# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_10juna
_audit_block_doi                 10.5517/ccdc.csd.cc2953wh
_database_code_depnum_ccdc_archive 'CCDC 2120086'
loop_
_audit_author_name
_audit_author_address
'AMIT CHAKRABORTY'
;TIFR HYDERABAD
India
;
_audit_update_record             
;
2021-11-03 deposited with the CCDC.	2022-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H56 Dy2 N6 Ni2 O18'
_chemical_formula_sum            'C54 H56 Dy2 N6 Ni2 O18'
_chemical_formula_weight         1519.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P b c n'

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

_cell_length_a                   14.952(5)
_cell_length_b                   24.363(5)
_cell_length_c                   14.825(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     5400(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3241
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      21.87

_exptl_crystal_description       Block
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2792
_exptl_absorpt_coefficient_mu    3.504
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_T_max  0.730
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20908
_diffrn_reflns_av_R_equivalents  0.1044
_diffrn_reflns_av_sigmaI/netI    0.1370
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.56
_diffrn_reflns_theta_max         25.50
_reflns_number_total             4804
_reflns_number_gt                2302
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0219P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4804
_refine_ls_number_parameters     380
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1543
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.0789
_refine_ls_wR_factor_gt          0.0595
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_restrained_S_all      0.986
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 1.0000 0.232277(17) 0.7500 0.02897(15) Uani 1 2 d S . .
Dy2 Dy 1.0000 0.066743(17) 0.7500 0.03538(17) Uani 1 2 d S . .
Ni1 Ni 0.83922(6) 0.14129(4) 0.66133(6) 0.0325(3) Uani 1 1 d . . .
O9 O 0.9789(3) 0.14677(17) 0.6651(3) 0.0298(12) Uani 1 1 d . . .
N1 N 0.8919(4) 0.2998(2) 0.8092(4) 0.0309(16) Uani 1 1 d . . .
O7 O 1.0951(4) -0.01643(19) 0.6999(3) 0.0440(15) Uani 1 1 d . . .
O2 O 1.0563(3) 0.27359(19) 0.8800(3) 0.0347(14) Uani 1 1 d . . .
O6 O 0.9457(4) 0.0288(2) 0.6192(4) 0.0481(16) Uani 1 1 d . . .
O3 O 0.8447(3) 0.20790(16) 0.7431(3) 0.0303(12) Uani 1 1 d . . .
O5 O 0.8285(4) 0.0782(2) 0.5707(3) 0.0447(15) Uani 1 1 d . . .
C23 C 0.8746(7) 0.0350(4) 0.5741(5) 0.044(2) Uani 1 1 d . . .
O4 O 0.8379(4) 0.1919(2) 0.5516(4) 0.0479(16) Uani 1 1 d D . .
O8 O 1.1521(3) 0.08271(17) 0.7359(3) 0.0340(13) Uani 1 1 d . . .
C14 C 0.6579(5) 0.1947(3) 0.6721(5) 0.039(2) Uani 1 1 d . . .
O1 O 1.1913(4) 0.3044(2) 0.9831(4) 0.0562(17) Uani 1 1 d . . .
C9 C 0.6974(5) 0.2434(3) 0.6988(5) 0.039(2) Uani 1 1 d . . .
C12 C 0.5293(6) 0.2415(4) 0.6157(6) 0.060(3) Uani 1 1 d . . .
H12 H 0.4735 0.2413 0.5880 0.072 Uiso 1 1 calc R . .
N2 N 0.8037(4) 0.2960(2) 0.7753(4) 0.039(2) Uani 1 1 d . . .
C1 C 1.2666(6) 0.3213(3) 1.0362(6) 0.084(3) Uani 1 1 d . . .
H1A H 1.2864 0.3568 1.0164 0.126 Uiso 1 1 calc R . .
H1B H 1.3142 0.2952 1.0293 0.126 Uiso 1 1 calc R . .
H1C H 1.2494 0.3232 1.0985 0.126 Uiso 1 1 calc R . .
C13 C 0.5740(5) 0.1945(4) 0.6291(5) 0.048(2) Uani 1 1 d . . .
H13 H 0.5493 0.1614 0.6099 0.057 Uiso 1 1 calc R . .
C24 C 0.8410(6) -0.0141(3) 0.5216(5) 0.065(3) Uani 1 1 d . . .
H24A H 0.8868 -0.0266 0.4812 0.097 Uiso 1 1 calc R . .
H24B H 0.7889 -0.0038 0.4876 0.097 Uiso 1 1 calc R . .
H24C H 0.8258 -0.0431 0.5628 0.097 Uiso 1 1 calc R . .
C3 C 1.1214(6) 0.3922(4) 1.0143(6) 0.058(3) Uani 1 1 d . . .
H3 H 1.1688 0.4031 1.0507 0.070 Uiso 1 1 calc R . .
C7 C 1.0524(5) 0.3227(3) 0.9167(5) 0.035(2) Uani 1 1 d . . .
C8 C 0.9031(5) 0.3424(3) 0.8592(5) 0.040(2) Uani 1 1 d . . .
H8 H 0.8540 0.3656 0.8650 0.047 Uiso 1 1 calc R . .
N3 N 0.7049(4) 0.1443(3) 0.6857(4) 0.0405(17) Uani 1 1 d . . .
C27 C 0.7881(5) 0.2486(3) 0.7412(6) 0.0327(19) Uani 1 1 d . . .
C10 C 0.6490(6) 0.2915(3) 0.6828(6) 0.054(3) Uani 1 1 d . . .
H10 H 0.6734 0.3251 0.6994 0.065 Uiso 1 1 calc R . .
C25 C 0.7949(6) 0.1847(3) 0.4704(6) 0.072(3) Uani 1 1 d . . .
H25A H 0.8366 0.1903 0.4220 0.108 Uiso 1 1 calc R . .
H25B H 0.7469 0.2107 0.4654 0.108 Uiso 1 1 calc R . .
H25C H 0.7713 0.1481 0.4672 0.108 Uiso 1 1 calc R . .
C2 C 1.1248(6) 0.3414(3) 0.9724(6) 0.044(2) Uani 1 1 d . . .
C5 C 0.9802(6) 0.4104(3) 0.9499(6) 0.056(3) Uani 1 1 d . . .
H5 H 0.9315 0.4337 0.9422 0.067 Uiso 1 1 calc R . .
C17 C 1.2123(5) 0.0422(3) 0.7420(6) 0.0381(19) Uani 1 1 d . . .
C16 C 1.1837(6) -0.0118(3) 0.7258(5) 0.042(2) Uani 1 1 d . . .
C18 C 1.3021(5) 0.0494(3) 0.7673(6) 0.050(3) Uani 1 1 d . . .
C11 C 0.5672(6) 0.2902(4) 0.6436(6) 0.066(3) Uani 1 1 d . . .
H11 H 0.5360 0.3228 0.6353 0.079 Uiso 1 1 calc R . .
C6 C 0.9810(5) 0.3583(3) 0.9062(5) 0.037(2) Uani 1 1 d . . .
C15 C 1.0680(5) -0.0664(3) 0.6584(6) 0.067(3) Uani 1 1 d . . .
H15A H 1.1087 -0.0754 0.6107 0.101 Uiso 1 1 calc R . .
H15B H 1.0088 -0.0621 0.6341 0.101 Uiso 1 1 calc R . .
H15C H 1.0679 -0.0952 0.7024 0.101 Uiso 1 1 calc R . .
C4 C 1.0505(7) 0.4266(3) 1.0035(7) 0.067(3) Uani 1 1 d . . .
H4A H 1.0496 0.4606 1.0319 0.081 Uiso 1 1 calc R . .
C22 C 1.3383(5) 0.1027(4) 0.7864(6) 0.054(3) Uani 1 1 d . . .
H22 H 1.3994 0.1072 0.7775 0.065 Uiso 1 1 calc R . .
C21 C 1.2410(6) -0.0561(3) 0.7347(6) 0.059(3) Uani 1 1 d . . .
H21 H 1.2206 -0.0914 0.7229 0.071 Uiso 1 1 calc R . .
C20 C 1.3288(6) -0.0476(4) 0.7612(7) 0.080(3) Uani 1 1 d . . .
H20 H 1.3671 -0.0772 0.7694 0.096 Uiso 1 1 calc R . .
C19 C 1.3580(6) 0.0041(4) 0.7750(6) 0.071(3) Uani 1 1 d . . .
H19 H 1.4177 0.0096 0.7903 0.085 Uiso 1 1 calc R . .
C26 C 1.0206(6) 0.1466(3) 0.5815(6) 0.079(3) Uani 1 1 d . . .
H26A H 0.9869 0.1243 0.5404 0.119 Uiso 1 1 calc R . .
H26B H 1.0799 0.1320 0.5875 0.119 Uiso 1 1 calc R . .
H26C H 1.0237 0.1835 0.5588 0.119 Uiso 1 1 calc R . .
H4 H 0.858(5) 0.2256(15) 0.561(6) 0.09(4) Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O2 2.332(5) . ?
Dy1 O2 2.332(5) 4_756 ?
Dy1 O3 2.399(4) 4_756 ?
Dy1 O3 2.399(4) . ?
Dy1 O9 2.455(4) . ?
Dy1 O9 2.455(4) 4_756 ?
Dy1 N1 2.468(6) . ?
Dy1 N1 2.468(6) 4_756 ?
Dy2 O6 2.297(6) 4_756 ?
Dy2 O6 2.297(6) . ?
Dy2 O8 2.316(4) . ?
Dy2 O8 2.317(4) 4_756 ?
Dy2 O9 2.342(4) 4_756 ?
Dy2 O9 2.342(4) . ?
Dy2 O7 2.585(5) . ?
Dy2 O7 2.585(5) 4_756 ?
Dy2 Ni1 3.2871(11) 4_756 ?
Dy2 Ni1 3.2871(11) . ?
Ni1 O3 2.027(4) . ?
Ni1 O4 2.042(5) . ?
Ni1 N3 2.042(6) . ?
Ni1 O5 2.048(5) . ?
Ni1 O8 2.092(5) 4_756 ?
Ni1 O9 2.094(4) . ?
O9 C26 1.386(9) . ?
N1 C8 1.288(8) . ?
N1 N2 1.415(7) . ?
O7 C16 1.383(8) . ?
O7 C15 1.422(7) . ?
O2 C7 1.316(8) . ?
O6 C23 1.265(9) . ?
O3 C27 1.304(8) . ?
O5 C23 1.259(9) . ?
C23 C24 1.513(10) . ?
O4 C25 1.374(8) . ?
O8 C17 1.339(7) . ?
O8 Ni1 2.092(5) 4_756 ?
C14 C9 1.382(9) . ?
C14 C13 1.407(9) . ?
C14 N3 1.429(8) . ?
O1 C2 1.353(8) . ?
O1 C1 1.434(9) . ?
C9 C10 1.399(10) . ?
C9 C27 1.500(9) . ?
C12 C13 1.342(10) . ?
C12 C11 1.378(10) . ?
N2 C27 1.281(9) . ?
C3 C4 1.360(11) . ?
C3 C2 1.385(10) . ?
C7 C6 1.384(10) . ?
C7 C2 1.437(10) . ?
C8 C6 1.410(10) . ?
N3 C22 1.272(9) 4_756 ?
C10 C11 1.354(10) . ?
C5 C4 1.375(10) . ?
C5 C6 1.425(10) . ?
C17 C16 1.404(10) . ?
C17 C18 1.405(10) . ?
C16 C21 1.384(9) . ?
C18 C19 1.389(10) . ?
C18 C22 1.434(10) . ?
C22 N3 1.272(9) 4_756 ?
C21 C20 1.385(11) . ?
C20 C19 1.349(10) . ?

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
O2 Dy1 O2 128.9(2) . 4_756 ?
O2 Dy1 O3 73.86(16) . 4_756 ?
O2 Dy1 O3 119.45(16) 4_756 4_756 ?
O2 Dy1 O3 119.45(16) . . ?
O2 Dy1 O3 73.86(16) 4_756 . ?
O3 Dy1 O3 151.3(2) 4_756 . ?
O2 Dy1 O9 146.80(15) . . ?
O2 Dy1 O9 84.02(15) 4_756 . ?
O3 Dy1 O9 86.34(15) 4_756 . ?
O3 Dy1 O9 69.13(14) . . ?
O2 Dy1 O9 84.03(15) . 4_756 ?
O2 Dy1 O9 146.80(15) 4_756 4_756 ?
O3 Dy1 O9 69.13(14) 4_756 4_756 ?
O3 Dy1 O9 86.33(15) . 4_756 ?
O9 Dy1 O9 63.9(2) . 4_756 ?
O2 Dy1 N1 69.80(18) . . ?
O2 Dy1 N1 76.70(18) 4_756 . ?
O3 Dy1 N1 141.61(19) 4_756 . ?
O3 Dy1 N1 63.01(17) . . ?
O9 Dy1 N1 131.62(18) . . ?
O9 Dy1 N1 117.85(17) 4_756 . ?
O2 Dy1 N1 76.70(18) . 4_756 ?
O2 Dy1 N1 69.80(18) 4_756 4_756 ?
O3 Dy1 N1 63.01(17) 4_756 4_756 ?
O3 Dy1 N1 141.61(19) . 4_756 ?
O9 Dy1 N1 117.85(17) . 4_756 ?
O9 Dy1 N1 131.62(18) 4_756 4_756 ?
N1 Dy1 N1 96.4(3) . 4_756 ?
O6 Dy2 O6 132.5(3) 4_756 . ?
O6 Dy2 O8 78.29(18) 4_756 . ?
O6 Dy2 O8 109.76(18) . . ?
O6 Dy2 O8 109.76(18) 4_756 4_756 ?
O6 Dy2 O8 78.29(18) . 4_756 ?
O8 Dy2 O8 160.7(2) . 4_756 ?
O6 Dy2 O9 80.41(16) 4_756 4_756 ?
O6 Dy2 O9 146.77(17) . 4_756 ?
O8 Dy2 O9 77.11(15) . 4_756 ?
O8 Dy2 O9 86.77(15) 4_756 4_756 ?
O6 Dy2 O9 146.77(17) 4_756 . ?
O6 Dy2 O9 80.41(16) . . ?
O8 Dy2 O9 86.77(15) . . ?
O8 Dy2 O9 77.11(15) 4_756 . ?
O9 Dy2 O9 67.3(2) 4_756 . ?
O6 Dy2 O7 74.50(17) 4_756 . ?
O6 Dy2 O7 68.67(18) . . ?
O8 Dy2 O7 64.24(15) . . ?
O8 Dy2 O7 134.25(16) 4_756 . ?
O9 Dy2 O7 137.14(16) 4_756 . ?
O9 Dy2 O7 124.88(15) . . ?
O6 Dy2 O7 68.68(18) 4_756 4_756 ?
O6 Dy2 O7 74.50(17) . 4_756 ?
O8 Dy2 O7 134.25(16) . 4_756 ?
O8 Dy2 O7 64.24(15) 4_756 4_756 ?
O9 Dy2 O7 124.89(15) 4_756 4_756 ?
O9 Dy2 O7 137.14(16) . 4_756 ?
O7 Dy2 O7 76.8(2) . 4_756 ?
O6 Dy2 Ni1 68.04(13) 4_756 4_756 ?
O6 Dy2 Ni1 144.94(14) . 4_756 ?
O8 Dy2 Ni1 39.24(11) . 4_756 ?
O8 Dy2 Ni1 126.08(11) 4_756 4_756 ?
O9 Dy2 Ni1 39.36(10) 4_756 4_756 ?
O9 Dy2 Ni1 81.57(10) . 4_756 ?
O7 Dy2 Ni1 98.37(12) . 4_756 ?
O7 Dy2 Ni1 136.11(12) 4_756 4_756 ?
O6 Dy2 Ni1 144.93(13) 4_756 . ?
O6 Dy2 Ni1 68.05(13) . . ?
O8 Dy2 Ni1 126.09(11) . . ?
O8 Dy2 Ni1 39.24(11) 4_756 . ?
O9 Dy2 Ni1 81.57(10) 4_756 . ?
O9 Dy2 Ni1 39.36(10) . . ?
O7 Dy2 Ni1 136.11(12) . . ?
O7 Dy2 Ni1 98.37(12) 4_756 . ?
Ni1 Dy2 Ni1 112.93(4) 4_756 . ?
O3 Ni1 O4 89.6(2) . . ?
O3 Ni1 N3 84.5(2) . . ?
O4 Ni1 N3 96.3(3) . . ?
O3 Ni1 O5 175.1(2) . . ?
O4 Ni1 O5 86.0(2) . . ?
N3 Ni1 O5 93.8(2) . . ?
O3 Ni1 O8 96.22(19) . 4_756 ?
O4 Ni1 O8 173.3(2) . 4_756 ?
N3 Ni1 O8 87.5(2) . 4_756 ?
O5 Ni1 O8 88.33(19) . 4_756 ?
O3 Ni1 O9 83.85(17) . . ?
O4 Ni1 O9 89.6(2) . . ?
N3 Ni1 O9 167.0(2) . . ?
O5 Ni1 O9 98.2(2) . . ?
O8 Ni1 O9 87.84(17) 4_756 . ?
O3 Ni1 Dy2 100.01(13) . . ?
O4 Ni1 Dy2 131.27(17) . . ?
N3 Ni1 Dy2 131.95(19) . . ?
O5 Ni1 Dy2 84.53(16) . . ?
O8 Ni1 Dy2 44.47(12) 4_756 . ?
O9 Ni1 Dy2 45.18(12) . . ?
C26 O9 Ni1 115.1(5) . . ?
C26 O9 Dy2 114.7(4) . . ?
Ni1 O9 Dy2 95.46(16) . . ?
C26 O9 Dy1 113.8(4) . . ?
Ni1 O9 Dy1 101.28(17) . . ?
Dy2 O9 Dy1 114.42(17) . . ?
C8 N1 N2 112.3(6) . . ?
C8 N1 Dy1 131.1(5) . . ?
N2 N1 Dy1 116.2(4) . . ?
C16 O7 C15 117.7(6) . . ?
C16 O7 Dy2 112.5(4) . . ?
C15 O7 Dy2 129.6(5) . . ?
C7 O2 Dy1 135.9(5) . . ?
C23 O6 Dy2 134.1(5) . . ?
C27 O3 Ni1 124.8(5) . . ?
C27 O3 Dy1 116.1(4) . . ?
Ni1 O3 Dy1 105.24(19) . . ?
C23 O5 Ni1 124.0(5) . . ?
O5 C23 O6 125.5(8) . . ?
O5 C23 C24 117.3(8) . . ?
O6 C23 C24 117.2(8) . . ?
C25 O4 Ni1 128.7(5) . . ?
C17 O8 Ni1 114.3(5) . 4_756 ?
C17 O8 Dy2 122.0(4) . . ?
Ni1 O8 Dy2 96.29(18) 4_756 . ?
C9 C14 C13 121.0(7) . . ?
C9 C14 N3 119.1(7) . . ?
C13 C14 N3 119.9(7) . . ?
C2 O1 C1 116.7(6) . . ?
C14 C9 C10 116.7(7) . . ?
C14 C9 C27 125.4(7) . . ?
C10 C9 C27 117.9(7) . . ?
C13 C12 C11 119.1(8) . . ?
C27 N2 N1 111.6(6) . . ?
C12 C13 C14 120.5(8) . . ?
C4 C3 C2 121.7(9) . . ?
O2 C7 C6 123.9(7) . . ?
O2 C7 C2 119.5(8) . . ?
C6 C7 C2 116.6(7) . . ?
N1 C8 C6 127.8(8) . . ?
C22 N3 C14 118.8(7) 4_756 . ?
C22 N3 Ni1 121.9(6) 4_756 . ?
C14 N3 Ni1 119.3(5) . . ?
N2 C27 O3 124.0(7) . . ?
N2 C27 C9 113.9(7) . . ?
O3 C27 C9 122.0(7) . . ?
C11 C10 C9 121.4(8) . . ?
O1 C2 C3 124.9(8) . . ?
O1 C2 C7 114.2(7) . . ?
C3 C2 C7 120.9(8) . . ?
C4 C5 C6 120.8(8) . . ?
O8 C17 C16 118.2(7) . . ?
O8 C17 C18 124.7(7) . . ?
C16 C17 C18 117.0(7) . . ?
O7 C16 C21 123.7(7) . . ?
O7 C16 C17 114.6(7) . . ?
C21 C16 C17 121.6(8) . . ?
C19 C18 C17 119.9(8) . . ?
C19 C18 C22 118.4(8) . . ?
C17 C18 C22 121.7(7) . . ?
C10 C11 C12 121.4(8) . . ?
C7 C6 C8 121.4(7) . . ?
C7 C6 C5 120.8(7) . . ?
C8 C6 C5 117.5(7) . . ?
C3 C4 C5 119.2(8) . . ?
N3 C22 C18 126.5(8) 4_756 . ?
C16 C21 C20 119.8(8) . . ?
C19 C20 C21 119.3(8) . . ?
C20 C19 C18 122.3(8) . . ?

_diffrn_measured_fraction_theta_max 0.955
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.955
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.132
####################################################################### 
# 
# 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_10junb
_database_code_depnum_ccdc_archive 'CCDC 2120087'
loop_
_audit_author_name
_audit_author_address
'AMIT CHAKRABORTY'
;TIFR HYDERABAD
India
;
_audit_update_record             
;
2021-11-03 deposited with the CCDC.	2022-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H56 Gd2 N6 Ni2 O18'
_chemical_formula_sum            'C54 H56 Gd2 N6 Ni2 O18'
_chemical_formula_weight         1508.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P b c n'

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

_cell_length_a                   14.939(5)
_cell_length_b                   24.343(5)
_cell_length_c                   14.845(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     5399(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5623
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      26.30

_exptl_crystal_description       block
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3000.0
_exptl_absorpt_coefficient_mu    3.193
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_T_max  0.682
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20805
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.73
_diffrn_reflns_theta_max         25.50
_reflns_number_total             4962
_reflns_number_gt                2957
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0328P)²+3.2482P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4962
_refine_ls_number_parameters     380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.0893
_refine_ls_wR_factor_gt          0.0745
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.064
_refine_ls_shift/su_mean         0.003

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 1.0000 0.066463(14) 0.7500 0.03693(14) Uani 1 2 d S . .
Gd2 Gd 1.0000 0.233300(14) 0.7500 0.02995(12) Uani 1 2 d S . .
Ni1 Ni 0.83783(5) 0.14206(3) 0.66142(5) 0.0345(2) Uani 1 1 d . . .
O5 O 0.9780(2) 0.14719(13) 0.6639(2) 0.0326(9) Uani 1 1 d . . .
O4 O 1.0568(3) 0.27522(15) 0.8810(2) 0.0378(10) Uani 1 1 d . . .
O1 O 0.9025(3) -0.01601(15) 0.8003(3) 0.0513(12) Uani 1 1 d . . .
O3 O 0.8431(2) 0.20871(14) 0.7440(2) 0.0335(9) Uani 1 1 d . . .
O2 O 0.8457(2) 0.08343(14) 0.7631(2) 0.0382(10) Uani 1 1 d . . .
C25 C 0.8713(5) 0.0353(3) 0.5731(4) 0.0465(17) Uani 1 1 d . . .
N3 N 0.8900(3) 0.30065(18) 0.8118(3) 0.0364(12) Uani 1 1 d . . .
O8 O 0.8376(3) 0.19285(18) 0.5523(3) 0.0515(13) Uani 1 1 d . . .
O7 O 0.8279(3) 0.07868(16) 0.5709(3) 0.0466(11) Uani 1 1 d . . .
C20 C 1.2675(5) 0.3227(3) 1.0362(6) 0.083(3) Uani 1 1 d . . .
H20A H 1.2931 0.3553 1.0105 0.124 Uiso 1 1 calc R . .
H20B H 1.3114 0.2939 1.0363 0.124 Uiso 1 1 calc R . .
H20C H 1.2488 0.3301 1.0969 0.124 Uiso 1 1 calc R . .
O6 O 0.9431(3) 0.02793(16) 0.6177(3) 0.0495(11) Uani 1 1 d . . .
C16 C 1.0480(6) 0.4276(3) 1.0064(5) 0.068(2) Uani 1 1 d . . .
H16 H 1.0468 0.4619 1.0339 0.082 Uiso 1 1 calc R . .
C17 C 1.1203(5) 0.3932(3) 1.0175(5) 0.0567(19) Uani 1 1 d . . .
H17 H 1.1680 0.4038 1.0538 0.068 Uiso 1 1 calc R . .
C22 C 0.8362(5) -0.0131(2) 0.5197(5) 0.071(2) Uani 1 1 d . . .
H22A H 0.8143 -0.0407 0.5603 0.106 Uiso 1 1 calc R . .
H22B H 0.8837 -0.0282 0.4838 0.106 Uiso 1 1 calc R . .
H22C H 0.7885 -0.0011 0.4811 0.106 Uiso 1 1 calc R . .
C8 C 0.5728(4) 0.1953(3) 0.6288(4) 0.0533(18) Uani 1 1 d . . .
H8A H 0.5477 0.1623 0.6103 0.064 Uiso 1 1 calc R . .
C12 C 0.6969(4) 0.2450(2) 0.6979(4) 0.0367(15) Uani 1 1 d . . .
C19 C 1.0523(4) 0.3237(2) 0.9177(4) 0.0353(15) Uani 1 1 d . . .
O9 O 1.1918(3) 0.30596(18) 0.9838(3) 0.0596(13) Uani 1 1 d . . .
C7 C 0.6566(4) 0.1956(2) 0.6704(4) 0.0422(15) Uani 1 1 d . . .
N2 N 0.8023(3) 0.2974(2) 0.7769(3) 0.0409(13) Uani 1 1 d . . .
C9 C 0.5281(5) 0.2428(3) 0.6152(5) 0.064(2) Uani 1 1 d . . .
H9 H 0.4719 0.2424 0.5882 0.077 Uiso 1 1 calc R . .
C28 C 0.7862(4) 0.2497(2) 0.7413(4) 0.0343(14) Uani 1 1 d . . .
C18 C 1.1222(4) 0.3427(2) 0.9744(4) 0.0427(16) Uani 1 1 d . . .
C10 C 0.5661(5) 0.2919(3) 0.6414(5) 0.068(2) Uani 1 1 d . . .
H10 H 0.5358 0.3247 0.6309 0.082 Uiso 1 1 calc R . .
C15 C 0.9775(5) 0.4102(2) 0.9542(5) 0.061(2) Uani 1 1 d . . .
H15 H 0.9274 0.4326 0.9484 0.074 Uiso 1 1 calc R . .
C13 C 0.9006(4) 0.3434(2) 0.8603(4) 0.0412(16) Uani 1 1 d . . .
H13 H 0.8519 0.3670 0.8645 0.049 Uiso 1 1 calc R . .
C11 C 0.6473(5) 0.2927(3) 0.6822(5) 0.059(2) Uani 1 1 d . . .
H11 H 0.6708 0.3263 0.7005 0.071 Uiso 1 1 calc R . .
C6 C 0.6593(4) 0.1030(3) 0.7126(5) 0.0536(18) Uani 1 1 d . . .
H6 H 0.5978 0.1071 0.7197 0.064 Uiso 1 1 calc R . .
C4 C 0.7863(4) 0.0423(2) 0.7582(4) 0.0401(15) Uani 1 1 d . . .
C1 C 0.9298(5) -0.0668(2) 0.8411(5) 0.071(2) Uani 1 1 d . . .
H1A H 0.8894 -0.0759 0.8890 0.107 Uiso 1 1 calc R . .
H1B H 0.9893 -0.0629 0.8648 0.107 Uiso 1 1 calc R . .
H1C H 0.9291 -0.0954 0.7967 0.107 Uiso 1 1 calc R . .
C2 C 0.8134(5) -0.0117(2) 0.7759(4) 0.0466(18) Uani 1 1 d . . .
N1 N 0.7034(3) 0.1448(2) 0.6864(3) 0.0436(13) Uani 1 1 d . . .
C14 C 0.9791(4) 0.3589(2) 0.9087(4) 0.0399(16) Uani 1 1 d . . .
C5 C 0.6967(4) 0.0500(3) 0.7321(5) 0.0525(19) Uani 1 1 d . . .
C24 C 0.7952(6) 0.1866(3) 0.4709(5) 0.083(3) Uani 1 1 d . . .
H24A H 0.7838 0.1484 0.4603 0.125 Uiso 1 1 calc R . .
H24B H 0.8326 0.2008 0.4238 0.125 Uiso 1 1 calc R . .
H24C H 0.7396 0.2063 0.4717 0.125 Uiso 1 1 calc R . .
C3 C 0.7574(5) -0.0558(3) 0.7651(5) 0.065(2) Uani 1 1 d . . .
H3 H 0.7782 -0.0911 0.7764 0.077 Uiso 1 1 calc R . .
C23 C 1.0182(5) 0.1465(3) 0.5793(6) 0.088(3) Uani 1 1 d . . .
H23A H 0.9740 0.1384 0.5343 0.132 Uiso 1 1 calc R . .
H23B H 1.0641 0.1189 0.5781 0.132 Uiso 1 1 calc R . .
H23C H 1.0443 0.1818 0.5672 0.132 Uiso 1 1 calc R . .
C29 C 0.6698(5) -0.0478(3) 0.7375(5) 0.076(2) Uani 1 1 d . . .
H29 H 0.6324 -0.0777 0.7278 0.091 Uiso 1 1 calc R . .
C30 C 0.6390(5) 0.0042(3) 0.7245(5) 0.073(2) Uani 1 1 d . . .
H30 H 0.5790 0.0097 0.7104 0.087 Uiso 1 1 calc R . .
H8 H 0.854(4) 0.224(2) 0.570(4) 0.05(2) Uiso 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 O6 2.337(4) . ?
Gd1 O6 2.337(4) 4_756 ?
Gd1 O2 2.350(4) 4_756 ?
Gd1 O2 2.350(4) . ?
Gd1 O5 2.367(3) . ?
Gd1 O5 2.367(3) 4_756 ?
Gd1 O1 2.591(4) 4_756 ?
Gd1 O1 2.591(4) . ?
Gd1 Ni1 3.3142(10) 4_756 ?
Gd1 Ni1 3.3143(10) . ?
Gd1 Gd2 4.0613(10) . ?
Gd2 O4 2.354(4) . ?
Gd2 O4 2.354(4) 4_756 ?
Gd2 O3 2.421(4) 4_756 ?
Gd2 O3 2.421(4) . ?
Gd2 O5 2.477(3) 4_756 ?
Gd2 O5 2.477(3) . ?
Gd2 N3 2.496(4) . ?
Gd2 N3 2.496(5) 4_756 ?
Gd2 Ni1 3.5400(10) 4_756 ?
Gd2 Ni1 3.5401(10) . ?
Ni1 O3 2.035(3) . ?
Ni1 O8 2.038(4) . ?
Ni1 N1 2.044(5) . ?
Ni1 O7 2.052(4) . ?
Ni1 O2 2.080(4) . ?
Ni1 O5 2.099(4) . ?
O5 C23 1.392(9) . ?
O4 C19 1.303(6) . ?
O1 C2 1.384(7) . ?
O1 C1 1.435(7) . ?
O3 C28 1.312(6) . ?
O2 C4 1.339(6) . ?
C25 O7 1.240(7) . ?
C25 O6 1.272(7) . ?
C25 C22 1.514(8) . ?
N3 C13 1.274(6) . ?
N3 N2 1.412(6) . ?
O8 C24 1.373(7) . ?
C20 O9 1.431(7) . ?
C16 C15 1.375(9) . ?
C16 C17 1.377(9) . ?
C17 C18 1.384(8) . ?
C8 C9 1.350(8) . ?
C8 C7 1.395(8) . ?
C12 C11 1.398(8) . ?
C12 C7 1.405(8) . ?
C12 C28 1.484(7) . ?
C19 C14 1.395(8) . ?
C19 C18 1.419(8) . ?
O9 C18 1.379(7) . ?
C7 N1 1.441(7) . ?
N2 C28 1.299(7) . ?
C9 C10 1.378(9) . ?
C10 C11 1.357(8) . ?
C15 C14 1.419(8) . ?
C13 C14 1.426(8) . ?
C6 N1 1.273(7) . ?
C6 C5 1.435(8) . ?
C4 C2 1.400(8) . ?
C4 C5 1.406(8) . ?
C2 C3 1.371(8) . ?
C5 C30 1.414(8) . ?
C3 C29 1.384(10) . ?
C29 C30 1.360(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
O6 Gd1 O6 132.7(2) . 4_756 ?
O6 Gd1 O2 110.98(14) . 4_756 ?
O6 Gd1 O2 77.47(14) 4_756 4_756 ?
O6 Gd1 O2 77.48(14) . . ?
O6 Gd1 O2 110.98(14) 4_756 . ?
O2 Gd1 O2 159.76(17) 4_756 . ?
O6 Gd1 O5 80.15(13) . . ?
O6 Gd1 O5 146.89(13) 4_756 . ?
O2 Gd1 O5 86.87(12) 4_756 . ?
O2 Gd1 O5 76.28(12) . . ?
O6 Gd1 O5 146.89(13) . 4_756 ?
O6 Gd1 O5 80.15(13) 4_756 4_756 ?
O2 Gd1 O5 76.28(12) 4_756 4_756 ?
O2 Gd1 O5 86.86(12) . 4_756 ?
O5 Gd1 O5 67.77(17) . 4_756 ?
O6 Gd1 O1 69.58(14) . 4_756 ?
O6 Gd1 O1 74.14(14) 4_756 4_756 ?
O2 Gd1 O1 63.94(13) 4_756 4_756 ?
O2 Gd1 O1 135.38(13) . 4_756 ?
O5 Gd1 O1 124.43(12) . 4_756 ?
O5 Gd1 O1 136.15(13) 4_756 4_756 ?
O6 Gd1 O1 74.13(14) . . ?
O6 Gd1 O1 69.58(14) 4_756 . ?
O2 Gd1 O1 135.38(13) 4_756 . ?
O2 Gd1 O1 63.94(13) . . ?
O5 Gd1 O1 136.15(13) . . ?
O5 Gd1 O1 124.44(12) 4_756 . ?
O1 Gd1 O1 78.40(18) 4_756 . ?
O6 Gd1 Ni1 145.32(11) . 4_756 ?
O6 Gd1 Ni1 67.88(10) 4_756 4_756 ?
O2 Gd1 Ni1 38.57(9) 4_756 4_756 ?
O2 Gd1 Ni1 125.92(9) . 4_756 ?
O5 Gd1 Ni1 81.64(9) . 4_756 ?
O5 Gd1 Ni1 39.06(9) 4_756 4_756 ?
O1 Gd1 Ni1 97.68(10) 4_756 4_756 ?
O1 Gd1 Ni1 136.63(10) . 4_756 ?
O6 Gd1 Ni1 67.88(10) . . ?
O6 Gd1 Ni1 145.32(10) 4_756 . ?
O2 Gd1 Ni1 125.92(9) 4_756 . ?
O2 Gd1 Ni1 38.57(9) . . ?
O5 Gd1 Ni1 39.06(9) . . ?
O5 Gd1 Ni1 81.64(9) 4_756 . ?
O1 Gd1 Ni1 136.63(10) 4_756 . ?
O1 Gd1 Ni1 97.68(10) . . ?
Ni1 Gd1 Ni1 112.55(3) 4_756 . ?
O6 Gd1 Gd2 113.67(10) . . ?
O6 Gd1 Gd2 113.67(10) 4_756 . ?
O2 Gd1 Gd2 79.88(9) 4_756 . ?
O2 Gd1 Gd2 79.88(9) . . ?
O5 Gd1 Gd2 33.89(8) . . ?
O5 Gd1 Gd2 33.89(8) 4_756 . ?
O1 Gd1 Gd2 140.80(9) 4_756 . ?
O1 Gd1 Gd2 140.80(9) . . ?
Ni1 Gd1 Gd2 56.275(16) 4_756 . ?
Ni1 Gd1 Gd2 56.275(16) . . ?
O4 Gd2 O4 128.62(18) . 4_756 ?
O4 Gd2 O3 74.20(12) . 4_756 ?
O4 Gd2 O3 119.12(13) 4_756 4_756 ?
O4 Gd2 O3 119.11(13) . . ?
O4 Gd2 O3 74.20(13) 4_756 . ?
O3 Gd2 O3 151.37(16) 4_756 . ?
O4 Gd2 O5 83.85(12) . 4_756 ?
O4 Gd2 O5 147.23(12) 4_756 4_756 ?
O3 Gd2 O5 69.13(12) 4_756 4_756 ?
O3 Gd2 O5 86.44(12) . 4_756 ?
O4 Gd2 O5 147.23(12) . . ?
O4 Gd2 O5 83.85(12) 4_756 . ?
O3 Gd2 O5 86.44(12) 4_756 . ?
O3 Gd2 O5 69.13(12) . . ?
O5 Gd2 O5 64.39(16) 4_756 . ?
O4 Gd2 N3 69.45(14) . . ?
O4 Gd2 N3 77.38(13) 4_756 . ?
O3 Gd2 N3 141.84(14) 4_756 . ?
O3 Gd2 N3 62.51(14) . . ?
O5 Gd2 N3 116.95(13) 4_756 . ?
O5 Gd2 N3 131.18(14) . . ?
O4 Gd2 N3 77.38(13) . 4_756 ?
O4 Gd2 N3 69.45(14) 4_756 4_756 ?
O3 Gd2 N3 62.51(14) 4_756 4_756 ?
O3 Gd2 N3 141.84(14) . 4_756 ?
O5 Gd2 N3 131.18(14) 4_756 4_756 ?
O5 Gd2 N3 116.95(13) . 4_756 ?
N3 Gd2 N3 97.9(2) . 4_756 ?
O4 Gd2 Ni1 73.65(9) . 4_756 ?
O4 Gd2 Ni1 145.64(9) 4_756 4_756 ?
O3 Gd2 Ni1 33.76(8) 4_756 4_756 ?
O3 Gd2 Ni1 121.41(8) . 4_756 ?
O5 Gd2 Ni1 35.58(8) 4_756 4_756 ?
O5 Gd2 Ni1 75.60(8) . 4_756 ?
N3 Gd2 Ni1 136.56(10) . 4_756 ?
N3 Gd2 Ni1 95.64(11) 4_756 4_756 ?
O4 Gd2 Ni1 145.64(9) . . ?
O4 Gd2 Ni1 73.65(9) 4_756 . ?
O3 Gd2 Ni1 121.41(8) 4_756 . ?
O3 Gd2 Ni1 33.76(8) . . ?
O5 Gd2 Ni1 75.60(8) 4_756 . ?
O5 Gd2 Ni1 35.58(8) . . ?
N3 Gd2 Ni1 95.64(11) . . ?
N3 Gd2 Ni1 136.56(11) 4_756 . ?
Ni1 Gd2 Ni1 102.28(3) 4_756 . ?
O4 Gd2 Gd1 115.69(9) . . ?
O4 Gd2 Gd1 115.69(9) 4_756 . ?
O3 Gd2 Gd1 75.69(8) 4_756 . ?
O3 Gd2 Gd1 75.69(8) . . ?
O5 Gd2 Gd1 32.20(8) 4_756 . ?
O5 Gd2 Gd1 32.20(8) . . ?
N3 Gd2 Gd1 131.06(11) . . ?
N3 Gd2 Gd1 131.06(11) 4_756 . ?
Ni1 Gd2 Gd1 51.138(16) 4_756 . ?
Ni1 Gd2 Gd1 51.139(15) . . ?
O3 Ni1 O8 89.73(17) . . ?
O3 Ni1 N1 84.41(17) . . ?
O8 Ni1 N1 97.1(2) . . ?
O3 Ni1 O7 175.57(16) . . ?
O8 Ni1 O7 86.29(18) . . ?
N1 Ni1 O7 94.14(18) . . ?
O3 Ni1 O2 96.17(15) . . ?
O8 Ni1 O2 173.19(17) . . ?
N1 Ni1 O2 86.91(18) . . ?
O7 Ni1 O2 87.92(15) . . ?
O3 Ni1 O5 84.48(14) . . ?
O8 Ni1 O5 88.80(17) . . ?
N1 Ni1 O5 167.40(17) . . ?
O7 Ni1 O5 97.37(15) . . ?
O2 Ni1 O5 88.40(14) . . ?
O3 Ni1 Gd1 100.11(10) . . ?
O8 Ni1 Gd1 130.79(14) . . ?
N1 Ni1 Gd1 131.65(15) . . ?
O7 Ni1 Gd1 83.99(12) . . ?
O2 Ni1 Gd1 44.78(10) . . ?
O5 Ni1 Gd1 45.30(9) . . ?
O3 Ni1 Gd2 41.39(10) . . ?
O8 Ni1 Gd2 85.15(13) . . ?
N1 Ni1 Gd2 125.80(14) . . ?
O7 Ni1 Gd2 139.87(12) . . ?
O2 Ni1 Gd2 97.03(10) . . ?
O5 Ni1 Gd2 43.38(9) . . ?
Gd1 Ni1 Gd2 72.59(2) . . ?
C23 O5 Ni1 114.5(4) . . ?
C23 O5 Gd1 114.7(4) . . ?
Ni1 O5 Gd1 95.64(13) . . ?
C23 O5 Gd2 114.7(4) . . ?
Ni1 O5 Gd2 101.04(13) . . ?
Gd1 O5 Gd2 113.92(14) . . ?
C19 O4 Gd2 136.1(3) . . ?
C2 O1 C1 116.8(5) . . ?
C2 O1 Gd1 114.0(3) . . ?
C1 O1 Gd1 129.0(4) . . ?
C28 O3 Ni1 124.2(3) . . ?
C28 O3 Gd2 116.1(3) . . ?
Ni1 O3 Gd2 104.85(14) . . ?
C4 O2 Ni1 115.8(3) . . ?
C4 O2 Gd1 120.9(3) . . ?
Ni1 O2 Gd1 96.65(14) . . ?
O7 C25 O6 125.1(6) . . ?
O7 C25 C22 117.9(6) . . ?
O6 C25 C22 117.0(6) . . ?
C13 N3 N2 111.6(5) . . ?
C13 N3 Gd2 131.4(4) . . ?
N2 N3 Gd2 116.1(3) . . ?
C24 O8 Ni1 129.3(4) . . ?
C25 O7 Ni1 125.8(4) . . ?
C25 O6 Gd1 133.4(4) . . ?
C15 C16 C17 118.8(6) . . ?
C16 C17 C18 120.0(6) . . ?
C9 C8 C7 120.4(6) . . ?
C11 C12 C7 115.7(5) . . ?
C11 C12 C28 119.0(5) . . ?
C7 C12 C28 125.3(5) . . ?
O4 C19 C14 123.9(5) . . ?
O4 C19 C18 120.3(5) . . ?
C14 C19 C18 115.7(5) . . ?
C18 O9 C20 117.8(5) . . ?
C8 C7 C12 121.2(6) . . ?
C8 C7 N1 120.2(5) . . ?
C12 C7 N1 118.6(5) . . ?
C28 N2 N3 111.8(5) . . ?
C8 C9 C10 119.7(6) . . ?
N2 C28 O3 123.2(5) . . ?
N2 C28 C12 114.3(5) . . ?
O3 C28 C12 122.5(5) . . ?
O9 C18 C17 122.9(6) . . ?
O9 C18 C19 113.8(5) . . ?
C17 C18 C19 123.2(6) . . ?
C11 C10 C9 120.5(6) . . ?
C16 C15 C14 121.7(6) . . ?
N3 C13 C14 127.1(6) . . ?
C10 C11 C12 122.5(6) . . ?
N1 C6 C5 125.4(6) . . ?
O2 C4 C2 120.0(6) . . ?
O2 C4 C5 123.1(5) . . ?
C2 C4 C5 116.8(6) . . ?
C3 C2 O1 123.9(6) . . ?
C3 C2 C4 122.5(6) . . ?
O1 C2 C4 113.5(5) . . ?
C6 N1 C7 119.1(5) . . ?
C6 N1 Ni1 122.5(4) . . ?
C7 N1 Ni1 118.3(4) . . ?
C19 C14 C15 120.5(6) . . ?
C19 C14 C13 122.0(5) . . ?
C15 C14 C13 117.4(6) . . ?
C4 C5 C30 119.8(6) . . ?
C4 C5 C6 123.1(6) . . ?
C30 C5 C6 117.1(6) . . ?
C2 C3 C29 120.1(7) . . ?
C30 C29 C3 119.5(7) . . ?
C29 C30 C5 121.1(7) . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.098
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.106
####################################################################### 
# 
# 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_6maya
_database_code_depnum_ccdc_archive 'CCDC 2120513'
loop_
_audit_author_name
_audit_author_address
'NAUSHAD AHMED'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2021-11-07 deposited with the CCDC.	2022-08-29 downloaded from the CCDC.
;
_audit_creation_date             2020-05-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H56 N6 Ni2 O18 Tb2'
_chemical_formula_sum            'C54 H56 N6 Ni2 O18 Tb2'
_chemical_formula_weight         1512.29
_chemical_melting_point          185
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'

_cell_length_a                   14.824(3)
_cell_length_b                   24.353(5)
_cell_length_c                   14.610(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5275(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4120
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      2.57
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.435
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  0.565411
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.1258 before and 0.0310 after correction.
The Ratio of minimum to maximum transmission is 0.5654.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   block
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3008.0
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            27129
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         1.608
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3591
_reflns_number_total             4915
_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 v6.45A (Bruker, 2003)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_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    ?
_refine_diff_density_max         1.763
_refine_diff_density_min         -1.160
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         4915
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0469P)²+18.8513P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1168
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O9-H9
 0.85 with sigma of 0.01
 C028-H9
 1.861137 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C10(H10), C22(H22), C16(H16), C8(H8), C21(H21), C11(H11), C13(H13),
 C5(H5), C4(H4), C12(H12), C3(H3)
3.b Idealised Me refined as rotating group:
 C028(H02A,H02B,H02C), C23(H23A,H23B,H23C), C1(H1A,H1B,H1C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 1.0000 0.06583(2) 0.2500 0.02391(14) Uani 1 2 d S T P . .
Tb2 Tb 1.0000 0.23194(2) 0.2500 0.02024(14) Uani 1 2 d S T P . .
Ni1 Ni 0.83719(5) 0.14120(3) 0.34057(6) 0.0224(2) Uani 1 1 d . . . . .
O6 O 0.9783(3) 0.14612(16) 0.3372(3) 0.0233(10) Uani 1 1 d . . . . .
O7 O 1.0560(3) 0.02782(17) 0.1158(3) 0.0294(11) Uani 1 1 d . . . . .
O1 O 0.9032(3) -0.01662(17) 0.2010(3) 0.0315(11) Uani 1 1 d . . . . .
O5 O 0.9433(3) 0.27377(17) 0.3829(3) 0.0259(10) Uani 1 1 d . . . . .
O8 O 1.1726(3) 0.07787(17) 0.0665(3) 0.0269(10) Uani 1 1 d . . . . .
C25 C 1.1266(4) 0.0341(3) 0.0688(4) 0.0271(15) Uani 1 1 d . . . . .
O2 O 0.8451(3) 0.08240(17) 0.2378(3) 0.0238(10) Uani 1 1 d . . . . .
C20 C 0.8756(5) 0.3921(3) 0.5174(5) 0.0358(17) Uani 1 1 d . . . . .
H20 H 0.8273 0.4031 0.5536 0.043 Uiso 1 1 calc R . . . .
O3 O 0.8430(3) 0.20807(17) 0.2571(3) 0.0223(9) Uani 1 1 d . . . . .
N2 N 1.1091(3) 0.3004(2) 0.3094(4) 0.0263(12) Uani 1 1 d . . . . .
O4 O 0.8060(3) 0.30414(18) 0.4858(3) 0.0336(11) Uani 1 1 d . . . . .
C19 C 0.8746(4) 0.3417(3) 0.4763(5) 0.0273(15) Uani 1 1 d . . . . .
C18 C 0.9463(4) 0.3232(3) 0.4186(4) 0.0256(14) Uani 1 1 d . . . . .
C14 C 0.6954(4) 0.2443(3) 0.3045(5) 0.0257(15) Uani 1 1 d . . . . .
C10 C 0.5689(4) 0.1940(3) 0.3720(5) 0.0309(16) Uani 1 1 d . . . . .
H10 H 0.5436 0.1607 0.3895 0.037 Uiso 1 1 calc R . . . .
N3 N 1.1969(4) 0.2970(2) 0.2728(4) 0.0286(13) Uani 1 1 d . . . . .
O9 O 0.8408(3) 0.19112(18) 0.4517(3) 0.0328(11) Uani 1 1 d D . . . .
H9 H 0.851(4) 0.2245(7) 0.440(3) 0.049 Uiso 1 1 d DR . . . .
N1 N 0.7014(3) 0.1439(2) 0.3173(4) 0.0246(12) Uani 1 1 d . . . . .
C7 C 0.7851(4) 0.0410(3) 0.2450(4) 0.0261(14) Uani 1 1 d . . . . .
C6 C 0.6946(4) 0.0485(3) 0.2726(5) 0.0286(16) Uani 1 1 d . . . . .
C9 C 0.6537(4) 0.1949(3) 0.3314(4) 0.0253(14) Uani 1 1 d . . . . .
C2 C 0.8130(4) -0.0129(3) 0.2274(5) 0.0295(16) Uani 1 1 d . . . . .
C22 C 1.0198(5) 0.4113(3) 0.4518(5) 0.0340(17) Uani 1 1 d . . . . .
H22 H 1.0691 0.4344 0.4440 0.041 Uiso 1 1 calc R . . . .
C16 C 1.0991(5) 0.3440(2) 0.3585(5) 0.0282(16) Uani 1 1 d . . . . .
H16 H 1.1481 0.3677 0.3625 0.034 Uiso 1 1 calc R . . . .
C028 C 0.7892(5) 0.1857(3) 0.5308(5) 0.0391(19) Uani 1 1 d D . . . .
H02A H 0.7316 0.2028 0.5217 0.059 Uiso 1 1 calc GR . . . .
H02B H 0.8197 0.2031 0.5810 0.059 Uiso 1 1 calc GR . . . .
H02C H 0.7807 0.1475 0.5442 0.059 Uiso 1 1 calc GR . . . .
C15 C 0.7851(4) 0.2493(3) 0.2602(4) 0.0223(14) Uani 1 1 d . . . . .
C8 C 0.6566(5) 0.1021(3) 0.2899(5) 0.0312(16) Uani 1 1 d . . . . .
H8 H 0.5951 0.1066 0.2803 0.037 Uiso 1 1 calc R . . . .
C21 C 0.9500(5) 0.4276(3) 0.5050(5) 0.0401(19) Uani 1 1 d . . . . .
H21 H 0.9510 0.4618 0.5332 0.048 Uiso 1 1 calc R . . . .
C11 C 0.5223(4) 0.2420(3) 0.3864(5) 0.0325(17) Uani 1 1 d . . . . .
H11 H 0.4656 0.2415 0.4137 0.039 Uiso 1 1 calc R . . . .
C13 C 0.6454(4) 0.2928(3) 0.3209(5) 0.0336(17) Uani 1 1 d . . . . .
H13 H 0.6704 0.3266 0.3051 0.040 Uiso 1 1 calc R . . . .
C23 C 0.7299(5) 0.3220(3) 0.5386(5) 0.0414(19) Uani 1 1 d . . . . .
H23A H 0.7484 0.3285 0.6007 0.062 Uiso 1 1 calc GR . . . .
H23B H 0.6841 0.2942 0.5376 0.062 Uiso 1 1 calc GR . . . .
H23C H 0.7064 0.3554 0.5130 0.062 Uiso 1 1 calc GR . . . .
C1 C 0.9304(5) -0.0679(3) 0.1594(6) 0.0384(18) Uani 1 1 d . . . . .
H1A H 0.9276 -0.0967 0.2041 0.058 Uiso 1 1 calc GR . . . .
H1B H 0.9910 -0.0647 0.1369 0.058 Uiso 1 1 calc GR . . . .
H1C H 0.8905 -0.0764 0.1095 0.058 Uiso 1 1 calc GR . . . .
C17 C 1.0186(5) 0.3592(3) 0.4076(5) 0.0300(16) Uani 1 1 d . . . . .
C5 C 0.6373(5) 0.0026(3) 0.2811(5) 0.0394(18) Uani 1 1 d . . . . .
H5 H 0.5771 0.0079 0.2966 0.047 Uiso 1 1 calc R . . . .
C4 C 0.6682(5) -0.0493(3) 0.2672(5) 0.0418(19) Uani 1 1 d . . . . .
H4 H 0.6303 -0.0793 0.2764 0.050 Uiso 1 1 calc R . . . .
C26 C 1.1598(5) -0.0141(3) 0.0138(5) 0.0350(17) Uani 1 1 d . . . . .
H26A H 1.1879 -0.0402 0.0539 0.052 Uiso 1 1 calc GR . . . .
H26B H 1.2028 -0.0017 -0.0307 0.052 Uiso 1 1 calc GR . . . .
H26C H 1.1098 -0.0312 -0.0168 0.052 Uiso 1 1 calc GR . . . .
C12 C 0.5614(5) 0.2915(3) 0.3594(5) 0.0377(18) Uani 1 1 d . . . . .
H12 H 0.5298 0.3241 0.3676 0.045 Uiso 1 1 calc R . . . .
C3 C 0.7577(5) -0.0574(3) 0.2388(5) 0.0351(17) Uani 1 1 d . . . . .
H3 H 0.7792 -0.0926 0.2278 0.042 Uiso 1 1 calc R . . . .
C27 C 1.0190(6) 0.1452(3) 0.4225(7) 0.053(2) Uani 1 1 d . . . . .
H27A H 1.0325 0.1820 0.4413 0.080 Uiso 1 1 calc GR . . . .
H27B H 1.0739 0.1243 0.4192 0.080 Uiso 1 1 calc GR . . . .
H27C H 0.9790 0.1285 0.4659 0.080 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 Ni1 3.3084(9) . ?
Tb1 Ni1 3.3083(9) 4_755 ?
Tb1 O6 2.355(4) 4_755 ?
Tb1 O6 2.355(4) . ?
Tb1 O7 2.321(4) . ?
Tb1 O7 2.321(4) 4_755 ?
Tb1 O1 2.569(4) 4_755 ?
Tb1 O1 2.570(4) . ?
Tb1 O2 2.338(4) 4_755 ?
Tb1 O2 2.338(4) . ?
Tb2 O6 2.468(4) . ?
Tb2 O6 2.468(4) 4_755 ?
Tb2 O5 2.347(4) 4_755 ?
Tb2 O5 2.347(4) . ?
Tb2 O3 2.402(4) 4_755 ?
Tb2 O3 2.402(4) . ?
Tb2 N2 2.481(5) 4_755 ?
Tb2 N2 2.481(5) . ?
Ni1 O6 2.097(4) . ?
Ni1 O8 2.060(4) 4_755 ?
Ni1 O2 2.078(4) . ?
Ni1 O3 2.036(4) . ?
Ni1 O9 2.029(4) . ?
Ni1 N1 2.043(5) . ?
O6 C27 1.385(10) . ?
O7 C25 1.261(8) . ?
O1 C2 1.395(8) . ?
O1 C1 1.446(7) . ?
O5 C18 1.313(7) . ?
O8 Ni1 2.060(4) 4_755 ?
O8 C25 1.266(7) . ?
C25 C26 1.506(9) . ?
O2 C7 1.349(7) . ?
C20 C19 1.366(9) . ?
C20 C21 1.412(10) . ?
O3 C15 1.322(7) . ?
N2 N3 1.410(7) . ?
N2 C16 1.289(8) . ?
O4 C19 1.375(8) . ?
O4 C23 1.434(8) . ?
C19 C18 1.431(9) . ?
C18 C17 1.394(9) . ?
C14 C9 1.407(9) . ?
C14 C15 1.484(9) . ?
C14 C13 1.417(9) . ?
C10 C9 1.389(9) . ?
C10 C11 1.376(9) . ?
N3 C15 1.285(8) 4_755 ?
O9 C028 1.393(8) . ?
N1 C9 1.445(8) . ?
N1 C8 1.278(8) . ?
C7 C6 1.412(9) . ?
C7 C2 1.400(9) . ?
C6 C8 1.446(9) . ?
C6 C5 1.409(9) . ?
C2 C3 1.368(9) . ?
C22 C21 1.354(10) . ?
C22 C17 1.425(9) . ?
C16 C17 1.439(9) . ?
C15 N3 1.285(8) 4_755 ?
C11 C12 1.395(10) . ?
C13 C12 1.366(9) . ?
C5 C4 1.361(10) . ?
C4 C3 1.404(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ni1 Tb1 Ni1 112.60(3) 4_755 . ?
O6 Tb1 Ni1 81.67(10) 4_755 . ?
O6 Tb1 Ni1 39.08(10) . . ?
O6 Tb1 Ni1 81.67(10) . 4_755 ?
O6 Tb1 Ni1 39.08(10) 4_755 4_755 ?
O6 Tb1 O6 67.8(2) 4_755 . ?
O6 Tb1 O1 125.03(15) 4_755 . ?
O6 Tb1 O1 125.03(15) . 4_755 ?
O6 Tb1 O1 136.33(14) 4_755 4_755 ?
O6 Tb1 O1 136.33(14) . . ?
O7 Tb1 Ni1 145.06(11) 4_755 4_755 ?
O7 Tb1 Ni1 67.84(11) 4_755 . ?
O7 Tb1 Ni1 145.06(11) . . ?
O7 Tb1 Ni1 67.84(11) . 4_755 ?
O7 Tb1 O6 146.76(15) . . ?
O7 Tb1 O6 146.76(15) 4_755 4_755 ?
O7 Tb1 O6 79.96(15) . 4_755 ?
O7 Tb1 O6 79.96(15) 4_755 . ?
O7 Tb1 O7 133.0(2) . 4_755 ?
O7 Tb1 O1 69.65(15) 4_755 4_755 ?
O7 Tb1 O1 74.00(15) 4_755 . ?
O7 Tb1 O1 74.00(15) . 4_755 ?
O7 Tb1 O1 69.65(15) . . ?
O7 Tb1 O2 77.43(15) 4_755 . ?
O7 Tb1 O2 110.81(15) . . ?
O7 Tb1 O2 110.81(15) 4_755 4_755 ?
O7 Tb1 O2 77.43(15) . 4_755 ?
O1 Tb1 Ni1 97.92(10) 4_755 4_755 ?
O1 Tb1 Ni1 97.92(10) . . ?
O1 Tb1 Ni1 136.82(10) 4_755 . ?
O1 Tb1 Ni1 136.83(10) . 4_755 ?
O1 Tb1 O1 77.2(2) 4_755 . ?
O2 Tb1 Ni1 126.17(10) 4_755 . ?
O2 Tb1 Ni1 38.59(10) 4_755 4_755 ?
O2 Tb1 Ni1 38.59(10) . . ?
O2 Tb1 Ni1 126.17(10) . 4_755 ?
O2 Tb1 O6 87.09(14) 4_755 . ?
O2 Tb1 O6 87.09(14) . 4_755 ?
O2 Tb1 O6 76.36(14) 4_755 4_755 ?
O2 Tb1 O6 76.36(14) . . ?
O2 Tb1 O1 64.24(14) 4_755 4_755 ?
O2 Tb1 O1 64.24(14) . . ?
O2 Tb1 O1 134.78(14) . 4_755 ?
O2 Tb1 O1 134.78(14) 4_755 . ?
O2 Tb1 O2 160.1(2) . 4_755 ?
O6 Tb2 O6 64.3(2) . 4_755 ?
O6 Tb2 N2 131.69(15) 4_755 . ?
O6 Tb2 N2 131.69(15) . 4_755 ?
O6 Tb2 N2 118.27(15) 4_755 4_755 ?
O6 Tb2 N2 118.27(15) . . ?
O5 Tb2 O6 83.94(14) 4_755 4_755 ?
O5 Tb2 O6 83.94(14) . . ?
O5 Tb2 O6 147.20(14) . 4_755 ?
O5 Tb2 O6 147.20(14) 4_755 . ?
O5 Tb2 O5 128.6(2) . 4_755 ?
O5 Tb2 O3 73.88(14) . . ?
O5 Tb2 O3 73.88(14) 4_755 4_755 ?
O5 Tb2 O3 119.19(14) 4_755 . ?
O5 Tb2 O3 119.19(14) . 4_755 ?
O5 Tb2 N2 69.65(16) . . ?
O5 Tb2 N2 69.64(16) 4_755 4_755 ?
O5 Tb2 N2 76.36(16) 4_755 . ?
O5 Tb2 N2 76.36(16) . 4_755 ?
O3 Tb2 O6 69.31(14) 4_755 4_755 ?
O3 Tb2 O6 86.76(13) . 4_755 ?
O3 Tb2 O6 86.76(13) 4_755 . ?
O3 Tb2 O6 69.31(14) . . ?
O3 Tb2 O3 151.99(19) 4_755 . ?
O3 Tb2 N2 141.24(16) 4_755 4_755 ?
O3 Tb2 N2 62.98(15) 4_755 . ?
O3 Tb2 N2 141.24(16) . . ?
O3 Tb2 N2 62.98(15) . 4_755 ?
N2 Tb2 N2 95.5(2) . 4_755 ?
O6 Ni1 Tb1 45.10(11) . . ?
O8 Ni1 Tb1 84.25(12) 4_755 . ?
O8 Ni1 O6 97.41(17) 4_755 . ?
O8 Ni1 O2 87.95(17) 4_755 . ?
O2 Ni1 Tb1 44.56(12) . . ?
O2 Ni1 O6 88.04(17) . . ?
O3 Ni1 Tb1 100.00(11) . . ?
O3 Ni1 O6 84.15(16) . . ?
O3 Ni1 O8 175.18(17) . 4_755 ?
O3 Ni1 O2 96.67(17) . . ?
O3 Ni1 N1 85.21(19) . . ?
O9 Ni1 Tb1 129.28(15) . . ?
O9 Ni1 O6 87.61(19) . . ?
O9 Ni1 O8 85.59(18) . 4_755 ?
O9 Ni1 O2 171.69(18) . . ?
O9 Ni1 O3 89.92(17) . . ?
O9 Ni1 N1 98.1(2) . . ?
N1 Ni1 Tb1 132.08(15) . . ?
N1 Ni1 O6 167.94(19) . . ?
N1 Ni1 O8 93.65(19) . 4_755 ?
N1 Ni1 O2 87.56(19) . . ?
Tb1 O6 Tb2 113.97(18) . . ?
Ni1 O6 Tb1 95.82(16) . . ?
Ni1 O6 Tb2 100.97(16) . . ?
C27 O6 Tb1 114.4(4) . . ?
C27 O6 Tb2 115.0(4) . . ?
C27 O6 Ni1 114.4(4) . . ?
C25 O7 Tb1 135.1(4) . . ?
C2 O1 Tb1 114.0(4) . . ?
C2 O1 C1 116.0(5) . . ?
C1 O1 Tb1 129.6(4) . . ?
C18 O5 Tb2 135.6(4) . . ?
C25 O8 Ni1 125.1(4) . 4_755 ?
O7 C25 O8 124.4(6) . . ?
O7 C25 C26 117.9(6) . . ?
O8 C25 C26 117.8(6) . . ?
Ni1 O2 Tb1 96.85(16) . . ?
C7 O2 Tb1 120.8(4) . . ?
C7 O2 Ni1 114.9(4) . . ?
C19 C20 C21 120.1(7) . . ?
Ni1 O3 Tb2 105.09(17) . . ?
C15 O3 Tb2 116.5(4) . . ?
C15 O3 Ni1 124.1(4) . . ?
N3 N2 Tb2 115.4(4) . . ?
C16 N2 Tb2 132.3(4) . . ?
C16 N2 N3 111.5(5) . . ?
C19 O4 C23 115.7(5) . . ?
C20 C19 O4 124.2(6) . . ?
C20 C19 C18 122.3(6) . . ?
O4 C19 C18 113.5(5) . . ?
O5 C18 C19 119.9(6) . . ?
O5 C18 C17 123.8(6) . . ?
C17 C18 C19 116.2(6) . . ?
C9 C14 C15 126.0(6) . . ?
C9 C14 C13 115.8(6) . . ?
C13 C14 C15 118.2(6) . . ?
C11 C10 C9 120.4(6) . . ?
C15 N3 N2 112.8(5) 4_755 . ?
C028 O9 Ni1 126.4(4) . . ?
C9 N1 Ni1 119.1(4) . . ?
C8 N1 Ni1 122.6(5) . . ?
C8 N1 C9 118.3(6) . . ?
O2 C7 C6 123.5(6) . . ?
O2 C7 C2 119.5(6) . . ?
C2 C7 C6 117.0(6) . . ?
C7 C6 C8 122.4(6) . . ?
C5 C6 C7 119.7(6) . . ?
C5 C6 C8 117.8(6) . . ?
C14 C9 N1 118.6(5) . . ?
C10 C9 C14 122.1(6) . . ?
C10 C9 N1 119.3(6) . . ?
O1 C2 C7 113.2(6) . . ?
C3 C2 O1 123.9(6) . . ?
C3 C2 C7 122.9(6) . . ?
C21 C22 C17 120.8(7) . . ?
N2 C16 C17 125.7(6) . . ?
O3 C15 C14 122.2(5) . . ?
N3 C15 O3 122.7(6) 4_755 . ?
N3 C15 C14 115.1(6) 4_755 . ?
N1 C8 C6 124.9(6) . . ?
C22 C21 C20 119.4(7) . . ?
C10 C11 C12 118.9(6) . . ?
C12 C13 C14 121.8(7) . . ?
C18 C17 C22 121.1(6) . . ?
C18 C17 C16 122.2(6) . . ?
C22 C17 C16 116.4(6) . . ?
C4 C5 C6 121.3(7) . . ?
C5 C4 C3 119.5(7) . . ?
C13 C12 C11 121.0(7) . . ?
C2 C3 C4 119.4(7) . . ?

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

data_aj1340
_database_code_depnum_ccdc_archive 'CCDC 2120514'
loop_
_audit_author_name
_audit_author_address
'NAUSHAD AHMED'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2021-11-07 deposited with the CCDC.	2022-08-29 downloaded from the CCDC.
;
_audit_creation_date             2020-06-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H56 N6 Ni2 O18 Y2'
_chemical_formula_sum            'C54 H56 N6 Ni2 O18 Y2'
_chemical_formula_weight         1372.25
_chemical_melting_point          195
_chemical_oxdiff_formula         CHNONiY
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   15.0051(7)
_cell_length_b                   24.3858(10)
_cell_length_c                   14.8468(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5432.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13320
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3310
_cell_measurement_theta_min      2.7070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.879
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1332
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            59843
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.031
_diffrn_reflns_theta_min         2.715
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -61.00 -34.00   0.50   15.39    --    7.20  15.00 166.00   54
  2  ω     -9.00  17.00   0.50   15.39    --   -7.60 -15.00  -3.00   52
  3  ω     50.00  75.00   0.50   15.39    --    7.20  77.00   0.00   50
  4  ω     12.00  95.00   0.50   15.39    --    7.20  57.00-120.00  166
  5  ω     51.00  89.00   0.50   15.39    --    7.20  77.00 -90.00   76
  6  ω    -20.00  96.00   0.50   15.39    --    7.20  57.00-180.00  232
  7  ω     18.00  75.00   0.50   15.39    --   -7.60  57.00-150.00  114
  8  ω    -16.00  32.00   0.50   15.39    --   -7.60 -77.00 -90.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0135914000
_diffrn_orient_matrix_UB_12      0.0278361000
_diffrn_orient_matrix_UB_13      0.0014654000
_diffrn_orient_matrix_UB_21      0.0445035000
_diffrn_orient_matrix_UB_22      0.0080604000
_diffrn_orient_matrix_UB_23      0.0089597000
_diffrn_orient_matrix_UB_31      0.0080749000
_diffrn_orient_matrix_UB_32      0.0024270000
_diffrn_orient_matrix_UB_33      -0.0469541000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4617
_reflns_number_total             6699
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6699
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.022
_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)+(0.0484P)²+2.2896P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1108
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O9-H9
 0.85 with sigma of 0.01
 C27-H9
 1.865353 with sigma of 0.02
 Ni1-H9
 2.58246 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C5(H5), C17(H17), C11(H11), C3(H3), C4(H4), C14(H14), C21(H21),
 C12(H12), C19(H19), C20(H20), C13(H13)
3.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C00T(H00A,H00B,H00C), C25(H25A,H25B,H25C), C27(H27A,H27B,
 H27C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Y2 Y 0.5000 0.73148(2) 0.2500 0.02654(11) Uani 1 2 d S T P . .
Y1 Y 0.5000 0.56665(2) 0.2500 0.03275(12) Uani 1 2 d S T P . .
Ni1 Ni 0.65956(2) 0.64071(2) 0.16122(2) 0.03108(12) Uani 1 1 d D . . . .
O6 O 0.51934(13) 0.64654(7) 0.16423(13) 0.0299(4) Uani 1 1 d . . . . .
O3 O 0.65410(13) 0.70709(8) 0.24357(12) 0.0312(4) Uani 1 1 d . . . . .
O2 O 0.65127(14) 0.58200(8) 0.26357(13) 0.0349(5) Uani 1 1 d . . . . .
O8 O 0.66955(14) 0.57762(8) 0.07078(15) 0.0430(5) Uani 1 1 d . . . . .
O5 O 0.44432(13) 0.77273(7) 0.37991(13) 0.0344(5) Uani 1 1 d . . . . .
O1 O 0.59362(15) 0.48334(8) 0.29939(16) 0.0480(6) Uani 1 1 d . . . . .
O7 O 0.55409(16) 0.52869(8) 0.11971(14) 0.0445(5) Uani 1 1 d . . . . .
O9 O 0.66185(16) 0.69110(8) 0.05252(15) 0.0477(6) Uani 1 1 d D . . . .
H9 H 0.641(2) 0.7233(7) 0.0564(15) 0.072 Uiso 1 1 d DR . . . .
N2 N 0.60766(16) 0.79914(9) 0.30891(16) 0.0341(6) Uani 1 1 d . . . . .
O4 O 0.30922(16) 0.80321(9) 0.48280(18) 0.0579(7) Uani 1 1 d . . . . .
N3 N 0.69497(16) 0.79572(10) 0.27510(17) 0.0376(6) Uani 1 1 d . . . . .
N1 N 0.79351(17) 0.64341(10) 0.18618(19) 0.0402(6) Uani 1 1 d . . . . .
C24 C 0.6243(2) 0.53454(12) 0.0736(2) 0.0418(7) Uani 1 1 d . . . . .
C7 C 0.4471(2) 0.82189(11) 0.41542(19) 0.0344(7) Uani 1 1 d . . . . .
C16 C 0.8400(2) 0.69348(13) 0.1716(2) 0.0415(7) Uani 1 1 d . . . . .
C9 C 0.7108(2) 0.74791(12) 0.24107(18) 0.0320(6) Uani 1 1 d . . . . .
C8 C 0.5971(2) 0.84240(11) 0.3576(2) 0.0371(7) Uani 1 1 d . . . . .
H8 H 0.6457 0.8659 0.3622 0.044 Uiso 1 1 calc R . . . .
C10 C 0.8004(2) 0.74270(12) 0.1978(2) 0.0379(7) Uani 1 1 d . . . . .
C2 C 0.3763(2) 0.84040(12) 0.4719(2) 0.0443(8) Uani 1 1 d . . . . .
C6 C 0.5188(2) 0.85795(11) 0.4049(2) 0.0397(7) Uani 1 1 d . . . . .
C5 C 0.5180(3) 0.90967(14) 0.4480(3) 0.0614(11) Uani 1 1 d . . . . .
H5 H 0.5665 0.9330 0.4403 0.074 Uiso 1 1 calc R . . . .
C17 C 0.8369(2) 0.60210(15) 0.2140(3) 0.0539(9) Uani 1 1 d . . . . .
H17 H 0.8978 0.6067 0.2231 0.065 Uiso 1 1 calc R . . . .
C11 C 0.8495(2) 0.79080(15) 0.1830(3) 0.0551(9) Uani 1 1 d . . . . .
H11 H 0.8255 0.8243 0.2003 0.066 Uiso 1 1 calc R . . . .
C23 C 0.7103(2) 0.54114(12) 0.2574(2) 0.0402(7) Uani 1 1 d . . . . .
C26 C 0.4780(2) 0.64635(13) 0.0792(2) 0.0475(8) Uani 1 1 d . . . . .
H26A H 0.4212 0.6284 0.0835 0.071 Uiso 1 1 calc GR . . . .
H26B H 0.5150 0.6271 0.0370 0.071 Uiso 1 1 calc GR . . . .
H26C H 0.4697 0.6834 0.0591 0.071 Uiso 1 1 calc GR . . . .
C00T C 0.5665(3) 0.43302(13) 0.3416(3) 0.0650(11) Uani 1 1 d . . . . .
H00A H 0.5066 0.4367 0.3636 0.097 Uiso 1 1 calc GR . . . .
H00B H 0.6057 0.4250 0.3910 0.097 Uiso 1 1 calc GR . . . .
H00C H 0.5689 0.4037 0.2985 0.097 Uiso 1 1 calc GR . . . .
C3 C 0.3776(3) 0.89140(13) 0.5124(3) 0.0592(10) Uani 1 1 d . . . . .
H3 H 0.3301 0.9023 0.5483 0.071 Uiso 1 1 calc R . . . .
C22 C 0.6826(2) 0.48753(13) 0.2755(2) 0.0461(8) Uani 1 1 d . . . . .
C4 C 0.4493(3) 0.92632(14) 0.4999(3) 0.0710(12) Uani 1 1 d . . . . .
H4 H 0.4500 0.9607 0.5269 0.085 Uiso 1 1 calc R . . . .
C14 C 0.9230(2) 0.69334(15) 0.1298(3) 0.0554(9) Uani 1 1 d . . . . .
H14 H 0.9478 0.6603 0.1113 0.067 Uiso 1 1 calc R . . . .
C18 C 0.8001(2) 0.54868(14) 0.2329(3) 0.0518(9) Uani 1 1 d . . . . .
C21 C 0.7384(3) 0.44313(15) 0.2654(3) 0.0612(11) Uani 1 1 d . . . . .
H21 H 0.7174 0.4079 0.2765 0.073 Uiso 1 1 calc R . . . .
C25 C 0.6570(3) 0.48554(14) 0.0208(3) 0.0652(11) Uani 1 1 d . . . . .
H25A H 0.7096 0.4954 -0.0122 0.098 Uiso 1 1 calc GR . . . .
H25B H 0.6115 0.4740 -0.0205 0.098 Uiso 1 1 calc GR . . . .
H25C H 0.6705 0.4561 0.0615 0.098 Uiso 1 1 calc GR . . . .
C27 C 0.7046(3) 0.68368(16) -0.0304(3) 0.0743(13) Uani 1 1 d D . . . .
H27A H 0.6643 0.6927 -0.0784 0.111 Uiso 1 1 calc GR . . . .
H27B H 0.7230 0.6461 -0.0362 0.111 Uiso 1 1 calc GR . . . .
H27C H 0.7560 0.7071 -0.0335 0.111 Uiso 1 1 calc GR . . . .
C1 C 0.2352(3) 0.81958(18) 0.5358(4) 0.0827(14) Uani 1 1 d . . . . .
H1A H 0.2076 0.8511 0.5090 0.124 Uiso 1 1 calc GR . . . .
H1B H 0.2550 0.8285 0.5955 0.124 Uiso 1 1 calc GR . . . .
H1C H 0.1928 0.7901 0.5388 0.124 Uiso 1 1 calc GR . . . .
C12 C 0.9322(3) 0.78946(16) 0.1436(3) 0.0661(11) Uani 1 1 d . . . . .
H12 H 0.9638 0.8219 0.1358 0.079 Uiso 1 1 calc R . . . .
C19 C 0.8568(3) 0.50325(17) 0.2248(3) 0.0753(13) Uani 1 1 d . . . . .
H19 H 0.9164 0.5087 0.2099 0.090 Uiso 1 1 calc R . . . .
C20 C 0.8262(3) 0.45105(17) 0.2386(3) 0.0746(13) Uani 1 1 d . . . . .
H20 H 0.8638 0.4212 0.2301 0.089 Uiso 1 1 calc R . . . .
C13 C 0.9686(3) 0.74105(17) 0.1157(3) 0.0674(12) Uani 1 1 d . . . . .
H13 H 1.0239 0.7406 0.0874 0.081 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
Y2 Y1 4.0194(5) . ?
Y2 Ni1 3.5170(4) . ?
Y2 Ni1 3.5170(4) 3_655 ?
Y2 O6 2.4487(18) . ?
Y2 O6 2.4487(18) 3_655 ?
Y2 O3 2.3894(19) 3_655 ?
Y2 O3 2.3895(19) . ?
Y2 O5 2.3303(18) 3_655 ?
Y2 O5 2.3303(18) . ?
Y2 N2 2.469(2) . ?
Y2 N2 2.469(2) 3_655 ?
Y1 Ni1 3.2758(4) 3_655 ?
Y1 Ni1 3.2758(4) . ?
Y1 O6 2.3453(18) 3_655 ?
Y1 O6 2.3454(18) . ?
Y1 O2 2.309(2) 3_655 ?
Y1 O2 2.309(2) . ?
Y1 O1 2.577(2) . ?
Y1 O1 2.577(2) 3_655 ?
Y1 O7 2.293(2) 3_655 ?
Y1 O7 2.293(2) . ?
Ni1 O6 2.109(2) . ?
Ni1 O3 2.0304(18) . ?
Ni1 O2 2.091(2) . ?
Ni1 O8 2.047(2) . ?
Ni1 O9 2.029(2) . ?
Ni1 N1 2.045(3) . ?
O6 C26 1.407(4) . ?
O3 C9 1.310(3) . ?
O2 C23 1.336(4) . ?
O8 C24 1.251(4) . ?
O5 C7 1.310(3) . ?
O1 C00T 1.437(4) . ?
O1 C22 1.385(4) . ?
O7 C24 1.265(4) . ?
O9 H9 0.848(9) . ?
O9 C27 1.400(4) . ?
N2 N3 1.405(3) . ?
N2 C8 1.288(4) . ?
O4 C2 1.364(4) . ?
O4 C1 1.419(4) . ?
N3 C9 1.293(4) . ?
N1 C16 1.423(4) . ?
N1 C17 1.269(4) . ?
C24 C25 1.511(4) . ?
C7 C2 1.427(4) . ?
C7 C6 1.398(4) . ?
C16 C10 1.394(4) . ?
C16 C14 1.392(4) . ?
C9 C10 1.496(4) . ?
C8 H8 0.9300 . ?
C8 C6 1.421(4) . ?
C10 C11 1.402(4) . ?
C2 C3 1.381(4) . ?
C6 C5 1.414(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.351(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.442(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.372(5) . ?
C23 C22 1.398(4) . ?
C23 C18 1.408(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C00T H00A 0.9600 . ?
C00T H00B 0.9600 . ?
C00T H00C 0.9600 . ?
C3 H3 0.9300 . ?
C3 C4 1.384(5) . ?
C22 C21 1.377(5) . ?
C4 H4 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.366(5) . ?
C18 C19 1.402(5) . ?
C21 H21 0.9300 . ?
C21 C20 1.389(6) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C13 1.365(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.368(6) . ?
C20 H20 0.9300 . ?
C13 H13 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ni1 Y2 Y1 50.996(7) 3_655 . ?
Ni1 Y2 Y1 50.995(7) . . ?
Ni1 Y2 Ni1 101.991(14) . 3_655 ?
O6 Y2 Y1 32.23(4) . . ?
O6 Y2 Y1 32.23(4) 3_655 . ?
O6 Y2 Ni1 36.10(5) . . ?
O6 Y2 Ni1 36.10(5) 3_655 3_655 ?
O6 Y2 Ni1 75.12(5) . 3_655 ?
O6 Y2 Ni1 75.12(5) 3_655 . ?
O6 Y2 O6 64.46(9) . 3_655 ?
O6 Y2 N2 132.21(7) . . ?
O6 Y2 N2 117.30(7) . 3_655 ?
O6 Y2 N2 132.21(7) 3_655 3_655 ?
O6 Y2 N2 117.30(7) 3_655 . ?
O3 Y2 Y1 75.59(4) 3_655 . ?
O3 Y2 Y1 75.59(4) . . ?
O3 Y2 Ni1 121.14(5) 3_655 . ?
O3 Y2 Ni1 33.86(4) . . ?
O3 Y2 Ni1 33.86(4) 3_655 3_655 ?
O3 Y2 Ni1 121.14(5) . 3_655 ?
O3 Y2 O6 69.76(7) 3_655 3_655 ?
O3 Y2 O6 85.70(6) 3_655 . ?
O3 Y2 O6 69.76(7) . . ?
O3 Y2 O6 85.70(6) . 3_655 ?
O3 Y2 O3 151.18(9) 3_655 . ?
O3 Y2 N2 141.75(7) . 3_655 ?
O3 Y2 N2 63.09(7) . . ?
O3 Y2 N2 141.74(7) 3_655 . ?
O3 Y2 N2 63.09(7) 3_655 3_655 ?
O5 Y2 Y1 115.58(5) . . ?
O5 Y2 Y1 115.58(5) 3_655 . ?
O5 Y2 Ni1 73.59(5) . 3_655 ?
O5 Y2 Ni1 145.69(5) . . ?
O5 Y2 Ni1 73.59(5) 3_655 . ?
O5 Y2 Ni1 145.69(5) 3_655 3_655 ?
O5 Y2 O6 146.94(6) 3_655 3_655 ?
O5 Y2 O6 83.82(6) 3_655 . ?
O5 Y2 O6 83.82(6) . 3_655 ?
O5 Y2 O6 146.94(6) . . ?
O5 Y2 O3 74.18(7) . 3_655 ?
O5 Y2 O3 74.18(7) 3_655 . ?
O5 Y2 O3 119.17(7) 3_655 3_655 ?
O5 Y2 O3 119.17(7) . . ?
O5 Y2 O5 128.84(9) . 3_655 ?
O5 Y2 N2 76.71(7) . 3_655 ?
O5 Y2 N2 69.69(7) . . ?
O5 Y2 N2 76.71(7) 3_655 . ?
O5 Y2 N2 69.69(7) 3_655 3_655 ?
N2 Y2 Y1 131.93(6) 3_655 . ?
N2 Y2 Y1 131.93(6) . . ?
N2 Y2 Ni1 96.20(5) 3_655 3_655 ?
N2 Y2 Ni1 96.20(5) . . ?
N2 Y2 Ni1 137.15(6) . 3_655 ?
N2 Y2 Ni1 137.15(6) 3_655 . ?
N2 Y2 N2 96.14(11) 3_655 . ?
Ni1 Y1 Y2 56.545(8) . . ?
Ni1 Y1 Y2 56.545(8) 3_655 . ?
Ni1 Y1 Ni1 113.090(16) . 3_655 ?
O6 Y1 Y2 33.84(5) 3_655 . ?
O6 Y1 Y2 33.84(5) . . ?
O6 Y1 Ni1 39.93(5) 3_655 3_655 ?
O6 Y1 Ni1 39.93(5) . . ?
O6 Y1 Ni1 81.43(5) . 3_655 ?
O6 Y1 Ni1 81.43(5) 3_655 . ?
O6 Y1 O6 67.68(9) 3_655 . ?
O6 Y1 O1 137.90(7) . . ?
O6 Y1 O1 124.60(7) 3_655 . ?
O6 Y1 O1 137.90(7) 3_655 3_655 ?
O6 Y1 O1 124.61(7) . 3_655 ?
O2 Y1 Y2 80.67(5) 3_655 . ?
O2 Y1 Y2 80.67(5) . . ?
O2 Y1 Ni1 126.43(5) 3_655 . ?
O2 Y1 Ni1 126.43(5) . 3_655 ?
O2 Y1 Ni1 39.41(5) . . ?
O2 Y1 Ni1 39.41(5) 3_655 3_655 ?
O2 Y1 O6 86.54(7) 3_655 . ?
O2 Y1 O6 86.54(7) . 3_655 ?
O2 Y1 O6 77.94(7) . . ?
O2 Y1 O6 77.94(7) 3_655 3_655 ?
O2 Y1 O2 161.34(9) 3_655 . ?
O2 Y1 O1 64.35(7) 3_655 3_655 ?
O2 Y1 O1 133.52(7) 3_655 . ?
O2 Y1 O1 64.35(7) . . ?
O2 Y1 O1 133.52(7) . 3_655 ?
O1 Y1 Y2 142.05(5) . . ?
O1 Y1 Y2 142.05(5) 3_655 . ?
O1 Y1 Ni1 135.94(5) . 3_655 ?
O1 Y1 Ni1 135.94(5) 3_655 . ?
O1 Y1 Ni1 98.67(5) 3_655 3_655 ?
O1 Y1 Ni1 98.67(5) . . ?
O1 Y1 O1 75.91(10) . 3_655 ?
O7 Y1 Y2 113.81(5) 3_655 . ?
O7 Y1 Y2 113.81(5) . . ?
O7 Y1 Ni1 145.16(6) 3_655 . ?
O7 Y1 Ni1 67.94(5) 3_655 3_655 ?
O7 Y1 Ni1 145.16(6) . 3_655 ?
O7 Y1 Ni1 67.94(5) . . ?
O7 Y1 O6 146.84(7) . 3_655 ?
O7 Y1 O6 146.84(7) 3_655 . ?
O7 Y1 O6 80.42(7) . . ?
O7 Y1 O6 80.42(7) 3_655 3_655 ?
O7 Y1 O2 77.94(8) . . ?
O7 Y1 O2 77.95(8) 3_655 3_655 ?
O7 Y1 O2 109.86(8) 3_655 . ?
O7 Y1 O2 109.86(8) . 3_655 ?
O7 Y1 O1 68.57(8) . 3_655 ?
O7 Y1 O1 74.26(8) . . ?
O7 Y1 O1 68.57(8) 3_655 . ?
O7 Y1 O1 74.26(8) 3_655 3_655 ?
O7 Y1 O7 132.38(10) . 3_655 ?
Y1 Ni1 Y2 72.460(10) . . ?
O6 Ni1 Y2 43.16(5) . . ?
O6 Ni1 Y1 45.54(5) . . ?
O3 Ni1 Y2 40.98(5) . . ?
O3 Ni1 Y1 99.66(5) . . ?
O3 Ni1 O6 83.87(7) . . ?
O3 Ni1 O2 96.07(8) . . ?
O3 Ni1 O8 175.53(8) . . ?
O3 Ni1 N1 84.54(9) . . ?
O2 Ni1 Y2 96.78(6) . . ?
O2 Ni1 Y1 44.51(6) . . ?
O2 Ni1 O6 88.36(8) . . ?
O8 Ni1 Y2 140.23(6) . . ?
O8 Ni1 Y1 84.45(6) . . ?
O8 Ni1 O6 97.91(8) . . ?
O8 Ni1 O2 88.09(8) . . ?
O9 Ni1 Y2 85.90(6) . . ?
O9 Ni1 Y1 131.79(7) . . ?
O9 Ni1 O6 89.60(9) . . ?
O9 Ni1 O3 89.82(8) . . ?
O9 Ni1 O2 173.53(9) . . ?
O9 Ni1 O8 86.11(9) . . ?
O9 Ni1 N1 96.20(10) . . ?
N1 Ni1 Y2 125.51(7) . . ?
N1 Ni1 Y1 131.55(7) . . ?
N1 Ni1 O6 167.02(9) . . ?
N1 Ni1 O2 87.07(9) . . ?
N1 Ni1 O8 94.08(9) . . ?
Y1 O6 Y2 113.93(8) . . ?
Ni1 O6 Y2 100.74(7) . . ?
Ni1 O6 Y1 94.53(7) . . ?
C26 O6 Y2 114.66(16) . . ?
C26 O6 Y1 115.47(17) . . ?
C26 O6 Ni1 114.9(2) . . ?
Ni1 O3 Y2 105.16(8) . . ?
C9 O3 Y2 116.14(17) . . ?
C9 O3 Ni1 124.23(17) . . ?
Ni1 O2 Y1 96.09(8) . . ?
C23 O2 Y1 121.64(19) . . ?
C23 O2 Ni1 114.90(18) . . ?
C24 O8 Ni1 124.7(2) . . ?
C7 O5 Y2 135.78(18) . . ?
C00T O1 Y1 130.0(2) . . ?
C22 O1 Y1 113.23(17) . . ?
C22 O1 C00T 116.6(3) . . ?
C24 O7 Y1 134.91(19) . . ?
Ni1 O9 H9 120.0(13) . . ?
C27 O9 Ni1 129.0(2) . . ?
C27 O9 H9 110.5(13) . . ?
N3 N2 Y2 116.34(16) . . ?
C8 N2 Y2 131.7(2) . . ?
C8 N2 N3 111.3(2) . . ?
C2 O4 C1 117.1(3) . . ?
C9 N3 N2 111.4(2) . . ?
C16 N1 Ni1 118.81(19) . . ?
C17 N1 Ni1 122.5(2) . . ?
C17 N1 C16 118.7(3) . . ?
O8 C24 O7 124.4(3) . . ?
O8 C24 C25 118.1(3) . . ?
O7 C24 C25 117.5(3) . . ?
O5 C7 C2 120.1(3) . . ?
O5 C7 C6 123.7(3) . . ?
C6 C7 C2 116.1(3) . . ?
C10 C16 N1 119.2(3) . . ?
C14 C16 N1 120.3(3) . . ?
C14 C16 C10 120.5(3) . . ?
O3 C9 C10 122.1(2) . . ?
N3 C9 O3 123.7(3) . . ?
N3 C9 C10 114.2(3) . . ?
N2 C8 H8 116.6 . . ?
N2 C8 C6 126.7(3) . . ?
C6 C8 H8 116.6 . . ?
C16 C10 C9 125.1(3) . . ?
C16 C10 C11 116.9(3) . . ?
C11 C10 C9 117.9(3) . . ?
O4 C2 C7 114.1(3) . . ?
O4 C2 C3 123.9(3) . . ?
C3 C2 C7 122.0(3) . . ?
C7 C6 C8 121.6(3) . . ?
C7 C6 C5 120.3(3) . . ?
C5 C6 C8 117.9(3) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 C6 122.2(4) . . ?
C4 C5 H5 118.9 . . ?
N1 C17 H17 117.1 . . ?
N1 C17 C18 125.7(3) . . ?
C18 C17 H17 117.1 . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.4(3) . . ?
C12 C11 H11 119.3 . . ?
O2 C23 C22 119.2(3) . . ?
O2 C23 C18 123.7(3) . . ?
C22 C23 C18 117.2(3) . . ?
O6 C26 H26A 109.5 . . ?
O6 C26 H26B 109.5 . . ?
O6 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O1 C00T H00A 109.5 . . ?
O1 C00T H00B 109.5 . . ?
O1 C00T H00C 109.5 . . ?
H00A C00T H00B 109.5 . . ?
H00A C00T H00C 109.5 . . ?
H00B C00T H00C 109.5 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.5(3) . . ?
C4 C3 H3 119.8 . . ?
O1 C22 C23 113.9(3) . . ?
C21 C22 O1 123.8(3) . . ?
C21 C22 C23 122.2(4) . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C16 C14 H14 119.5 . . ?
C13 C14 C16 121.0(3) . . ?
C13 C14 H14 119.5 . . ?
C23 C18 C17 122.3(3) . . ?
C19 C18 C17 117.7(4) . . ?
C19 C18 C23 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
C22 C21 C20 119.9(4) . . ?
C20 C21 H21 120.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O9 C27 H27A 109.5 . . ?
O9 C27 H27B 109.5 . . ?
O9 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O4 C1 H1A 109.5 . . ?
O4 C1 H1B 109.5 . . ?
O4 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(3) . . ?
C13 C12 H12 119.6 . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.2(4) . . ?
C20 C19 H19 119.4 . . ?
C21 C20 H20 120.3 . . ?
C19 C20 C21 119.4(4) . . ?
C19 C20 H20 120.3 . . ?
C14 C13 H13 120.4 . . ?
C12 C13 C14 119.3(3) . . ?
C12 C13 H13 120.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.469
_oxdiff_exptl_absorpt_empirical_full_min 0.680
