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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_mo_tr_nitppp2_0m_pl
_database_code_depnum_ccdc_archive 'CCDC 1566851'
_audit_update_record             
;
2017-12-08 deposited with the CCDC.
2017-12-08 downloaded from the CCDC.
;
_audit_creation_date             2017-12-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;

_shelx_SHELXL_version_number     2014/7
_chemical_name_common            Ni-CAU-29
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H24 N4 Ni2 O13 P4, O, 1.5(C)'
_chemical_formula_sum            'C45.50 H24 N4 Ni2 O14 P4'
_chemical_formula_weight         1091.95
_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 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3390 1.1120 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1020 0.0940 '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                   9.561(5)
_cell_length_b                   15.086(9)
_cell_length_c                   16.722(9)
_cell_angle_alpha                94.723(9)
_cell_angle_beta                 97.602(9)
_cell_angle_gamma                97.880(9)
_cell_volume                     2356(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1296
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      14.156
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_T_max  0.7438
_exptl_absorpt_correction_T_min  0.5770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1163 before and 0.0915 after correction. The Ratio of minimum to maximum transmission is 0.7757. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1106
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   1.000
_exptl_transmission_factor_min   0.7757
_diffrn_reflns_av_R_equivalents  0.1182
_diffrn_reflns_av_unetI/netI     0.1096
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6040
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        14.857
_diffrn_reflns_theta_max         14.857
_diffrn_reflns_theta_min         2.174
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 13.6986
_diffrn_detector_type            'Marmosaic 225'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'MD2 microdiffractometer with MK3 mini-kappa'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_collimation    'Rh-coated Si focusing mirrors'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.76000
_diffrn_source                   synchrotron
_diffrn_source_type              'Wiggler, Station I911-3, MAX II, MAXLAB'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1180
_reflns_number_total             1832
_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       'APEX3 (Bruker AXS, 2016)'
_computing_data_collection       'APEX3 (Bruker AXS, 2016)'
_computing_data_reduction        'APEX3 (Bruker AXS, 2016)'
_computing_molecular_graphics    'Diamond v4 (Brandenburg, 2012)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         1832
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1615
_refine_ls_R_factor_gt           0.0997
_refine_ls_restrained_S_all      1.134
_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)+(0.1018P)²+84.9111P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2346
_refine_ls_wR_factor_ref         0.2839
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: C2(0.66) H2(0.66) C3(0.66) H3(0.66) C46(0.34) H46(0.34) C45(0.34)
 H45(0.34) C47(0.5)
3.a Riding coordinates:
 C46(H46), C45(H45)
3.b Aromatic/amide H refined with riding coordinates:
 C36(H36), C30(H30), C31(H31), C33(H33), C34(H34), C20(H20), C19(H19),
 C22(H22), C23(H23), C25(H25), C26(H26), C38(H38), C39(H39), C41(H41), C42(H42),
  C35(H35), C2(H2), C3(H3), C43(H43), C44(H44), C27(H27), C28(H28), C8(H8),
 C9(H9)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.6064(5) 0.9974(3) 0.9339(3) 0.048(2) Uani 1 1 d . . . . .
Ni2 Ni 0.7483(6) 0.5186(3) 0.4368(3) 0.051(2) Uani 1 1 d . . . . .
P2 P 0.4352(13) 0.8070(7) -0.0206(7) 0.050(4) Uani 1 1 d . . . . .
P4 P 0.8436(14) 0.1467(8) 0.8670(7) 0.057(4) Uani 1 1 d . . . . .
P3 P 1.1521(13) 0.1261(8) 0.0929(7) 0.054(4) Uani 1 1 d . . . . .
P1 P 0.4131(14) 0.9727(7) 0.7566(8) 0.061(4) Uani 1 1 d . . . . .
O4 O 0.489(2) 0.9072(15) -0.0009(12) 0.035(7) Uiso 1 1 d . . . . .
O7 O 1.294(3) 0.1024(14) 0.1153(13) 0.047(8) Uiso 1 1 d . . . . .
O10 O 0.698(3) 0.0962(15) 0.8657(13) 0.043(8) Uiso 1 1 d . . . . .
O11 O 0.954(2) 0.0847(14) 0.8414(12) 0.042(7) Uiso 1 1 d . . . . .
O12 O 0.905(2) 0.1997(15) 0.9482(15) 0.047(8) Uiso 1 1 d . . . . .
O5 O 0.274(3) 0.7788(14) -0.0427(13) 0.042(7) Uiso 1 1 d . . . . .
O6 O 0.501(2) 0.7729(14) -0.0967(14) 0.045(7) Uiso 1 1 d . . . . .
O13 O 0.765(2) 1.0196(14) 1.0367(13) 0.052(8) Uiso 1 1 d . . . . .
O1 O 0.432(2) 0.9686(13) 0.8475(15) 0.037(7) Uiso 1 1 d . . . . .
O8 O 1.147(2) 0.1779(15) 0.0154(15) 0.057(8) Uiso 1 1 d . . . . .
O2 O 0.258(3) 0.9678(16) 0.7132(15) 0.069(9) Uiso 1 1 d . . . . .
O9 O 1.041(3) 0.0418(18) 0.0798(14) 0.061(8) Uiso 1 1 d . . . . .
O3 O 0.502(2) 1.0629(17) 0.7418(14) 0.061(8) Uiso 1 1 d . . . . .
N4 N 0.766(3) 0.5017(16) 0.3260(15) 0.019(8) Uiso 1 1 d . . . . .
N2 N 0.710(3) 0.5284(19) 0.5485(17) 0.045(9) Uiso 1 1 d . . . . .
N3 N 0.850(3) 0.4208(17) 0.4587(17) 0.034(9) Uiso 1 1 d . . . . .
N1 N 0.664(3) 0.6252(18) 0.4185(17) 0.038(9) Uiso 1 1 d . . . . .
C36 C 0.975(3) 0.322(2) 0.525(2) 0.029(11) Uiso 1 1 d . . . . .
H36 H 1.0138 0.2908 0.5682 0.035 Uiso 1 1 calc R . . . .
C6 C 0.630(3) 0.686(2) 0.476(2) 0.027(11) Uiso 1 1 d . . . . .
C18 C 0.646(3) 0.661(2) 0.343(2) 0.043(12) Uiso 1 1 d . . . . .
C17 C 0.657(4) 0.623(3) 0.269(2) 0.047(12) Uiso 1 1 d . . . . .
C16 C 0.704(4) 0.539(2) 0.264(2) 0.043(12) Uiso 1 1 d . . . . .
C15 C 0.832(4) 0.435(2) 0.289(2) 0.035(11) Uiso 1 1 d . . . . .
C29 C 0.986(4) 0.318(3) 0.274(2) 0.054(13) Uiso 1 1 d . . . . .
C30 C 0.961(4) 0.226(3) 0.275(2) 0.078(15) Uiso 1 1 d . . . . .
H30 H 0.9053 0.2013 0.3138 0.093 Uiso 1 1 calc R . . . .
C31 C 1.014(4) 0.167(3) 0.222(2) 0.068(14) Uiso 1 1 d . . . . .
H31 H 0.9925 0.1041 0.2223 0.082 Uiso 1 1 calc R . . . .
C32 C 1.103(4) 0.205(3) 0.166(2) 0.055(13) Uiso 1 1 d . . . . .
C33 C 1.140(4) 0.297(3) 0.169(2) 0.081(15) Uiso 1 1 d . . . . .
H33 H 1.2072 0.3232 0.1375 0.097 Uiso 1 1 calc R . . . .
C34 C 1.074(4) 0.350(3) 0.219(2) 0.081(15) Uiso 1 1 d . . . . .
H34 H 1.0891 0.4127 0.2159 0.097 Uiso 1 1 calc R . . . .
C10 C 0.727(4) 0.463(3) 0.607(2) 0.053(13) Uiso 1 1 d . . . . .
C11 C 0.812(4) 0.399(3) 0.599(2) 0.047(12) Uiso 1 1 d . . . . .
C20 C 0.588(4) 0.762(3) 0.440(2) 0.061(13) Uiso 1 1 d . . . . .
H20 H 0.5551 0.8114 0.4667 0.073 Uiso 1 1 calc R . . . .
C19 C 0.605(3) 0.751(2) 0.360(2) 0.052(12) Uiso 1 1 d . . . . .
H19 H 0.5917 0.7935 0.3219 0.062 Uiso 1 1 calc R . . . .
C13 C 0.925(4) 0.375(2) 0.411(2) 0.047(12) Uiso 1 1 d . . . . .
C5 C 0.620(4) 0.673(3) 0.555(2) 0.046(12) Uiso 1 1 d . . . . .
C21 C 0.597(4) 0.662(3) 0.196(2) 0.059(13) Uiso 1 1 d . . . . .
C22 C 0.672(4) 0.744(3) 0.177(2) 0.063(13) Uiso 1 1 d . . . . .
H22 H 0.7572 0.7684 0.2123 0.076 Uiso 1 1 calc R . . . .
C23 C 0.635(4) 0.792(2) 0.111(2) 0.035(11) Uiso 1 1 d . . . . .
H23 H 0.6902 0.8448 0.0975 0.041 Uiso 1 1 calc R . . . .
C24 C 0.501(4) 0.750(2) 0.0660(19) 0.024(10) Uiso 1 1 d . . . . .
C25 C 0.422(4) 0.672(2) 0.080(2) 0.054(13) Uiso 1 1 d . . . . .
H25 H 0.3356 0.6477 0.0458 0.065 Uiso 1 1 calc R . . . .
C26 C 0.475(4) 0.629(3) 0.146(2) 0.058(13) Uiso 1 1 d . . . . .
H26 H 0.4216 0.5746 0.1570 0.070 Uiso 1 1 calc R . . . .
C37 C 0.828(4) 0.340(2) 0.665(2) 0.043(12) Uiso 1 1 d . . . . .
C38 C 0.890(4) 0.370(3) 0.742(2) 0.058(13) Uiso 1 1 d . . . . .
H38 H 0.9293 0.4319 0.7545 0.069 Uiso 1 1 calc R . . . .
C39 C 0.896(4) 0.314(3) 0.801(2) 0.071(14) Uiso 1 1 d . . . . .
H39 H 0.9423 0.3375 0.8538 0.085 Uiso 1 1 calc R . . . .
C40 C 0.835(4) 0.220(2) 0.788(2) 0.046(12) Uiso 1 1 d . . . . .
C41 C 0.777(4) 0.190(3) 0.708(3) 0.088(16) Uiso 1 1 d . . . . .
H41 H 0.7428 0.1281 0.6948 0.106 Uiso 1 1 calc R . . . .
C42 C 0.765(4) 0.248(3) 0.646(3) 0.075(14) Uiso 1 1 d . . . . .
H42 H 0.7170 0.2255 0.5932 0.090 Uiso 1 1 calc R . . . .
C12 C 0.873(4) 0.381(2) 0.533(2) 0.036(11) Uiso 1 1 d . . . . .
C7 C 0.644(4) 0.592(3) 0.589(2) 0.058(13) Uiso 1 1 d . . . . .
C35 C 1.011(4) 0.315(2) 0.452(2) 0.043(12) Uiso 1 1 d . . . . .
H35 H 1.0757 0.2803 0.4309 0.051 Uiso 1 1 calc R . . . .
C14 C 0.908(4) 0.377(2) 0.325(2) 0.050(12) Uiso 1 1 d . . . . .
C1 C 0.486(5) 0.879(3) 0.703(2) 0.060(13) Uiso 1 1 d . . . . .
C2 C 0.400(6) 0.797(4) 0.690(3) 0.050(19) Uiso 0.66 1 d . . P A 1
H2 H 0.3123 0.7864 0.7120 0.060 Uiso 0.66 1 calc R . P A 1
C3 C 0.448(6) 0.730(4) 0.644(4) 0.047(19) Uiso 0.66 1 d . . P A 1
H3 H 0.3930 0.6715 0.6365 0.056 Uiso 0.66 1 calc R . P A 1
C4 C 0.570(5) 0.742(3) 0.608(2) 0.051(12) Uiso 1 1 d . . . . .
C43 C 0.649(5) 0.818(3) 0.636(2) 0.085(15) Uiso 1 1 d . . . B 1
H43 H 0.7445 0.8236 0.6241 0.102 Uiso 1 1 calc R . . B 1
C44 C 0.614(5) 0.893(3) 0.680(3) 0.094(16) Uiso 1 1 d . . . B 1
H44 H 0.6764 0.9488 0.6924 0.113 Uiso 1 1 calc R . . B 1
C27 C 0.718(4) 0.496(2) 0.182(2) 0.060(13) Uiso 1 1 d . . . . .
H27 H 0.6809 0.5112 0.1300 0.072 Uiso 1 1 calc R . . . .
C28 C 0.796(4) 0.431(2) 0.201(2) 0.056(13) Uiso 1 1 d . . . . .
H28 H 0.8229 0.3883 0.1627 0.067 Uiso 1 1 calc R . . . .
C8 C 0.610(4) 0.565(3) 0.664(2) 0.066(14) Uiso 1 1 d . . . . .
H8 H 0.5645 0.5974 0.7017 0.079 Uiso 1 1 calc R . . . .
C9 C 0.656(4) 0.488(3) 0.672(3) 0.079(15) Uiso 1 1 d . . . . .
H9 H 0.6421 0.4538 0.7155 0.095 Uiso 1 1 calc R . . . .
C46 C 0.378(12) 0.837(8) 0.632(7) 0.07(4) Uiso 0.34 1 d . . P A -1
H46 H 0.2945 0.8639 0.6172 0.078 Uiso 0.34 1 d R . P A -1
C45 C 0.424(11) 0.754(7) 0.586(7) 0.03(3) Uiso 0.34 1 d . . P A -1
H45 H 0.3670 0.7205 0.5395 0.041 Uiso 0.34 1 d R . P A -1
O14 O 0.091(4) 1.0779(19) 0.7107(18) 0.132(13) Uani 1 1 d . . . C -1
C47 C -0.163(10) 1.092(6) 0.454(6) 0.12(4) Uiso 0.5 1 d . . P D -1
C48 C -0.085(7) 1.005(5) 0.568(4) 0.22(3) Uiso 1 1 d . . . E -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 Ni1 3.199(10) 2_677 ?
Ni1 O4 2.13(2) 2_676 ?
Ni1 O4 2.11(2) 1_556 ?
Ni1 O7 2.06(2) 2_766 ?
Ni1 O10 2.12(2) 1_565 ?
Ni1 O13 2.11(2) . ?
Ni1 O1 2.03(2) . ?
Ni2 N4 1.88(3) . ?
Ni2 N2 1.95(3) . ?
Ni2 N3 1.91(3) . ?
Ni2 N1 1.93(3) . ?
P2 O4 1.52(2) . ?
P2 O5 1.53(2) . ?
P2 O6 1.57(2) . ?
P2 C24 1.83(3) . ?
P4 O10 1.49(2) . ?
P4 O11 1.58(2) . ?
P4 O12 1.52(2) . ?
P4 C40 1.80(4) . ?
P3 O7 1.46(2) . ?
P3 O8 1.57(2) . ?
P3 O9 1.52(3) . ?
P3 C32 1.78(4) . ?
P1 O1 1.51(2) . ?
P1 O2 1.55(3) . ?
P1 O3 1.56(3) . ?
P1 C1 1.88(4) . ?
O4 Ni1 2.11(2) 1_554 ?
O4 Ni1 2.13(2) 2_676 ?
O7 Ni1 2.06(2) 2_766 ?
O10 Ni1 2.12(2) 1_545 ?
N4 C16 1.33(3) . ?
N4 C15 1.41(3) . ?
N2 C10 1.46(4) . ?
N2 C7 1.39(4) . ?
N3 C13 1.35(4) . ?
N3 C12 1.42(3) . ?
N1 C6 1.38(3) . ?
N1 C18 1.41(4) . ?
C36 H36 0.9500 . ?
C36 C12 1.42(4) . ?
C36 C35 1.31(4) . ?
C6 C20 1.42(4) . ?
C6 C5 1.36(4) . ?
C18 C17 1.34(4) . ?
C18 C19 1.49(4) . ?
C17 C16 1.40(4) . ?
C17 C21 1.48(4) . ?
C16 C27 1.49(4) . ?
C15 C14 1.35(4) . ?
C15 C28 1.46(4) . ?
C29 C30 1.39(4) . ?
C29 C34 1.40(4) . ?
C29 C14 1.51(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.40(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.44(4) . ?
C32 C33 1.38(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.38(5) . ?
C34 H34 0.9500 . ?
C10 C11 1.34(4) . ?
C10 C9 1.41(4) . ?
C11 C37 1.48(4) . ?
C11 C12 1.34(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.37(4) . ?
C19 H19 0.9500 . ?
C13 C35 1.46(4) . ?
C13 C14 1.42(4) . ?
C5 C7 1.43(4) . ?
C5 C4 1.49(4) . ?
C21 C22 1.42(4) . ?
C21 C26 1.35(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.41(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.43(4) . ?
C24 C25 1.36(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.40(4) . ?
C26 H26 0.9500 . ?
C37 C38 1.36(4) . ?
C37 C42 1.44(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.36(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.44(4) . ?
C40 C41 1.39(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.41(5) . ?
C42 H42 0.9500 . ?
C7 C8 1.41(4) . ?
C35 H35 0.9500 . ?
C1 C2 1.38(6) . ?
C1 C44 1.33(5) . ?
C1 C46 1.50(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.39(6) . ?
C2 C46 1.20(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.38(6) . ?
C3 C46 1.86(14) . ?
C3 C45 1.07(10) . ?
C4 C43 1.29(4) . ?
C4 C45 1.44(10) . ?
C43 H43 0.9500 . ?
C43 C44 1.41(5) . ?
C44 H44 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.35(4) . ?
C28 H28 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.30(4) . ?
C9 H9 0.9500 . ?
C46 H46 0.9519 . ?
C46 C45 1.57(13) . ?
C45 H45 0.9530 . ?

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
O4 Ni1 Ni1 41.1(6) 1_556 2_677 ?
O4 Ni1 Ni1 40.8(6) 2_676 2_677 ?
O4 Ni1 O4 81.9(9) 1_556 2_676 ?
O4 Ni1 O10 172.0(8) 1_556 1_565 ?
O7 Ni1 Ni1 133.3(6) 2_766 2_677 ?
O7 Ni1 O4 92.5(8) 2_766 1_556 ?
O7 Ni1 O4 171.8(8) 2_766 2_676 ?
O7 Ni1 O10 93.8(8) 2_766 1_565 ?
O7 Ni1 O13 90.3(9) 2_766 . ?
O10 Ni1 Ni1 132.9(6) 1_565 2_677 ?
O10 Ni1 O4 92.4(8) 1_565 2_676 ?
O13 Ni1 Ni1 83.6(6) . 2_677 ?
O13 Ni1 O4 83.4(8) . 2_676 ?
O13 Ni1 O4 86.9(8) . 1_556 ?
O13 Ni1 O10 98.1(9) . 1_565 ?
O1 Ni1 Ni1 87.7(7) . 2_677 ?
O1 Ni1 O4 84.4(8) . 1_556 ?
O1 Ni1 O4 92.2(8) . 2_676 ?
O1 Ni1 O7 93.3(9) . 2_766 ?
O1 Ni1 O10 90.2(9) . 1_565 ?
O1 Ni1 O13 170.7(9) . . ?
N4 Ni2 N2 173.9(11) . . ?
N4 Ni2 N3 91.0(11) . . ?
N4 Ni2 N1 90.0(11) . . ?
N3 Ni2 N2 89.7(12) . . ?
N3 Ni2 N1 174.2(11) . . ?
N1 Ni2 N2 90.0(12) . . ?
O4 P2 O5 116.9(13) . . ?
O4 P2 O6 108.0(13) . . ?
O4 P2 C24 107.7(15) . . ?
O5 P2 O6 105.5(13) . . ?
O5 P2 C24 109.6(14) . . ?
O6 P2 C24 109.0(13) . . ?
O10 P4 O11 113.0(13) . . ?
O10 P4 O12 113.6(14) . . ?
O10 P4 C40 108.0(15) . . ?
O11 P4 C40 102.6(14) . . ?
O12 P4 O11 108.7(13) . . ?
O12 P4 C40 110.4(16) . . ?
O7 P3 O8 110.6(14) . . ?
O7 P3 O9 110.1(14) . . ?
O7 P3 C32 113.5(16) . . ?
O8 P3 C32 102.4(16) . . ?
O9 P3 O8 111.2(14) . . ?
O9 P3 C32 109.0(17) . . ?
O1 P1 O2 116.6(14) . . ?
O1 P1 O3 106.6(14) . . ?
O1 P1 C1 111.6(15) . . ?
O2 P1 O3 108.8(14) . . ?
O2 P1 C1 105.3(17) . . ?
O3 P1 C1 107.7(17) . . ?
Ni1 O4 Ni1 98.1(9) 1_554 2_676 ?
P2 O4 Ni1 130.1(13) . 1_554 ?
P2 O4 Ni1 127.1(12) . 2_676 ?
P3 O7 Ni1 130.9(14) . 2_766 ?
P4 O10 Ni1 135.1(14) . 1_545 ?
P1 O1 Ni1 131.9(13) . . ?
C16 N4 Ni2 130(2) . . ?
C16 N4 C15 104(3) . . ?
C15 N4 Ni2 126(2) . . ?
C10 N2 Ni2 127(3) . . ?
C7 N2 Ni2 130(3) . . ?
C7 N2 C10 103(3) . . ?
C13 N3 Ni2 130(3) . . ?
C13 N3 C12 102(3) . . ?
C12 N3 Ni2 128(2) . . ?
C6 N1 Ni2 127(2) . . ?
C6 N1 C18 108(3) . . ?
C18 N1 Ni2 124(2) . . ?
C12 C36 H36 124.0 . . ?
C35 C36 H36 124.0 . . ?
C35 C36 C12 112(3) . . ?
N1 C6 C20 110(3) . . ?
C5 C6 N1 126(3) . . ?
C5 C6 C20 123(4) . . ?
N1 C18 C19 106(3) . . ?
C17 C18 N1 130(4) . . ?
C17 C18 C19 125(4) . . ?
C18 C17 C16 118(4) . . ?
C18 C17 C21 120(4) . . ?
C16 C17 C21 122(4) . . ?
N4 C16 C17 125(4) . . ?
N4 C16 C27 115(3) . . ?
C17 C16 C27 119(4) . . ?
N4 C15 C28 109(3) . . ?
C14 C15 N4 127(4) . . ?
C14 C15 C28 123(4) . . ?
C30 C29 C34 116(4) . . ?
C30 C29 C14 119(4) . . ?
C34 C29 C14 125(4) . . ?
C29 C30 H30 119.0 . . ?
C29 C30 C31 122(4) . . ?
C31 C30 H30 119.0 . . ?
C30 C31 H31 120.5 . . ?
C30 C31 C32 119(4) . . ?
C32 C31 H31 120.5 . . ?
C31 C32 P3 116(3) . . ?
C33 C32 P3 124(3) . . ?
C33 C32 C31 120(4) . . ?
C32 C33 H33 121.3 . . ?
C34 C33 C32 117(4) . . ?
C34 C33 H33 121.3 . . ?
C29 C34 H34 117.1 . . ?
C33 C34 C29 126(4) . . ?
C33 C34 H34 117.1 . . ?
C11 C10 N2 122(4) . . ?
C11 C10 C9 131(4) . . ?
C9 C10 N2 106(4) . . ?
C10 C11 C37 117(4) . . ?
C12 C11 C10 125(4) . . ?
C12 C11 C37 118(4) . . ?
C6 C20 H20 126.2 . . ?
C19 C20 C6 108(4) . . ?
C19 C20 H20 126.2 . . ?
C18 C19 H19 126.0 . . ?
C20 C19 C18 108(4) . . ?
C20 C19 H19 126.0 . . ?
N3 C13 C35 115(4) . . ?
N3 C13 C14 123(4) . . ?
C14 C13 C35 122(4) . . ?
C6 C5 C7 123(4) . . ?
C6 C5 C4 120(4) . . ?
C7 C5 C4 116(4) . . ?
C22 C21 C17 118(4) . . ?
C26 C21 C17 126(4) . . ?
C26 C21 C22 116(4) . . ?
C21 C22 H22 116.4 . . ?
C23 C22 C21 127(4) . . ?
C23 C22 H22 116.4 . . ?
C22 C23 H23 125.1 . . ?
C22 C23 C24 110(3) . . ?
C24 C23 H23 125.1 . . ?
C23 C24 P2 115(3) . . ?
C25 C24 P2 118(3) . . ?
C25 C24 C23 127(3) . . ?
C24 C25 H25 121.4 . . ?
C24 C25 C26 117(4) . . ?
C26 C25 H25 121.4 . . ?
C21 C26 C25 123(4) . . ?
C21 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
C38 C37 C11 124(4) . . ?
C38 C37 C42 119(4) . . ?
C42 C37 C11 117(4) . . ?
C37 C38 H38 119.3 . . ?
C37 C38 C39 121(4) . . ?
C39 C38 H38 119.3 . . ?
C38 C39 H39 118.4 . . ?
C38 C39 C40 123(4) . . ?
C40 C39 H39 118.4 . . ?
C39 C40 P4 123(3) . . ?
C41 C40 P4 123(3) . . ?
C41 C40 C39 114(4) . . ?
C40 C41 H41 118.3 . . ?
C40 C41 C42 123(4) . . ?
C42 C41 H41 118.3 . . ?
C37 C42 H42 121.0 . . ?
C41 C42 C37 118(4) . . ?
C41 C42 H42 121.0 . . ?
N3 C12 C36 108(3) . . ?
C11 C12 N3 125(4) . . ?
C11 C12 C36 126(4) . . ?
N2 C7 C5 121(4) . . ?
N2 C7 C8 112(4) . . ?
C8 C7 C5 127(4) . . ?
C36 C35 C13 102(4) . . ?
C36 C35 H35 128.9 . . ?
C13 C35 H35 128.9 . . ?
C15 C14 C29 118(4) . . ?
C15 C14 C13 121(4) . . ?
C13 C14 C29 120(4) . . ?
C2 C1 P1 116(4) . . ?
C2 C1 C46 49(4) . . ?
C44 C1 P1 120(4) . . ?
C44 C1 C2 124(5) . . ?
C44 C1 C46 110(6) . . ?
C46 C1 P1 108(5) . . ?
C1 C2 H2 122.2 . . ?
C1 C2 C3 116(5) . . ?
C3 C2 H2 122.2 . . ?
C46 C2 C1 71(6) . . ?
C46 C2 H2 106.8 . . ?
C46 C2 C3 91(8) . . ?
C2 C3 H3 117.8 . . ?
C2 C3 C46 40(4) . . ?
C4 C3 C2 124(6) . . ?
C4 C3 H3 117.8 . . ?
C4 C3 C46 102(5) . . ?
C46 C3 H3 126.1 . . ?
C45 C3 C2 98(8) . . ?
C45 C3 H3 102.3 . . ?
C45 C3 C4 70(6) . . ?
C45 C3 C46 58(7) . . ?
C3 C4 C5 125(4) . . ?
C3 C4 C45 45(4) . . ?
C43 C4 C5 123(4) . . ?
C43 C4 C3 112(5) . . ?
C43 C4 C45 111(6) . . ?
C45 C4 C5 114(6) . . ?
C4 C43 H43 115.3 . . ?
C4 C43 C44 129(5) . . ?
C44 C43 H43 115.3 . . ?
C1 C44 C43 113(5) . . ?
C1 C44 H44 123.3 . . ?
C43 C44 H44 123.3 . . ?
C16 C27 H27 128.9 . . ?
C28 C27 C16 102(4) . . ?
C28 C27 H27 128.9 . . ?
C15 C28 H28 125.2 . . ?
C27 C28 C15 110(4) . . ?
C27 C28 H28 125.2 . . ?
C7 C8 H8 127.0 . . ?
C9 C8 C7 106(4) . . ?
C9 C8 H8 127.0 . . ?
C10 C9 H9 123.8 . . ?
C8 C9 C10 112(4) . . ?
C8 C9 H9 123.8 . . ?
C1 C46 C3 88(7) . . ?
C1 C46 H46 121.1 . . ?
C1 C46 C45 112(9) . . ?
C2 C46 C1 60(6) . . ?
C2 C46 C3 48(5) . . ?
C2 C46 H46 126.0 . . ?
C2 C46 C45 83(9) . . ?
C3 C46 H46 144.7 . . ?
C45 C46 C3 35(5) . . ?
C45 C46 H46 126.4 . . ?
C3 C45 C4 65(7) . . ?
C3 C45 C46 87(9) . . ?
C3 C45 H45 125.8 . . ?
C4 C45 C46 115(9) . . ?
C4 C45 H45 121.2 . . ?
C46 C45 H45 122.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni2 N4 C16 C17 27(5) . . . . ?
Ni2 N4 C16 C27 -168(2) . . . . ?
Ni2 N4 C15 C14 -8(5) . . . . ?
Ni2 N4 C15 C28 167(2) . . . . ?
Ni2 N2 C10 C11 21(5) . . . . ?
Ni2 N2 C10 C9 -166(2) . . . . ?
Ni2 N2 C7 C5 -14(5) . . . . ?
Ni2 N2 C7 C8 168(2) . . . . ?
Ni2 N3 C13 C35 169(2) . . . . ?
Ni2 N3 C13 C14 -19(5) . . . . ?
Ni2 N3 C12 C36 -169(2) . . . . ?
Ni2 N3 C12 C11 8(5) . . . . ?
Ni2 N1 C6 C20 172(2) . . . . ?
Ni2 N1 C6 C5 -16(5) . . . . ?
Ni2 N1 C18 C17 13(5) . . . . ?
Ni2 N1 C18 C19 -169(2) . . . . ?
P2 C24 C25 C26 180(2) . . . . ?
P4 C40 C41 C42 178(3) . . . . ?
P3 C32 C33 C34 169(3) . . . . ?
P1 C1 C2 C3 174(4) . . . . ?
P1 C1 C2 C46 92(7) . . . . ?
P1 C1 C44 C43 -175(3) . . . . ?
P1 C1 C46 C2 -109(6) . . . . ?
P1 C1 C46 C3 -151(4) . . . . ?
P1 C1 C46 C45 -177(6) . . . . ?
O4 P2 C24 C23 -31(3) . . . . ?
O4 P2 C24 C25 152(2) . . . . ?
O7 P3 C32 C31 -98(3) . . . . ?
O7 P3 C32 C33 85(4) . . . . ?
O10 P4 C40 C39 132(3) . . . . ?
O10 P4 C40 C41 -52(3) . . . . ?
O11 P4 O10 Ni1 67(2) . . . 1_545 ?
O11 P4 C40 C39 -109(3) . . . . ?
O11 P4 C40 C41 67(3) . . . . ?
O12 P4 O10 Ni1 -57(2) . . . 1_545 ?
O12 P4 C40 C39 7(3) . . . . ?
O12 P4 C40 C41 -177(3) . . . . ?
O5 P2 O4 Ni1 -110.7(16) . . . 1_554 ?
O5 P2 O4 Ni1 39(2) . . . 2_676 ?
O5 P2 C24 C23 -159(2) . . . . ?
O5 P2 C24 C25 23(3) . . . . ?
O6 P2 O4 Ni1 158.1(13) . . . 2_676 ?
O6 P2 O4 Ni1 8(2) . . . 1_554 ?
O6 P2 C24 C23 86(2) . . . . ?
O6 P2 C24 C25 -92(3) . . . . ?
O1 P1 C1 C2 81(4) . . . . ?
O1 P1 C1 C44 -100(4) . . . . ?
O1 P1 C1 C46 133(5) . . . . ?
O8 P3 O7 Ni1 -77(2) . . . 2_766 ?
O8 P3 C32 C31 142(3) . . . . ?
O8 P3 C32 C33 -34(4) . . . . ?
O2 P1 O1 Ni1 -165.5(15) . . . . ?
O2 P1 C1 C2 -47(4) . . . . ?
O2 P1 C1 C44 133(4) . . . . ?
O2 P1 C1 C46 6(5) . . . . ?
O9 P3 O7 Ni1 47(2) . . . 2_766 ?
O9 P3 C32 C31 25(3) . . . . ?
O9 P3 C32 C33 -152(3) . . . . ?
O3 P1 O1 Ni1 -44(2) . . . . ?
O3 P1 C1 C2 -163(3) . . . . ?
O3 P1 C1 C44 17(4) . . . . ?
O3 P1 C1 C46 -110(5) . . . . ?
N4 C16 C27 C28 -1(4) . . . . ?
N4 C15 C14 C29 -172(3) . . . . ?
N4 C15 C14 C13 3(6) . . . . ?
N4 C15 C28 C27 4(4) . . . . ?
N2 C10 C11 C37 176(3) . . . . ?
N2 C10 C11 C12 -10(6) . . . . ?
N2 C10 C9 C8 -6(5) . . . . ?
N2 C7 C8 C9 1(4) . . . . ?
N3 Ni2 N4 C16 170(3) . . . . ?
N3 Ni2 N4 C15 1(3) . . . . ?
N3 C13 C35 C36 4(4) . . . . ?
N3 C13 C14 C15 10(6) . . . . ?
N3 C13 C14 C29 -175(3) . . . . ?
N1 Ni2 N4 C16 -15(3) . . . . ?
N1 Ni2 N4 C15 176(3) . . . . ?
N1 C6 C20 C19 -4(4) . . . . ?
N1 C6 C5 C7 1(6) . . . . ?
N1 C6 C5 C4 -175(3) . . . . ?
N1 C18 C17 C16 -6(6) . . . . ?
N1 C18 C17 C21 164(3) . . . . ?
N1 C18 C19 C20 -5(4) . . . . ?
C6 N1 C18 C17 -175(4) . . . . ?
C6 N1 C18 C19 2(3) . . . . ?
C6 C20 C19 C18 5(4) . . . . ?
C6 C5 C7 N2 14(6) . . . . ?
C6 C5 C7 C8 -168(4) . . . . ?
C6 C5 C4 C3 117(5) . . . . ?
C6 C5 C4 C43 -73(5) . . . . ?
C6 C5 C4 C45 67(6) . . . . ?
C18 N1 C6 C20 1(4) . . . . ?
C18 N1 C6 C5 173(3) . . . . ?
C18 C17 C16 N4 -14(5) . . . . ?
C18 C17 C16 C27 -180(3) . . . . ?
C18 C17 C21 C22 74(5) . . . . ?
C18 C17 C21 C26 -104(5) . . . . ?
C17 C18 C19 C20 173(3) . . . . ?
C17 C16 C27 C28 166(3) . . . . ?
C17 C21 C22 C23 180(3) . . . . ?
C17 C21 C26 C25 178(3) . . . . ?
C16 N4 C15 C14 -179(3) . . . . ?
C16 N4 C15 C28 -4(4) . . . . ?
C16 C17 C21 C22 -116(4) . . . . ?
C16 C17 C21 C26 66(5) . . . . ?
C16 C27 C28 C15 -2(4) . . . . ?
C15 N4 C16 C17 -162(3) . . . . ?
C15 N4 C16 C27 3(4) . . . . ?
C29 C30 C31 C32 3(6) . . . . ?
C30 C29 C34 C33 -2(6) . . . . ?
C30 C29 C14 C15 -125(4) . . . . ?
C30 C29 C14 C13 60(5) . . . . ?
C30 C31 C32 P3 -174(3) . . . . ?
C30 C31 C32 C33 3(6) . . . . ?
C31 C32 C33 C34 -8(6) . . . . ?
C32 P3 O7 Ni1 168.9(19) . . . 2_766 ?
C32 C33 C34 C29 8(6) . . . . ?
C34 C29 C30 C31 -3(6) . . . . ?
C34 C29 C14 C15 49(5) . . . . ?
C34 C29 C14 C13 -126(4) . . . . ?
C10 N2 C7 C5 174(3) . . . . ?
C10 N2 C7 C8 -4(4) . . . . ?
C10 C11 C37 C38 -65(5) . . . . ?
C10 C11 C37 C42 111(4) . . . . ?
C10 C11 C12 N3 -4(6) . . . . ?
C10 C11 C12 C36 172(3) . . . . ?
C11 C10 C9 C8 165(4) . . . . ?
C11 C37 C38 C39 177(4) . . . . ?
C11 C37 C42 C41 -179(3) . . . . ?
C20 C6 C5 C7 172(3) . . . . ?
C20 C6 C5 C4 -4(5) . . . . ?
C19 C18 C17 C16 177(3) . . . . ?
C19 C18 C17 C21 -13(6) . . . . ?
C13 N3 C12 C36 7(3) . . . . ?
C13 N3 C12 C11 -176(3) . . . . ?
C5 C6 C20 C19 -176(3) . . . . ?
C5 C7 C8 C9 -178(4) . . . . ?
C5 C4 C43 C44 174(4) . . . . ?
C5 C4 C45 C3 116(7) . . . . ?
C5 C4 C45 C46 -170(7) . . . . ?
C21 C17 C16 N4 176(3) . . . . ?
C21 C17 C16 C27 11(5) . . . . ?
C21 C22 C23 C24 4(5) . . . . ?
C22 C21 C26 C25 0(6) . . . . ?
C22 C23 C24 P2 178(2) . . . . ?
C22 C23 C24 C25 -4(5) . . . . ?
C23 C24 C25 C26 2(5) . . . . ?
C24 P2 O4 Ni1 125.4(16) . . . 1_554 ?
C24 P2 O4 Ni1 -84.4(18) . . . 2_676 ?
C24 C25 C26 C21 0(6) . . . . ?
C26 C21 C22 C23 -2(6) . . . . ?
C37 C11 C12 N3 169(3) . . . . ?
C37 C11 C12 C36 -14(6) . . . . ?
C37 C38 C39 C40 -2(6) . . . . ?
C38 C37 C42 C41 -3(5) . . . . ?
C38 C39 C40 P4 -180(3) . . . . ?
C38 C39 C40 C41 4(6) . . . . ?
C39 C40 C41 C42 -6(6) . . . . ?
C40 P4 O10 Ni1 -179.9(18) . . . 1_545 ?
C40 C41 C42 C37 6(6) . . . . ?
C42 C37 C38 C39 1(6) . . . . ?
C12 N3 C13 C35 -7(4) . . . . ?
C12 N3 C13 C14 165(3) . . . . ?
C12 C36 C35 C13 1(4) . . . . ?
C12 C11 C37 C38 121(4) . . . . ?
C12 C11 C37 C42 -63(5) . . . . ?
C7 N2 C10 C11 -167(3) . . . . ?
C7 N2 C10 C9 6(4) . . . . ?
C7 C5 C4 C3 -58(6) . . . . ?
C7 C5 C4 C43 111(4) . . . . ?
C7 C5 C4 C45 -109(6) . . . . ?
C7 C8 C9 C10 4(5) . . . . ?
C35 C36 C12 N3 -5(4) . . . . ?
C35 C36 C12 C11 178(3) . . . . ?
C35 C13 C14 C15 -178(3) . . . . ?
C35 C13 C14 C29 -3(5) . . . . ?
C14 C15 C28 C27 179(3) . . . . ?
C14 C29 C30 C31 171(3) . . . . ?
C14 C29 C34 C33 -176(4) . . . . ?
C14 C13 C35 C36 -168(3) . . . . ?
C1 P1 O1 Ni1 73(2) . . . . ?
C1 C2 C3 C4 -3(9) . . . . ?
C1 C2 C3 C46 -69(7) . . . . ?
C1 C2 C3 C45 -75(9) . . . . ?
C1 C2 C46 C3 117(5) . . . . ?
C1 C2 C46 C45 121(7) . . . . ?
C1 C46 C45 C3 49(10) . . . . ?
C1 C46 C45 C4 -12(12) . . . . ?
C2 C1 C44 C43 4(7) . . . . ?
C2 C1 C46 C3 -42(5) . . . . ?
C2 C1 C46 C45 -68(8) . . . . ?
C2 C3 C4 C5 -177(5) . . . . ?
C2 C3 C4 C43 13(8) . . . . ?
C2 C3 C4 C45 -86(9) . . . . ?
C2 C3 C46 C1 51(6) . . . . ?
C2 C3 C46 C45 -173(12) . . . . ?
C2 C3 C45 C4 124(5) . . . . ?
C2 C3 C45 C46 4(8) . . . . ?
C2 C46 C45 C3 -5(9) . . . . ?
C2 C46 C45 C4 -66(9) . . . . ?
C3 C2 C46 C1 -117(5) . . . . ?
C3 C2 C46 C45 4(7) . . . . ?
C3 C4 C43 C44 -15(7) . . . . ?
C3 C4 C45 C46 74(9) . . . . ?
C3 C46 C45 C4 -61(8) . . . . ?
C4 C5 C7 N2 -170(3) . . . . ?
C4 C5 C7 C8 8(6) . . . . ?
C4 C3 C46 C1 -79(6) . . . . ?
C4 C3 C46 C2 -130(7) . . . . ?
C4 C3 C46 C45 57(8) . . . . ?
C4 C3 C45 C46 -119(7) . . . . ?
C4 C43 C44 C1 8(7) . . . . ?
C43 C4 C45 C3 -100(7) . . . . ?
C43 C4 C45 C46 -26(10) . . . . ?
C44 C1 C2 C3 -6(8) . . . . ?
C44 C1 C2 C46 -88(8) . . . . ?
C44 C1 C46 C2 118(6) . . . . ?
C44 C1 C46 C3 76(5) . . . . ?
C44 C1 C46 C45 50(9) . . . . ?
C28 C15 C14 C29 13(5) . . . . ?
C28 C15 C14 C13 -172(3) . . . . ?
C9 C10 C11 C37 5(6) . . . . ?
C9 C10 C11 C12 179(4) . . . . ?
C46 C1 C2 C3 82(8) . . . . ?
C46 C1 C44 C43 -49(7) . . . . ?
C46 C2 C3 C4 66(9) . . . . ?
C46 C2 C3 C45 -6(10) . . . . ?
C46 C3 C4 C5 -139(5) . . . . ?
C46 C3 C4 C43 50(6) . . . . ?
C46 C3 C4 C45 -49(7) . . . . ?
C46 C3 C45 C4 119(7) . . . . ?
C45 C3 C4 C5 -90(8) . . . . ?
C45 C3 C4 C43 99(8) . . . . ?
C45 C3 C46 C1 -136(10) . . . . ?
C45 C3 C46 C2 173(12) . . . . ?
C45 C4 C43 C44 33(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_REFNR01_ALERT_3_A           
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Problem: Ratio of reflections to parameters is < 6 for a centrosymmetric structure sine(theta)/lambda 0.3608 Proportion of unique data used 1.0000 Ratio reflections to parameters 5.6543
Answer: The data-to-parameters ratio is regrettably low due to the low crystal quality, scattering strength and symmetry.
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_vrf_THETM01_ALERT_3_A           
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Problem:The value of sine(theta_max)/wavelength is less than 0.550
Calculated sin(theta_max)/wavelength = 0.3608
Answer: It was not possible to obtain a stronger scattering sample. Increasing exposure was disfavored due to beam damage.
;
_vrf_PLAT201_ALERT_2_A           
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Problem: Isotropic non-H Atoms in Main Residue(s) ....... 61 Report
Answer: Light atoms were refined isotropically to keep a reasonably low number of refinable parameters.
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_vrf_PLAT430_ALERT_2_A           
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Problem: Short Inter D...A Contact O2 ..O14 . 2.46 Ang.
Answer: O14 is part of incompletely modeled solvent occupying the solvent-accessible void of the metal-organic framework structure. Thus, O14 is not necessarily involved in H-bonding at all.
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# end Validation Reply Form
_exptl_crystal_recrystallization_method 'solvothermal synthesis'
