# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_1558568
_database_code_depnum_ccdc_archive 'CCDC 1558568'
_audit_update_record             
;
2017-11-27 deposited with the CCDC.
2017-11-28 downloaded from the CCDC.
;
_audit_creation_date             2017-11-25
_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            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C25 H19 N4 O4 Zn, H2 O'
_chemical_formula_sum            'C25 H21 N4 O5 Zn'
_chemical_formula_weight         522.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.7082(3)
_cell_length_b                   16.2218(7)
_cell_length_c                   18.5875(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.2820(10)
_cell_angle_gamma                90
_cell_volume                     2293.76(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7005
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.63
_cell_measurement_theta_min      3.06
_shelx_estimated_absorpt_T_max   0.916
_shelx_estimated_absorpt_T_min   0.878
_exptl_absorpt_coefficient_mu    1.116
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0861 before and 0.0725 after correction.
The Ratio of minimum to maximum transmission is 0.7602.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0958
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30104
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         3.003
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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                2898
_reflns_number_total             4044
_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.
 During the refinement, the command ??omit-3 50?? was 
used to remove the weak reflections above 50 degree. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4044
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      13.806
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0474P)²+1.2956P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1064
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H5B-O5 = H5A-O5
 0.82 with sigma of 0.001
 H5B-H5A
 1.38 with sigma of 0.001
 H5B-H19B_$1
 2.2 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C19(H19A,H19B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C12(H12), C13(H13), C15(H15),
 C16(H16), C17(H17), C18(H18), C21(H21), C23(H23), C24(H24), C25(H25)
;
_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
C1 C 0.1826(4) 0.8932(2) 0.41187(18) 0.0320(8) Uani 1 1 d . . . . .
C2 C 0.0949(4) 0.9500(2) 0.45868(17) 0.0290(8) Uani 1 1 d . . . . .
C3 C 1.1849(5) 0.2560(3) 0.5616(2) 0.0573(12) Uani 1 1 d . . . . .
H3 H 1.0640 0.2609 0.5475 0.069 Uiso 1 1 calc R . . . .
C4 C 1.4660(5) 0.2668(2) 0.5662(2) 0.0405(9) Uani 1 1 d . . . . .
H4 H 1.5743 0.2818 0.5543 0.049 Uiso 1 1 calc R . . . .
C5 C 1.2691(5) 0.2130(3) 0.6185(2) 0.0581(12) Uani 1 1 d . . . . .
H5 H 1.2147 0.1830 0.6512 0.070 Uiso 1 1 calc R . . . .
C6 C 1.2849(5) 0.3457(2) 0.4656(2) 0.0483(10) Uani 1 1 d . . . . .
H6A H 1.1804 0.3280 0.4331 0.058 Uiso 1 1 calc R . . . .
H6B H 1.3838 0.3402 0.4397 0.058 Uiso 1 1 calc R . . . .
C7 C 0.7082(5) 0.7682(2) 0.7048(2) 0.0371(8) Uani 1 1 d . . . . .
C8 C 0.5580(4) 0.81192(19) 0.65803(18) 0.0321(8) Uani 1 1 d . . . . .
C9 C 0.3892(4) 0.8083(2) 0.67620(19) 0.0356(8) Uani 1 1 d . . . . .
H9 H 0.3696 0.7776 0.7164 0.043 Uiso 1 1 calc R . . . .
C10 C 0.2520(4) 0.8495(2) 0.63534(18) 0.0346(8) Uani 1 1 d . . . . .
H10 H 0.1405 0.8463 0.6482 0.042 Uiso 1 1 calc R . . . .
C11 C 0.2770(4) 0.89579(19) 0.57534(17) 0.0289(8) Uani 1 1 d . . . . .
C12 C 0.4458(4) 0.8982(2) 0.55707(18) 0.0326(8) Uani 1 1 d . . . . .
H12 H 0.4654 0.9280 0.5164 0.039 Uiso 1 1 calc R . . . .
C13 C 0.5834(4) 0.8574(2) 0.59833(18) 0.0345(8) Uani 1 1 d . . . . .
H13 H 0.6951 0.8606 0.5856 0.041 Uiso 1 1 calc R . . . .
C14 C 0.1319(4) 0.94675(19) 0.53500(17) 0.0290(8) Uani 1 1 d . . . . .
C15 C -0.0354(4) 1.0030(2) 0.42560(18) 0.0324(8) Uani 1 1 d . . . . .
H15 H -0.0591 1.0050 0.3750 0.039 Uiso 1 1 calc R . . . .
C16 C 1.1093(4) 0.6264(2) 0.70714(19) 0.0371(9) Uani 1 1 d . . . . .
H16 H 1.1030 0.6801 0.6894 0.044 Uiso 1 1 calc R . . . .
C17 C 1.0561(5) 0.5163(2) 0.76211(19) 0.0409(9) Uani 1 1 d . . . . .
H17 H 1.0056 0.4790 0.7906 0.049 Uiso 1 1 calc R . . . .
C18 C 1.1885(5) 0.4994(2) 0.7260(2) 0.0447(9) Uani 1 1 d . . . . .
H18 H 1.2456 0.4491 0.7246 0.054 Uiso 1 1 calc R . . . .
C19 C 1.3578(5) 0.5811(2) 0.6444(2) 0.0439(9) Uani 1 1 d . . . . .
H19A H 1.4643 0.5525 0.6658 0.053 Uiso 1 1 calc R . . . .
H19B H 1.3855 0.6393 0.6420 0.053 Uiso 1 1 calc DR . . . .
C20 C 1.2994(4) 0.5492(2) 0.56835(19) 0.0363(9) Uani 1 1 d . . . . .
C21 C 1.3182(4) 0.4665(2) 0.55309(19) 0.0380(9) Uani 1 1 d . . . . .
H21 H 1.3682 0.4312 0.5901 0.046 Uiso 1 1 calc R . . . .
C22 C 1.2645(4) 0.4353(2) 0.48404(19) 0.0373(9) Uani 1 1 d . . . . .
C23 C 1.1946(5) 0.4891(2) 0.4292(2) 0.0475(10) Uani 1 1 d . . . . .
H23 H 1.1602 0.4694 0.3821 0.057 Uiso 1 1 calc R . . . .
C24 C 1.1755(5) 0.5711(3) 0.4436(2) 0.0552(11) Uani 1 1 d . . . . .
H24 H 1.1281 0.6066 0.4063 0.066 Uiso 1 1 calc R . . . .
C25 C 1.2267(5) 0.6012(2) 0.5135(2) 0.0466(10) Uani 1 1 d . . . . .
H25 H 1.2117 0.6567 0.5233 0.056 Uiso 1 1 calc R . . . .
N1 N 1.0066(4) 0.59638(17) 0.75081(15) 0.0363(7) Uani 1 1 d . . . . .
N2 N 1.2234(4) 0.57001(17) 0.69171(15) 0.0369(7) Uani 1 1 d . . . . .
N4 N 1.3124(4) 0.29087(17) 0.52872(16) 0.0395(7) Uani 1 1 d . . . . .
O1 O 0.1878(3) 0.81838(15) 0.42416(14) 0.0437(6) Uani 1 1 d . . . . .
O2 O 0.2454(3) 0.92696(15) 0.35968(13) 0.0424(6) Uani 1 1 d . . . . .
O3 O 0.6661(3) 0.71909(17) 0.75099(14) 0.0555(7) Uani 1 1 d . . . . .
O4 O 0.8602(3) 0.78168(16) 0.69486(15) 0.0543(7) Uani 1 1 d . . . . .
Zn1 Zn 0.85957(5) 0.66269(2) 0.81109(2) 0.03302(15) Uani 1 1 d . . . . .
N3 N 1.4477(4) 0.22005(18) 0.62116(16) 0.0379(7) Uani 1 1 d . . . . .
O5 O 0.1035(5) 1.0497(2) 0.2516(2) 0.0930(11) Uani 1 1 d D . . . .
H5A H 0.084(6) 1.0991(6) 0.246(2) 0.140 Uiso 1 1 d DR . . . .
H5B H 0.175(4) 1.0383(19) 0.2880(13) 0.140 Uiso 1 1 d DR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.501(4) . ?
C1 O1 1.234(4) . ?
C1 O2 1.276(4) . ?
C2 C14 1.402(4) . ?
C2 C15 1.388(4) . ?
C3 H3 0.9300 . ?
C3 C5 1.343(5) . ?
C3 N4 1.361(5) . ?
C4 H4 0.9300 . ?
C4 N4 1.331(4) . ?
C4 N3 1.298(4) . ?
C5 H5 0.9300 . ?
C5 N3 1.375(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C22 1.508(5) . ?
C6 N4 1.459(5) . ?
C7 C8 1.509(5) . ?
C7 O3 1.252(4) . ?
C7 O4 1.234(4) . ?
C8 C9 1.397(4) . ?
C8 C13 1.373(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.372(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.384(4) . ?
C11 C12 1.397(4) . ?
C11 C14 1.492(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.375(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.389(4) 3_576 ?
C15 C14 1.389(4) 3_576 ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C16 N1 1.315(4) . ?
C16 N2 1.332(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.337(5) . ?
C17 N1 1.361(4) . ?
C18 H18 0.9300 . ?
C18 N2 1.358(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.504(5) . ?
C19 N2 1.475(4) . ?
C20 C21 1.383(5) . ?
C20 C25 1.371(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.380(5) . ?
C22 C23 1.384(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.369(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.385(5) . ?
C25 H25 0.9300 . ?
N1 Zn1 2.026(3) . ?
O2 Zn1 1.990(2) 4_575 ?
O3 Zn1 1.942(2) . ?
Zn1 O2 1.990(2) 4_676 ?
Zn1 N3 2.014(3) 2_756 ?
N3 Zn1 2.014(3) 2_746 ?
O5 H5A 0.8201(10) . ?
O5 H5B 0.8207(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
O1 C1 C2 120.1(3) . . ?
O1 C1 O2 123.9(3) . . ?
O2 C1 C2 116.0(3) . . ?
C14 C2 C1 121.7(3) . . ?
C15 C2 C1 119.0(3) . . ?
C15 C2 C14 119.1(3) . . ?
C5 C3 H3 127.0 . . ?
C5 C3 N4 106.1(3) . . ?
N4 C3 H3 127.0 . . ?
N4 C4 H4 123.7 . . ?
N3 C4 H4 123.7 . . ?
N3 C4 N4 112.5(3) . . ?
C3 C5 H5 125.1 . . ?
C3 C5 N3 109.8(4) . . ?
N3 C5 H5 125.1 . . ?
H6A C6 H6B 107.6 . . ?
C22 C6 H6A 108.7 . . ?
C22 C6 H6B 108.7 . . ?
N4 C6 H6A 108.7 . . ?
N4 C6 H6B 108.7 . . ?
N4 C6 C22 114.3(3) . . ?
O3 C7 C8 115.7(3) . . ?
O4 C7 C8 119.3(3) . . ?
O4 C7 O3 125.0(3) . . ?
C9 C8 C7 119.9(3) . . ?
C13 C8 C7 121.5(3) . . ?
C13 C8 C9 118.5(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.0(3) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C12 117.9(3) . . ?
C10 C11 C14 121.0(3) . . ?
C12 C11 C14 120.9(3) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.0(3) . . ?
C13 C12 H12 119.5 . . ?
C8 C13 C12 120.8(3) . . ?
C8 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C2 C14 C11 122.9(3) . . ?
C15 C14 C2 118.2(3) 3_576 . ?
C15 C14 C11 118.8(3) 3_576 . ?
C2 C15 C14 122.7(3) . 3_576 ?
C2 C15 H15 118.6 . . ?
C14 C15 H15 118.6 3_576 . ?
N1 C16 H16 124.4 . . ?
N1 C16 N2 111.2(3) . . ?
N2 C16 H16 124.4 . . ?
C18 C17 H17 125.2 . . ?
C18 C17 N1 109.6(3) . . ?
N1 C17 H17 125.2 . . ?
C17 C18 H18 126.6 . . ?
C17 C18 N2 106.8(3) . . ?
N2 C18 H18 126.6 . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
N2 C19 H19A 109.1 . . ?
N2 C19 H19B 109.1 . . ?
N2 C19 C20 112.7(3) . . ?
C21 C20 C19 120.1(3) . . ?
C25 C20 C19 120.8(3) . . ?
C25 C20 C21 119.2(3) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.4(3) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 C6 122.5(3) . . ?
C21 C22 C23 118.5(3) . . ?
C23 C22 C6 118.9(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.7(4) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(4) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 C24 120.1(4) . . ?
C20 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C16 N1 C17 105.5(3) . . ?
C16 N1 Zn1 126.2(2) . . ?
C17 N1 Zn1 126.1(2) . . ?
C16 N2 C18 106.9(3) . . ?
C16 N2 C19 126.6(3) . . ?
C18 N2 C19 126.4(3) . . ?
C3 N4 C6 126.3(3) . . ?
C4 N4 C3 106.8(3) . . ?
C4 N4 C6 126.9(3) . . ?
C1 O2 Zn1 106.3(2) . 4_575 ?
C7 O3 Zn1 115.7(2) . . ?
O2 Zn1 N1 100.99(11) 4_676 . ?
O2 Zn1 N3 112.92(11) 4_676 2_756 ?
O3 Zn1 N1 112.21(11) . . ?
O3 Zn1 O2 104.50(11) . 4_676 ?
O3 Zn1 N3 124.24(12) . 2_756 ?
N3 Zn1 N1 99.74(11) 2_756 . ?
C4 N3 C5 104.8(3) . . ?
C4 N3 Zn1 126.8(2) . 2_746 ?
C5 N3 Zn1 128.2(3) . 2_746 ?
H5A O5 H5B 114.5(2) . . ?

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

data_1558569
_database_code_depnum_ccdc_archive 'CCDC 1558569'
_audit_update_record             
;
2017-11-27 deposited with the CCDC.
2017-11-28 downloaded from the CCDC.
;
_audit_creation_date             2017-11-25
_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            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H19 Cd N4 O4'
_chemical_formula_sum            'C25 H19 Cd N4 O4'
_chemical_formula_weight         551.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.9722(3)
_cell_length_b                   17.7181(7)
_cell_length_c                   17.6067(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.5490(10)
_cell_angle_gamma                90
_cell_volume                     2170.86(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.15
_shelx_estimated_absorpt_T_max   0.921
_shelx_estimated_absorpt_T_min   0.885
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0987 before and 0.0718 after correction.
The Ratio of minimum to maximum transmission is 0.6682.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28105
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.145
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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                3352
_reflns_number_total             3816
_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.
During the refinement, the command ??omit-3 50?? was used to
remove the weak reflections above 50 degree. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         3816
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0449P)²+1.8375P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0916
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O2-O1A
 2 with sigma of 0.02
 O1B-Cd1_$1 \\sim Cd1_$1-O1A
 with sigma of 0.02
 O1A-C15 \\sim C15-O1B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O1A) = Uanis(O1B)
4. Others
 Sof(O1B)=1-FVAR(1)
 Sof(O1A)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C11(H11A,H11B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13),
 C14(H14), C17(H17), C18(H18), C21(H21), C24(H24), C25(H25)
;
_atom_sites_solution_hydrogens   geom
_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
C1 C 0.4470(5) 0.7392(2) 0.5162(2) 0.0495(9) Uani 1 1 d . . . . .
H1 H 0.5300 0.7422 0.5595 0.059 Uiso 1 1 calc R . . . .
C2 C 0.3383(6) 0.7180(2) 0.3995(2) 0.0515(9) Uani 1 1 d . . . . .
H2 H 0.3290 0.7037 0.3485 0.062 Uiso 1 1 calc R . . . .
C3 C 0.1976(5) 0.7480(2) 0.4397(2) 0.0503(9) Uani 1 1 d . . . . .
H3 H 0.0736 0.7587 0.4202 0.060 Uiso 1 1 calc R . . . .
C4 C 0.6916(6) 0.6887(2) 0.4315(3) 0.0580(11) Uani 1 1 d . . . . .
H4A H 0.7847 0.7132 0.4665 0.070 Uiso 1 1 calc R . . . .
H4B H 0.7161 0.7051 0.3805 0.070 Uiso 1 1 calc R . . . .
C5 C 0.7204(5) 0.6045(2) 0.4367(2) 0.0423(8) Uani 1 1 d . . . . .
C6 C 0.7258(6) 0.5704(3) 0.5081(2) 0.0632(12) Uani 1 1 d . . . . .
H6 H 0.7101 0.5999 0.5509 0.076 Uiso 1 1 calc R . . . .
C7 C 0.7542(6) 0.4931(3) 0.5166(3) 0.0776(15) Uani 1 1 d . . . . .
H7 H 0.7551 0.4712 0.5647 0.093 Uiso 1 1 calc R . . . .
C8 C 0.7805(7) 0.4499(3) 0.4549(4) 0.0793(15) Uani 1 1 d . . . . .
H8 H 0.7990 0.3981 0.4604 0.095 Uiso 1 1 calc R . . . .
C9 C 0.7799(6) 0.4823(3) 0.3848(3) 0.0672(13) Uani 1 1 d . . . . .
H9 H 0.8004 0.4521 0.3429 0.081 Uiso 1 1 calc R . . . .
C10 C 0.7495(5) 0.5595(2) 0.3740(2) 0.0447(9) Uani 1 1 d . . . . .
C11 C 0.7452(5) 0.5891(3) 0.2936(2) 0.0573(11) Uani 1 1 d . . . . .
H11A H 0.8104 0.6375 0.2932 0.069 Uiso 1 1 calc R . . . .
H11B H 0.8137 0.5544 0.2623 0.069 Uiso 1 1 calc R . . . .
C12 C 0.4845(5) 0.6471(2) 0.2080(2) 0.0450(9) Uani 1 1 d . . . . .
H12 H 0.5604 0.6847 0.1883 0.054 Uiso 1 1 calc R . . . .
C13 C 0.3954(5) 0.5513(2) 0.2745(2) 0.0480(9) Uani 1 1 d . . . . .
H13 H 0.3949 0.5112 0.3085 0.058 Uiso 1 1 calc R . . . .
C14 C 0.2481(5) 0.5757(2) 0.2280(2) 0.0473(9) Uani 1 1 d . . . . .
H14 H 0.1261 0.5543 0.2245 0.057 Uiso 1 1 calc R . . . .
C15 C -0.0702(6) 0.69821(19) -0.3025(2) 0.0468(9) Uani 1 1 d D . . . .
C16 C -0.1603(5) 0.6547(2) -0.2415(2) 0.0429(8) Uani 1 1 d . . . . .
C17 C -0.0461(5) 0.6147(2) -0.1881(2) 0.0423(8) Uani 1 1 d . . . . .
H17 H 0.0857 0.6119 -0.1932 0.051 Uiso 1 1 calc R . . . .
C18 C -0.3545(5) 0.6567(2) -0.2332(2) 0.0463(9) Uani 1 1 d . . . . .
H18 H -0.4338 0.6820 -0.2692 0.056 Uiso 1 1 calc R . . . .
C19 C -0.1890(5) 0.60133(18) 0.05085(18) 0.0328(7) Uani 1 1 d . . . . .
C20 C -0.3452(4) 0.54823(17) 0.02122(17) 0.0303(7) Uani 1 1 d . . . . .
C21 C -0.5653(5) 0.49568(18) -0.07442(18) 0.0327(7) Uani 1 1 d . . . . .
H21 H -0.6112 0.4930 -0.1251 0.039 Uiso 1 1 calc R . . . .
C22 C -0.4110(5) 0.54320(17) -0.05561(18) 0.0315(7) Uani 1 1 d . . . . .
C23 C -0.3226(5) 0.58344(18) -0.11813(18) 0.0326(7) Uani 1 1 d . . . . .
C24 C -0.1243(5) 0.5794(2) -0.12808(19) 0.0391(8) Uani 1 1 d . . . . .
H24 H -0.0451 0.5523 -0.0934 0.047 Uiso 1 1 calc R . . . .
C25 C -0.4345(5) 0.6222(2) -0.1728(2) 0.0416(8) Uani 1 1 d . . . . .
H25 H -0.5666 0.6249 -0.1686 0.050 Uiso 1 1 calc R . . . .
Cd1 Cd 0.08901(3) 0.69728(2) 0.10626(2) 0.03539(11) Uani 1 1 d D . . . .
N1 N 0.3020(4) 0.63609(17) 0.18662(17) 0.0431(7) Uani 1 1 d . . . . .
N2 N 0.5468(4) 0.59806(18) 0.26109(16) 0.0433(7) Uani 1 1 d . . . . .
N3 N 0.2648(4) 0.76018(17) 0.51355(17) 0.0440(7) Uani 1 1 d . . . . .
N4 N 0.4974(4) 0.71314(17) 0.44908(19) 0.0456(7) Uani 1 1 d . . . . .
O1B O -0.1755(6) 0.7371(3) -0.3467(3) 0.0766(17) Uani 0.960(15) 1 d D . P A 2
O2 O 0.1073(5) 0.69741(17) -0.30717(19) 0.0692(9) Uani 1 1 d D . . . .
O3 O -0.1508(4) 0.65878(14) 0.01382(14) 0.0493(6) Uani 1 1 d . . . . .
O4 O -0.1047(4) 0.58703(15) 0.11373(16) 0.0565(7) Uani 1 1 d . . . . .
O1A O -0.140(5) 0.708(3) -0.368(2) 0.0766(17) Uani 0.040(15) 1 d D . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9300 . ?
C1 N3 1.322(5) . ?
C1 N4 1.336(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.354(5) . ?
C2 N4 1.372(5) . ?
C3 H3 0.9300 . ?
C3 N3 1.371(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.507(5) . ?
C4 N4 1.472(5) . ?
C5 C6 1.392(6) . ?
C5 C10 1.388(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.390(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.351(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.362(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.395(6) . ?
C10 C11 1.508(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 N2 1.473(5) . ?
C12 H12 0.9300 . ?
C12 N1 1.319(5) . ?
C12 N2 1.330(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.345(5) . ?
C13 N2 1.373(5) . ?
C14 H14 0.9300 . ?
C14 N1 1.360(5) . ?
C15 C16 1.492(5) . ?
C15 Cd1 2.732(4) 4_575 ?
C15 O1B 1.244(5) . ?
C15 O2 1.245(5) . ?
C15 O1A 1.24(2) . ?
C16 C17 1.388(5) . ?
C16 C18 1.371(5) . ?
C17 H17 0.9300 . ?
C17 C24 1.370(5) . ?
C18 H18 0.9300 . ?
C18 C25 1.374(5) . ?
C19 C20 1.508(4) . ?
C19 Cd1 2.714(3) . ?
C19 O3 1.246(4) . ?
C19 O4 1.247(4) . ?
C20 C21 1.394(4) 3_465 ?
C20 C22 1.404(4) . ?
C21 C20 1.394(4) 3_465 ?
C21 H21 0.9300 . ?
C21 C22 1.390(4) . ?
C22 C23 1.478(4) . ?
C23 C24 1.406(5) . ?
C23 C25 1.383(5) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
Cd1 C15 2.732(4) 4_576 ?
Cd1 N1 2.263(3) . ?
Cd1 N3 2.232(3) 4_575 ?
Cd1 O1B 2.372(3) 4_576 ?
Cd1 O2 2.408(3) 4_576 ?
Cd1 O3 2.361(2) . ?
Cd1 O4 2.383(2) . ?
Cd1 O1A 2.38(2) 4_576 ?
N3 Cd1 2.232(3) 4_576 ?
O1B Cd1 2.372(3) 4_575 ?
O2 Cd1 2.408(3) 4_575 ?
O1A Cd1 2.38(2) 4_575 ?

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
N3 C1 H1 124.1 . . ?
N3 C1 N4 111.8(3) . . ?
N4 C1 H1 124.1 . . ?
C3 C2 H2 127.0 . . ?
C3 C2 N4 105.9(3) . . ?
N4 C2 H2 127.0 . . ?
C2 C3 H3 125.0 . . ?
C2 C3 N3 110.0(3) . . ?
N3 C3 H3 125.0 . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
N4 C4 H4A 108.9 . . ?
N4 C4 H4B 108.9 . . ?
N4 C4 C5 113.6(3) . . ?
C6 C5 C4 118.7(4) . . ?
C10 C5 C4 123.1(4) . . ?
C10 C5 C6 118.1(4) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.4(5) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.8(5) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.9(5) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.0 . . ?
C8 C9 C10 121.9(5) . . ?
C10 C9 H9 119.0 . . ?
C5 C10 C9 118.9(4) . . ?
C5 C10 C11 123.5(4) . . ?
C9 C10 C11 117.6(4) . . ?
C10 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
N2 C11 C10 111.5(3) . . ?
N2 C11 H11A 109.3 . . ?
N2 C11 H11B 109.3 . . ?
N1 C12 H12 124.1 . . ?
N1 C12 N2 111.8(3) . . ?
N2 C12 H12 124.1 . . ?
C14 C13 H13 127.2 . . ?
C14 C13 N2 105.6(3) . . ?
N2 C13 H13 127.2 . . ?
C13 C14 H14 124.7 . . ?
C13 C14 N1 110.6(3) . . ?
N1 C14 H14 124.7 . . ?
C16 C15 Cd1 168.0(3) . 4_575 ?
O1B C15 C16 118.6(4) . . ?
O1B C15 Cd1 60.2(2) . 4_575 ?
O2 C15 C16 120.4(4) . . ?
O2 C15 Cd1 61.8(2) . 4_575 ?
O2 C15 O1B 121.0(4) . . ?
O1A C15 C16 125.9(10) . . ?
O1A C15 Cd1 60.5(10) . 4_575 ?
O1A C15 O2 106(2) . . ?
C17 C16 C15 120.1(3) . . ?
C18 C16 C15 121.7(3) . . ?
C18 C16 C17 118.0(3) . . ?
C16 C17 H17 119.4 . . ?
C24 C17 C16 121.1(3) . . ?
C24 C17 H17 119.4 . . ?
C16 C18 H18 119.3 . . ?
C16 C18 C25 121.4(3) . . ?
C25 C18 H18 119.3 . . ?
C20 C19 Cd1 179.1(2) . . ?
O3 C19 C20 120.1(3) . . ?
O3 C19 Cd1 60.36(17) . . ?
O3 C19 O4 121.7(3) . . ?
O4 C19 C20 118.1(3) . . ?
O4 C19 Cd1 61.38(17) . . ?
C21 C20 C19 117.4(3) 3_465 . ?
C21 C20 C22 118.6(3) 3_465 . ?
C22 C20 C19 124.0(3) . . ?
C20 C21 H21 118.3 3_465 . ?
C22 C21 C20 123.3(3) . 3_465 ?
C22 C21 H21 118.3 . . ?
C20 C22 C23 124.1(3) . . ?
C21 C22 C20 118.0(3) . . ?
C21 C22 C23 117.8(3) . . ?
C24 C23 C22 121.8(3) . . ?
C25 C23 C22 121.0(3) . . ?
C25 C23 C24 117.1(3) . . ?
C17 C24 C23 120.9(3) . . ?
C17 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C18 C25 C23 121.4(3) . . ?
C18 C25 H25 119.3 . . ?
C23 C25 H25 119.3 . . ?
C19 Cd1 C15 109.20(11) . 4_576 ?
N1 Cd1 C15 103.41(11) . 4_576 ?
N1 Cd1 C19 110.55(10) . . ?
N1 Cd1 O1B 120.72(14) . 4_576 ?
N1 Cd1 O2 88.20(11) . 4_576 ?
N1 Cd1 O3 134.58(10) . . ?
N1 Cd1 O4 85.70(10) . . ?
N1 Cd1 O1A 130.0(7) . 4_576 ?
N3 Cd1 C15 117.56(11) 4_575 4_576 ?
N3 Cd1 C19 111.15(10) 4_575 . ?
N3 Cd1 N1 104.49(11) 4_575 . ?
N3 Cd1 O1B 124.30(17) 4_575 4_576 ?
N3 Cd1 O2 101.04(11) 4_575 4_576 ?
N3 Cd1 O3 89.48(10) 4_575 . ?
N3 Cd1 O4 130.98(11) 4_575 . ?
N3 Cd1 O1A 107.6(15) 4_575 4_576 ?
O1B Cd1 C15 27.06(12) 4_576 4_576 ?
O1B Cd1 C19 83.07(12) 4_576 . ?
O1B Cd1 O2 53.91(12) 4_576 4_576 ?
O1B Cd1 O4 85.83(15) 4_576 . ?
O2 Cd1 C15 27.12(11) 4_576 4_576 ?
O2 Cd1 C19 136.19(10) 4_576 . ?
O3 Cd1 C15 107.76(11) . 4_576 ?
O3 Cd1 C19 27.32(9) . . ?
O3 Cd1 O1B 81.35(11) . 4_576 ?
O3 Cd1 O2 131.90(11) . 4_576 ?
O3 Cd1 O4 54.66(8) . . ?
O3 Cd1 O1A 83.1(5) . 4_576 ?
O4 Cd1 C15 105.72(12) . 4_576 ?
O4 Cd1 C19 27.35(9) . . ?
O4 Cd1 O2 127.47(11) . 4_576 ?
O1A Cd1 C15 27.0(5) 4_576 4_576 ?
O1A Cd1 C19 92.2(10) 4_576 . ?
O1A Cd1 O2 48.9(6) 4_576 4_576 ?
O1A Cd1 O4 100.4(15) 4_576 . ?
C12 N1 C14 104.9(3) . . ?
C12 N1 Cd1 133.7(3) . . ?
C14 N1 Cd1 121.3(2) . . ?
C12 N2 C11 127.0(3) . . ?
C12 N2 C13 107.1(3) . . ?
C13 N2 C11 125.6(3) . . ?
C1 N3 C3 105.1(3) . . ?
C1 N3 Cd1 129.7(3) . 4_576 ?
C3 N3 Cd1 125.1(2) . 4_576 ?
C1 N4 C2 107.2(3) . . ?
C1 N4 C4 125.7(4) . . ?
C2 N4 C4 127.1(3) . . ?
C15 O1B Cd1 92.8(3) . 4_575 ?
C15 O2 Cd1 91.1(2) . 4_575 ?
C19 O3 Cd1 92.3(2) . . ?
C19 O4 Cd1 91.27(19) . . ?
C15 O1A Cd1 92.6(11) . 4_575 ?

_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_1558570
_database_code_depnum_ccdc_archive 'CCDC 1558570'
_audit_update_record             
;
2017-11-27 deposited with the CCDC.
2017-11-28 downloaded from the CCDC.
;
_audit_creation_date             2017-11-25
_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            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H40 N8 Ni2 O9'
_chemical_formula_sum            'C50 H40 N8 Ni2 O9'
_chemical_formula_weight         1014.32
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   16.868(2)
_cell_length_b                   11.4944(16)
_cell_length_c                   22.937(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4447.1(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9812
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.52
_cell_measurement_theta_min      3.00
_shelx_estimated_absorpt_T_max   0.930
_shelx_estimated_absorpt_T_min   0.898
_exptl_absorpt_coefficient_mu    0.916
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0913 before and 0.0793 after correction.
The Ratio of minimum to maximum transmission is 0.8195.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            66544
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.523
_diffrn_reflns_theta_min         2.996
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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         0.951
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                8664
_reflns_number_total             10211
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.120(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         10211
_refine_ls_number_restraints     484
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0577P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0934
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.880(13)
 0.120(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H4'A,H4'B} of C4', {H16C,H16D} of C16', {H16A,H16B} of
  C16, {H4A,H4B} of C4, {H37A,H37B} of C37, {H23A,H23B} of C23
 At 1.5 times of:
  {H9A,H9B} of C40'
3. Restrained distances
 H9A-O9 = H9B-O9
 0.82 with sigma of 0.01
 H9A-H9B
 1.38 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C16 \\sim C17 \\sim C18 \\sim C19 \\sim C16' \\sim C17' \\sim C18' \\sim C19':
within 3.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
N2 \\sim N2' \\sim N4 \\sim N4' \\sim C4 \\sim C4': within 2.7A with sigma of
0.014 and sigma for terminal atoms of 0.028
C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C39' \\sim C40' \\sim C41'
\\sim C42' \\sim C43': within 3.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(N4) = Uanis(N4')
5. Others
 Sof(C3')=Sof(H3')=Sof(C2')=Sof(H2')=Sof(C1')=Sof(H1')=Sof(N2')=Sof(C4')=
 Sof(H4'A)=Sof(H4'B)=1-FVAR(1)
 Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(N2)=Sof(C3)=
 Sof(H3)=FVAR(1)
 Sof(N4')=Sof(C42')=Sof(C43')=Sof(H43')=Sof(C18')=Sof(H18')=Sof(C16')=
 Sof(H16C)=Sof(H16D)=Sof(C41')=Sof(H41')=Sof(C17')=Sof(H17')=Sof(C19')=
 Sof(H19')=Sof(C39')=Sof(H39')=Sof(C40')=Sof(H40')=1-FVAR(2)
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=Sof(C19)=
 Sof(H19)=Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40)=Sof(C41)=Sof(H41)=Sof(C42)=
 Sof(C43)=Sof(H43)=Sof(N4)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C16(H16A,H16B), C23(H23A,H23B), C37(H37A,H37B), C4'(H4'A,H4'B),
 C16'(H16C,H16D)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C7(H7), C10(H10), C11(H11), C14(H14), C15(H15), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25), C27(H27), C28(H28),
  C29(H29), C33(H33), C34(H34), C35(H35), C36(H36), C39(H39), C40(H40),
 C41(H41), C43(H43), C46(H46), C47(H47), C48(H48), C49(H49), C3(H3), C3'(H3'),
 C2'(H2'), C1'(H1'), C43'(H43'), C18'(H18'), C41'(H41'), C17'(H17'), C19'(H19'),
  C39'(H39'), C40'(H40')
;
_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
C1 C 0.4867(5) 0.9986(7) 0.0815(3) 0.035(2) Uani 0.614(8) 1 d . . P A 1
H1 H 0.4401 1.0109 0.0608 0.042 Uiso 0.614(8) 1 calc R . P A 1
C2 C 0.6131(4) 0.9691(8) 0.0962(4) 0.045(2) Uani 0.614(8) 1 d . . P A 1
H2 H 0.6666 0.9552 0.0894 0.054 Uiso 0.614(8) 1 calc R . P A 1
C4 C 0.5662(7) 0.9515(9) -0.0087(4) 0.041(2) Uani 0.614(8) 1 d . U P A 1
H4A H 0.6078 0.8947 -0.0154 0.049 Uiso 0.614(8) 1 calc R . P A 1
H4B H 0.5186 0.9233 -0.0278 0.049 Uiso 0.614(8) 1 calc R . P A 1
C5 C 0.6865(2) 0.7454(4) 0.61424(17) 0.0225(9) Uani 1 1 d . . . . .
C6 C 0.7231(2) 0.7375(3) 0.55326(17) 0.0196(8) Uani 1 1 d . . . . .
C7 C 0.6863(2) 0.8052(4) 0.51090(17) 0.0217(9) Uani 1 1 d . . . . .
H7 H 0.6443 0.8523 0.5226 0.026 Uiso 1 1 calc R . . . .
C8 C 0.7866(2) 0.6663(4) 0.53606(17) 0.0211(8) Uani 1 1 d . . . . .
C9 C 0.8336(2) 0.5877(4) 0.57494(17) 0.0247(9) Uani 1 1 d . . . . .
C10 C 0.8618(3) 0.6224(4) 0.6291(2) 0.0345(11) Uani 1 1 d . . . . .
H10 H 0.8510 0.6970 0.6427 0.041 Uiso 1 1 calc R . . . .
C11 C 0.8545(3) 0.4775(4) 0.55531(19) 0.0318(10) Uani 1 1 d . . . . .
H11 H 0.8376 0.4531 0.5187 0.038 Uiso 1 1 calc R . . . .
C12 C 0.9724(2) 0.3532(3) 0.68240(19) 0.0259(9) Uani 1 1 d . . . . .
C13 C 0.9252(3) 0.4361(4) 0.64375(19) 0.0283(10) Uani 1 1 d . . . . .
C14 C 0.9004(3) 0.4030(4) 0.58932(19) 0.0351(11) Uani 1 1 d . . . . .
H14 H 0.9143 0.3301 0.5750 0.042 Uiso 1 1 calc R . . . .
C15 C 0.9060(3) 0.5466(4) 0.6632(2) 0.0361(11) Uani 1 1 d . . . . .
H15 H 0.9232 0.5706 0.6998 0.043 Uiso 1 1 calc R . . . .
C16 C 0.7360(6) 1.3318(8) 0.6762(4) 0.052(2) Uani 0.609(5) 1 d . U P B 3
H16A H 0.7561 1.2574 0.6896 0.062 Uiso 0.609(5) 1 calc R . P B 3
H16B H 0.7796 1.3868 0.6774 0.062 Uiso 0.609(5) 1 calc R . P B 3
C17 C 0.6047(7) 1.3149(9) 0.7268(4) 0.0496(19) Uani 0.609(5) 1 d . U P B 3
H17 H 0.5890 1.2426 0.7127 0.060 Uiso 0.609(5) 1 calc R . P B 3
C18 C 0.5621(6) 1.3853(8) 0.7615(4) 0.0442(19) Uani 0.609(5) 1 d . U P B 3
H18 H 0.5117 1.3712 0.7763 0.053 Uiso 0.609(5) 1 calc R . P B 3
C19 C 0.6715(7) 1.4745(8) 0.7436(4) 0.0427(19) Uani 0.609(5) 1 d . U P B 3
H19 H 0.7114 1.5301 0.7411 0.051 Uiso 0.609(5) 1 calc R . P B 3
C20 C 0.6400(3) 1.0505(4) -0.22575(19) 0.0321(10) Uani 1 1 d . . . . .
H20 H 0.5917 1.0600 -0.2068 0.038 Uiso 1 1 calc R . . . .
C21 C 0.7286(3) 0.9967(4) -0.2863(2) 0.0394(11) Uani 1 1 d . . . . .
H21 H 0.7533 0.9611 -0.3178 0.047 Uiso 1 1 calc R . . . .
C22 C 0.7654(3) 1.0647(4) -0.2472(2) 0.0409(12) Uani 1 1 d . . . . .
H22 H 0.8189 1.0844 -0.2466 0.049 Uiso 1 1 calc R . . . .
C23 C 0.7194(3) 1.1801(5) -0.1590(2) 0.0486(13) Uani 1 1 d . . . . .
H23A H 0.7202 1.2591 -0.1739 0.058 Uiso 1 1 calc R . . . .
H23B H 0.7707 1.1649 -0.1414 0.058 Uiso 1 1 calc R . . . .
C24 C 0.6567(3) 1.1713(5) -0.1128(2) 0.0405(12) Uani 1 1 d . . . . .
C25 C 0.6455(3) 1.0700(5) -0.0817(2) 0.0434(12) Uani 1 1 d . . . . .
H25 H 0.6753 1.0045 -0.0910 0.052 Uiso 1 1 calc R . . . .
C26 C 0.5901(3) 1.0638(5) -0.0364(2) 0.0478(13) Uani 1 1 d . . . . .
C27 C 0.5462(3) 1.1608(5) -0.0237(3) 0.0567(15) Uani 1 1 d . . . . .
H27 H 0.5097 1.1588 0.0067 0.068 Uiso 1 1 calc R . . . .
C28 C 0.5557(4) 1.2611(6) -0.0556(3) 0.0701(19) Uani 1 1 d . . . . .
H28 H 0.5244 1.3257 -0.0474 0.084 Uiso 1 1 calc R . . . .
C29 C 0.6112(4) 1.2666(5) -0.0998(3) 0.0609(16) Uani 1 1 d . . . . .
H29 H 0.6177 1.3352 -0.1208 0.073 Uiso 1 1 calc R . . . .
C30 C 0.8098(2) 0.7343(4) 0.37401(17) 0.0228(9) Uani 1 1 d . . . . .
C31 C 0.7721(2) 0.7372(3) 0.43507(16) 0.0191(8) Uani 1 1 d . . . . .
C32 C 0.7079(2) 0.8076(4) 0.45170(17) 0.0217(8) Uani 1 1 d . . . . .
C33 C 0.8082(2) 0.6684(3) 0.47738(18) 0.0212(8) Uani 1 1 d . . . . .
H33 H 0.8496 0.6204 0.4657 0.025 Uiso 1 1 calc R . . . .
C34 C 0.5162(3) 1.4401(4) 0.4125(2) 0.0385(11) Uani 1 1 d . . . . .
H34 H 0.4725 1.4133 0.4332 0.046 Uiso 1 1 calc R . . . .
C35 C 0.5954(3) 1.4815(6) 0.3436(3) 0.0626(18) Uani 1 1 d . . . . .
H35 H 0.6169 1.4891 0.3065 0.075 Uiso 1 1 calc R . . . .
C36 C 0.6322(4) 1.5118(6) 0.3935(3) 0.073(2) Uani 1 1 d . . . . .
H36 H 0.6825 1.5441 0.3972 0.088 Uiso 1 1 calc R . . . .
C37 C 0.5952(4) 1.4983(6) 0.4997(2) 0.0630(18) Uani 1 1 d . . . . .
H37A H 0.5447 1.5059 0.5196 0.076 Uiso 1 1 calc R . . . .
H37B H 0.6249 1.5693 0.5063 0.076 Uiso 1 1 calc R . . . .
C38 C 0.6402(3) 1.3977(5) 0.5260(2) 0.0436(12) Uani 1 1 d . . . . .
C39 C 0.6796(13) 1.3250(11) 0.4932(9) 0.043(2) Uani 0.609(5) 1 d . U P B 3
H39 H 0.6808 1.3332 0.4529 0.052 Uiso 0.609(5) 1 calc R . P B 3
C40 C 0.7259(12) 1.2211(14) 0.5251(7) 0.047(2) Uani 0.609(5) 1 d . U P B 3
H40 H 0.7407 1.1546 0.5047 0.056 Uiso 0.609(5) 1 calc R . P B 3
C41 C 0.7422(7) 1.2323(8) 0.5800(4) 0.0456(18) Uani 0.609(5) 1 d . U P B 3
H41 H 0.7771 1.1798 0.5971 0.055 Uiso 0.609(5) 1 calc R . P B 3
C42 C 0.7099(6) 1.3187(7) 0.6140(4) 0.0430(17) Uani 0.609(5) 1 d . U P B 3
C43 C 0.6609(6) 1.4007(8) 0.5880(4) 0.0428(18) Uani 0.609(5) 1 d . U P B 3
H43 H 0.6404 1.4602 0.6110 0.051 Uiso 0.609(5) 1 calc R . P B 3
C44 C 0.5168(2) 1.1155(3) 0.30740(18) 0.0232(9) Uani 1 1 d . . . . .
C45 C 0.5638(2) 1.0320(4) 0.34502(19) 0.0244(9) Uani 1 1 d . . . . .
C46 C 0.5942(3) 1.0695(4) 0.3982(2) 0.0318(10) Uani 1 1 d . . . . .
H46 H 0.5831 1.1441 0.4115 0.038 Uiso 1 1 calc R . . . .
C47 C 0.6409(3) 0.9955(4) 0.43117(18) 0.0313(10) Uani 1 1 d . . . . .
H47 H 0.6606 1.0215 0.4667 0.038 Uiso 1 1 calc R . . . .
C48 C 0.6268(2) 0.8466(4) 0.36045(18) 0.0262(9) Uani 1 1 d . . . . .
H48 H 0.6367 0.7712 0.3476 0.031 Uiso 1 1 calc R . . . .
C49 C 0.5802(3) 0.9200(4) 0.32706(18) 0.0284(10) Uani 1 1 d . . . . .
H49 H 0.5595 0.8934 0.2919 0.034 Uiso 1 1 calc R . . . .
C50 C 0.6590(2) 0.8842(4) 0.41287(18) 0.0236(9) Uani 1 1 d . . . . .
N1 N 0.4922(3) 1.0200(3) 0.13531(16) 0.0378(10) Uani 1 1 d . . . . .
N2 N 0.550(2) 0.958(3) 0.0571(19) 0.040(4) Uani 0.614(8) 1 d . U P A 1
N3 N 0.6119(3) 1.4906(3) 0.77155(17) 0.0423(10) Uani 1 1 d . . . . .
N4 N 0.6766(6) 1.3699(11) 0.7158(5) 0.037(2) Uani 0.609(5) 1 d . U P B 3
N5 N 0.5215(2) 1.4378(3) 0.35586(17) 0.0345(9) Uani 1 1 d . . . . .
N6 N 0.5808(3) 1.4855(4) 0.4374(2) 0.0499(12) Uani 1 1 d . . . . .
N7 N 0.6497(2) 0.9870(3) -0.27339(15) 0.0298(8) Uani 1 1 d . . . . .
N8 N 0.7080(2) 1.0998(3) -0.20795(16) 0.0350(9) Uani 1 1 d . . . . .
Ni1 Ni 0.43052(3) 1.13248(4) 0.19172(2) 0.01884(13) Uani 1 1 d . . . . .
Ni2 Ni 0.44221(3) 1.35606(4) 0.30004(2) 0.01951(13) Uani 1 1 d . . . . .
O1 O 1.00125(17) 0.2649(3) 0.65846(13) 0.0306(7) Uani 1 1 d . . . . .
O2 O 0.97639(19) 0.3812(3) 0.73539(14) 0.0351(8) Uani 1 1 d . . . . .
O3 O 0.48945(17) 1.2035(3) 0.33175(13) 0.0307(7) Uani 1 1 d . . . . .
O4 O 0.50963(17) 1.0864(3) 0.25476(13) 0.0304(7) Uani 1 1 d . . . . .
O5 O 0.65021(18) 0.8388(2) 0.62472(13) 0.0282(7) Uani 1 1 d . . . . .
O6 O 0.6942(2) 0.6616(3) 0.64816(14) 0.0426(9) Uani 1 1 d . . . . .
O7 O 0.85861(18) 0.6538(3) 0.36590(13) 0.0284(7) Uani 1 1 d . . . . .
O8 O 0.79280(19) 0.8118(3) 0.33857(13) 0.0393(8) Uani 1 1 d . . . . .
O9 O 0.37011(13) 1.2567(3) 0.24471(14) 0.0218(5) Uani 1 1 d D . . . .
C3 C 0.5784(5) 1.0040(9) 0.1459(4) 0.044(2) Uani 0.614(8) 1 d . . P A 1
H3 H 0.6042 1.0161 0.1813 0.053 Uiso 0.614(8) 1 calc R . P A 1
C3' C 0.4386(7) 0.9288(11) 0.1030(6) 0.039(3) Uani 0.386(8) 1 d . . P A 2
H3' H 0.3879 0.9056 0.1138 0.047 Uiso 0.386(8) 1 calc R . P A 2
C2' C 0.4800(9) 0.8910(11) 0.0572(6) 0.051(4) Uani 0.386(8) 1 d . . P A 2
H2' H 0.4662 0.8299 0.0327 0.061 Uiso 0.386(8) 1 calc R . P A 2
C1' C 0.5446(9) 1.0300(11) 0.1020(7) 0.048(4) Uani 0.386(8) 1 d . . P A 2
H1' H 0.5824 1.0863 0.1108 0.058 Uiso 0.386(8) 1 calc R . P A 2
N2' N 0.556(3) 0.969(5) 0.052(3) 0.037(5) Uani 0.386(8) 1 d . U P A 2
C4' C 0.6068(12) 0.9585(17) 0.0087(8) 0.057(4) Uani 0.386(8) 1 d . U P A 2
H4'A H 0.5996 0.8842 -0.0106 0.069 Uiso 0.386(8) 1 calc R . P A 2
H4'B H 0.6608 0.9627 0.0231 0.069 Uiso 0.386(8) 1 calc R . P A 2
N4' N 0.6455(11) 1.354(2) 0.7093(10) 0.037(2) Uani 0.391(5) 1 d . U P B 4
C42' C 0.6504(9) 1.2812(12) 0.6085(6) 0.045(2) Uani 0.391(5) 1 d . U P B 4
C43' C 0.6171(10) 1.3760(12) 0.5803(6) 0.045(2) Uani 0.391(5) 1 d . U P B 4
H43' H 0.5798 1.4229 0.5987 0.054 Uiso 0.391(5) 1 calc R . P B 4
C18' C 0.5922(10) 1.4137(13) 0.7381(6) 0.044(2) Uani 0.391(5) 1 d . U P B 4
H18' H 0.5386 1.3973 0.7329 0.052 Uiso 0.391(5) 1 calc R . P B 4
C16' C 0.6290(9) 1.2516(11) 0.6703(6) 0.050(2) Uani 0.391(5) 1 d . U P B 4
H16C H 0.5733 1.2313 0.6725 0.060 Uiso 0.391(5) 1 calc R . P B 4
H16D H 0.6597 1.1851 0.6832 0.060 Uiso 0.391(5) 1 calc R . P B 4
C41' C 0.6998(10) 1.2047(14) 0.5779(6) 0.048(2) Uani 0.391(5) 1 d . U P B 4
H41' H 0.7189 1.1364 0.5945 0.058 Uiso 0.391(5) 1 calc R . P B 4
C17' C 0.7176(12) 1.4001(14) 0.7246(7) 0.048(3) Uani 0.391(5) 1 d . U P B 4
H17' H 0.7669 1.3753 0.7114 0.058 Uiso 0.391(5) 1 calc R . P B 4
C19' C 0.7041(11) 1.4897(14) 0.7629(8) 0.049(3) Uani 0.391(5) 1 d . U P B 4
H19' H 0.7413 1.5388 0.7799 0.059 Uiso 0.391(5) 1 calc R . P B 4
C39' C 0.684(2) 1.2979(19) 0.4968(15) 0.044(3) Uani 0.391(5) 1 d . U P B 4
H39' H 0.6760 1.2896 0.4569 0.052 Uiso 0.391(5) 1 calc R . P B 4
C40' C 0.720(2) 1.241(2) 0.5149(11) 0.045(3) Uani 0.391(5) 1 d . U P B 4
H40' H 0.7641 1.2106 0.4953 0.054 Uiso 0.391(5) 1 calc R . P B 4
H9A H 0.347(3) 1.284(5) 0.2152(16) 0.068 Uiso 1 1 d DR . . . .
H9B H 0.338(3) 1.224(5) 0.2664(19) 0.068 Uiso 1 1 d DR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.261(8) . ?
C1 N2 1.30(4) . ?
C2 N2 1.39(4) . ?
C2 C3 1.344(11) . ?
C4 C26 1.495(12) . ?
C4 N2 1.53(4) . ?
C5 C6 1.532(5) . ?
C5 O5 1.258(5) . ?
C5 O6 1.246(5) . ?
C6 C7 1.391(5) . ?
C6 C8 1.405(5) . ?
C7 C32 1.406(5) . ?
C8 C9 1.497(5) . ?
C8 C33 1.395(6) . ?
C9 C10 1.390(6) . ?
C9 C11 1.389(6) . ?
C10 C15 1.387(6) . ?
C11 C14 1.393(6) . ?
C12 C13 1.526(6) . ?
C12 O1 1.252(5) . ?
C12 O2 1.259(5) . ?
C13 C14 1.371(6) . ?
C13 C15 1.385(6) . ?
C16 C42 1.501(12) . ?
C16 N4 1.422(15) . ?
C17 C18 1.344(13) . ?
C17 N4 1.390(16) . ?
C18 N3 1.491(10) . ?
C19 N3 1.206(11) . ?
C19 N4 1.364(16) . ?
C20 N7 1.324(5) . ?
C20 N8 1.342(6) . ?
C21 C22 1.343(7) . ?
C21 N7 1.369(6) . ?
C22 N8 1.382(6) . ?
C23 C24 1.501(7) . ?
C23 N8 1.466(6) . ?
C24 C25 1.380(7) . ?
C24 C29 1.370(8) . ?
C25 C26 1.399(7) . ?
C26 C27 1.370(8) . ?
C26 C4' 1.62(2) . ?
C27 C28 1.376(9) . ?
C28 C29 1.382(9) . ?
C30 C31 1.538(5) . ?
C30 O7 1.252(5) . ?
C30 O8 1.240(5) . ?
C31 C32 1.405(5) . ?
C31 C33 1.391(5) . ?
C32 C50 1.499(5) . ?
C34 N5 1.302(6) . ?
C34 N6 1.336(6) . ?
C35 C36 1.347(8) . ?
C35 N5 1.373(6) . ?
C36 N6 1.364(8) . ?
C37 C38 1.509(8) . ?
C37 N6 1.457(6) . ?
C38 C39 1.307(18) . ?
C38 C43 1.465(10) . ?
C38 C43' 1.327(15) . ?
C38 C39' 1.52(3) . ?
C39 C40 1.60(2) . ?
C40 C41 1.296(18) . ?
C41 C42 1.375(12) . ?
C42 C43 1.387(12) . ?
C44 C45 1.516(6) . ?
C44 O3 1.244(5) . ?
C44 O4 1.259(5) . ?
C45 C46 1.390(6) . ?
C45 C49 1.379(6) . ?
C46 C47 1.385(6) . ?
C47 C50 1.381(6) . ?
C48 C49 1.385(6) . ?
C48 C50 1.388(6) . ?
N1 Ni1 2.104(4) . ?
N1 C3 1.486(8) . ?
N1 C3' 1.570(13) . ?
N1 C1' 1.173(14) . ?
N3 Ni2 2.090(4) 2_685 ?
N3 C18' 1.216(15) . ?
N3 C19' 1.567(18) . ?
N5 Ni2 2.076(4) . ?
N7 Ni1 2.087(4) 2_674 ?
Ni1 N7 2.087(4) 2_675 ?
Ni1 O1 2.055(3) 4_664 ?
Ni1 O4 2.038(3) . ?
Ni1 O5 2.080(3) 2_674 ?
Ni1 O9 2.134(3) . ?
Ni2 N3 2.090(4) 2_684 ?
Ni2 O2 2.042(3) 4_664 ?
Ni2 O3 2.059(3) . ?
Ni2 O7 2.070(3) 3_475 ?
Ni2 O9 2.096(3) . ?
O1 Ni1 2.055(3) 4_645 ?
O2 Ni2 2.042(3) 4_645 ?
O5 Ni1 2.080(3) 2_675 ?
O7 Ni2 2.070(3) 3_575 ?
C3' C2' 1.334(18) . ?
C2' N2' 1.57(6) . ?
C1' N2' 1.35(7) . ?
N2' C4' 1.32(6) . ?
N4' C18' 1.31(3) . ?
N4' C16' 1.50(3) . ?
N4' C17' 1.37(2) . ?
C42' C43' 1.387(19) . ?
C42' C16' 1.501(19) . ?
C42' C41' 1.40(2) . ?
C41' C40' 1.54(3) . ?
C17' C19' 1.37(2) . ?
C39' C40' 0.99(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 116(2) . . ?
C3 C2 N2 104.0(17) . . ?
C26 C4 N2 114.8(15) . . ?
O5 C5 C6 114.9(4) . . ?
O6 C5 C6 118.8(4) . . ?
O6 C5 O5 126.3(4) . . ?
C7 C6 C5 115.2(3) . . ?
C7 C6 C8 118.0(4) . . ?
C8 C6 C5 126.7(3) . . ?
C6 C7 C32 124.7(4) . . ?
C6 C8 C9 126.0(4) . . ?
C33 C8 C6 117.4(3) . . ?
C33 C8 C9 116.6(3) . . ?
C10 C9 C8 122.8(4) . . ?
C10 C9 C11 117.7(4) . . ?
C11 C9 C8 119.5(4) . . ?
C15 C10 C9 120.5(4) . . ?
C9 C11 C14 121.4(4) . . ?
O1 C12 C13 117.0(4) . . ?
O1 C12 O2 127.6(4) . . ?
O2 C12 C13 115.4(4) . . ?
C14 C13 C12 121.0(4) . . ?
C14 C13 C15 118.5(4) . . ?
C15 C13 C12 120.5(4) . . ?
C13 C14 C11 120.6(4) . . ?
C13 C15 C10 121.3(4) . . ?
N4 C16 C42 115.6(8) . . ?
C18 C17 N4 107.4(10) . . ?
C17 C18 N3 106.2(9) . . ?
N3 C19 N4 115.8(10) . . ?
N7 C20 N8 112.3(4) . . ?
C22 C21 N7 110.7(4) . . ?
C21 C22 N8 106.3(4) . . ?
N8 C23 C24 113.9(4) . . ?
C25 C24 C23 121.3(5) . . ?
C29 C24 C23 119.6(5) . . ?
C29 C24 C25 119.1(5) . . ?
C24 C25 C26 121.3(5) . . ?
C25 C26 C4 122.7(5) . . ?
C25 C26 C4' 113.4(7) . . ?
C27 C26 C4 117.8(6) . . ?
C27 C26 C25 118.6(5) . . ?
C27 C26 C4' 124.5(7) . . ?
C26 C27 C28 120.3(6) . . ?
C27 C28 C29 120.6(6) . . ?
C24 C29 C28 120.2(6) . . ?
O7 C30 C31 115.0(3) . . ?
O8 C30 C31 119.1(4) . . ?
O8 C30 O7 125.9(4) . . ?
C32 C31 C30 125.3(3) . . ?
C33 C31 C30 116.3(3) . . ?
C33 C31 C32 118.3(3) . . ?
C7 C32 C31 116.8(3) . . ?
C7 C32 C50 116.3(3) . . ?
C31 C32 C50 126.9(4) . . ?
C31 C33 C8 124.7(4) . . ?
N5 C34 N6 112.3(5) . . ?
C36 C35 N5 109.8(5) . . ?
C35 C36 N6 106.1(5) . . ?
N6 C37 C38 113.5(5) . . ?
C37 C38 C39' 130.3(13) . . ?
C39 C38 C37 121.1(9) . . ?
C39 C38 C43 116.9(10) . . ?
C43 C38 C37 119.4(5) . . ?
C43' C38 C37 111.8(8) . . ?
C43' C38 C39' 114.5(13) . . ?
C38 C39 C40 117.5(16) . . ?
C41 C40 C39 118.2(15) . . ?
C40 C41 C42 122.6(11) . . ?
C41 C42 C16 119.7(8) . . ?
C41 C42 C43 118.9(8) . . ?
C43 C42 C16 121.0(8) . . ?
C42 C43 C38 122.9(7) . . ?
O3 C44 C45 117.0(4) . . ?
O3 C44 O4 127.7(4) . . ?
O4 C44 C45 115.3(4) . . ?
C46 C45 C44 119.7(4) . . ?
C49 C45 C44 121.7(4) . . ?
C49 C45 C46 118.5(4) . . ?
C47 C46 C45 119.9(4) . . ?
C50 C47 C46 121.9(4) . . ?
C49 C48 C50 120.8(4) . . ?
C45 C49 C48 121.1(4) . . ?
C47 C50 C32 119.0(4) . . ?
C47 C50 C48 117.7(4) . . ?
C48 C50 C32 123.1(4) . . ?
C1 N1 Ni1 133.2(4) . . ?
C1 N1 C3 102.0(6) . . ?
C3 N1 Ni1 117.3(4) . . ?
C3' N1 Ni1 114.5(5) . . ?
C1' N1 Ni1 135.4(7) . . ?
C1' N1 C3' 101.1(9) . . ?
C1 N2 C2 109(3) . . ?
C1 N2 C4 126(3) . . ?
C2 N2 C4 120(3) . . ?
C18 N3 Ni2 119.1(5) . 2_685 ?
C19 N3 C18 105.3(7) . . ?
C19 N3 Ni2 131.2(5) . 2_685 ?
C18' N3 Ni2 133.6(8) . 2_685 ?
C18' N3 C19' 100.8(10) . . ?
C19' N3 Ni2 118.6(7) . 2_685 ?
C17 N4 C16 126.2(10) . . ?
C19 N4 C16 127.9(11) . . ?
C19 N4 C17 105.2(10) . . ?
C34 N5 C35 105.0(4) . . ?
C34 N5 Ni2 125.5(3) . . ?
C35 N5 Ni2 128.6(4) . . ?
C34 N6 C36 106.7(4) . . ?
C34 N6 C37 126.5(5) . . ?
C36 N6 C37 126.7(5) . . ?
C20 N7 C21 104.7(4) . . ?
C20 N7 Ni1 126.9(3) . 2_674 ?
C21 N7 Ni1 127.0(3) . 2_674 ?
C20 N8 C22 106.1(4) . . ?
C20 N8 C23 127.6(4) . . ?
C22 N8 C23 126.1(4) . . ?
N1 Ni1 O9 175.81(14) . . ?
N7 Ni1 N1 98.75(15) 2_675 . ?
N7 Ni1 O9 84.97(12) 2_675 . ?
O1 Ni1 N1 87.12(15) 4_664 . ?
O1 Ni1 N7 173.04(13) 4_664 2_675 ?
O1 Ni1 O5 88.56(12) 4_664 2_674 ?
O1 Ni1 O9 89.04(12) 4_664 . ?
O4 Ni1 N1 87.29(14) . . ?
O4 Ni1 N7 88.91(13) . 2_675 ?
O4 Ni1 O1 95.13(12) . 4_664 ?
O4 Ni1 O5 173.95(12) . 2_674 ?
O4 Ni1 O9 94.74(12) . . ?
O5 Ni1 N1 88.10(14) 2_674 . ?
O5 Ni1 N7 87.91(13) 2_674 2_675 ?
O5 Ni1 O9 90.11(11) 2_674 . ?
N3 Ni2 O9 90.95(15) 2_684 . ?
N5 Ni2 N3 95.33(17) . 2_684 ?
N5 Ni2 O9 173.52(14) . . ?
O2 Ni2 N3 86.97(15) 4_664 2_684 ?
O2 Ni2 N5 87.16(14) 4_664 . ?
O2 Ni2 O3 96.72(13) 4_664 . ?
O2 Ni2 O7 174.98(13) 4_664 3_475 ?
O2 Ni2 O9 91.59(12) 4_664 . ?
O3 Ni2 N3 176.28(15) . 2_684 ?
O3 Ni2 N5 85.29(14) . . ?
O3 Ni2 O7 87.66(12) . 3_475 ?
O3 Ni2 O9 88.54(12) . . ?
O7 Ni2 N3 88.66(15) 3_475 2_684 ?
O7 Ni2 N5 90.78(14) 3_475 . ?
O7 Ni2 O9 90.96(11) 3_475 . ?
C12 O1 Ni1 130.9(3) . 4_645 ?
C12 O2 Ni2 134.5(3) . 4_645 ?
C44 O3 Ni2 132.6(3) . . ?
C44 O4 Ni1 132.4(3) . . ?
C5 O5 Ni1 126.5(3) . 2_675 ?
C30 O7 Ni2 126.6(3) . 3_575 ?
Ni2 O9 Ni1 115.61(11) . . ?
C2 C3 N1 108.9(7) . . ?
C2' C3' N1 106.7(10) . . ?
C3' C2' N2' 107(3) . . ?
N1 C1' N2' 127(3) . . ?
C1' N2' C2' 97(4) . . ?
C4' N2' C2' 122(5) . . ?
C4' N2' C1' 141(5) . . ?
N2' C4' C26 108(3) . . ?
C18' N4' C16' 125.8(16) . . ?
C18' N4' C17' 106(2) . . ?
C17' N4' C16' 128(2) . . ?
C43' C42' C16' 121.4(12) . . ?
C43' C42' C41' 120.0(13) . . ?
C41' C42' C16' 118.3(12) . . ?
C38 C43' C42' 117.9(12) . . ?
N3 C18' N4' 120.8(16) . . ?
N4' C16' C42' 109.9(14) . . ?
C42' C41' C40' 115.9(16) . . ?
C19' C17' N4' 108(2) . . ?
C17' C19' N3 104.5(15) . . ?
C40' C39' C38 128(4) . . ?
C39' C40' C41' 116(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.880(13)
2 0.120(13)

####################################################################### 
# 
# 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_1558571
_database_code_depnum_ccdc_archive 'CCDC 1558571'
_audit_update_record             
;
2017-11-27 deposited with the CCDC.
2017-11-28 downloaded from the CCDC.
;
_audit_creation_date             2017-11-25
_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            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H28 N4 Ni O9'
_chemical_formula_sum            'C36 H28 N4 Ni O9'
_chemical_formula_weight         719.33
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.7075(5)
_cell_length_b                   12.7585(5)
_cell_length_c                   13.0320(5)
_cell_angle_alpha                90
_cell_angle_beta                 112.8840(10)
_cell_angle_gamma                90
_cell_volume                     1640.20(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9491
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.14
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.926
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5200
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1078 before and 0.0850 after correction.
The Ratio of minimum to maximum transmission is 0.6974.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21406
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.141
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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         0.898
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                5599
_reflns_number_total             5739
_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.
During the refinement, the command ??omit-3 50?? was used to 
remove the weak reflections above 50 degree. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
 Flack x determined using 2567 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         5739
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.037
_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)+(0.0533P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0887
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 H9B-H9A
 1.38 with sigma of 0.001
 H9B-O9 = H9A-O9 = H5A-O5 = H7-O7
 0.82 with sigma of 0.001
 O2A-C1 \\sim C1-O2B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O2A) = Uanis(O2B)
4. Others
 Sof(O2B)=1-FVAR(1)
 Sof(O2A)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C33(H33A,H33B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C12(H12), C16(H16), C17(H17),
 C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30),
  C31(H31), C35(H35), C36(H36), C37(H37)
;
_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
C1 C -0.8185(4) 0.9415(3) -0.2513(3) 0.0327(8) Uani 1 1 d D . . . .
C2 C -0.6721(4) 0.9240(3) -0.1741(3) 0.0312(8) Uani 1 1 d . . . . .
C3 C -0.6290(4) 0.8268(3) -0.1264(3) 0.0350(9) Uani 1 1 d . . . . .
H3 H -0.6923 0.7741 -0.1348 0.042 Uiso 1 1 calc R . . . .
C4 C -0.5779(4) 1.0037(3) -0.1539(3) 0.0349(9) Uani 1 1 d . . . . .
H4 H -0.6065 1.0704 -0.1821 0.042 Uiso 1 1 calc R . . . .
C5 C -0.4421(4) 0.9855(3) -0.0926(3) 0.0356(9) Uani 1 1 d . . . . .
H5 H -0.3803 1.0401 -0.0795 0.043 Uiso 1 1 calc R . . . .
C6 C -0.4927(4) 0.8069(3) -0.0662(3) 0.0336(9) Uani 1 1 d . . . . .
H6 H -0.4650 0.7406 -0.0365 0.040 Uiso 1 1 calc R . . . .
C7 C -0.3965(4) 0.8862(3) -0.0499(3) 0.0293(8) Uani 1 1 d . . . . .
C8 C -0.2495(4) 0.8633(3) 0.0085(3) 0.0291(8) Uani 1 1 d . . . . .
C9 C -0.2026(3) 0.8067(3) 0.1081(3) 0.0295(8) Uani 1 1 d . . . . .
H9 H -0.2652 0.7833 0.1363 0.035 Uiso 1 1 calc R . . . .
C10 C -0.0667(3) 0.7838(3) 0.1667(3) 0.0260(7) Uani 1 1 d . . . . .
C11 C 0.0302(3) 0.8192(3) 0.1262(3) 0.0273(8) Uani 1 1 d . . . . .
C12 C -0.0163(4) 0.8762(3) 0.0273(3) 0.0300(8) Uani 1 1 d . . . . .
H12 H 0.0465 0.9006 -0.0002 0.036 Uiso 1 1 calc R . . . .
C13 C -0.1523(4) 0.8982(3) -0.0318(3) 0.0296(8) Uani 1 1 d . . . . .
C14 C -0.1869(4) 0.9569(4) -0.1389(3) 0.0365(9) Uani 1 1 d . . . . .
C15 C 0.1780(3) 0.8067(3) 0.1870(3) 0.0290(8) Uani 1 1 d . . . . .
C16 C 0.2576(4) 0.7735(4) 0.1307(3) 0.0353(9) Uani 1 1 d . . . . .
H16 H 0.2165 0.7556 0.0558 0.042 Uiso 1 1 calc R . . . .
C17 C 0.3957(4) 0.7669(4) 0.1841(3) 0.0362(9) Uani 1 1 d . . . . .
H17 H 0.4472 0.7426 0.1456 0.043 Uiso 1 1 calc R . . . .
C18 C 0.4594(4) 0.7960(3) 0.2948(3) 0.0326(8) Uani 1 1 d . . . . .
C19 C 0.3814(4) 0.8303(4) 0.3522(3) 0.0355(9) Uani 1 1 d . . . . .
H19 H 0.4231 0.8506 0.4264 0.043 Uiso 1 1 calc R . . . .
C20 C 0.2421(4) 0.8341(3) 0.2991(3) 0.0346(9) Uani 1 1 d . . . . .
H20 H 0.1902 0.8552 0.3385 0.042 Uiso 1 1 calc R . . . .
C21 C 0.6094(4) 0.7952(3) 0.3533(3) 0.0353(9) Uani 1 1 d . . . . .
C22 C -0.0269(3) 0.7142(3) 0.2671(3) 0.0251(7) Uani 1 1 d . . . . .
C23 C 0.3276(4) 0.6127(4) 0.5148(3) 0.0381(10) Uani 1 1 d . . . . .
H23 H 0.3404 0.5531 0.4790 0.046 Uiso 1 1 calc R . . . .
C24 C 0.2348(5) 0.7355(4) 0.5708(4) 0.0482(11) Uani 1 1 d . . . . .
H24 H 0.1695 0.7773 0.5811 0.058 Uiso 1 1 calc R . . . .
C25 C 0.3695(5) 0.7533(4) 0.6161(4) 0.0534(13) Uani 1 1 d . . . . .
H25 H 0.4134 0.8086 0.6627 0.064 Uiso 1 1 calc R . . . .
C26 C 0.5739(4) 0.6579(5) 0.6142(4) 0.0532(13) Uani 1 1 d . . . . .
H26A H 0.6157 0.7221 0.6031 0.064 Uiso 1 1 calc R . . . .
H26B H 0.5889 0.6040 0.5677 0.064 Uiso 1 1 calc R . . . .
C27 C 0.6405(4) 0.6251(4) 0.7356(3) 0.0361(9) Uani 1 1 d . . . . .
C28 C 0.5668(4) 0.5688(4) 0.7845(4) 0.0443(10) Uani 1 1 d . . . . .
H28 H 0.4766 0.5522 0.7427 0.053 Uiso 1 1 calc R . . . .
C29 C 0.6261(5) 0.5372(4) 0.8947(4) 0.0483(11) Uani 1 1 d . . . . .
H29 H 0.5764 0.4982 0.9259 0.058 Uiso 1 1 calc R . . . .
C30 C 0.7578(4) 0.5633(4) 0.9576(4) 0.0454(11) Uani 1 1 d . . . . .
H30 H 0.7970 0.5440 1.0322 0.054 Uiso 1 1 calc R . . . .
C31 C 0.8314(4) 0.6181(4) 0.9100(3) 0.0410(10) Uani 1 1 d . . . . .
H31 H 0.9209 0.6355 0.9530 0.049 Uiso 1 1 calc R . . . .
C32 C 0.7754(4) 0.6483(3) 0.7992(3) 0.0312(8) Uani 1 1 d . . . . .
C33 C 0.8649(4) 0.7061(3) 0.7517(3) 0.0347(9) Uani 1 1 d . . . . .
H33A H 0.8124 0.7612 0.7024 0.042 Uiso 1 1 calc R . . . .
H33B H 0.9391 0.7389 0.8121 0.042 Uiso 1 1 calc R . . . .
C35 C 0.9102(4) 0.6498(3) 0.5858(3) 0.0351(9) Uani 1 1 d . . . . .
H35 H 0.8608 0.7033 0.5390 0.042 Uiso 1 1 calc R . . . .
C36 C 1.0354(6) 0.5158(4) 0.6481(4) 0.0546(13) Uani 1 1 d . . . . .
H36 H 1.0894 0.4575 0.6523 0.065 Uiso 1 1 calc R . . . .
C37 C 1.0018(6) 0.5520(4) 0.7316(4) 0.0559(14) Uani 1 1 d . . . . .
H37 H 1.0287 0.5242 0.8030 0.067 Uiso 1 1 calc R . . . .
N1 N 0.2090(3) 0.6465(3) 0.5075(3) 0.0342(7) Uani 1 1 d . . . . .
N2 N 0.4287(4) 0.6746(3) 0.5803(3) 0.0420(9) Uani 1 1 d . . . . .
N3 N 0.9202(3) 0.6377(3) 0.6902(3) 0.0329(7) Uani 1 1 d . . . . .
Ni1 Ni 0.02257(4) 0.58113(4) 0.41851(3) 0.02660(14) Uani 1 1 d . . . . .
O1 O -0.8393(3) 1.0201(2) -0.3153(2) 0.0371(6) Uani 1 1 d . . . . .
O2B O -0.911(3) 0.887(2) -0.242(4) 0.045(4) Uani 0.56(6) 1 d D . P A 2
O3 O -0.0696(2) 0.7320(2) 0.3432(2) 0.0266(5) Uani 1 1 d . . . . .
O4 O 0.0456(2) 0.6356(2) 0.2721(2) 0.0311(6) Uani 1 1 d . . . . .
O5 O -0.1075(3) 1.0400(3) -0.1221(3) 0.0518(8) Uani 1 1 d D . . . .
H5A H -0.106(5) 1.064(4) -0.180(2) 0.078 Uiso 1 1 d DR . . . .
O6 O -0.2698(3) 0.9312(3) -0.2274(3) 0.0564(9) Uani 1 1 d . . . . .
O7 O 0.6693(3) 0.7553(4) 0.2907(3) 0.0627(11) Uani 1 1 d D . . . .
H7 H 0.7519(9) 0.755(6) 0.324(5) 0.094 Uiso 1 1 d DR . . . .
O8 O 0.6685(3) 0.8254(3) 0.4467(3) 0.0504(8) Uani 1 1 d . . . . .
O9 O 0.0997(4) 0.4344(3) 0.4285(3) 0.0661(12) Uani 1 1 d D . . . .
H9A H 0.163(4) 0.402(3) 0.474(3) 0.099 Uiso 1 1 d DR . . . .
H9B H 0.057(5) 0.402(3) 0.371(2) 0.099 Uiso 1 1 d DR . . . .
O2A O -0.896(4) 0.867(2) -0.256(4) 0.045(4) Uani 0.44(6) 1 d D . P A 1
N4 N 0.9772(3) 0.5787(4) 0.5562(2) 0.0349(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.514(5) . ?
C1 O1 1.267(5) . ?
C1 O2B 1.254(14) . ?
C1 O2A 1.250(18) . ?
C2 C3 1.383(6) . ?
C2 C4 1.384(6) . ?
C3 H3 0.9300 . ?
C3 C6 1.385(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(5) . ?
C5 H5 0.9300 . ?
C5 C7 1.394(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.399(6) . ?
C7 C8 1.487(5) . ?
C8 C9 1.397(5) . ?
C8 C13 1.409(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.386(5) . ?
C10 C11 1.409(5) . ?
C10 C22 1.499(5) . ?
C11 C12 1.393(5) . ?
C11 C15 1.477(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.385(5) . ?
C13 C14 1.498(5) . ?
C14 O5 1.324(6) . ?
C14 O6 1.195(5) . ?
C15 C16 1.389(5) . ?
C15 C20 1.396(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.371(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.386(6) . ?
C18 C19 1.391(5) . ?
C18 C21 1.486(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.380(5) . ?
C20 H20 0.9300 . ?
C21 O7 1.320(5) . ?
C21 O8 1.197(5) . ?
C22 Ni1 2.499(4) . ?
C22 O3 1.263(4) . ?
C22 O4 1.255(4) . ?
C23 H23 0.9300 . ?
C23 N1 1.310(5) . ?
C23 N2 1.343(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.348(7) . ?
C24 N1 1.366(6) . ?
C25 H25 0.9300 . ?
C25 N2 1.363(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.520(6) . ?
C26 N2 1.458(5) . ?
C27 C28 1.391(6) . ?
C27 C32 1.389(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.385(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.368(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.369(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.385(6) . ?
C32 C33 1.519(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 N3 1.456(5) . ?
C35 H35 0.9300 . ?
C35 N3 1.332(5) . ?
C35 N4 1.305(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.354(7) . ?
C36 N4 1.374(6) . ?
C37 H37 0.9300 . ?
C37 N3 1.373(6) . ?
N1 Ni1 2.055(3) . ?
Ni1 O1 2.053(3) 2_445 ?
Ni1 O3 2.212(3) . ?
Ni1 O4 2.134(3) . ?
Ni1 O9 2.030(3) . ?
Ni1 N4 2.033(3) 1_455 ?
O1 Ni1 2.053(3) 2_455 ?
O5 H5A 0.8200(15) . ?
O7 H7 0.8200(16) . ?
O9 H9A 0.8200(15) . ?
O9 H9B 0.8200(15) . ?
N4 Ni1 2.033(3) 1_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 115.2(3) . . ?
O2B C1 C2 120.4(18) . . ?
O2B C1 O1 124.0(18) . . ?
O2A C1 C2 115(2) . . ?
O2A C1 O1 129(2) . . ?
C3 C2 C1 120.6(4) . . ?
C4 C2 C1 120.5(4) . . ?
C4 C2 C3 118.8(3) . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C6 120.8(4) . . ?
C6 C3 H3 119.6 . . ?
C2 C4 H4 119.6 . . ?
C5 C4 C2 120.9(4) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C7 120.7(4) . . ?
C7 C5 H5 119.7 . . ?
C3 C6 H6 119.9 . . ?
C3 C6 C7 120.3(4) . . ?
C7 C6 H6 119.9 . . ?
C5 C7 C6 118.3(3) . . ?
C5 C7 C8 121.3(3) . . ?
C6 C7 C8 120.4(4) . . ?
C9 C8 C7 120.3(3) . . ?
C9 C8 C13 117.3(3) . . ?
C13 C8 C7 122.4(3) . . ?
C8 C9 H9 118.6 . . ?
C10 C9 C8 122.8(3) . . ?
C10 C9 H9 118.6 . . ?
C9 C10 C11 119.6(3) . . ?
C9 C10 C22 119.1(3) . . ?
C11 C10 C22 121.1(3) . . ?
C10 C11 C15 123.8(3) . . ?
C12 C11 C10 117.6(3) . . ?
C12 C11 C15 118.4(3) . . ?
C11 C12 H12 118.6 . . ?
C13 C12 C11 122.7(3) . . ?
C13 C12 H12 118.6 . . ?
C8 C13 C14 123.7(3) . . ?
C12 C13 C8 119.9(3) . . ?
C12 C13 C14 116.4(3) . . ?
O5 C14 C13 109.7(3) . . ?
O6 C14 C13 125.7(4) . . ?
O6 C14 O5 124.6(4) . . ?
C16 C15 C11 119.9(3) . . ?
C16 C15 C20 118.5(3) . . ?
C20 C15 C11 121.5(3) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.9(4) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.6(4) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C19 119.3(3) . . ?
C17 C18 C21 121.9(3) . . ?
C19 C18 C21 118.8(4) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(4) . . ?
C20 C19 H19 120.0 . . ?
C15 C20 H20 119.6 . . ?
C19 C20 C15 120.7(4) . . ?
C19 C20 H20 119.6 . . ?
O7 C21 C18 112.0(4) . . ?
O8 C21 C18 123.9(4) . . ?
O8 C21 O7 124.1(4) . . ?
C10 C22 Ni1 173.0(3) . . ?
O3 C22 C10 120.8(3) . . ?
O3 C22 Ni1 62.14(19) . . ?
O4 C22 C10 118.6(3) . . ?
O4 C22 Ni1 58.59(18) . . ?
O4 C22 O3 120.6(3) . . ?
N1 C23 H23 124.1 . . ?
N1 C23 N2 111.8(4) . . ?
N2 C23 H23 124.1 . . ?
C25 C24 H24 125.2 . . ?
C25 C24 N1 109.6(4) . . ?
N1 C24 H24 125.2 . . ?
C24 C25 H25 126.7 . . ?
C24 C25 N2 106.6(4) . . ?
N2 C25 H25 126.7 . . ?
H26A C26 H26B 107.9 . . ?
C27 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
N2 C26 H26A 109.3 . . ?
N2 C26 H26B 109.3 . . ?
N2 C26 C27 111.7(3) . . ?
C28 C27 C26 119.9(3) . . ?
C32 C27 C26 121.3(3) . . ?
C32 C27 C28 118.7(4) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.8(4) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.1(4) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.5(4) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 119.2 . . ?
C30 C31 C32 121.5(4) . . ?
C32 C31 H31 119.2 . . ?
C27 C32 C33 122.3(4) . . ?
C31 C32 C27 119.4(4) . . ?
C31 C32 C33 118.3(4) . . ?
C32 C33 H33A 109.0 . . ?
C32 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
N3 C33 C32 112.9(3) . . ?
N3 C33 H33A 109.0 . . ?
N3 C33 H33B 109.0 . . ?
N3 C35 H35 123.7 . . ?
N4 C35 H35 123.7 . . ?
N4 C35 N3 112.7(4) . . ?
C37 C36 H36 125.4 . . ?
C37 C36 N4 109.3(4) . . ?
N4 C36 H36 125.4 . . ?
C36 C37 H37 126.8 . . ?
C36 C37 N3 106.4(4) . . ?
N3 C37 H37 126.8 . . ?
C23 N1 C24 105.5(4) . . ?
C23 N1 Ni1 127.5(3) . . ?
C24 N1 Ni1 127.0(3) . . ?
C23 N2 C25 106.5(4) . . ?
C23 N2 C26 127.4(4) . . ?
C25 N2 C26 126.0(4) . . ?
C35 N3 C33 127.1(4) . . ?
C35 N3 C37 106.3(4) . . ?
C37 N3 C33 126.4(4) . . ?
N1 Ni1 C22 91.78(12) . . ?
N1 Ni1 O3 93.71(12) . . ?
N1 Ni1 O4 87.01(12) . . ?
O1 Ni1 C22 83.40(11) 2_445 . ?
O1 Ni1 N1 174.18(13) 2_445 . ?
O1 Ni1 O3 83.78(11) 2_445 . ?
O1 Ni1 O4 87.18(11) 2_445 . ?
O3 Ni1 C22 30.33(10) . . ?
O4 Ni1 C22 30.14(11) . . ?
O4 Ni1 O3 60.42(9) . . ?
O9 Ni1 C22 129.28(16) . . ?
O9 Ni1 N1 93.24(14) . . ?
O9 Ni1 O1 87.34(13) . 2_445 ?
O9 Ni1 O3 158.67(14) . . ?
O9 Ni1 O4 99.88(16) . . ?
O9 Ni1 N4 99.24(19) . 1_455 ?
N4 Ni1 C22 131.08(15) 1_455 . ?
N4 Ni1 N1 91.20(13) 1_455 . ?
N4 Ni1 O1 94.42(12) 1_455 2_445 ?
N4 Ni1 O3 100.75(14) 1_455 . ?
N4 Ni1 O4 160.87(14) 1_455 . ?
C1 O1 Ni1 127.6(2) . 2_455 ?
C22 O3 Ni1 87.5(2) . . ?
C22 O4 Ni1 91.3(2) . . ?
C14 O5 H5A 113(4) . . ?
C21 O7 H7 111(5) . . ?
Ni1 O9 H9A 136(3) . . ?
Ni1 O9 H9B 110(3) . . ?
H9A O9 H9B 114.6(3) . . ?
C35 N4 C36 105.3(3) . . ?
C35 N4 Ni1 126.7(3) . 1_655 ?
C36 N4 Ni1 126.5(3) . 1_655 ?

_olex2_submission_special_instructions 'No special instructions were received'
