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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_s8_0m
_database_code_depnum_ccdc_archive 'CCDC 1518022'
_audit_update_record             
;
2017-09-14 deposited with the CCDC.
2017-10-16 downloaded from the CCDC.
;
_audit_creation_date             2017-07-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C50 H38 Co N6 O4, C2 H3 N'
_chemical_formula_sum            'C52 H41 Co N7 O4'
_chemical_formula_weight         886.85
_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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.2454(14)
_cell_length_b                   23.167(3)
_cell_length_c                   19.249(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.024(2)
_cell_angle_gamma                90
_cell_volume                     4451.3(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3739
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      21.623
_cell_measurement_theta_min      2.262
_shelx_estimated_absorpt_T_max   0.937
_shelx_estimated_absorpt_T_min   0.898
_exptl_absorpt_coefficient_mu    0.440
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'clear pinkish pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1844
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0762
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26863
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_min         1.397
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5792
_reflns_number_total             10032
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         10032
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      1.011
_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)+(0.0698P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1489
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C24(H24), C25(H25), C26(H26), C30(H30), C37(H37), C38(H38),
 C35(H35), C34(H34), C33(H33), C32(H32), C3(H3A), C4(H4A), C5(H5), C6(H6),
 C11(H11), C18(H18), C19(H19), C13(H13), C14(H14), C15(H15), C16(H16), C39(H39),
  C40(H40), C41(H41), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50)
2.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C9(H9A,H9B,H9C), C51(H51A,H51B,H51C)
2.c Idealised tetrahedral OH refined as rotating group:
 O4(H4), O3(H3)
;
_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
Co1 Co 0.90525(4) 0.29880(2) 0.16241(2) 0.03601(13) Uani 1 1 d . . . . .
O2 O 1.0540(2) 0.35300(8) 0.20825(10) 0.0452(5) Uani 1 1 d . . . . .
O1 O 1.01052(19) 0.23644(8) 0.12356(9) 0.0423(5) Uani 1 1 d . . . . .
O4 O 1.2407(3) 0.33058(13) 0.42220(12) 0.0876(9) Uani 1 1 d . . . . .
H4 H 1.1829 0.3105 0.3970 0.131 Uiso 1 1 calc GR . . . .
O3 O 1.0769(3) 0.25993(10) -0.08073(11) 0.0755(8) Uani 1 1 d . . . . .
H3 H 1.0391 0.2812 -0.0575 0.113 Uiso 1 1 calc GR . . . .
N4 N 0.9648(2) 0.26656(9) 0.27153(11) 0.0394(6) Uani 1 1 d . . . . .
N3 N 1.0559(3) 0.30469(10) 0.31335(12) 0.0434(6) Uani 1 1 d . . . . .
N1 N 0.9920(3) 0.29443(9) 0.02500(11) 0.0418(6) Uani 1 1 d . . . . .
N2 N 0.9208(2) 0.33229(10) 0.05906(11) 0.0400(6) Uani 1 1 d . . . . .
N6 N 0.7649(2) 0.35247(10) 0.20426(11) 0.0401(6) Uani 1 1 d . . . . .
N5 N 0.7159(2) 0.26172(9) 0.11661(11) 0.0381(5) Uani 1 1 d . . . . .
C20 C 1.0930(3) 0.34625(12) 0.27550(14) 0.0398(7) Uani 1 1 d . . . . .
C21 C 1.1882(3) 0.38915(12) 0.31636(15) 0.0424(7) Uani 1 1 d . . . . .
C22 C 1.2587(3) 0.37857(15) 0.38670(16) 0.0543(8) Uani 1 1 d . . . . .
C23 C 1.3520(4) 0.41828(18) 0.42078(19) 0.0702(10) Uani 1 1 d . . . . .
H23 H 1.4022 0.4104 0.4664 0.084 Uiso 1 1 calc R . . . .
C24 C 1.3715(4) 0.46884(17) 0.3886(2) 0.0702(11) Uani 1 1 d . . . . .
H24 H 1.4342 0.4952 0.4125 0.084 Uiso 1 1 calc R . . . .
C25 C 1.2991(4) 0.48118(14) 0.3210(2) 0.0650(10) Uani 1 1 d . . . . .
H25 H 1.3102 0.5163 0.2997 0.078 Uiso 1 1 calc R . . . .
C26 C 1.2100(3) 0.44107(13) 0.28508(18) 0.0539(8) Uani 1 1 d . . . . .
H26 H 1.1634 0.4489 0.2388 0.065 Uiso 1 1 calc R . . . .
C27 C 0.9213(3) 0.22616(13) 0.30617(15) 0.0488(8) Uani 1 1 d . . . . .
C28 C 0.9600(5) 0.22066(18) 0.38626(17) 0.0952(15) Uani 1 1 d . . . . .
H28A H 1.0480 0.2042 0.4002 0.143 Uiso 1 1 calc GR . . . .
H28B H 0.8969 0.1962 0.4021 0.143 Uiso 1 1 calc GR . . . .
H28C H 0.9598 0.2582 0.4075 0.143 Uiso 1 1 calc GR . . . .
C29 C 0.8272(3) 0.18276(12) 0.26678(15) 0.0450(7) Uani 1 1 d . . . . .
C30 C 0.8576(3) 0.15122(12) 0.21267(14) 0.0450(7) Uani 1 1 d . . . . .
H30 H 0.9391 0.1574 0.2002 0.054 Uiso 1 1 calc R . . . .
C31 C 0.7682(3) 0.10944(12) 0.17518(15) 0.0459(8) Uani 1 1 d . . . . .
C36 C 0.6460(3) 0.09976(13) 0.19490(17) 0.0513(8) Uani 1 1 d . . . . .
C37 C 0.6174(4) 0.13237(15) 0.25121(19) 0.0629(9) Uani 1 1 d . . . . .
H37 H 0.5367 0.1265 0.2646 0.076 Uiso 1 1 calc R . . . .
C38 C 0.7049(4) 0.17224(14) 0.28650(17) 0.0575(9) Uani 1 1 d . . . . .
H38 H 0.6840 0.1928 0.3240 0.069 Uiso 1 1 calc R . . . .
C35 C 0.5566(4) 0.05846(16) 0.1559(2) 0.0741(11) Uani 1 1 d . . . . .
H35 H 0.4763 0.0508 0.1689 0.089 Uiso 1 1 calc R . . . .
C34 C 0.5860(5) 0.02996(16) 0.0998(2) 0.0866(14) Uani 1 1 d . . . . .
H34 H 0.5261 0.0031 0.0747 0.104 Uiso 1 1 calc R . . . .
C33 C 0.7045(5) 0.04083(16) 0.0802(2) 0.0776(12) Uani 1 1 d . . . . .
H33 H 0.7228 0.0219 0.0408 0.093 Uiso 1 1 calc R . . . .
C32 C 0.7952(4) 0.07853(13) 0.11692(17) 0.0609(9) Uani 1 1 d . . . . .
H32 H 0.8761 0.0841 0.1036 0.073 Uiso 1 1 calc R . . . .
C1 C 1.0280(3) 0.24655(11) 0.06114(13) 0.0360(6) Uani 1 1 d . . . . .
C2 C 1.0934(3) 0.20256(12) 0.02492(14) 0.0386(6) Uani 1 1 d . . . . .
C3 C 1.1374(3) 0.15134(12) 0.05967(16) 0.0465(7) Uani 1 1 d . . . . .
H3A H 1.1243 0.1451 0.1053 0.056 Uiso 1 1 calc R . . . .
C4 C 1.2004(3) 0.10943(13) 0.02792(18) 0.0569(9) Uani 1 1 d . . . . .
H4A H 1.2293 0.0753 0.0519 0.068 Uiso 1 1 calc R . . . .
C5 C 1.2197(4) 0.11890(15) -0.0394(2) 0.0650(10) Uani 1 1 d . . . . .
H5 H 1.2622 0.0909 -0.0611 0.078 Uiso 1 1 calc R . . . .
C6 C 1.1778(4) 0.16845(15) -0.07485(18) 0.0644(10) Uani 1 1 d . . . . .
H6 H 1.1915 0.1739 -0.1206 0.077 Uiso 1 1 calc R . . . .
C7 C 1.1148(3) 0.21119(13) -0.04387(16) 0.0514(8) Uani 1 1 d . . . . .
C8 C 0.9057(4) 0.38324(13) 0.03368(16) 0.0557(9) Uani 1 1 d . . . . .
C9 C 0.9711(6) 0.40527(17) -0.0234(3) 0.119(2) Uani 1 1 d . . . . .
H9A H 1.0636 0.3939 -0.0128 0.178 Uiso 1 1 calc GR . . . .
H9B H 0.9651 0.4466 -0.0254 0.178 Uiso 1 1 calc GR . . . .
H9C H 0.9265 0.3894 -0.0686 0.178 Uiso 1 1 calc GR . . . .
C10 C 0.8155(4) 0.42275(12) 0.06052(15) 0.0528(9) Uani 1 1 d . . . . .
C11 C 0.6813(4) 0.41108(13) 0.04752(16) 0.0563(9) Uani 1 1 d . . . . .
H11 H 0.6480 0.3781 0.0221 0.068 Uiso 1 1 calc R . . . .
C12 C 0.5929(4) 0.44849(15) 0.07212(17) 0.0664(10) Uani 1 1 d . . . . .
C17 C 0.6467(6) 0.49887(16) 0.11079(19) 0.0763(13) Uani 1 1 d . . . . .
C18 C 0.7825(6) 0.50923(16) 0.1219(2) 0.0838(13) Uani 1 1 d . . . . .
H18 H 0.8180 0.5421 0.1468 0.101 Uiso 1 1 calc R . . . .
C19 C 0.8648(4) 0.47321(14) 0.09778(18) 0.0700(11) Uani 1 1 d . . . . .
H19 H 0.9557 0.4817 0.1058 0.084 Uiso 1 1 calc R . . . .
C13 C 0.4552(5) 0.4371(2) 0.0595(2) 0.0904(13) Uani 1 1 d . . . . .
H13 H 0.4191 0.4049 0.0333 0.108 Uiso 1 1 calc R . . . .
C14 C 0.3737(6) 0.4744(3) 0.0867(3) 0.120(2) Uani 1 1 d . . . . .
H14 H 0.2823 0.4670 0.0787 0.144 Uiso 1 1 calc R . . . .
C15 C 0.4262(8) 0.5226(3) 0.1255(3) 0.128(3) Uani 1 1 d . . . . .
H15 H 0.3698 0.5470 0.1436 0.154 Uiso 1 1 calc R . . . .
C16 C 0.5555(7) 0.5343(2) 0.1372(2) 0.110(2) Uani 1 1 d . . . . .
H16 H 0.5881 0.5668 0.1637 0.132 Uiso 1 1 calc R . . . .
C39 C 0.7885(3) 0.39851(12) 0.24505(14) 0.0488(8) Uani 1 1 d . . . . .
H39 H 0.8755 0.4128 0.2568 0.059 Uiso 1 1 calc R . . . .
C40 C 0.6902(4) 0.42705(14) 0.27160(16) 0.0584(9) Uani 1 1 d . . . . .
H40 H 0.7117 0.4595 0.3004 0.070 Uiso 1 1 calc R . . . .
C41 C 0.5630(4) 0.40672(15) 0.25477(17) 0.0645(10) Uani 1 1 d . . . . .
H41 H 0.4965 0.4247 0.2728 0.077 Uiso 1 1 calc R . . . .
C42 C 0.5318(3) 0.35867(14) 0.21033(17) 0.0548(8) Uani 1 1 d . . . . .
C43 C 0.6373(3) 0.33276(12) 0.18671(14) 0.0418(7) Uani 1 1 d . . . . .
C44 C 0.6107(3) 0.28462(12) 0.13870(14) 0.0420(7) Uani 1 1 d . . . . .
C45 C 0.4798(3) 0.26473(14) 0.11493(17) 0.0549(8) Uani 1 1 d . . . . .
C46 C 0.3752(4) 0.29211(19) 0.1404(2) 0.0847(13) Uani 1 1 d . . . . .
H46 H 0.2876 0.2790 0.1250 0.102 Uiso 1 1 calc R . . . .
C47 C 0.4009(4) 0.33654(19) 0.1863(2) 0.0835(12) Uani 1 1 d . . . . .
H47 H 0.3308 0.3532 0.2026 0.100 Uiso 1 1 calc R . . . .
C48 C 0.4607(3) 0.21795(15) 0.06699(18) 0.0606(9) Uani 1 1 d . . . . .
H48 H 0.3757 0.2023 0.0508 0.073 Uiso 1 1 calc R . . . .
C49 C 0.5663(3) 0.19570(13) 0.04439(16) 0.0527(8) Uani 1 1 d . . . . .
H49 H 0.5541 0.1652 0.0121 0.063 Uiso 1 1 calc R . . . .
C50 C 0.6921(3) 0.21872(12) 0.06980(14) 0.0425(7) Uani 1 1 d . . . . .
H50 H 0.7636 0.2035 0.0534 0.051 Uiso 1 1 calc R . . . .
N7 N 0.2578(9) 0.1120(3) 0.2839(5) 0.245(4) Uani 1 1 d . . . . .
C51 C 0.2989(6) 0.2163(3) 0.2826(4) 0.170(3) Uani 1 1 d . . . . .
H51A H 0.2268 0.2351 0.2499 0.255 Uiso 1 1 calc GR . . . .
H51B H 0.3809 0.2220 0.2673 0.255 Uiso 1 1 calc GR . . . .
H51C H 0.3075 0.2323 0.3294 0.255 Uiso 1 1 calc GR . . . .
C52 C 0.2727(6) 0.1586(3) 0.2843(3) 0.1206(19) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 2.0175(19) . ?
Co1 O1 2.0426(18) . ?
Co1 N4 2.183(2) . ?
Co1 N2 2.174(2) . ?
Co1 N6 2.187(2) . ?
Co1 N5 2.124(2) . ?
O2 C20 1.275(3) . ?
O1 C1 1.276(3) . ?
O4 H4 0.8200 . ?
O4 C22 1.339(4) . ?
O3 H3 0.8200 . ?
O3 C7 1.343(4) . ?
N4 N3 1.400(3) . ?
N4 C27 1.286(3) . ?
N3 C20 1.314(3) . ?
N1 N2 1.395(3) . ?
N1 C1 1.317(3) . ?
N2 C8 1.273(3) . ?
N6 C39 1.314(3) . ?
N6 C43 1.354(4) . ?
N5 C44 1.353(3) . ?
N5 C50 1.328(3) . ?
C20 C21 1.487(4) . ?
C21 C22 1.405(4) . ?
C21 C26 1.386(4) . ?
C22 C23 1.381(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.361(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.375(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.374(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.508(4) . ?
C27 C29 1.478(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.365(4) . ?
C29 C38 1.409(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.414(4) . ?
C31 C36 1.406(4) . ?
C31 C32 1.410(4) . ?
C36 C37 1.405(4) . ?
C36 C35 1.417(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.358(5) . ?
C38 H38 0.9300 . ?
C35 H35 0.9300 . ?
C35 C34 1.356(5) . ?
C34 H34 0.9300 . ?
C34 C33 1.374(6) . ?
C33 H33 0.9300 . ?
C33 C32 1.353(5) . ?
C32 H32 0.9300 . ?
C1 C2 1.478(4) . ?
C2 C3 1.387(4) . ?
C2 C7 1.404(4) . ?
C3 H3A 0.9300 . ?
C3 C4 1.382(4) . ?
C4 H4A 0.9300 . ?
C4 C5 1.373(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.354(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.388(4) . ?
C8 C9 1.500(5) . ?
C8 C10 1.475(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.367(5) . ?
C10 C19 1.405(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.411(5) . ?
C12 C17 1.427(5) . ?
C12 C13 1.401(6) . ?
C17 C18 1.380(6) . ?
C17 C16 1.420(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.341(5) . ?
C19 H19 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.384(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.383(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.321(8) . ?
C16 H16 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.394(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.355(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.396(4) . ?
C42 C43 1.399(4) . ?
C42 C47 1.413(5) . ?
C43 C44 1.435(4) . ?
C44 C45 1.393(4) . ?
C45 C46 1.425(5) . ?
C45 C48 1.408(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.343(5) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C48 C49 1.356(5) . ?
C49 H49 0.9300 . ?
C49 C50 1.379(4) . ?
C50 H50 0.9300 . ?
N7 C52 1.092(7) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C51 C52 1.364(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 O1 101.03(8) . . ?
O2 Co1 N4 76.83(8) . . ?
O2 Co1 N2 88.53(8) . . ?
O2 Co1 N6 88.82(8) . . ?
O2 Co1 N5 164.29(8) . . ?
O1 Co1 N4 93.10(8) . . ?
O1 Co1 N2 76.34(8) . . ?
O1 Co1 N6 169.10(8) . . ?
O1 Co1 N5 94.04(8) . . ?
N4 Co1 N6 84.53(8) . . ?
N2 Co1 N4 160.09(9) . . ?
N2 Co1 N6 108.90(8) . . ?
N5 Co1 N4 107.00(8) . . ?
N5 Co1 N2 90.75(8) . . ?
N5 Co1 N6 76.58(9) . . ?
C20 O2 Co1 113.64(17) . . ?
C1 O1 Co1 114.37(16) . . ?
C22 O4 H4 109.5 . . ?
C7 O3 H3 109.5 . . ?
N3 N4 Co1 110.06(16) . . ?
C27 N4 Co1 133.9(2) . . ?
C27 N4 N3 115.2(2) . . ?
C20 N3 N4 112.5(2) . . ?
C1 N1 N2 113.3(2) . . ?
N1 N2 Co1 111.07(15) . . ?
C8 N2 Co1 130.9(2) . . ?
C8 N2 N1 115.7(2) . . ?
C39 N6 Co1 129.3(2) . . ?
C39 N6 C43 117.4(3) . . ?
C43 N6 Co1 113.22(18) . . ?
C44 N5 Co1 115.40(18) . . ?
C50 N5 Co1 126.5(2) . . ?
C50 N5 C44 118.1(2) . . ?
O2 C20 N3 126.1(3) . . ?
O2 C20 C21 118.2(2) . . ?
N3 C20 C21 115.7(2) . . ?
C22 C21 C20 121.8(3) . . ?
C26 C21 C20 120.1(3) . . ?
C26 C21 C22 118.2(3) . . ?
O4 C22 C21 122.4(3) . . ?
O4 C22 C23 118.1(3) . . ?
C23 C22 C21 119.5(3) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 120.9(3) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.4(3) . . ?
C26 C25 H25 120.3 . . ?
C21 C26 H26 119.3 . . ?
C25 C26 C21 121.5(3) . . ?
C25 C26 H26 119.3 . . ?
N4 C27 C28 123.3(3) . . ?
N4 C27 C29 119.4(2) . . ?
C29 C27 C28 117.2(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C27 121.4(3) . . ?
C30 C29 C38 118.9(3) . . ?
C38 C29 C27 119.7(3) . . ?
C29 C30 H30 119.2 . . ?
C29 C30 C31 121.5(3) . . ?
C31 C30 H30 119.2 . . ?
C36 C31 C30 119.0(3) . . ?
C36 C31 C32 118.7(3) . . ?
C32 C31 C30 122.2(3) . . ?
C31 C36 C35 118.2(3) . . ?
C37 C36 C31 118.4(3) . . ?
C37 C36 C35 123.4(3) . . ?
C36 C37 H37 119.2 . . ?
C38 C37 C36 121.5(3) . . ?
C38 C37 H37 119.2 . . ?
C29 C38 H38 119.7 . . ?
C37 C38 C29 120.6(3) . . ?
C37 C38 H38 119.7 . . ?
C36 C35 H35 119.4 . . ?
C34 C35 C36 121.2(4) . . ?
C34 C35 H35 119.4 . . ?
C35 C34 H34 120.0 . . ?
C35 C34 C33 119.9(4) . . ?
C33 C34 H34 120.0 . . ?
C34 C33 H33 119.3 . . ?
C32 C33 C34 121.3(4) . . ?
C32 C33 H33 119.3 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.6(4) . . ?
C33 C32 H32 119.7 . . ?
O1 C1 N1 124.8(2) . . ?
O1 C1 C2 119.5(2) . . ?
N1 C1 C2 115.7(2) . . ?
C3 C2 C1 119.7(2) . . ?
C3 C2 C7 118.3(3) . . ?
C7 C2 C1 122.0(3) . . ?
C2 C3 H3A 119.3 . . ?
C4 C3 C2 121.4(3) . . ?
C4 C3 H3A 119.3 . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 H4A 120.4 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 120.9(3) . . ?
C7 C6 H6 119.5 . . ?
O3 C7 C2 122.0(3) . . ?
O3 C7 C6 118.7(3) . . ?
C6 C7 C2 119.3(3) . . ?
N2 C8 C9 124.1(3) . . ?
N2 C8 C10 118.2(3) . . ?
C10 C8 C9 117.7(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C8 119.8(3) . . ?
C11 C10 C19 119.3(3) . . ?
C19 C10 C8 120.9(4) . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.8(3) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C17 118.4(4) . . ?
C13 C12 C11 121.6(4) . . ?
C13 C12 C17 120.0(4) . . ?
C18 C17 C12 118.7(4) . . ?
C18 C17 C16 124.5(5) . . ?
C16 C17 C12 116.8(5) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 C17 121.9(4) . . ?
C19 C18 H18 119.0 . . ?
C10 C19 H19 119.6 . . ?
C18 C19 C10 120.8(4) . . ?
C18 C19 H19 119.6 . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 119.1(5) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.0(6) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.7(6) . . ?
C16 C15 H15 119.7 . . ?
C17 C16 H16 118.8 . . ?
C15 C16 C17 122.4(6) . . ?
C15 C16 H16 118.8 . . ?
N6 C39 H39 118.2 . . ?
N6 C39 C40 123.6(3) . . ?
C40 C39 H39 118.2 . . ?
C39 C40 H40 120.6 . . ?
C41 C40 C39 118.9(3) . . ?
C41 C40 H40 120.6 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 119.9(3) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C43 117.0(3) . . ?
C41 C42 C47 124.0(3) . . ?
C43 C42 C47 118.9(3) . . ?
N6 C43 C42 123.2(3) . . ?
N6 C43 C44 117.1(3) . . ?
C42 C43 C44 119.6(3) . . ?
N5 C44 C43 117.2(3) . . ?
N5 C44 C45 122.8(3) . . ?
C45 C44 C43 119.9(3) . . ?
C44 C45 C46 118.8(3) . . ?
C44 C45 C48 116.8(3) . . ?
C48 C45 C46 124.3(3) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 C45 121.1(4) . . ?
C47 C46 H46 119.5 . . ?
C42 C47 H47 119.2 . . ?
C46 C47 C42 121.7(3) . . ?
C46 C47 H47 119.2 . . ?
C45 C48 H48 120.0 . . ?
C49 C48 C45 120.0(3) . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 120.4 . . ?
C48 C49 C50 119.3(3) . . ?
C50 C49 H49 120.4 . . ?
N5 C50 C49 123.0(3) . . ?
N5 C50 H50 118.5 . . ?
C49 C50 H50 118.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
N7 C52 C51 175.8(8) . . ?

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
Co1 O2 C20 N3 7.8(4) . . . . ?
Co1 O2 C20 C21 -171.44(19) . . . . ?
Co1 O1 C1 N1 5.0(4) . . . . ?
Co1 O1 C1 C2 -175.24(18) . . . . ?
Co1 N4 N3 C20 -6.7(3) . . . . ?
Co1 N4 C27 C28 -165.8(3) . . . . ?
Co1 N4 C27 C29 13.5(5) . . . . ?
Co1 N2 C8 C9 153.8(3) . . . . ?
Co1 N2 C8 C10 -27.9(5) . . . . ?
Co1 N6 C39 C40 -176.1(2) . . . . ?
Co1 N6 C43 C42 177.0(2) . . . . ?
Co1 N6 C43 C44 -6.1(3) . . . . ?
Co1 N5 C44 C43 3.4(3) . . . . ?
Co1 N5 C44 C45 -178.9(2) . . . . ?
Co1 N5 C50 C49 177.7(2) . . . . ?
O2 C20 C21 C22 -165.7(3) . . . . ?
O2 C20 C21 C26 13.9(4) . . . . ?
O1 C1 C2 C3 -1.3(4) . . . . ?
O1 C1 C2 C7 179.8(3) . . . . ?
O4 C22 C23 C24 -177.6(3) . . . . ?
N4 N3 C20 O2 -0.2(4) . . . . ?
N4 N3 C20 C21 179.1(2) . . . . ?
N4 C27 C29 C30 54.9(4) . . . . ?
N4 C27 C29 C38 -127.0(3) . . . . ?
N3 N4 C27 C28 2.2(5) . . . . ?
N3 N4 C27 C29 -178.5(3) . . . . ?
N3 C20 C21 C22 15.0(4) . . . . ?
N3 C20 C21 C26 -165.4(3) . . . . ?
N1 N2 C8 C9 -6.8(5) . . . . ?
N1 N2 C8 C10 171.4(3) . . . . ?
N1 C1 C2 C3 178.5(3) . . . . ?
N1 C1 C2 C7 -0.5(4) . . . . ?
N2 N1 C1 O1 -5.3(4) . . . . ?
N2 N1 C1 C2 174.9(2) . . . . ?
N2 C8 C10 C11 -65.5(4) . . . . ?
N2 C8 C10 C19 116.2(3) . . . . ?
N6 C39 C40 C41 -0.1(5) . . . . ?
N6 C43 C44 N5 2.0(4) . . . . ?
N6 C43 C44 C45 -175.8(3) . . . . ?
N5 C44 C45 C46 -179.1(3) . . . . ?
N5 C44 C45 C48 1.3(5) . . . . ?
C20 C21 C22 O4 -2.8(5) . . . . ?
C20 C21 C22 C23 176.1(3) . . . . ?
C20 C21 C26 C25 -178.9(3) . . . . ?
C21 C22 C23 C24 3.5(5) . . . . ?
C22 C21 C26 C25 0.8(5) . . . . ?
C22 C23 C24 C25 -0.5(6) . . . . ?
C23 C24 C25 C26 -2.3(5) . . . . ?
C24 C25 C26 C21 2.1(5) . . . . ?
C26 C21 C22 O4 177.6(3) . . . . ?
C26 C21 C22 C23 -3.5(5) . . . . ?
C27 N4 N3 C20 -177.6(3) . . . . ?
C27 C29 C30 C31 179.6(3) . . . . ?
C27 C29 C38 C37 -179.7(3) . . . . ?
C28 C27 C29 C30 -125.8(3) . . . . ?
C28 C27 C29 C38 52.3(4) . . . . ?
C29 C30 C31 C36 -0.9(4) . . . . ?
C29 C30 C31 C32 176.8(3) . . . . ?
C30 C29 C38 C37 -1.5(5) . . . . ?
C30 C31 C36 C37 0.2(4) . . . . ?
C30 C31 C36 C35 178.9(3) . . . . ?
C30 C31 C32 C33 -176.9(3) . . . . ?
C31 C36 C37 C38 -0.3(5) . . . . ?
C31 C36 C35 C34 -1.6(5) . . . . ?
C36 C31 C32 C33 0.8(5) . . . . ?
C36 C37 C38 C29 1.0(5) . . . . ?
C36 C35 C34 C33 0.2(6) . . . . ?
C37 C36 C35 C34 176.9(3) . . . . ?
C38 C29 C30 C31 1.5(4) . . . . ?
C35 C36 C37 C38 -178.9(3) . . . . ?
C35 C34 C33 C32 1.8(6) . . . . ?
C34 C33 C32 C31 -2.3(6) . . . . ?
C32 C31 C36 C37 -177.5(3) . . . . ?
C32 C31 C36 C35 1.1(4) . . . . ?
C1 N1 N2 Co1 2.8(3) . . . . ?
C1 N1 N2 C8 167.2(3) . . . . ?
C1 C2 C3 C4 -179.3(3) . . . . ?
C1 C2 C7 O3 -0.1(5) . . . . ?
C1 C2 C7 C6 179.4(3) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C3 C2 C7 O3 -179.1(3) . . . . ?
C3 C2 C7 C6 0.5(5) . . . . ?
C3 C4 C5 C6 -0.1(5) . . . . ?
C4 C5 C6 C7 0.3(6) . . . . ?
C5 C6 C7 O3 179.0(3) . . . . ?
C5 C6 C7 C2 -0.5(5) . . . . ?
C7 C2 C3 C4 -0.2(4) . . . . ?
C8 C10 C11 C12 -179.4(3) . . . . ?
C8 C10 C19 C18 179.7(3) . . . . ?
C9 C8 C10 C11 112.9(4) . . . . ?
C9 C8 C10 C19 -65.4(5) . . . . ?
C10 C11 C12 C17 0.1(5) . . . . ?
C10 C11 C12 C13 -179.7(3) . . . . ?
C11 C10 C19 C18 1.4(5) . . . . ?
C11 C12 C17 C18 0.7(5) . . . . ?
C11 C12 C17 C16 -177.5(3) . . . . ?
C11 C12 C13 C14 178.1(3) . . . . ?
C12 C17 C18 C19 -0.4(6) . . . . ?
C12 C17 C16 C15 -1.7(6) . . . . ?
C12 C13 C14 C15 0.3(7) . . . . ?
C17 C12 C13 C14 -1.7(6) . . . . ?
C17 C18 C19 C10 -0.6(6) . . . . ?
C18 C17 C16 C15 -179.7(5) . . . . ?
C19 C10 C11 C12 -1.1(4) . . . . ?
C13 C12 C17 C18 -179.5(3) . . . . ?
C13 C12 C17 C16 2.4(5) . . . . ?
C13 C14 C15 C16 0.4(8) . . . . ?
C14 C15 C16 C17 0.3(8) . . . . ?
C16 C17 C18 C19 177.6(4) . . . . ?
C39 N6 C43 C42 -0.6(4) . . . . ?
C39 N6 C43 C44 176.3(2) . . . . ?
C39 C40 C41 C42 -1.3(5) . . . . ?
C40 C41 C42 C43 1.7(5) . . . . ?
C40 C41 C42 C47 -175.9(3) . . . . ?
C41 C42 C43 N6 -0.8(4) . . . . ?
C41 C42 C43 C44 -177.6(3) . . . . ?
C41 C42 C47 C46 176.3(4) . . . . ?
C42 C43 C44 N5 179.0(3) . . . . ?
C42 C43 C44 C45 1.2(4) . . . . ?
C43 N6 C39 C40 1.0(4) . . . . ?
C43 C42 C47 C46 -1.3(6) . . . . ?
C43 C44 C45 C46 -1.4(5) . . . . ?
C43 C44 C45 C48 179.0(3) . . . . ?
C44 N5 C50 C49 -1.7(4) . . . . ?
C44 C45 C46 C47 0.3(6) . . . . ?
C44 C45 C48 C49 -2.1(5) . . . . ?
C45 C46 C47 C42 1.0(7) . . . . ?
C45 C48 C49 C50 1.1(5) . . . . ?
C46 C45 C48 C49 178.3(4) . . . . ?
C47 C42 C43 N6 176.9(3) . . . . ?
C47 C42 C43 C44 0.1(5) . . . . ?
C48 C45 C46 C47 179.9(4) . . . . ?
C48 C49 C50 N5 0.9(5) . . . . ?
C50 N5 C44 C43 -177.2(2) . . . . ?
C50 N5 C44 C45 0.5(4) . . . . ?

_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_s9_0m
_database_code_depnum_ccdc_archive 'CCDC 1518027'
_audit_update_record             
;
2016-11-19 deposited with the CCDC.
2017-10-16 downloaded from the CCDC.
;
_audit_creation_date             2016-11-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C50 H38 N6 Ni O4, C2 H3 N'
_chemical_formula_sum            'C52 H41 N7 Ni O4'
_chemical_formula_weight         886.63
_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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.252(5)
_cell_length_b                   23.344(11)
_cell_length_c                   19.134(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.243(6)
_cell_angle_gamma                90.00
_cell_volume                     4457(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2636
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      19.546
_cell_measurement_theta_min      2.187
_exptl_absorpt_coefficient_mu    0.490
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2009'
_exptl_crystal_colour            'clear bluish blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1848
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1567
_diffrn_reflns_av_unetI/netI     0.1388
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30614
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.40
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEXII DUO CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4012
_reflns_number_total             7842
_reflns_threshold_expression     >2sigma(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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.068
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         7842
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1882
_refine_ls_R_factor_gt           0.1038
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1795P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2644
_refine_ls_wR_factor_ref         0.3059
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Rigid bond restraints
 C13, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C31, C38
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C36, C37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4A), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25), C30(H30),
  C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39),
 C40(H40), C41(H41), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50)
3.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C28(H28A,H28B,H28C), C51(H51A,H51B,H51C)
3.c Idealised tetrahedral OH refined as rotating group:
 O3(H3), O4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ni1 Ni 0.59636(9) 0.20061(4) 0.33860(5) 0.0402(3) Uani 1 d . . . .
O1 O 0.4884(5) 0.2623(2) 0.3749(3) 0.0486(13) Uani 1 d . . . .
O2 O 0.4438(5) 0.1487(2) 0.2952(3) 0.0523(13) Uani 1 d . . . .
O3 O 0.4224(8) 0.2379(3) 0.5802(3) 0.083(2) Uani 1 d . . . .
H3 H 0.4291 0.2123 0.5519 0.125 Uiso 1 calc . . GR .
O4 O 0.2623(8) 0.1689(3) 0.0776(3) 0.099(2) Uani 1 d . . . .
H4 H 0.3208 0.1888 0.1027 0.148 Uiso 1 calc . . GR .
N1 N 0.5084(6) 0.2046(3) 0.4742(3) 0.0465(15) Uani 1 d . . . .
N2 N 0.5820(5) 0.1674(3) 0.4401(3) 0.0416(14) Uani 1 d . . . .
N3 N 0.4475(6) 0.1949(3) 0.1884(3) 0.0490(15) Uani 1 d . . . .
N4 N 0.5384(6) 0.2330(3) 0.2307(3) 0.0455(15) Uani 1 d . . . .
N5 N 0.7311(6) 0.1472(3) 0.2983(3) 0.0443(15) Uani 1 d . . . .
N6 N 0.7798(5) 0.2397(2) 0.3814(3) 0.0411(14) Uani 1 d . . . .
C1 C 0.4707(6) 0.2524(3) 0.4375(4) 0.0389(17) Uani 1 d . . . .
C2 C 0.4052(7) 0.2955(3) 0.4741(4) 0.0424(17) Uani 1 d . . . .
C3 C 0.3871(8) 0.2872(4) 0.5437(5) 0.058(2) Uani 1 d . . . .
C4 C 0.3235(10) 0.3296(4) 0.5739(5) 0.074(3) Uani 1 d . . . .
H4A H 0.3091 0.3235 0.6196 0.088 Uiso 1 calc . . R .
C5 C 0.2810(9) 0.3797(4) 0.5404(5) 0.069(3) Uani 1 d . . . .
H5 H 0.2394 0.4072 0.5630 0.083 Uiso 1 calc . . R .
C6 C 0.3004(8) 0.3893(4) 0.4719(5) 0.063(2) Uani 1 d . . . .
H6 H 0.2719 0.4232 0.4476 0.076 Uiso 1 calc . . R .
C7 C 0.3636(7) 0.3467(3) 0.4403(4) 0.0509(19) Uani 1 d . . . .
H7 H 0.3782 0.3531 0.3948 0.061 Uiso 1 calc . . R .
C8 C 0.5973(8) 0.1163(4) 0.4654(4) 0.055(2) Uani 1 d . . . .
C9 C 0.5308(13) 0.0951(4) 0.5228(6) 0.107(4) Uani 1 d . . . .
H9A H 0.5764 0.1103 0.5685 0.161 Uiso 1 calc . . GR .
H9B H 0.5345 0.0540 0.5245 0.161 Uiso 1 calc . . GR .
H9C H 0.4389 0.1073 0.5122 0.161 Uiso 1 calc . . GR .
C10 C 0.6870(10) 0.0770(3) 0.4398(4) 0.057(2) Uani 1 d . . . .
C11 C 0.6360(11) 0.0265(4) 0.4032(5) 0.071(3) Uani 1 d . . . .
H11 H 0.5451 0.0183 0.3955 0.085 Uiso 1 calc . . R .
C12 C 0.7178(13) -0.0100(4) 0.3792(5) 0.083(3) Uani 1 d . . . .
H12 H 0.6820 -0.0431 0.3552 0.099 Uiso 1 calc . . R .
C13 C 0.8560(14) 0.0006(4) 0.3894(5) 0.079(3) Uani 1 d . . . U
C14 C 0.9120(11) 0.0518(4) 0.4278(4) 0.071(3) Uani 1 d . . . .
C15 C 0.8204(9) 0.0890(4) 0.4526(4) 0.059(2) Uani 1 d . . . .
H15 H 0.8529 0.1220 0.4779 0.070 Uiso 1 calc . . R .
C16 C 0.9458(19) -0.0348(6) 0.3642(6) 0.119(5) Uani 1 d . . . U
H16 H 0.9143 -0.0682 0.3396 0.142 Uiso 1 calc . . R .
C17 C 1.078(2) -0.0212(8) 0.3751(7) 0.142(8) Uani 1 d . . . .
H17 H 1.1342 -0.0453 0.3567 0.170 Uiso 1 calc . . R .
C18 C 1.1319(14) 0.0274(7) 0.4127(7) 0.131(6) Uani 1 d . . . .
H18 H 1.2226 0.0358 0.4196 0.157 Uiso 1 calc . . R .
C19 C 1.0470(12) 0.0635(5) 0.4398(5) 0.093(3) Uani 1 d . . . .
H19 H 1.0819 0.0956 0.4663 0.112 Uiso 1 calc . . R .
C20 C 0.4059(7) 0.1545(3) 0.2259(4) 0.0465(18) Uani 1 d . . . .
C21 C 0.3114(7) 0.1116(3) 0.1854(4) 0.0484(19) Uani 1 d . . . .
C22 C 0.2880(8) 0.0611(3) 0.2168(5) 0.060(2) Uani 1 d . . . .
H22 H 0.3333 0.0533 0.2637 0.072 Uiso 1 calc . . R .
C23 C 0.1983(9) 0.0215(4) 0.1797(5) 0.069(2) Uani 1 d . . . .
H23 H 0.1858 -0.0130 0.2015 0.082 Uiso 1 calc . . R .
C24 C 0.1279(9) 0.0323(5) 0.1116(6) 0.080(3) Uani 1 d . . . .
H24 H 0.0654 0.0059 0.0879 0.096 Uiso 1 calc . . R .
C25 C 0.1493(9) 0.0823(5) 0.0781(5) 0.078(3) Uani 1 d . . . .
H25 H 0.1015 0.0897 0.0315 0.094 Uiso 1 calc . . R .
C26 C 0.2430(8) 0.1220(4) 0.1141(4) 0.061(2) Uani 1 d . . . .
C27 C 0.5797(9) 0.2732(4) 0.1964(4) 0.056(2) Uani 1 d . . . .
C28 C 0.5394(12) 0.2796(5) 0.1154(5) 0.100(4) Uani 1 d . . . .
H28A H 0.5143 0.2429 0.0939 0.150 Uiso 1 calc . . GR .
H28B H 0.6135 0.2946 0.0983 0.150 Uiso 1 calc . . GR .
H28C H 0.4648 0.3054 0.1029 0.150 Uiso 1 calc . . GR .
C29 C 0.6731(9) 0.3177(3) 0.2356(4) 0.054(2) Uani 1 d . . . .
C30 C 0.6404(9) 0.3497(3) 0.2892(4) 0.056(2) Uani 1 d . . . .
H30 H 0.5596 0.3436 0.3023 0.068 Uiso 1 calc . . R .
C31 C 0.7312(10) 0.3925(3) 0.3245(4) 0.061(2) Uani 1 d . . . U
C32 C 0.8534(10) 0.4005(4) 0.3048(5) 0.065(2) Uani 1 d . . . .
C33 C 0.8852(9) 0.3683(4) 0.2500(5) 0.074(3) Uani 1 d . . . .
H33 H 0.9664 0.3740 0.2372 0.089 Uiso 1 calc . . R .
C34 C 0.7952(10) 0.3275(4) 0.2144(5) 0.073(3) Uani 1 d . . . .
H34 H 0.8150 0.3067 0.1767 0.088 Uiso 1 calc . . R .
C35 C 0.9470(12) 0.4427(4) 0.3428(7) 0.094(3) Uani 1 d . . . .
H35 H 1.0261 0.4500 0.3284 0.113 Uiso 1 calc . . R .
C36 C 0.9197(14) 0.4713(5) 0.3991(7) 0.105(4) Uani 1 d . . . U
H36 H 0.9814 0.4971 0.4249 0.126 Uiso 1 calc . . R .
C37 C 0.8005(14) 0.4620(4) 0.4177(6) 0.096(4) Uani 1 d . . . U
H37 H 0.7826 0.4828 0.4559 0.116 Uiso 1 calc . . R .
C38 C 0.7046(11) 0.4233(4) 0.3831(5) 0.078(3) Uani 1 d . . . U
H38 H 0.6253 0.4178 0.3980 0.093 Uiso 1 calc . . R .
C39 C 0.7071(8) 0.1006(3) 0.2584(4) 0.0505(19) Uani 1 d . . . .
H39 H 0.6208 0.0855 0.2490 0.061 Uiso 1 calc . . R .
C40 C 0.8023(9) 0.0725(4) 0.2297(4) 0.064(2) Uani 1 d . . . .
H40 H 0.7800 0.0404 0.2005 0.077 Uiso 1 calc . . R .
C41 C 0.9281(10) 0.0935(4) 0.2456(5) 0.070(3) Uani 1 d . . . .
H41 H 0.9937 0.0755 0.2270 0.084 Uiso 1 calc . . R .
C42 C 0.9627(8) 0.1423(4) 0.2899(4) 0.058(2) Uani 1 d . . . .
C43 C 0.8574(7) 0.1677(3) 0.3138(4) 0.0469(19) Uani 1 d . . . .
C44 C 0.8875(7) 0.2161(3) 0.3624(4) 0.0465(19) Uani 1 d . . . .
C45 C 1.0160(7) 0.2362(4) 0.3841(5) 0.057(2) Uani 1 d . . . .
C46 C 1.1208(9) 0.2096(5) 0.3590(6) 0.086(3) Uani 1 d . . . .
H46 H 1.2082 0.2230 0.3740 0.103 Uiso 1 calc . . R .
C47 C 1.0937(9) 0.1650(5) 0.3136(6) 0.082(3) Uani 1 d . . . .
H47 H 1.1634 0.1485 0.2970 0.098 Uiso 1 calc . . R .
C48 C 1.0361(8) 0.2835(4) 0.4330(5) 0.064(2) Uani 1 d . . . .
H48 H 1.1214 0.2987 0.4498 0.077 Uiso 1 calc . . R .
C49 C 0.9304(8) 0.3060(3) 0.4547(4) 0.055(2) Uani 1 d . . . .
H49 H 0.9427 0.3367 0.4865 0.066 Uiso 1 calc . . R .
C50 C 0.8022(8) 0.2828(3) 0.4290(4) 0.0470(19) Uani 1 d . . . .
H50 H 0.7306 0.2977 0.4455 0.056 Uiso 1 calc . . R .
N7 N 0.243(2) 0.3877(7) 0.2162(12) 0.246(10) Uani 1 d . . . .
C51 C 0.2019(14) 0.2838(6) 0.2177(10) 0.156(7) Uani 1 d . . . .
H51A H 0.1958 0.2680 0.1707 0.234 Uiso 1 calc . . GR .
H51B H 0.1186 0.2780 0.2316 0.234 Uiso 1 calc . . GR .
H51C H 0.2727 0.2651 0.2515 0.234 Uiso 1 calc . . GR .
C52 C 0.2283(13) 0.3412(8) 0.2168(9) 0.121(5) Uani 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
Ni1 O1 2.033(5) . ?
Ni1 O2 2.003(5) . ?
Ni1 N2 2.127(6) . ?
Ni1 N4 2.150(6) . ?
Ni1 N5 2.132(6) . ?
Ni1 N6 2.082(6) . ?
O1 C1 1.274(8) . ?
O2 C20 1.300(8) . ?
O3 H3 0.8200 . ?
O3 C3 1.352(10) . ?
O4 H4 0.8200 . ?
O4 C26 1.339(10) . ?
N1 N2 1.406(8) . ?
N1 C1 1.326(9) . ?
N2 C8 1.282(9) . ?
N3 N4 1.402(8) . ?
N3 C20 1.314(9) . ?
N4 C27 1.273(9) . ?
N5 C39 1.319(9) . ?
N5 C43 1.348(9) . ?
N6 C44 1.357(9) . ?
N6 C50 1.341(9) . ?
C1 C2 1.472(9) . ?
C2 C3 1.401(11) . ?
C2 C7 1.379(10) . ?
C3 C4 1.383(12) . ?
C4 H4A 0.9300 . ?
C4 C5 1.356(12) . ?
C5 H5 0.9300 . ?
C5 C6 1.388(12) . ?
C6 H6 0.9300 . ?
C6 C7 1.397(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.504(12) . ?
C8 C10 1.461(11) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.409(11) . ?
C10 C15 1.362(12) . ?
C11 H11 0.9300 . ?
C11 C12 1.349(13) . ?
C12 H12 0.9300 . ?
C12 C13 1.408(14) . ?
C13 C14 1.451(14) . ?
C13 C16 1.402(16) . ?
C14 C15 1.437(12) . ?
C14 C19 1.377(14) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.36(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.39(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.393(15) . ?
C19 H19 0.9300 . ?
C20 C21 1.482(10) . ?
C21 C22 1.369(11) . ?
C21 C26 1.405(11) . ?
C22 H22 0.9300 . ?
C22 C23 1.380(11) . ?
C23 H23 0.9300 . ?
C23 C24 1.360(13) . ?
C24 H24 0.9300 . ?
C24 C25 1.373(13) . ?
C25 H25 0.9300 . ?
C25 C26 1.397(12) . ?
C27 C28 1.516(11) . ?
C27 C29 1.493(11) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.371(11) . ?
C29 C34 1.420(12) . ?
C30 H30 0.9300 . ?
C30 C31 1.426(11) . ?
C31 C32 1.402(12) . ?
C31 C38 1.410(12) . ?
C32 C33 1.388(13) . ?
C32 C35 1.448(13) . ?
C33 H33 0.9300 . ?
C33 C34 1.391(12) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.350(15) . ?
C36 H36 0.9300 . ?
C36 C37 1.367(16) . ?
C37 H37 0.9300 . ?
C37 C38 1.387(13) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.390(11) . ?
C40 H40 0.9300 . ?
C40 C41 1.348(12) . ?
C41 H41 0.9300 . ?
C41 C42 1.416(12) . ?
C42 C43 1.397(10) . ?
C42 C47 1.418(12) . ?
C43 C44 1.451(10) . ?
C44 C45 1.370(10) . ?
C45 C46 1.416(12) . ?
C45 C48 1.432(12) . ?
C46 H46 0.9300 . ?
C46 C47 1.344(13) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C48 C49 1.351(11) . ?
C49 H49 0.9300 . ?
C49 C50 1.403(10) . ?
C50 H50 0.9300 . ?
N7 C52 1.096(18) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C51 C52 1.369(17) . ?

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 Ni1 N2 77.9(2) . . ?
O1 Ni1 N4 91.5(2) . . ?
O1 Ni1 N5 170.5(2) . . ?
O1 Ni1 N6 93.9(2) . . ?
O2 Ni1 O1 97.8(2) . . ?
O2 Ni1 N2 87.0(2) . . ?
O2 Ni1 N4 78.3(2) . . ?
O2 Ni1 N5 90.3(2) . . ?
O2 Ni1 N6 167.9(2) . . ?
N2 Ni1 N4 160.5(2) . . ?
N2 Ni1 N5 107.7(2) . . ?
N5 Ni1 N4 85.3(2) . . ?
N6 Ni1 N2 92.6(2) . . ?
N6 Ni1 N4 104.5(2) . . ?
N6 Ni1 N5 78.3(2) . . ?
C1 O1 Ni1 113.5(4) . . ?
C20 O2 Ni1 112.4(5) . . ?
C3 O3 H3 109.5 . . ?
C26 O4 H4 109.5 . . ?
C1 N1 N2 113.4(6) . . ?
N1 N2 Ni1 110.8(4) . . ?
C8 N2 Ni1 131.0(5) . . ?
C8 N2 N1 115.6(6) . . ?
C20 N3 N4 113.3(6) . . ?
N3 N4 Ni1 109.4(4) . . ?
C27 N4 Ni1 134.7(5) . . ?
C27 N4 N3 115.2(6) . . ?
C39 N5 Ni1 129.8(5) . . ?
C39 N5 C43 117.5(7) . . ?
C43 N5 Ni1 112.5(5) . . ?
C44 N6 Ni1 115.7(5) . . ?
C50 N6 Ni1 126.5(5) . . ?
C50 N6 C44 117.6(6) . . ?
O1 C1 N1 124.3(6) . . ?
O1 C1 C2 120.1(6) . . ?
N1 C1 C2 115.6(6) . . ?
C3 C2 C1 122.2(7) . . ?
C7 C2 C1 119.7(7) . . ?
C7 C2 C3 118.1(7) . . ?
O3 C3 C2 122.0(7) . . ?
O3 C3 C4 119.4(8) . . ?
C4 C3 C2 118.5(8) . . ?
C3 C4 H4A 118.3 . . ?
C5 C4 C3 123.4(9) . . ?
C5 C4 H4A 118.3 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 119.1(8) . . ?
C6 C5 H5 120.5 . . ?
C5 C6 H6 120.8 . . ?
C5 C6 C7 118.3(8) . . ?
C7 C6 H6 120.8 . . ?
C2 C7 C6 122.6(8) . . ?
C2 C7 H7 118.7 . . ?
C6 C7 H7 118.7 . . ?
N2 C8 C9 123.1(8) . . ?
N2 C8 C10 119.3(7) . . ?
C10 C8 C9 117.6(8) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C8 120.1(9) . . ?
C15 C10 C8 119.6(8) . . ?
C15 C10 C11 120.3(9) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.7(10) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.7(10) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 C14 119.0(9) . . ?
C16 C13 C12 124.5(12) . . ?
C16 C13 C14 116.4(13) . . ?
C15 C14 C13 116.9(10) . . ?
C19 C14 C13 120.8(10) . . ?
C19 C14 C15 122.3(10) . . ?
C10 C15 C14 121.5(9) . . ?
C10 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C13 C16 H16 119.3 . . ?
C17 C16 C13 121.3(15) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 H17 118.9 . . ?
C16 C17 C18 122.2(14) . . ?
C18 C17 H17 118.9 . . ?
C17 C18 H18 120.7 . . ?
C17 C18 C19 118.6(15) . . ?
C19 C18 H18 120.7 . . ?
C14 C19 C18 120.5(13) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
O2 C20 N3 125.0(7) . . ?
O2 C20 C21 118.0(7) . . ?
N3 C20 C21 117.0(6) . . ?
C22 C21 C20 120.7(7) . . ?
C22 C21 C26 118.4(7) . . ?
C26 C21 C20 120.9(7) . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.0(8) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.8(9) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(9) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.8(9) . . ?
C26 C25 H25 120.1 . . ?
O4 C26 C21 123.1(7) . . ?
O4 C26 C25 116.9(8) . . ?
C25 C26 C21 119.9(8) . . ?
N4 C27 C28 123.7(8) . . ?
N4 C27 C29 120.3(7) . . ?
C29 C27 C28 116.0(7) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C27 121.1(8) . . ?
C30 C29 C34 120.5(8) . . ?
C34 C29 C27 118.3(8) . . ?
C29 C30 H30 120.3 . . ?
C29 C30 C31 119.4(8) . . ?
C31 C30 H30 120.3 . . ?
C32 C31 C30 119.5(8) . . ?
C32 C31 C38 119.6(9) . . ?
C38 C31 C30 120.7(9) . . ?
C31 C32 C35 119.1(10) . . ?
C33 C32 C31 120.6(8) . . ?
C33 C32 C35 120.3(10) . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.8(9) . . ?
C34 C33 H33 120.1 . . ?
C29 C34 H34 120.0 . . ?
C33 C34 C29 120.0(9) . . ?
C33 C34 H34 120.0 . . ?
C32 C35 H35 119.9 . . ?
C36 C35 C32 120.1(12) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 120.3 . . ?
C35 C36 C37 119.4(12) . . ?
C37 C36 H36 120.3 . . ?
C36 C37 H37 118.1 . . ?
C36 C37 C38 123.9(12) . . ?
C38 C37 H37 118.1 . . ?
C31 C38 H38 121.1 . . ?
C37 C38 C31 117.8(11) . . ?
C37 C38 H38 121.1 . . ?
N5 C39 H39 117.9 . . ?
N5 C39 C40 124.3(8) . . ?
C40 C39 H39 117.9 . . ?
C39 C40 H40 121.3 . . ?
C41 C40 C39 117.4(8) . . ?
C41 C40 H40 121.3 . . ?
C40 C41 H41 119.2 . . ?
C40 C41 C42 121.6(8) . . ?
C42 C41 H41 119.2 . . ?
C41 C42 C47 125.6(8) . . ?
C43 C42 C41 115.5(8) . . ?
C43 C42 C47 118.9(8) . . ?
N5 C43 C42 123.6(7) . . ?
N5 C43 C44 118.0(7) . . ?
C42 C43 C44 118.2(7) . . ?
N6 C44 C43 115.0(6) . . ?
N6 C44 C45 124.4(7) . . ?
C45 C44 C43 120.6(7) . . ?
C44 C45 C46 119.9(8) . . ?
C44 C45 C48 116.6(7) . . ?
C46 C45 C48 123.5(8) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 C45 119.9(9) . . ?
C47 C46 H46 120.1 . . ?
C42 C47 H47 118.8 . . ?
C46 C47 C42 122.5(8) . . ?
C46 C47 H47 118.8 . . ?
C45 C48 H48 120.2 . . ?
C49 C48 C45 119.6(7) . . ?
C49 C48 H48 120.2 . . ?
C48 C49 H49 120.1 . . ?
C48 C49 C50 119.7(8) . . ?
C50 C49 H49 120.1 . . ?
N6 C50 C49 121.9(7) . . ?
N6 C50 H50 119.1 . . ?
C49 C50 H50 119.1 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
N7 C52 C51 176.6(19) . . ?

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
Ni1 O1 C1 N1 -5.2(8) . . . . ?
Ni1 O1 C1 C2 174.4(5) . . . . ?
Ni1 O2 C20 N3 -9.2(9) . . . . ?
Ni1 O2 C20 C21 169.0(5) . . . . ?
Ni1 N2 C8 C9 -153.7(8) . . . . ?
Ni1 N2 C8 C10 28.6(11) . . . . ?
Ni1 N4 C27 C28 166.9(7) . . . . ?
Ni1 N4 C27 C29 -13.3(13) . . . . ?
Ni1 N5 C39 C40 173.5(6) . . . . ?
Ni1 N5 C43 C42 -176.3(6) . . . . ?
Ni1 N5 C43 C44 8.5(8) . . . . ?
Ni1 N6 C44 C43 1.0(8) . . . . ?
Ni1 N6 C44 C45 178.9(6) . . . . ?
Ni1 N6 C50 C49 179.8(5) . . . . ?
O1 Ni1 O2 C20 100.3(5) . . . . ?
O1 Ni1 N2 N1 0.4(4) . . . . ?
O1 Ni1 N2 C8 160.6(7) . . . . ?
O1 Ni1 N4 N3 -108.3(4) . . . . ?
O1 Ni1 N4 C27 82.5(8) . . . . ?
O1 Ni1 N5 C39 -146.5(11) . . . . ?
O1 Ni1 N5 C43 29.4(15) . . . . ?
O1 Ni1 N6 C44 -171.9(5) . . . . ?
O1 Ni1 N6 C50 12.8(6) . . . . ?
O1 C1 C2 C3 -178.1(7) . . . . ?
O1 C1 C2 C7 -0.2(10) . . . . ?
O2 Ni1 O1 C1 87.4(5) . . . . ?
O2 Ni1 N2 N1 -98.3(4) . . . . ?
O2 Ni1 N2 C8 61.9(7) . . . . ?
O2 Ni1 N4 N3 -10.6(4) . . . . ?
O2 Ni1 N4 C27 -179.8(8) . . . . ?
O2 Ni1 N5 C39 2.3(6) . . . . ?
O2 Ni1 N5 C43 178.2(5) . . . . ?
O2 Ni1 N6 C44 22.5(13) . . . . ?
O2 Ni1 N6 C50 -152.8(9) . . . . ?
O2 C20 C21 C22 -14.2(11) . . . . ?
O2 C20 C21 C26 165.4(7) . . . . ?
O3 C3 C4 C5 -177.9(9) . . . . ?
N1 N2 C8 C9 5.8(12) . . . . ?
N1 N2 C8 C10 -171.9(7) . . . . ?
N1 C1 C2 C3 1.6(10) . . . . ?
N1 C1 C2 C7 179.4(6) . . . . ?
N2 Ni1 O1 C1 2.3(4) . . . . ?
N2 Ni1 O2 C20 177.6(5) . . . . ?
N2 Ni1 N4 N3 -52.0(9) . . . . ?
N2 Ni1 N4 C27 138.7(8) . . . . ?
N2 Ni1 N5 C39 89.2(6) . . . . ?
N2 Ni1 N5 C43 -94.9(5) . . . . ?
N2 Ni1 N6 C44 110.1(5) . . . . ?
N2 Ni1 N6 C50 -65.2(6) . . . . ?
N2 N1 C1 O1 5.6(9) . . . . ?
N2 N1 C1 C2 -174.0(5) . . . . ?
N2 C8 C10 C11 -117.2(9) . . . . ?
N2 C8 C10 C15 63.9(10) . . . . ?
N3 N4 C27 C28 -1.9(12) . . . . ?
N3 N4 C27 C29 177.9(7) . . . . ?
N3 C20 C21 C22 164.2(7) . . . . ?
N3 C20 C21 C26 -16.2(11) . . . . ?
N4 Ni1 O1 C1 165.8(5) . . . . ?
N4 Ni1 O2 C20 10.3(5) . . . . ?
N4 Ni1 N2 N1 -57.8(9) . . . . ?
N4 Ni1 N2 C8 102.4(9) . . . . ?
N4 Ni1 N5 C39 -76.0(6) . . . . ?
N4 Ni1 N5 C43 100.0(5) . . . . ?
N4 Ni1 N6 C44 -79.3(5) . . . . ?
N4 Ni1 N6 C50 105.4(6) . . . . ?
N4 N3 C20 O2 -0.6(11) . . . . ?
N4 N3 C20 C21 -178.9(6) . . . . ?
N4 C27 C29 C30 -56.2(11) . . . . ?
N4 C27 C29 C34 126.1(9) . . . . ?
N5 Ni1 O1 C1 -124.2(12) . . . . ?
N5 Ni1 O2 C20 -74.8(5) . . . . ?
N5 Ni1 N2 N1 172.4(4) . . . . ?
N5 Ni1 N2 C8 -27.4(7) . . . . ?
N5 Ni1 N4 N3 80.7(5) . . . . ?
N5 Ni1 N4 C27 -88.5(8) . . . . ?
N5 Ni1 N6 C44 2.6(5) . . . . ?
N5 Ni1 N6 C50 -172.7(6) . . . . ?
N5 C39 C40 C41 2.2(12) . . . . ?
N5 C43 C44 N6 -6.6(10) . . . . ?
N5 C43 C44 C45 175.4(7) . . . . ?
N6 Ni1 O1 C1 -89.5(5) . . . . ?
N6 Ni1 O2 C20 -94.2(11) . . . . ?
N6 Ni1 N2 N1 93.9(4) . . . . ?
N6 Ni1 N2 C8 -106.0(7) . . . . ?
N6 Ni1 N4 N3 157.3(4) . . . . ?
N6 Ni1 N4 C27 -12.0(8) . . . . ?
N6 Ni1 N5 C39 178.2(6) . . . . ?
N6 Ni1 N5 C43 -5.9(5) . . . . ?
N6 C44 C45 C46 -177.8(8) . . . . ?
N6 C44 C45 C48 3.3(12) . . . . ?
C1 N1 N2 Ni1 -2.9(7) . . . . ?
C1 N1 N2 C8 -166.4(6) . . . . ?
C1 C2 C3 O3 -3.5(12) . . . . ?
C1 C2 C3 C4 -179.4(7) . . . . ?
C1 C2 C7 C6 179.7(7) . . . . ?
C2 C3 C4 C5 -1.9(14) . . . . ?
C3 C2 C7 C6 -2.3(11) . . . . ?
C3 C4 C5 C6 0.7(15) . . . . ?
C4 C5 C6 C7 -0.2(13) . . . . ?
C5 C6 C7 C2 1.1(12) . . . . ?
C7 C2 C3 O3 178.6(8) . . . . ?
C7 C2 C3 C4 2.7(12) . . . . ?
C8 C10 C11 C12 179.8(8) . . . . ?
C8 C10 C15 C14 -179.4(7) . . . . ?
C9 C8 C10 C11 65.0(11) . . . . ?
C9 C8 C10 C15 -114.0(10) . . . . ?
C10 C11 C12 C13 -0.2(14) . . . . ?
C11 C10 C15 C14 1.6(12) . . . . ?
C11 C12 C13 C14 1.1(13) . . . . ?
C11 C12 C13 C16 -178.3(9) . . . . ?
C12 C13 C14 C15 -0.6(12) . . . . ?
C12 C13 C14 C19 179.1(8) . . . . ?
C12 C13 C16 C17 178.9(11) . . . . ?
C13 C14 C15 C10 -0.7(11) . . . . ?
C13 C14 C19 C18 2.6(14) . . . . ?
C13 C16 C17 C18 1(2) . . . . ?
C14 C13 C16 C17 -0.5(16) . . . . ?
C15 C10 C11 C12 -1.2(12) . . . . ?
C15 C14 C19 C18 -177.6(9) . . . . ?
C16 C13 C14 C15 178.8(8) . . . . ?
C16 C13 C14 C19 -1.5(13) . . . . ?
C16 C17 C18 C19 0(2) . . . . ?
C17 C18 C19 C14 -1.8(18) . . . . ?
C19 C14 C15 C10 179.5(8) . . . . ?
C20 N3 N4 Ni1 9.2(7) . . . . ?
C20 N3 N4 C27 -179.2(7) . . . . ?
C20 C21 C22 C23 178.8(7) . . . . ?
C20 C21 C26 O4 3.0(13) . . . . ?
C20 C21 C26 C25 -176.7(8) . . . . ?
C21 C22 C23 C24 -1.9(14) . . . . ?
C22 C21 C26 O4 -177.5(8) . . . . ?
C22 C21 C26 C25 2.8(13) . . . . ?
C22 C23 C24 C25 2.3(15) . . . . ?
C23 C24 C25 C26 -0.2(15) . . . . ?
C24 C25 C26 O4 177.9(9) . . . . ?
C24 C25 C26 C21 -2.4(14) . . . . ?
C26 C21 C22 C23 -0.7(12) . . . . ?
C27 C29 C30 C31 -178.8(7) . . . . ?
C27 C29 C34 C33 -179.6(8) . . . . ?
C28 C27 C29 C30 123.6(9) . . . . ?
C28 C27 C29 C34 -54.1(12) . . . . ?
C29 C30 C31 C32 -1.0(12) . . . . ?
C29 C30 C31 C38 -175.5(8) . . . . ?
C30 C29 C34 C33 2.7(13) . . . . ?
C30 C31 C32 C33 1.7(12) . . . . ?
C30 C31 C32 C35 -177.8(8) . . . . ?
C30 C31 C38 C37 176.4(8) . . . . ?
C31 C32 C33 C34 -0.2(13) . . . . ?
C31 C32 C35 C36 3.8(14) . . . . ?
C32 C31 C38 C37 1.9(13) . . . . ?
C32 C33 C34 C29 -2.0(13) . . . . ?
C32 C35 C36 C37 -2.9(17) . . . . ?
C33 C32 C35 C36 -175.7(10) . . . . ?
C34 C29 C30 C31 -1.2(12) . . . . ?
C35 C32 C33 C34 179.3(8) . . . . ?
C35 C36 C37 C38 1.6(19) . . . . ?
C36 C37 C38 C31 -1.1(16) . . . . ?
C38 C31 C32 C33 176.2(8) . . . . ?
C38 C31 C32 C35 -3.3(12) . . . . ?
C39 N5 C43 C42 0.2(11) . . . . ?
C39 N5 C43 C44 -175.0(6) . . . . ?
C39 C40 C41 C42 0.0(13) . . . . ?
C40 C41 C42 C43 -1.8(13) . . . . ?
C40 C41 C42 C47 175.4(9) . . . . ?
C41 C42 C43 N5 1.8(12) . . . . ?
C41 C42 C43 C44 177.0(7) . . . . ?
C41 C42 C47 C46 -176.1(10) . . . . ?
C42 C43 C44 N6 178.0(7) . . . . ?
C42 C43 C44 C45 0.0(11) . . . . ?
C43 N5 C39 C40 -2.2(11) . . . . ?
C43 C42 C47 C46 1.1(15) . . . . ?
C43 C44 C45 C46 0.0(12) . . . . ?
C43 C44 C45 C48 -178.9(7) . . . . ?
C44 N6 C50 C49 4.6(10) . . . . ?
C44 C45 C46 C47 0.5(15) . . . . ?
C44 C45 C48 C49 -0.5(12) . . . . ?
C45 C46 C47 C42 -1.1(17) . . . . ?
C45 C48 C49 C50 0.0(12) . . . . ?
C46 C45 C48 C49 -179.4(9) . . . . ?
C47 C42 C43 N5 -175.7(8) . . . . ?
C47 C42 C43 C44 -0.5(12) . . . . ?
C48 C45 C46 C47 179.3(10) . . . . ?
C48 C49 C50 N6 -2.1(11) . . . . ?
C50 N6 C44 C43 176.7(6) . . . . ?
C50 N6 C44 C45 -5.3(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
