# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_rnbia_1
_database_code_depnum_ccdc_archive 'CCDC 1569445'
_audit_update_record             
;
2017-08-17 deposited with the CCDC.
2018-02-07 downloaded from the CCDC.
;
_audit_creation_date             2017-04-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H39 N6 Ni O2, Cl O4'
_chemical_formula_sum            'C34 H39 Cl N6 Ni O6'
_chemical_formula_weight         721.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C34 H39 Cl N6 Ni O6'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.5304(4)
_cell_length_b                   10.1589(4)
_cell_length_c                   19.4742(7)
_cell_angle_alpha                76.449(3)
_cell_angle_beta                 88.375(3)
_cell_angle_gamma                76.193(3)
_cell_volume                     1779.24(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7117
_cell_measurement_temperature    293
_cell_measurement_theta_max      73.0400
_cell_measurement_theta_min      4.5980
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.905
_exptl_absorpt_correction_T_max  0.690
_exptl_absorpt_correction_T_min  0.505
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             756
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 3 2 0.2479
0 -1 12 0.1126
4 -3 -5 0.2952
0 1 -12 0.1163
-6 -2 2 0.2144
-1 -6 -6 0.1423
6 2 -2 0.2482
5 5 3 0.2192
0 6 7 0.1449
-1 -6 -1 0.1563
0 6 1 0.1834
3 6 -2 0.1984
-5 -1 -6 0.2133
-6 -2 -2 0.2084
5 2 -5 0.2353

_exptl_crystal_size_max          0.569
_exptl_crystal_size_mid          0.333
_exptl_crystal_size_min          0.23
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.5593 3.1547 2.3915 0.3142 -0.1171 0.9421
-0.1910 -0.5705 11.9846 -0.8826 0.3077 0.3553
4.4511 -2.9129 -5.1576 -0.0940 0.0400 -0.9948
0.2041 0.5614 -11.9907 0.8817 -0.3073 -0.3580
-6.0072 -2.1907 1.9903 0.2310 0.6713 0.7043
-0.8369 -6.2697 -6.4758 0.2729 0.7650 -0.5834
5.9949 2.4448 -1.6934 -0.2410 -0.6990 -0.6733
5.0005 5.0005 2.9872 -0.3968 -0.8971 -0.1906
0.0024 5.9985 6.9869 -0.2565 -0.6718 0.6912
-1.0000 -5.9986 -0.9844 -0.1032 0.8392 -0.3683
0.0001 5.9982 0.9845 0.1811 -0.7822 0.5039
2.9988 5.9991 -2.0171 0.1661 -1.0085 0.0034
-5.0019 -1.0019 -5.9990 0.7850 0.3082 0.4121
-6.0002 -2.0017 -1.9946 0.5289 0.5723 0.5938
4.9977 2.0010 -5.0079 0.0597 -0.6440 -0.6766

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12699
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.219
_diffrn_reflns_theta_min         4.611
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.1600
_diffrn_detector_type            Titan
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      5.00  92.00   1.00    1.00    --   43.29-126.00-150.00   87
  2  ω     69.00  95.00   1.00    1.00    --   43.29-126.00 -30.00   26
  3  ω    109.00 134.00   1.00    1.18    --  102.90 -77.00 -30.00   25
  4  ω     86.00 122.00   1.00    1.18    --  102.90-126.00-150.00   36
  5  ω     58.00  89.00   1.00    1.18    --  102.90 -95.00-120.00   31
  6  ω     31.00  99.00   1.00    1.18    --  102.90 -95.00 -60.00   68
  7  ω     32.00  64.00   1.00    1.18    --  102.90 -77.00 -30.00   32
  8  ω     30.00 104.00   1.00    1.18    --  102.90 -95.00  30.00   74
  9  ω     59.00 109.00   1.00    1.18    --  102.90 -95.00 120.00   50
 10  ω     45.00 128.00   1.00    1.18    --  102.90 -45.00 120.00   83
 11  ω     64.00 152.00   1.00    1.18    --  102.90  15.00  30.00   88
 12  ω     81.00 155.00   1.00    1.18    --  102.90  77.00  90.00   74
 13  ω     76.00 158.00   1.00    1.18    --  102.90  61.00  60.00   82
 14  ω    103.00 149.00   1.00    1.18    --  102.90 126.00 -90.00   46
 15  ω    127.00 156.00   1.00    1.18    --  102.90  45.00-150.00   29
 16  ω     90.00 117.00   1.00    1.18    --  102.90  45.00-150.00   27
 17  ω   -108.00 -21.00   1.00    1.00    --  -43.29 -38.00 -90.00   87
 18  ω   -121.00 -11.00   1.00    1.00    --  -43.29 -19.00   0.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Titan'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0779798000
_diffrn_orient_matrix_UB_12      0.0421646000
_diffrn_orient_matrix_UB_13      -0.0728842000
_diffrn_orient_matrix_UB_21      -0.0569840000
_diffrn_orient_matrix_UB_22      -0.1334259000
_diffrn_orient_matrix_UB_23      0.0184137000
_diffrn_orient_matrix_UB_31      -0.1356606000
_diffrn_orient_matrix_UB_32      0.0788864000
_diffrn_orient_matrix_UB_33      0.0312421000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5153
_reflns_number_total             6839
_reflns_odcompleteness_completeness 99.21
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6839
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0674
_refine_ls_restrained_S_all      1.041
_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)+(0.1206P)²+1.0998P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1907
_refine_ls_wR_factor_ref         0.2156
_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
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C17(H17),
 C18(H18), C19(H19), C20(H20), C29(H29)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C15(H15A,H15B,H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C34(H34A,H34B,H34C)
;
_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
Ni1 Ni 0.48792(6) 0.68351(6) 0.75157(3) 0.0475(2) Uani 1 1 d . . . . .
O1 O 0.6424(3) 0.6004(2) 0.69233(12) 0.0543(6) Uani 1 1 d . . . . .
O2 O 0.3801(3) 0.8110(3) 0.66462(12) 0.0565(6) Uani 1 1 d . . . . .
N1 N 0.5988(3) 0.5408(3) 0.84273(16) 0.0604(7) Uani 1 1 d . . . . .
N2 N 0.5689(3) 0.8434(3) 0.77370(14) 0.0520(7) Uani 1 1 d . . . . .
N3 N 0.5460(4) 1.0136(3) 0.83020(17) 0.0588(7) Uani 1 1 d . . . . .
N4 N 0.3325(3) 0.7693(3) 0.81517(14) 0.0508(6) Uani 1 1 d . . . . .
N5 N 0.3375(3) 0.5594(3) 0.76019(15) 0.0542(7) Uani 1 1 d . . . . .
N6 N 0.1282(3) 0.5163(3) 0.80101(16) 0.0552(7) Uani 1 1 d . . . . .
C1 C 0.6855(4) 0.9008(4) 0.75882(18) 0.0540(8) Uani 1 1 d . . . . .
C2 C 0.8035(4) 0.8679(4) 0.7164(2) 0.0636(9) Uani 1 1 d . . . . .
H2 H 0.8120 0.7972 0.6925 0.076 Uiso 1 1 calc R . . . .
C3 C 0.9059(5) 0.9437(5) 0.7115(3) 0.0769(12) Uani 1 1 d . . . . .
H3 H 0.9862 0.9235 0.6841 0.092 Uiso 1 1 calc R . . . .
C4 C 0.8922(6) 1.0508(5) 0.7467(3) 0.0835(13) Uani 1 1 d . . . . .
H4 H 0.9638 1.1003 0.7421 0.100 Uiso 1 1 calc R . . . .
C5 C 0.7759(5) 1.0854(5) 0.7881(3) 0.0783(12) Uani 1 1 d . . . . .
H5 H 0.7673 1.1573 0.8112 0.094 Uiso 1 1 calc R . . . .
C6 C 0.6723(5) 1.0081(4) 0.7939(2) 0.0606(9) Uani 1 1 d . . . . .
C7 C 0.4929(5) 1.1107(5) 0.8752(3) 0.0811(13) Uani 1 1 d . . . . .
H7A H 0.4000 1.1683 0.8575 0.122 Uiso 1 1 calc GR . . . .
H7B H 0.5595 1.1683 0.8750 0.122 Uiso 1 1 calc GR . . . .
H7C H 0.4845 1.0592 0.9225 0.122 Uiso 1 1 calc GR . . . .
C8 C 0.4882(4) 0.9127(3) 0.81601(18) 0.0533(8) Uani 1 1 d . . . . .
C9 C 0.3521(4) 0.8753(4) 0.84061(18) 0.0537(8) Uani 1 1 d . . . . .
C10 C 0.2482(5) 0.9351(4) 0.8833(2) 0.0662(10) Uani 1 1 d . . . . .
H10 H 0.2598 1.0094 0.9010 0.079 Uiso 1 1 calc R . . . .
C11 C 0.1284(5) 0.8822(5) 0.8986(2) 0.0736(11) Uani 1 1 d . . . . .
H11 H 0.0587 0.9207 0.9274 0.088 Uiso 1 1 calc R . . . .
C12 C 0.1097(4) 0.7728(4) 0.8722(2) 0.0650(10) Uani 1 1 d . . . . .
H12 H 0.0278 0.7379 0.8822 0.078 Uiso 1 1 calc R . . . .
C13 C 0.2158(4) 0.7164(4) 0.83032(18) 0.0513(8) Uani 1 1 d . . . . .
C14 C 0.2236(4) 0.5985(4) 0.79716(18) 0.0515(8) Uani 1 1 d . . . . .
C15 C -0.0102(4) 0.5245(5) 0.8360(3) 0.0753(12) Uani 1 1 d . . . . .
H15A H 0.0065 0.4967 0.8863 0.113 Uiso 1 1 calc GR . . . .
H15B H -0.0603 0.4637 0.8215 0.113 Uiso 1 1 calc GR . . . .
H15C H -0.0676 0.6186 0.8233 0.113 Uiso 1 1 calc GR . . . .
C16 C 0.1891(4) 0.4156(4) 0.76487(19) 0.0566(8) Uani 1 1 d . . . . .
C17 C 0.1441(5) 0.3017(5) 0.7538(3) 0.0746(11) Uani 1 1 d . . . . .
H17 H 0.0581 0.2816 0.7717 0.090 Uiso 1 1 calc R . . . .
C18 C 0.2325(5) 0.2204(5) 0.7153(3) 0.0789(12) Uani 1 1 d . . . . .
H18 H 0.2060 0.1429 0.7072 0.095 Uiso 1 1 calc R . . . .
C19 C 0.3625(5) 0.2507(5) 0.6876(2) 0.0738(11) Uani 1 1 d . . . . .
H19 H 0.4191 0.1937 0.6612 0.089 Uiso 1 1 calc R . . . .
C20 C 0.4065(5) 0.3619(4) 0.6989(2) 0.0669(10) Uani 1 1 d . . . . .
H20 H 0.4925 0.3816 0.6808 0.080 Uiso 1 1 calc R . . . .
C21 C 0.3184(4) 0.4455(4) 0.73849(18) 0.0526(8) Uani 1 1 d . . . . .
C22 C 0.6376(5) 0.4714(5) 0.8954(2) 0.0755(11) Uani 1 1 d . . . . .
C23 C 0.6894(9) 0.3796(7) 0.9642(3) 0.141(3) Uani 1 1 d . . . . .
H23A H 0.7896 0.3348 0.9617 0.212 Uiso 1 1 calc GR . . . .
H23B H 0.6342 0.3103 0.9768 0.212 Uiso 1 1 calc GR . . . .
H23C H 0.6784 0.4336 0.9993 0.212 Uiso 1 1 calc GR . . . .
C24 C 0.3286(6) 0.9090(7) 0.4720(2) 0.1013(18) Uani 1 1 d . . . . .
H24A H 0.4098 0.9508 0.4664 0.152 Uiso 1 1 calc GR . . . .
H24B H 0.2495 0.9692 0.4420 0.152 Uiso 1 1 calc GR . . . .
H24C H 0.3550 0.8207 0.4593 0.152 Uiso 1 1 calc GR . . . .
C25 C 0.2836(4) 0.8871(4) 0.5483(2) 0.0616(9) Uani 1 1 d . . . . .
C26 C 0.1643(5) 0.8062(6) 0.5590(3) 0.0968(17) Uani 1 1 d . . . . .
H26A H 0.1994 0.7183 0.5466 0.145 Uiso 1 1 calc GR . . . .
H26B H 0.0815 0.8594 0.5295 0.145 Uiso 1 1 calc GR . . . .
H26C H 0.1375 0.7904 0.6076 0.145 Uiso 1 1 calc GR . . . .
C27 C 0.2247(5) 1.0289(4) 0.5659(3) 0.0834(14) Uani 1 1 d . . . . .
H27A H 0.1912 1.0153 0.6134 0.125 Uiso 1 1 calc GR . . . .
H27B H 0.1460 1.0822 0.5338 0.125 Uiso 1 1 calc GR . . . .
H27C H 0.3001 1.0782 0.5617 0.125 Uiso 1 1 calc GR . . . .
C28 C 0.4041(4) 0.7997(3) 0.60274(17) 0.0475(7) Uani 1 1 d . . . . .
C29 C 0.5256(4) 0.7118(4) 0.58180(18) 0.0559(8) Uani 1 1 d . . . . .
H29 H 0.5320 0.7142 0.5338 0.067 Uiso 1 1 calc R . . . .
C30 C 0.6371(3) 0.6215(3) 0.62537(17) 0.0459(7) Uani 1 1 d . . . . .
C31 C 0.7697(4) 0.5368(4) 0.5942(2) 0.0571(9) Uani 1 1 d . . . . .
C32 C 0.9008(5) 0.5894(6) 0.6094(3) 0.0942(16) Uani 1 1 d . . . . .
H32A H 0.8892 0.6845 0.5837 0.141 Uiso 1 1 calc GR . . . .
H32B H 0.9869 0.5329 0.5948 0.141 Uiso 1 1 calc GR . . . .
H32C H 0.9086 0.5837 0.6591 0.141 Uiso 1 1 calc GR . . . .
C33 C 0.7559(6) 0.5529(6) 0.5148(3) 0.0990(17) Uani 1 1 d . . . . .
H33A H 0.6736 0.5212 0.5044 0.148 Uiso 1 1 calc GR . . . .
H33B H 0.8417 0.4985 0.4988 0.148 Uiso 1 1 calc GR . . . .
H33C H 0.7438 0.6493 0.4911 0.148 Uiso 1 1 calc GR . . . .
C34 C 0.7931(6) 0.3845(5) 0.6313(3) 0.0962(17) Uani 1 1 d . . . . .
H34A H 0.7931 0.3751 0.6815 0.144 Uiso 1 1 calc GR . . . .
H34B H 0.8843 0.3335 0.6183 0.144 Uiso 1 1 calc GR . . . .
H34C H 0.7168 0.3481 0.6177 0.144 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.2451(2) 1.26526(18) 1.00153(8) 0.1126(6) Uani 1 1 d . . . . .
O3 O 0.1820(10) 1.3235(10) 1.0503(5) 0.278(5) Uani 1 1 d . . . . .
O4 O 0.1946(12) 1.1722(13) 0.9875(7) 0.342(8) Uani 1 1 d . . . . .
O5 O 0.3969(9) 1.2083(11) 1.0222(5) 0.257(5) Uani 1 1 d . . . . .
O6 O 0.2798(11) 1.3495(11) 0.9432(4) 0.270(5) 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
Ni1 O1 1.994(2) . ?
Ni1 O2 2.009(2) . ?
Ni1 N1 2.130(3) . ?
Ni1 N2 2.089(3) . ?
Ni1 N4 2.068(3) . ?
Ni1 N5 2.103(3) . ?
O1 C30 1.271(4) . ?
O2 C28 1.247(4) . ?
N1 C22 1.116(5) . ?
N2 C1 1.369(5) . ?
N2 C8 1.320(4) . ?
N3 C6 1.375(5) . ?
N3 C7 1.462(5) . ?
N3 C8 1.357(5) . ?
N4 C9 1.338(4) . ?
N4 C13 1.343(5) . ?
N5 C14 1.318(4) . ?
N5 C21 1.373(4) . ?
N6 C14 1.363(5) . ?
N6 C15 1.461(5) . ?
N6 C16 1.382(5) . ?
C1 C2 1.398(5) . ?
C1 C6 1.396(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.369(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.396(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.388(6) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.473(5) . ?
C9 C10 1.394(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.371(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.378(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(5) . ?
C13 C14 1.475(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.389(6) . ?
C16 C21 1.394(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.371(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.409(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.359(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.397(5) . ?
C22 C23 1.463(7) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C25 1.515(6) . ?
C25 C26 1.537(6) . ?
C25 C27 1.531(6) . ?
C25 C28 1.541(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.398(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.383(5) . ?
C30 C31 1.545(4) . ?
C31 C32 1.532(6) . ?
C31 C33 1.524(6) . ?
C31 C34 1.512(6) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
Cl1 O3 1.295(5) . ?
Cl1 O4 1.243(7) . ?
Cl1 O5 1.454(8) . ?
Cl1 O6 1.338(8) . ?

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 O2 90.61(9) . . ?
O1 Ni1 N1 88.81(11) . . ?
O1 Ni1 N2 101.76(11) . . ?
O1 Ni1 N4 178.29(10) . . ?
O1 Ni1 N5 104.26(11) . . ?
O2 Ni1 N1 177.42(11) . . ?
O2 Ni1 N2 91.92(11) . . ?
O2 Ni1 N4 90.72(10) . . ?
O2 Ni1 N5 89.51(11) . . ?
N2 Ni1 N1 90.66(12) . . ?
N2 Ni1 N5 153.92(12) . . ?
N4 Ni1 N1 89.91(12) . . ?
N4 Ni1 N2 77.13(12) . . ?
N4 Ni1 N5 76.82(11) . . ?
N5 Ni1 N1 88.20(12) . . ?
C30 O1 Ni1 125.8(2) . . ?
C28 O2 Ni1 125.6(2) . . ?
C22 N1 Ni1 169.4(4) . . ?
C1 N2 Ni1 139.5(2) . . ?
C8 N2 Ni1 114.2(2) . . ?
C8 N2 C1 106.3(3) . . ?
C6 N3 C7 124.1(3) . . ?
C8 N3 C6 106.3(3) . . ?
C8 N3 C7 129.6(4) . . ?
C9 N4 Ni1 118.8(2) . . ?
C9 N4 C13 122.0(3) . . ?
C13 N4 Ni1 119.2(2) . . ?
C14 N5 Ni1 114.2(2) . . ?
C14 N5 C21 106.3(3) . . ?
C21 N5 Ni1 139.5(2) . . ?
C14 N6 C15 129.7(3) . . ?
C14 N6 C16 106.0(3) . . ?
C16 N6 C15 124.3(3) . . ?
N2 C1 C2 130.3(3) . . ?
N2 C1 C6 108.7(3) . . ?
C6 C1 C2 121.1(4) . . ?
C1 C2 H2 121.3 . . ?
C3 C2 C1 117.4(4) . . ?
C3 C2 H2 121.3 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.3(4) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 122.0(4) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 H5 121.5 . . ?
C4 C5 C6 117.0(4) . . ?
C6 C5 H5 121.5 . . ?
N3 C6 C1 106.5(3) . . ?
N3 C6 C5 132.3(4) . . ?
C5 C6 C1 121.2(4) . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 N3 112.3(3) . . ?
N2 C8 C9 119.0(3) . . ?
N3 C8 C9 128.7(3) . . ?
N4 C9 C8 110.9(3) . . ?
N4 C9 C10 119.6(4) . . ?
C10 C9 C8 129.4(3) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.7(4) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.0(4) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 120.8 . . ?
C11 C12 C13 118.3(4) . . ?
C13 C12 H12 120.8 . . ?
N4 C13 C12 120.3(3) . . ?
N4 C13 C14 110.7(3) . . ?
C12 C13 C14 129.0(4) . . ?
N5 C14 N6 112.4(3) . . ?
N5 C14 C13 119.1(3) . . ?
N6 C14 C13 128.5(3) . . ?
N6 C15 H15A 109.5 . . ?
N6 C15 H15B 109.5 . . ?
N6 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N6 C16 C17 131.7(4) . . ?
N6 C16 C21 106.5(3) . . ?
C17 C16 C21 121.7(4) . . ?
C16 C17 H17 121.6 . . ?
C18 C17 C16 116.8(4) . . ?
C18 C17 H17 121.6 . . ?
C17 C18 H18 119.0 . . ?
C17 C18 C19 121.9(4) . . ?
C19 C18 H18 119.0 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.1(4) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 121.1 . . ?
C19 C20 C21 117.8(4) . . ?
C21 C20 H20 121.1 . . ?
N5 C21 C16 108.7(3) . . ?
N5 C21 C20 130.6(3) . . ?
C16 C21 C20 120.6(3) . . ?
N1 C22 C23 179.5(7) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
C24 C25 C26 109.5(4) . . ?
C24 C25 C27 109.4(4) . . ?
C24 C25 C28 114.9(3) . . ?
C26 C25 C28 105.0(3) . . ?
C27 C25 C26 109.0(4) . . ?
C27 C25 C28 108.9(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O2 C28 C25 114.8(3) . . ?
O2 C28 C29 125.0(3) . . ?
C29 C28 C25 120.2(3) . . ?
C28 C29 H29 116.8 . . ?
C30 C29 C28 126.5(3) . . ?
C30 C29 H29 116.8 . . ?
O1 C30 C29 125.0(3) . . ?
O1 C30 C31 114.2(3) . . ?
C29 C30 C31 120.8(3) . . ?
C32 C31 C30 107.2(3) . . ?
C33 C31 C30 113.6(3) . . ?
C33 C31 C32 108.4(4) . . ?
C34 C31 C30 109.0(3) . . ?
C34 C31 C32 109.1(4) . . ?
C34 C31 C33 109.4(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O3 Cl1 O5 108.1(6) . . ?
O3 Cl1 O6 117.0(6) . . ?
O4 Cl1 O3 116.5(6) . . ?
O4 Cl1 O5 109.0(7) . . ?
O4 Cl1 O6 111.8(7) . . ?
O6 Cl1 O5 91.0(6) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2017-04-03
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.765
_oxdiff_exptl_absorpt_empirical_full_min 0.607
####################################################################### 
# 
# 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_rnib5_2
_database_code_depnum_ccdc_archive 'CCDC 1569448'
_audit_update_record             
;
2017-08-17 deposited with the CCDC.
2018-02-07 downloaded from the CCDC.
;
_audit_creation_date             2017-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H30 N5 Ni O3, Cl'
_chemical_formula_sum            'C36 H30 Cl N5 Ni O3'
_chemical_formula_weight         674.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ni C36 H30 Cl N5 O3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   9.1764(4)
_cell_length_b                   13.0535(6)
_cell_length_c                   26.4288(9)
_cell_angle_alpha                90
_cell_angle_beta                 98.049(4)
_cell_angle_gamma                90
_cell_volume                     3134.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6094
_cell_measurement_temperature    293
_cell_measurement_theta_max      72.8950
_cell_measurement_theta_min      3.7740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.046
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.696
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 -16 0.0597
4 -7 0 0.0902
6 -2 -2 0.0958
5 5 -3 0.0846
-2 8 0 0.1221
-6 1 2 0.1093
-3 -7 3 0.1165
1 -2 -17 0.0604
-2 2 16 0.0558
0 1 17 0.0164

_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.1
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.4238 0.4326 -15.9043 -0.9638 0.0211 -0.2656
3.5353 -6.7925 -0.2770 0.0160 0.4092 0.9123
5.7276 -2.3422 -1.9587 0.0012 -0.2315 0.9728
4.6002 5.3538 -2.8342 -0.0197 -0.9330 0.3594
-2.1341 7.8744 -0.4906 -0.0204 -0.6367 -0.7708
-5.9374 0.7500 2.3229 0.0036 0.4132 -0.9106
-3.1001 -7.1956 2.5353 0.0235 0.9992 -0.0329
1.0000 -1.9999 -17.0000 -0.9896 0.0704 0.2291
-2.0000 1.9999 16.0004 0.9076 0.0078 -0.3779
0.0000 0.9998 16.9996 1.0055 -0.0490 -0.0243

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            12384
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.194
_diffrn_reflns_theta_min         3.378
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.1600
_diffrn_detector_type            Titan
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  23.00   1.00   10.00    --  -43.54  38.00 -60.00   90
  2  ω   -125.00 -81.00   1.00   10.00    --  -43.54 -99.00-180.00   44
  3  ω   -125.00 -80.00   1.00   10.00    --  -43.54 -99.00 -90.00   45
  4  ω     35.00 130.00   1.00   60.00    --  102.90 -61.00-150.00   95
  5  ω     86.00 112.00   1.00   60.00    --  102.90  45.00-150.00   26
  6  ω    132.00 157.00   1.00   60.00    --  102.90  45.00-150.00   25
  7  ω     71.00 155.00   1.00   60.00    --  102.90  77.00   0.00   84
  8  ω    127.00 153.00   1.00   60.00    --  102.90   0.00  30.00   26
  9  ω     73.00  99.00   1.00   60.00    --  102.90   0.00  30.00   26
 10  ω     38.00  91.00   1.00   60.00    --  102.90 -95.00 150.00   53
 11  ω     25.00  51.00   1.00   60.00    --  102.90   0.00  30.00   26
 12  ω     79.00 148.00   1.00   60.00    --  102.90 126.00-120.00   69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Titan'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0233028000
_diffrn_orient_matrix_UB_12      0.0073771000
_diffrn_orient_matrix_UB_13      0.0587173000
_diffrn_orient_matrix_UB_21      -0.0813367000
_diffrn_orient_matrix_UB_22      -0.1027045000
_diffrn_orient_matrix_UB_23      0.0031580000
_diffrn_orient_matrix_UB_31      0.1468199000
_diffrn_orient_matrix_UB_32      -0.0579771000
_diffrn_orient_matrix_UB_33      0.0019801000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4628
_reflns_number_total             6043
_reflns_odcompleteness_completeness 99.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.626
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         6043
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0678
_refine_ls_restrained_S_all      1.133
_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)+(0.1053P)²+2.5098P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1842
_refine_ls_wR_factor_ref         0.2238
_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,H) groups
2.a Rotating group:
 O3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C17(H17),
 C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
  C29(H29), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.27101(7) 0.29148(5) 0.42924(2) 0.0381(2) Uani 1 1 d . . . . .
Cl1 Cl 0.42629(15) 0.62797(8) 0.42677(4) 0.0613(3) Uani 1 1 d . . . . .
O1 O 0.1311(3) 0.1832(2) 0.39455(11) 0.0490(7) Uani 1 1 d . . . . .
O2 O 0.3789(3) 0.2936(2) 0.36838(11) 0.0474(7) Uani 1 1 d . . . . .
O3 O 0.4114(3) 0.4035(2) 0.46187(12) 0.0491(7) Uani 1 1 d . . . . .
H3A H 0.4206 0.3997 0.4948 0.074 Uiso 1 1 d GR . . . .
H3B H 0.3776 0.4634 0.4526 0.074 Uiso 1 1 d GR . . . .
N1 N 0.4049(4) 0.1896(2) 0.47565(13) 0.0419(7) Uani 1 1 d . . . . .
N2 N 0.4600(4) 0.1232(3) 0.55411(13) 0.0472(8) Uani 1 1 d . . . . .
N3 N 0.1608(4) 0.2773(2) 0.49121(12) 0.0407(7) Uani 1 1 d . . . . .
N4 N 0.0985(4) 0.3983(3) 0.41327(13) 0.0436(7) Uani 1 1 d . . . . .
N5 N -0.1228(4) 0.4455(3) 0.42948(14) 0.0494(8) Uani 1 1 d . . . . .
C1 C 0.5441(4) 0.1484(3) 0.48040(16) 0.0431(8) Uani 1 1 d . . . . .
C2 C 0.6465(5) 0.1449(3) 0.44575(18) 0.0513(10) Uani 1 1 d . . . . .
H2 H 0.6264 0.1741 0.4134 0.062 Uiso 1 1 calc R . . . .
C3 C 0.7799(6) 0.0958(4) 0.4620(2) 0.0620(12) Uani 1 1 d . . . . .
H3 H 0.8512 0.0931 0.4402 0.074 Uiso 1 1 calc R . . . .
C4 C 0.8085(6) 0.0508(4) 0.5102(2) 0.0645(12) Uani 1 1 d . . . . .
H4 H 0.8970 0.0162 0.5191 0.077 Uiso 1 1 calc R . . . .
C5 C 0.7117(6) 0.0556(4) 0.5445(2) 0.0589(11) Uani 1 1 d . . . . .
H5 H 0.7333 0.0266 0.5768 0.071 Uiso 1 1 calc R . . . .
C6 C 0.5796(5) 0.1053(3) 0.52937(17) 0.0474(9) Uani 1 1 d . . . . .
C7 C 0.4596(7) 0.1063(5) 0.60841(19) 0.0693(14) Uani 1 1 d . . . . .
H7A H 0.4394 0.1697 0.6245 0.104 Uiso 1 1 calc GR . . . .
H7B H 0.5540 0.0810 0.6234 0.104 Uiso 1 1 calc GR . . . .
H7C H 0.3850 0.0571 0.6132 0.104 Uiso 1 1 calc GR . . . .
C8 C 0.3603(5) 0.1743(3) 0.52118(15) 0.0419(8) Uani 1 1 d . . . . .
C9 C 0.2146(5) 0.2157(3) 0.52927(15) 0.0422(8) Uani 1 1 d . . . . .
C10 C 0.1364(6) 0.1960(4) 0.56957(18) 0.0567(11) Uani 1 1 d . . . . .
H10 H 0.1733 0.1518 0.5959 0.068 Uiso 1 1 calc R . . . .
C11 C 0.0027(6) 0.2440(4) 0.56938(18) 0.0598(12) Uani 1 1 d . . . . .
H11 H -0.0512 0.2326 0.5961 0.072 Uiso 1 1 calc R . . . .
C12 C -0.0519(5) 0.3082(4) 0.53037(18) 0.0535(11) Uani 1 1 d . . . . .
H12 H -0.1417 0.3410 0.5305 0.064 Uiso 1 1 calc R . . . .
C13 C 0.0302(4) 0.3232(3) 0.49037(15) 0.0422(8) Uani 1 1 d . . . . .
C14 C -0.0022(4) 0.3883(3) 0.44466(15) 0.0418(8) Uani 1 1 d . . . . .
C15 C -0.2608(6) 0.4506(5) 0.4512(3) 0.0749(16) Uani 1 1 d . . . . .
H15A H -0.3006 0.3829 0.4530 0.112 Uiso 1 1 calc GR . . . .
H15B H -0.3298 0.4930 0.4300 0.112 Uiso 1 1 calc GR . . . .
H15C H -0.2424 0.4794 0.4850 0.112 Uiso 1 1 calc GR . . . .
C16 C -0.0989(5) 0.4968(3) 0.38549(18) 0.0510(10) Uani 1 1 d . . . . .
C17 C -0.1817(6) 0.5695(4) 0.3555(2) 0.0627(12) Uani 1 1 d . . . . .
H17 H -0.2745 0.5899 0.3619 0.075 Uiso 1 1 calc R . . . .
C18 C -0.1173(7) 0.6093(4) 0.3156(2) 0.0696(14) Uani 1 1 d . . . . .
H18 H -0.1690 0.6577 0.2944 0.084 Uiso 1 1 calc R . . . .
C19 C 0.0227(6) 0.5799(4) 0.30588(19) 0.0630(12) Uani 1 1 d . . . . .
H19 H 0.0611 0.6091 0.2785 0.076 Uiso 1 1 calc R . . . .
C20 C 0.1050(6) 0.5083(4) 0.33592(18) 0.0575(11) Uani 1 1 d . . . . .
H20 H 0.1978 0.4884 0.3293 0.069 Uiso 1 1 calc R . . . .
C21 C 0.0429(4) 0.4674(3) 0.37651(15) 0.0426(8) Uani 1 1 d . . . . .
C22 C 0.4780(5) 0.1787(4) 0.25286(18) 0.0553(11) Uani 1 1 d . . . . .
H22 H 0.4116 0.1247 0.2474 0.066 Uiso 1 1 calc R . . . .
C23 C 0.5789(6) 0.1951(4) 0.21850(19) 0.0650(13) Uani 1 1 d . . . . .
H23 H 0.5785 0.1528 0.1902 0.078 Uiso 1 1 calc R . . . .
C24 C 0.6773(7) 0.2731(5) 0.2268(2) 0.0749(17) Uani 1 1 d . . . . .
H24 H 0.7450 0.2839 0.2042 0.090 Uiso 1 1 calc R . . . .
C25 C 0.6772(8) 0.3361(5) 0.2683(3) 0.089(2) Uani 1 1 d . . . . .
H25 H 0.7450 0.3893 0.2737 0.106 Uiso 1 1 calc R . . . .
C26 C 0.5770(7) 0.3212(4) 0.3022(2) 0.0687(14) Uani 1 1 d . . . . .
H26 H 0.5777 0.3646 0.3301 0.082 Uiso 1 1 calc R . . . .
C27 C 0.4761(5) 0.2423(3) 0.29495(15) 0.0465(9) Uani 1 1 d . . . . .
C28 C 0.3675(5) 0.2288(3) 0.33255(15) 0.0432(8) Uani 1 1 d . . . . .
C29 C 0.2641(5) 0.1503(4) 0.32537(17) 0.0507(10) Uani 1 1 d . . . . .
H29 H 0.2719 0.1037 0.2993 0.061 Uiso 1 1 calc R . . . .
C30 C 0.1486(4) 0.1360(3) 0.35447(14) 0.0395(8) Uani 1 1 d . . . . .
C31 C 0.0315(5) 0.0607(3) 0.33510(14) 0.0439(8) Uani 1 1 d . . . . .
C32 C -0.1149(5) 0.0876(4) 0.33350(18) 0.0548(10) Uani 1 1 d . . . . .
H32 H -0.1394 0.1509 0.3462 0.066 Uiso 1 1 calc R . . . .
C33 C -0.2254(6) 0.0209(5) 0.3131(2) 0.0668(13) Uani 1 1 d . . . . .
H33 H -0.3235 0.0402 0.3115 0.080 Uiso 1 1 calc R . . . .
C34 C -0.1902(7) -0.0740(5) 0.2953(2) 0.0725(15) Uani 1 1 d . . . . .
H34 H -0.2644 -0.1190 0.2821 0.087 Uiso 1 1 calc R . . . .
C35 C -0.0464(7) -0.1015(4) 0.2973(2) 0.0703(14) Uani 1 1 d . . . . .
H35 H -0.0226 -0.1657 0.2856 0.084 Uiso 1 1 calc R . . . .
C36 C 0.0641(6) -0.0349(4) 0.31641(19) 0.0559(11) Uani 1 1 d . . . . .
H36 H 0.1619 -0.0541 0.3168 0.067 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 2.039(3) . ?
Ni1 O2 2.004(3) . ?
Ni1 O3 2.057(3) . ?
Ni1 N1 2.088(4) . ?
Ni1 N3 2.050(3) . ?
Ni1 N4 2.107(3) . ?
O1 C30 1.255(5) . ?
O2 C28 1.263(5) . ?
O3 H3A 0.8635 . ?
O3 H3B 0.8638 . ?
N1 C1 1.375(5) . ?
N1 C8 1.339(5) . ?
N2 C6 1.374(6) . ?
N2 C7 1.453(6) . ?
N2 C8 1.347(6) . ?
N3 C9 1.328(5) . ?
N3 C13 1.337(5) . ?
N4 C14 1.331(5) . ?
N4 C21 1.371(5) . ?
N5 C14 1.349(6) . ?
N5 C15 1.464(5) . ?
N5 C16 1.386(6) . ?
C1 C2 1.402(6) . ?
C1 C6 1.407(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.395(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.395(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.357(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.384(7) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.485(6) . ?
C9 C10 1.389(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.377(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.368(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.395(5) . ?
C13 C14 1.473(6) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.392(7) . ?
C16 C21 1.408(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.380(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.399(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.380(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.390(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.401(6) . ?
C22 C27 1.390(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.358(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.371(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.384(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.380(7) . ?
C27 C28 1.513(5) . ?
C28 C29 1.391(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.407(5) . ?
C30 C31 1.493(6) . ?
C31 C32 1.383(6) . ?
C31 C36 1.390(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.387(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.379(9) . ?
C34 H34 0.9300 . ?
C34 C35 1.362(9) . ?
C35 H35 0.9300 . ?
C35 C36 1.377(7) . ?
C36 H36 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 O3 177.99(12) . . ?
O1 Ni1 N1 96.00(14) . . ?
O1 Ni1 N3 86.94(12) . . ?
O1 Ni1 N4 87.72(13) . . ?
O2 Ni1 O1 89.99(11) . . ?
O2 Ni1 O3 88.60(12) . . ?
O2 Ni1 N1 99.45(13) . . ?
O2 Ni1 N3 175.63(13) . . ?
O2 Ni1 N4 105.78(13) . . ?
O3 Ni1 N1 85.64(13) . . ?
O3 Ni1 N4 91.29(13) . . ?
N1 Ni1 N4 154.51(13) . . ?
N3 Ni1 O3 94.54(12) . . ?
N3 Ni1 N1 77.80(13) . . ?
N3 Ni1 N4 77.22(13) . . ?
C30 O1 Ni1 125.0(3) . . ?
C28 O2 Ni1 126.4(3) . . ?
Ni1 O3 H3A 110.4 . . ?
Ni1 O3 H3B 110.2 . . ?
H3A O3 H3B 108.6 . . ?
C1 N1 Ni1 139.9(3) . . ?
C8 N1 Ni1 113.2(3) . . ?
C8 N1 C1 104.8(3) . . ?
C6 N2 C7 123.9(4) . . ?
C8 N2 C6 107.0(3) . . ?
C8 N2 C7 128.2(4) . . ?
C9 N3 Ni1 119.1(3) . . ?
C9 N3 C13 121.4(3) . . ?
C13 N3 Ni1 119.2(3) . . ?
C14 N4 Ni1 112.2(3) . . ?
C14 N4 C21 106.5(3) . . ?
C21 N4 Ni1 140.5(3) . . ?
C14 N5 C15 128.9(4) . . ?
C14 N5 C16 107.3(3) . . ?
C16 N5 C15 123.7(4) . . ?
N1 C1 C2 130.7(4) . . ?
N1 C1 C6 109.5(3) . . ?
C2 C1 C6 119.9(4) . . ?
C1 C2 H2 121.5 . . ?
C3 C2 C1 117.0(4) . . ?
C3 C2 H2 121.5 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 118.9 . . ?
C5 C4 C3 122.3(5) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 H5 121.4 . . ?
C4 C5 C6 117.3(5) . . ?
C6 C5 H5 121.4 . . ?
N2 C6 C1 105.8(4) . . ?
N2 C6 C5 132.0(4) . . ?
C5 C6 C1 122.3(4) . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 N2 112.9(3) . . ?
N1 C8 C9 118.0(4) . . ?
N2 C8 C9 129.1(3) . . ?
N3 C9 C8 111.0(3) . . ?
N3 C9 C10 121.0(4) . . ?
C10 C9 C8 128.0(4) . . ?
C9 C10 H10 121.0 . . ?
C11 C10 C9 118.0(4) . . ?
C11 C10 H10 121.0 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.9(4) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.5(4) . . ?
C13 C12 H12 120.7 . . ?
N3 C13 C12 120.1(4) . . ?
N3 C13 C14 110.5(3) . . ?
C12 C13 C14 129.4(4) . . ?
N4 C14 N5 111.9(4) . . ?
N4 C14 C13 119.3(3) . . ?
N5 C14 C13 128.8(3) . . ?
N5 C15 H15A 109.5 . . ?
N5 C15 H15B 109.5 . . ?
N5 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N5 C16 C17 132.0(4) . . ?
N5 C16 C21 105.6(4) . . ?
C17 C16 C21 122.3(4) . . ?
C16 C17 H17 122.2 . . ?
C18 C17 C16 115.7(5) . . ?
C18 C17 H17 122.2 . . ?
C17 C18 H18 118.7 . . ?
C17 C18 C19 122.7(5) . . ?
C19 C18 H18 118.7 . . ?
C18 C19 H19 119.2 . . ?
C20 C19 C18 121.5(5) . . ?
C20 C19 H19 119.2 . . ?
C19 C20 H20 121.5 . . ?
C19 C20 C21 116.9(4) . . ?
C21 C20 H20 121.5 . . ?
N4 C21 C16 108.7(4) . . ?
N4 C21 C20 130.4(4) . . ?
C20 C21 C16 120.9(4) . . ?
C23 C22 H22 119.6 . . ?
C27 C22 H22 119.6 . . ?
C27 C22 C23 120.8(5) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.6(5) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.3(4) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.5(6) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.6(5) . . ?
C27 C26 H26 119.7 . . ?
C22 C27 C28 122.7(4) . . ?
C26 C27 C22 118.2(4) . . ?
C26 C27 C28 119.1(4) . . ?
O2 C28 C27 114.9(4) . . ?
O2 C28 C29 125.4(3) . . ?
C29 C28 C27 119.7(4) . . ?
C28 C29 H29 117.4 . . ?
C28 C29 C30 125.1(4) . . ?
C30 C29 H29 117.4 . . ?
O1 C30 C29 126.2(4) . . ?
O1 C30 C31 116.2(3) . . ?
C29 C30 C31 117.5(3) . . ?
C32 C31 C30 119.5(4) . . ?
C32 C31 C36 118.3(4) . . ?
C36 C31 C30 122.2(4) . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(5) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(5) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.7(5) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.5(5) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 H36 119.6 . . ?
C35 C36 C31 120.9(5) . . ?
C35 C36 H36 119.6 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2017-05-15
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.675
_oxdiff_exptl_absorpt_empirical_full_min 0.380
