# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ni2
_database_code_depnum_ccdc_archive 'CCDC 1519414'
_audit_update_record             
;
2016-11-27 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H54 Cl4 N4 Ni2 O2'
_chemical_formula_weight         906.07

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7278(19)
_cell_length_b                   10.550(2)
_cell_length_c                   11.522(2)
_cell_angle_alpha                91.22(3)
_cell_angle_beta                 109.68(3)
_cell_angle_gamma                108.69(3)
_cell_volume                     1043.6(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3235
_cell_measurement_theta_min      2.4414
_cell_measurement_theta_max      27.4791

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             474
_exptl_absorpt_coefficient_mu    1.199
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7440

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13422
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         27.51
_reflns_number_total             4730
_reflns_number_gt                4621
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0661P)²+0.4788P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4730
_refine_ls_number_parameters     249
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.1231
_refine_ls_wR_factor_gt          0.1043
_refine_ls_goodness_of_fit_ref   1.262
_refine_ls_restrained_S_all      1.262
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.05169(3) 0.46863(3) 0.88123(2) 0.01626(11) Uani 1 1 d . . .
Cl1 Cl -0.09305(6) 0.32786(5) 0.98807(5) 0.01931(14) Uani 1 1 d . . .
Cl2 Cl -0.16817(7) 0.50118(6) 0.73103(5) 0.02389(14) Uani 1 1 d . . .
O1 O 0.25007(19) 0.45712(17) 1.03256(15) 0.0249(4) Uani 1 1 d . . .
N2 N 0.1935(2) 0.57161(19) 0.78969(17) 0.0188(4) Uani 1 1 d . . .
N1 N 0.0482(2) 0.29612(18) 0.76928(16) 0.0151(3) Uani 1 1 d . . .
C7 C 0.1514(2) 0.2734(2) 0.59103(19) 0.0179(4) Uani 1 1 d . . .
C12 C -0.1823(3) 0.0883(2) 0.6909(2) 0.0194(4) Uani 1 1 d . . .
C16 C 0.0602(3) 0.0833(2) 0.8458(2) 0.0210(4) Uani 1 1 d . . .
C6 C 0.1249(2) 0.3385(2) 0.69804(19) 0.0160(4) Uani 1 1 d . . .
C5 C 0.2061(2) 0.4844(2) 0.7117(2) 0.0175(4) Uani 1 1 d . . .
C14 C -0.1652(3) -0.1220(2) 0.7641(3) 0.0291(5) Uani 1 1 d . . .
H14 H -0.2119 -0.2166 0.7615 0.035 Uiso 1 1 calc R . .
C13 C -0.2489(3) -0.0506(2) 0.6899(2) 0.0243(5) Uani 1 1 d . . .
H13 H -0.3539 -0.0971 0.6370 0.029 Uiso 1 1 calc R . .
C17 C -0.2825(3) 0.1610(2) 0.6124(2) 0.0231(5) Uani 1 1 d . . .
H17A H -0.3289 0.1163 0.5248 0.028 Uiso 1 1 calc R . .
H17B H -0.2168 0.2554 0.6147 0.028 Uiso 1 1 calc R . .
C11 C -0.0264(2) 0.1534(2) 0.7675(2) 0.0172(4) Uani 1 1 d . . .
C4 C 0.2968(2) 0.5156(2) 0.6397(2) 0.0197(4) Uani 1 1 d . . .
C10 C 0.1900(3) 0.1445(2) 0.6123(2) 0.0262(5) Uani 1 1 d . . .
H10C H 0.2808 0.1621 0.6892 0.039 Uiso 1 1 calc R . .
H10A H 0.2133 0.1156 0.5419 0.039 Uiso 1 1 calc R . .
H10B H 0.1007 0.0731 0.6195 0.039 Uiso 1 1 calc R . .
C19 C 0.2276(3) 0.1545(2) 0.9305(2) 0.0265(5) Uani 1 1 d . . .
H19B H 0.2287 0.1970 1.0084 0.032 Uiso 1 1 calc R . .
H19A H 0.2768 0.2279 0.8896 0.032 Uiso 1 1 calc R . .
C3 C 0.3817(3) 0.6517(2) 0.6462(2) 0.0269(5) Uani 1 1 d . . .
H3 H 0.4465 0.6797 0.5987 0.032 Uiso 1 1 calc R . .
C1 C 0.2737(3) 0.7016(2) 0.7947(2) 0.0249(5) Uani 1 1 d . . .
H1 H 0.2666 0.7673 0.8479 0.030 Uiso 1 1 calc R . .
C15 C -0.0129(3) -0.0543(2) 0.8421(2) 0.0258(5) Uani 1 1 d . . .
H15 H 0.0433 -0.1032 0.8946 0.031 Uiso 1 1 calc R . .
C9 C 0.0029(3) 0.2464(3) 0.4745(2) 0.0270(5) Uani 1 1 d . . .
H9C H -0.0203 0.3301 0.4624 0.040 Uiso 1 1 calc R . .
H9B H -0.0847 0.1769 0.4859 0.040 Uiso 1 1 calc R . .
H9A H 0.0194 0.2153 0.4012 0.040 Uiso 1 1 calc R . .
C18 C -0.4124(3) 0.1616(3) 0.6583(3) 0.0316(6) Uani 1 1 d . . .
H18C H -0.3670 0.2020 0.7461 0.047 Uiso 1 1 calc R . .
H18B H -0.4828 0.0686 0.6495 0.047 Uiso 1 1 calc R . .
H18A H -0.4708 0.2147 0.6087 0.047 Uiso 1 1 calc R . .
C8 C 0.2880(3) 0.3885(2) 0.5723(2) 0.0223(4) Uani 1 1 d . . .
H8B H 0.3871 0.3712 0.6079 0.027 Uiso 1 1 calc R . .
H8A H 0.2659 0.3950 0.4827 0.027 Uiso 1 1 calc R . .
C2 C 0.3679(3) 0.7445(2) 0.7247(2) 0.0289(5) Uani 1 1 d . . .
H2 H 0.4232 0.8382 0.7308 0.035 Uiso 1 1 calc R . .
C20 C 0.3262(4) 0.0649(3) 0.9644(4) 0.0501(9) Uani 1 1 d . . .
H20B H 0.4346 0.1208 1.0125 0.075 Uiso 1 1 calc R . .
H20A H 0.3209 0.0174 0.8881 0.075 Uiso 1 1 calc R . .
H20C H 0.2868 -0.0013 1.0144 0.075 Uiso 1 1 calc R . .
C21 C 0.3988(3) 0.5657(3) 1.0766(3) 0.0365(6) Uani 1 1 d . . .
H21B H 0.4747 0.5380 1.1409 0.055 Uiso 1 1 calc R . .
H21C H 0.3881 0.6459 1.1117 0.055 Uiso 1 1 calc R . .
H21A H 0.4346 0.5871 1.0070 0.055 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 N2 2.065(2) . ?
Ni1 O1 2.1614(18) . ?
Ni1 N1 2.1925(19) . ?
Ni1 Cl1 2.3682(9) . ?
Ni1 Cl2 2.3855(10) . ?
Ni1 Cl1 2.4372(10) 2_567 ?
Ni1 Ni1 3.3383(8) 2_567 ?
Cl1 Ni1 2.4372(10) 2_567 ?
O1 C21 1.443(3) . ?
N2 C1 1.331(3) . ?
N2 C5 1.334(3) . ?
N1 C6 1.283(3) . ?
N1 C11 1.443(3) . ?
C7 C10 1.526(3) . ?
C7 C6 1.533(3) . ?
C7 C9 1.544(3) . ?
C7 C8 1.567(3) . ?
C12 C13 1.397(3) . ?
C12 C11 1.398(3) . ?
C12 C17 1.508(3) . ?
C16 C15 1.389(3) . ?
C16 C11 1.409(3) . ?
C16 C19 1.512(3) . ?
C6 C5 1.464(3) . ?
C5 C4 1.377(3) . ?
C14 C15 1.382(4) . ?
C14 C13 1.383(4) . ?
C14 H14 0.9500 . ?
C13 H13 0.9500 . ?
C17 C18 1.527(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C4 C3 1.394(3) . ?
C4 C8 1.498(3) . ?
C10 H10C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C19 C20 1.520(4) . ?
C19 H19B 0.9900 . ?
C19 H19A 0.9900 . ?
C3 C2 1.387(4) . ?
C3 H3 0.9500 . ?
C1 C2 1.395(3) . ?
C1 H1 0.9500 . ?
C15 H15 0.9500 . ?
C9 H9C 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9A 0.9800 . ?
C18 H18C 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18A 0.9800 . ?
C8 H8B 0.9900 . ?
C8 H8A 0.9900 . ?
C2 H2 0.9500 . ?
C20 H20B 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 H21A 0.9800 . ?

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
N2 Ni1 O1 91.22(7) . . ?
N2 Ni1 N1 80.75(7) . . ?
O1 Ni1 N1 90.58(7) . . ?
N2 Ni1 Cl1 171.89(6) . . ?
O1 Ni1 Cl1 83.74(6) . . ?
N1 Ni1 Cl1 92.92(5) . . ?
N2 Ni1 Cl2 90.77(6) . . ?
O1 Ni1 Cl2 173.11(5) . . ?
N1 Ni1 Cl2 96.25(6) . . ?
Cl1 Ni1 Cl2 94.97(3) . . ?
N2 Ni1 Cl1 93.79(6) . 2_567 ?
O1 Ni1 Cl1 84.13(6) . 2_567 ?
N1 Ni1 Cl1 172.34(5) . 2_567 ?
Cl1 Ni1 Cl1 92.01(3) . 2_567 ?
Cl2 Ni1 Cl1 89.16(4) . 2_567 ?
N2 Ni1 Ni1 138.65(6) . 2_567 ?
O1 Ni1 Ni1 81.26(5) . 2_567 ?
N1 Ni1 Ni1 139.44(5) . 2_567 ?
Cl1 Ni1 Ni1 46.86(2) . 2_567 ?
Cl2 Ni1 Ni1 92.91(3) . 2_567 ?
Cl1 Ni1 Ni1 45.15(2) 2_567 2_567 ?
Ni1 Cl1 Ni1 87.99(3) . 2_567 ?
C21 O1 Ni1 122.25(16) . . ?
C1 N2 C5 116.06(19) . . ?
C1 N2 Ni1 133.92(16) . . ?
C5 N2 Ni1 110.00(14) . . ?
C6 N1 C11 121.08(18) . . ?
C6 N1 Ni1 109.84(14) . . ?
C11 N1 Ni1 129.08(13) . . ?
C10 C7 C6 116.02(18) . . ?
C10 C7 C9 110.59(19) . . ?
C6 C7 C9 106.52(17) . . ?
C10 C7 C8 111.27(18) . . ?
C6 C7 C8 103.61(17) . . ?
C9 C7 C8 108.35(19) . . ?
C13 C12 C11 118.0(2) . . ?
C13 C12 C17 118.6(2) . . ?
C11 C12 C17 123.3(2) . . ?
C15 C16 C11 117.9(2) . . ?
C15 C16 C19 120.7(2) . . ?
C11 C16 C19 121.4(2) . . ?
N1 C6 C5 117.64(18) . . ?
N1 C6 C7 135.6(2) . . ?
C5 C6 C7 106.68(18) . . ?
N2 C5 C4 126.4(2) . . ?
N2 C5 C6 121.58(19) . . ?
C4 C5 C6 111.97(19) . . ?
C15 C14 C13 119.4(2) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C13 C12 121.4(2) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C12 C17 C18 111.7(2) . . ?
C12 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
C12 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
C12 C11 C16 121.5(2) . . ?
C12 C11 N1 119.92(19) . . ?
C16 C11 N1 118.59(19) . . ?
C5 C4 C3 117.3(2) . . ?
C5 C4 C8 109.97(19) . . ?
C3 C4 C8 132.7(2) . . ?
C7 C10 H10C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
H10C C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10C C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C16 C19 C20 115.2(2) . . ?
C16 C19 H19B 108.5 . . ?
C20 C19 H19B 108.5 . . ?
C16 C19 H19A 108.5 . . ?
C20 C19 H19A 108.5 . . ?
H19B C19 H19A 107.5 . . ?
C2 C3 C4 117.3(2) . . ?
C2 C3 H3 121.3 . . ?
C4 C3 H3 121.3 . . ?
N2 C1 C2 122.3(2) . . ?
N2 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C14 C15 C16 121.8(2) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C7 C9 H9C 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9C C9 H9B 109.5 . . ?
C7 C9 H9A 109.5 . . ?
H9C C9 H9A 109.5 . . ?
H9B C9 H9A 109.5 . . ?
C17 C18 H18C 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18C C18 H18B 109.5 . . ?
C17 C18 H18A 109.5 . . ?
H18C C18 H18A 109.5 . . ?
H18B C18 H18A 109.5 . . ?
C4 C8 C7 105.21(17) . . ?
C4 C8 H8B 110.7 . . ?
C7 C8 H8B 110.7 . . ?
C4 C8 H8A 110.7 . . ?
C7 C8 H8A 110.7 . . ?
H8B C8 H8A 108.8 . . ?
C3 C2 C1 120.6(2) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20A 109.5 . . ?
H20B C20 H20A 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
O1 C21 H21B 109.5 . . ?
O1 C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O1 C21 H21A 109.5 . . ?
H21B C21 H21A 109.5 . . ?
H21C C21 H21A 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.242
####################################################################### 
# 
# 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_Ni1
_database_code_depnum_ccdc_archive 'CCDC 1519413'
_audit_update_record             
;
2016-11-27 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;
_audit_creation_date             2016-09-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C36 H40 Cl2 N4 Ni'
_chemical_formula_sum            'C36 H40 Cl2 N4 Ni'
_chemical_formula_weight         658.31
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ni 0.35663 1.12491 12.83760 7.29200 4.44380 2.38000 3.87850 0.25650 12.17630
66.34210 1.03410005569
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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 2ybc (x-z,y,z)'
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

_symmetry_Int_Tables_number      14
_cell_length_a                   9.0742(18)
_cell_length_b                   14.496(3)
_cell_length_c                   12.391(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.03(3)
_cell_angle_gamma                90
_cell_volume                     1613.9(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4715
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4781
_cell_measurement_theta_min      1.4048
_exptl_absorpt_coefficient_mu    0.798
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8138
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.3547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             693.4891
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.091
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10742
_diffrn_reflns_theta_full        27.4974
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.97
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.9906
_diffrn_measured_fraction_theta_max 0.9906
_diffrn_measurement_details      
;
scan:
	Number of images: 300
	           Slice: -110.0000 - 40.0000
	     Image width: 0.5000
	        Exp time: 3.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 45.0140
	          2theta: -19.9120
scan:
	Number of images: 300
	           Slice: -110.0000 - 40.0000
	     Image width: 0.5000
	        Exp time: 3.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 45.0140
	          2theta: -19.9120
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       dtprofit.ref
_diffrn_number_total             3844
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0810
_diffrn_orient_matrix_UB_12      0.0228
_diffrn_orient_matrix_UB_13      -0.0729
_diffrn_orient_matrix_UB_21      0.0307
_diffrn_orient_matrix_UB_22      0.0403
_diffrn_orient_matrix_UB_23      0.0468
_diffrn_orient_matrix_UB_31      0.0504
_diffrn_orient_matrix_UB_32      -0.0610
_diffrn_orient_matrix_UB_33      0.0195
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -11
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              -8
_reflns_number_gt                3542
_reflns_number_total             3674
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    
;
????
;
_refine_diff_density_max         0.4292
_refine_diff_density_min         -0.2673
_refine_diff_density_rms         0.0666
_refine_ls_d_res_high            0.7697
_refine_ls_d_res_low             6.8592
_refine_ls_goodness_of_fit_ref   1.0388
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    31
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3674
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.0388
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+0.9852P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0865
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8a,H8b)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C1(H1), C2(H2), C3(H3)
2.c Idealised Me refined as rotating group:
 C18(H18a,H18b,H18c), C9(H9a,H9b,H9c), C10(H10a,H10b,H10c), C17(H17a,H17b,H17c)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ni1 Ni 0.0 1.0 1.0 0.01774(9) Uani 1.000000 2 S T P
Cl1 Cl 0.08837(4) 0.86821(3) 0.91717(3) 0.02666(11) Uani 1.000000 1 . . .
N2 N 0.21708(14) 1.04544(9) 1.03768(11) 0.0199(3) Uani 1.000000 1 . . .
N1 N 0.02384(14) 1.08559(9) 0.84757(11) 0.0214(3) Uani 1.000000 1 . . .
C11 C -0.08644(19) 1.10605(13) 0.75510(14) 0.0281(4) Uani 1.000000 1 . . .
C5 C 0.25945(17) 1.09425(11) 0.95526(13) 0.0217(3) Uani 1.000000 1 . . .
C3 C 0.50740(19) 1.11702(13) 1.04236(16) 0.0302(4) Uani 1.000000 1 . . .
C7 C 0.24359(19) 1.17678(12) 0.78437(14) 0.0277(4) Uani 1.000000 1 . . .
C4 C 0.39980(18) 1.13049(12) 0.95247(15) 0.0270(4) Uani 1.000000 1 . . .
C6 C 0.15771(18) 1.11573(11) 0.85619(13) 0.0229(3) Uani 1.000000 1 . . .
C1 C 0.32111(18) 1.03288(12) 1.12373(14) 0.0247(3) Uani 1.000000 1 . . .
C16 C -0.1784(2) 1.18414(15) 0.75841(16) 0.0370(5) Uani 1.000000 1 . . .
C2 C 0.46546(19) 1.06761(12) 1.12825(15) 0.0287(4) Uani 1.000000 1 . . .
C12 C -0.1103(2) 1.04285(15) 0.66858(15) 0.0357(4) Uani 1.000000 1 . . .
C18 C -0.1624(2) 1.25240(15) 0.84994(19) 0.0447(5) Uani 1.000000 1 . . .
C9 C 0.1833(2) 1.27508(13) 0.78313(18) 0.0374(4) Uani 1.000000 1 . . .
C8 C 0.4062(2) 1.17606(15) 0.84508(17) 0.0370(4) Uani 1.000000 1 . . .
C10 C 0.2396(3) 1.14111(16) 0.66839(17) 0.0441(5) Uani 1.000000 1 . . .
C13 C -0.2289(3) 1.0595(2) 0.58571(17) 0.0542(7) Uani 1.000000 1 . . .
C15 C -0.2936(2) 1.1973(2) 0.6721(2) 0.0549(7) Uani 1.000000 1 . . .
C17 C -0.0165(3) 0.95845(16) 0.66286(17) 0.0427(5) Uani 1.000000 1 . . .
C14 C -0.3194(3) 1.1354(2) 0.5878(2) 0.0644(8) Uani 1.000000 1 . . .
H8a H 0.4710(2) 1.14193(15) 0.80347(17) 0.0444(5) Uiso 1.000000 1 R . .
H8b H 0.4438(2) 1.23853(15) 0.85561(17) 0.0444(5) Uiso 1.000000 1 R . .
H13 H -0.2469(3) 1.0182(2) 0.52793(17) 0.0650(8) Uiso 1.000000 1 R . .
H14 H -0.3979(3) 1.1448(2) 0.5321(2) 0.0772(10) Uiso 1.000000 1 R . .
H15 H -0.3539(2) 1.2491(2) 0.6719(2) 0.0658(8) Uiso 1.000000 1 R . .
H1 H 0.29660(18) 0.99973(12) 1.18297(14) 0.0296(4) Uiso 1.000000 1 R . .
H2 H 0.53427(19) 1.05728(12) 1.19003(15) 0.0345(4) Uiso 1.000000 1 R . .
H3 H 0.60331(19) 1.14024(13) 1.04456(16) 0.0362(4) Uiso 1.000000 1 R . .
H18a H -0.2470(10) 1.2481(8) 0.8884(9) 0.0671(8) Uiso 1.000000 1 GR . .
H18b H -0.0733(10) 1.2394(7) 0.8990(8) 0.0671(8) Uiso 1.000000 1 GR . .
H18c H -0.157(2) 1.31358(18) 0.8211(2) 0.0671(8) Uiso 1.000000 1 GR . .
H9a H 0.0821(6) 1.2758(2) 0.7479(12) 0.0561(7) Uiso 1.000000 1 GR . .
H9b H 0.1872(17) 1.2970(4) 0.85660(19) 0.0561(7) Uiso 1.000000 1 GR . .
H9c H 0.2427(11) 1.3144(3) 0.7441(11) 0.0561(7) Uiso 1.000000 1 GR . .
H10a H 0.2784(18) 1.0794(5) 0.67025(17) 0.0661(8) Uiso 1.000000 1 GR . .
H10b H 0.1388(4) 1.1411(11) 0.6324(5) 0.0661(8) Uiso 1.000000 1 GR . .
H10c H 0.2992(16) 1.1803(7) 0.6294(4) 0.0661(8) Uiso 1.000000 1 GR . .
H17a H 0.0858(4) 0.9733(3) 0.6873(13) 0.0641(7) Uiso 1.000000 1 GR . .
H17b H -0.0486(13) 0.9112(4) 0.7086(11) 0.0641(7) Uiso 1.000000 1 GR . .
H17c H -0.0266(15) 0.9368(7) 0.5890(3) 0.0641(7) Uiso 1.000000 1 GR . .


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 Cl1 2.3613(5) 3_577 ?
Ni1 Cl1 2.3613(5) . ?
Ni1 N2 2.0676(13) 3_577 ?
Ni1 N2 2.0676(13) . ?
Ni1 N1 2.2952(14) . ?
Ni1 N1 2.2952(14) 3_577 ?
N2 C5 1.342(2) . ?
N2 C1 1.334(2) . ?
N1 C11 1.443(2) . ?
N1 C6 1.281(2) . ?
C11 C16 1.410(3) . ?
C11 C12 1.404(3) . ?
C5 C4 1.383(2) . ?
C5 C6 1.463(2) . ?
C3 C4 1.388(3) . ?
C3 C2 1.380(3) . ?
C7 C6 1.541(2) . ?
C7 C9 1.526(3) . ?
C7 C8 1.560(3) . ?
C7 C10 1.523(3) . ?
C4 C8 1.494(3) . ?
C1 C2 1.397(2) . ?
C16 C18 1.497(3) . ?
C16 C15 1.400(3) . ?
C12 C13 1.401(3) . ?
C12 C17 1.498(3) . ?
C13 C14 1.376(4) . ?
C15 C14 1.372(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ni1 Cl1 180.0 3_577 . ?
N2 Ni1 Cl1 90.85(4) 3_577 . ?
N2 Ni1 Cl1 89.15(4) . . ?
N2 Ni1 Cl1 90.85(4) . 3_577 ?
N2 Ni1 Cl1 89.15(4) 3_577 3_577 ?
N2 Ni1 N2 180.0 3_577 . ?
N1 Ni1 Cl1 89.84(3) . 3_577 ?
N1 Ni1 Cl1 90.16(3) . . ?
N1 Ni1 Cl1 90.16(3) 3_577 3_577 ?
N1 Ni1 Cl1 89.84(3) 3_577 . ?
N1 Ni1 N2 79.47(5) 3_577 3_577 ?
N1 Ni1 N2 100.53(5) 3_577 . ?
N1 Ni1 N2 100.53(5) . 3_577 ?
N1 Ni1 N2 79.47(5) . . ?
N1 Ni1 N1 180.0 3_577 . ?
C5 N2 Ni1 111.18(10) . . ?
C1 N2 Ni1 133.03(11) . . ?
C1 N2 C5 115.73(13) . . ?
C11 N1 Ni1 129.05(10) . . ?
C6 N1 Ni1 108.24(11) . . ?
C6 N1 C11 122.72(14) . . ?
C16 C11 N1 119.31(17) . . ?
C12 C11 N1 119.23(16) . . ?
C12 C11 C16 121.14(17) . . ?
C4 C5 N2 125.60(16) . . ?
C6 C5 N2 122.45(14) . . ?
C6 C5 C4 111.95(15) . . ?
C2 C3 C4 116.93(16) . . ?
C9 C7 C6 109.43(14) . . ?
C8 C7 C6 103.78(14) . . ?
C8 C7 C9 108.95(16) . . ?
C10 C7 C6 113.75(15) . . ?
C10 C7 C9 110.27(17) . . ?
C10 C7 C8 110.41(16) . . ?
C3 C4 C5 118.26(16) . . ?
C8 C4 C5 109.92(16) . . ?
C8 C4 C3 131.78(16) . . ?
C5 C6 N1 118.51(14) . . ?
C7 C6 N1 134.22(15) . . ?
C7 C6 C5 107.22(13) . . ?
C2 C1 N2 122.52(16) . . ?
C18 C16 C11 123.89(18) . . ?
C15 C16 C11 117.9(2) . . ?
C15 C16 C18 118.2(2) . . ?
C1 C2 C3 120.94(16) . . ?
C13 C12 C11 117.9(2) . . ?
C17 C12 C11 122.76(17) . . ?
C17 C12 C13 119.3(2) . . ?
C4 C8 C7 106.31(14) . . ?
C14 C13 C12 121.6(2) . . ?
C14 C15 C16 121.5(2) . . ?
C15 C14 C13 119.9(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
