# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_gbnicl2b
_database_code_depnum_ccdc_archive 'CCDC 1451179'
_audit_update_record             
;
2016-02-01 deposited with the CCDC.
2016-03-14 downloaded from the CCDC.
;
_audit_creation_date             2015-12-10
_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         'C39 H44 Cl N2 Ni0.5'
_chemical_formula_sum            'C39 H44 Cl N2 Ni0.50'
_chemical_formula_weight         605.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Cl Ni'
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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   11.4154(6)
_cell_length_b                   12.6234(5)
_cell_length_c                   15.3280(8)
_cell_angle_alpha                66.945(4)
_cell_angle_beta                 85.853(4)
_cell_angle_gamma                71.589(4)
_cell_volume                     1925.00(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7420
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      27.8310
_cell_measurement_theta_min      2.1870
_exptl_absorpt_coefficient_mu    0.361
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.045
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.31
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13758
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.85
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -7.00   81.00   1.0000   16.6000
omega____ theta____ kappa____ phi______ frames
    -       27.5074   57.0000  -30.0000 88

#__ type_ start__ end____ width___ exp.time_
  2 omega   65.00  104.00   1.0000   16.6000
omega____ theta____ kappa____ phi______ frames
    -       27.5074   57.0000 -150.0000 39

#__ type_ start__ end____ width___ exp.time_
  3 omega   37.00  121.00   1.0000   16.6000
omega____ theta____ kappa____ phi______ frames
    -       27.5074  178.0000  120.0000 84

#__ type_ start__ end____ width___ exp.time_
  4 omega   67.00   93.00   1.0000   16.6000
omega____ theta____ kappa____ phi______ frames
    -       27.5074   38.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega  -44.00   62.00   1.0000   16.6000
omega____ theta____ kappa____ phi______ frames
    -       27.5074  -77.0000   90.0000 106

#__ type_ start__ end____ width___ exp.time_
  6 omega  -49.00   69.00   1.0000   16.6000
omega____ theta____ kappa____ phi______ frames
    -       27.5074  -77.0000 -180.0000 118
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0477007000
_diffrn_orient_matrix_UB_12      0.0047442000
_diffrn_orient_matrix_UB_13      -0.0322631000
_diffrn_orient_matrix_UB_21      -0.0368279000
_diffrn_orient_matrix_UB_22      -0.0030529000
_diffrn_orient_matrix_UB_23      -0.0337477000
_diffrn_orient_matrix_UB_31      -0.0259198000
_diffrn_orient_matrix_UB_32      0.0640559000
_diffrn_orient_matrix_UB_33      -0.0189274000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                7097
_reflns_number_total             8387
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         8387
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0610P)²+0.5281P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1204
_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
2.a Ternary CH refined with riding coordinates:
 C13(H13), C37(H37), C34(H34), C10(H10)
2.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C6(H6), C17(H17), C23(H23), C26(H26), C25(H25), C24(H24), C32(H32),
 C31(H31), C30(H30), C20(H20), C8(H8), C7(H7), C18(H18), C21(H21), C19(H19)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C39(H39A,H39B,H39C), C15(H15A,H15B,H15C), C35(H35A,H35B,
 H35C), C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C38(H38A,H38B,H38C), C36(H36A,
 H36B,H36C)
;
_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_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ni1 Ni 0.5000 0.5000 0.5000 0.01216(9) Uani 1 d . . 2 S T P
Cl1 Cl 0.66332(4) 0.54845(4) 0.43575(3) 0.02137(11) Uani 1 d . . 1 . . .
N1 N 0.31799(12) 0.73474(12) 0.37129(9) 0.0132(3) Uani 1 d . . 1 . . .
N2 N 0.25462(13) 0.69194(12) 0.26315(9) 0.0139(3) Uani 1 d . . 1 . . .
C1 C 0.39464(15) 0.61616(15) 0.38758(11) 0.0143(3) Uani 1 d . . 1 . . .
C2 C 0.35615(15) 0.59281(15) 0.31588(12) 0.0150(3) Uani 1 d . . 1 . . .
C3 C 0.23220(15) 0.77790(15) 0.29852(11) 0.0145(3) Uani 1 d . . 1 . . .
C22 C 0.40763(16) 0.48567(16) 0.29127(13) 0.0187(4) Uani 1 d . . 1 . . .
C16 C 0.12478(16) 0.89068(15) 0.27137(11) 0.0163(3) Uani 1 d . . 1 . . .
C28 C 0.17594(15) 0.69512(15) 0.19119(12) 0.0164(3) Uani 1 d . . 1 . . .
C33 C 0.09532(16) 0.62545(17) 0.22093(13) 0.0210(4) Uani 1 d . . 1 . . .
C9 C 0.24758(16) 0.83088(15) 0.48585(12) 0.0165(3) Uani 1 d . . 1 . . .
C27 C 0.44144(18) 0.36944(16) 0.36303(14) 0.0235(4) Uani 1 d . . 1 . . .
H27 H 0.4307 0.3597 0.4261 0.028 Uiso 1 calc . . 1 R . .
C4 C 0.33045(15) 0.81238(14) 0.41738(12) 0.0146(3) Uani 1 d . . 1 . . .
C5 C 0.41401(16) 0.87849(15) 0.38173(12) 0.0176(3) Uani 1 d . . 1 . . .
C6 C 0.40653(17) 0.97043(16) 0.41244(14) 0.0221(4) Uani 1 d . . 1 . . .
H6 H 0.4604 1.0160 0.3898 0.027 Uiso 1 calc . . 1 R . .
C17 C 0.00727(17) 0.88639(16) 0.25701(12) 0.0203(4) Uani 1 d . . 1 . . .
H17 H -0.0019 0.8139 0.2612 0.024 Uiso 1 calc . . 1 R . .
C29 C 0.18077(16) 0.77043(17) 0.09607(12) 0.0206(4) Uani 1 d . . 1 . . .
C13 C 0.50580(17) 0.85815(16) 0.30799(13) 0.0213(4) Uani 1 d . . 1 . . .
H13 H 0.5125 0.7798 0.3061 0.026 Uiso 1 calc . . 1 R . .
C23 C 0.4263(2) 0.49698(18) 0.19789(14) 0.0315(5) Uani 1 d . . 1 . . .
H23 H 0.4054 0.5737 0.1493 0.038 Uiso 1 calc . . 1 R . .
C26 C 0.4909(2) 0.26865(17) 0.34060(16) 0.0320(5) Uani 1 d . . 1 . . .
H26 H 0.5128 0.1917 0.3890 0.038 Uiso 1 calc . . 1 R . .
C14 C 0.4598(2) 0.95731(18) 0.20853(14) 0.0297(4) Uani 1 d . . 1 . . .
H14A H 0.3833 0.9534 0.1898 0.045 Uiso 1 calc . . 1 GR . .
H14B H 0.5204 0.9449 0.1638 0.045 Uiso 1 calc . . 1 GR . .
H14C H 0.4469 1.0355 0.2100 0.045 Uiso 1 calc . . 1 GR . .
C39 C 0.2045(2) 0.9781(2) 0.02403(15) 0.0394(5) Uani 1 d . . 1 . . .
H39A H 0.1490 1.0007 -0.0289 0.059 Uiso 1 calc . . 1 GR . .
H39B H 0.2640 1.0212 0.0040 0.059 Uiso 1 calc . . 1 GR . .
H39C H 0.1585 0.9982 0.0734 0.059 Uiso 1 calc . . 1 GR . .
C37 C 0.27154(19) 0.84188(18) 0.06153(13) 0.0275(4) Uani 1 d . . 1 . . .
H37 H 0.3276 0.8207 0.1155 0.033 Uiso 1 calc . . 1 R . .
C25 C 0.5080(2) 0.28041(19) 0.24803(17) 0.0401(6) Uani 1 d . . 1 . . .
H25 H 0.5408 0.2121 0.2337 0.048 Uiso 1 calc . . 1 R . .
C34 C 0.09169(19) 0.54003(18) 0.32289(14) 0.0285(4) Uani 1 d . . 1 . . .
H34 H 0.1505 0.5467 0.3625 0.034 Uiso 1 calc . . 1 R . .
C24 C 0.4758(2) 0.3955(2) 0.17608(17) 0.0448(6) Uani 1 d . . 1 . . .
H24 H 0.4874 0.4045 0.1132 0.054 Uiso 1 calc . . 1 R . .
C32 C 0.01422(19) 0.6371(2) 0.15140(16) 0.0318(5) Uani 1 d . . 1 . . .
H32 H -0.0408 0.5924 0.1685 0.038 Uiso 1 calc . . 1 R . .
C31 C 0.0140(2) 0.7134(2) 0.05796(16) 0.0406(6) Uani 1 d . . 1 . . .
H31 H -0.0422 0.7211 0.0131 0.049 Uiso 1 calc . . 1 R . .
C15 C 0.63461(18) 0.85448(19) 0.33409(16) 0.0309(5) Uani 1 d . . 1 . . .
H15A H 0.6323 0.9337 0.3281 0.046 Uiso 1 calc . . 1 GR . .
H15B H 0.6929 0.8293 0.2921 0.046 Uiso 1 calc . . 1 GR . .
H15C H 0.6593 0.7981 0.3984 0.046 Uiso 1 calc . . 1 GR . .
C30 C 0.09646(19) 0.7783(2) 0.03051(14) 0.0326(5) Uani 1 d . . 1 . . .
H30 H 0.0960 0.8284 -0.0330 0.039 Uiso 1 calc . . 1 R . .
C35 C 0.1312(2) 0.4086(2) 0.3301(2) 0.0462(6) Uani 1 d . . 1 . . .
H35A H 0.0698 0.3983 0.2973 0.069 Uiso 1 calc . . 1 GR . .
H35B H 0.1395 0.3544 0.3957 0.069 Uiso 1 calc . . 1 GR . .
H35C H 0.2090 0.3908 0.3019 0.069 Uiso 1 calc . . 1 GR . .
C20 C 0.03085(18) 1.10355(16) 0.24377(13) 0.0236(4) Uani 1 d . . 1 . . .
H20 H 0.0391 1.1766 0.2389 0.028 Uiso 1 calc . . 1 R . .
C8 C 0.24457(17) 0.92398(16) 0.51450(13) 0.0211(4) Uani 1 d . . 1 . . .
H8 H 0.1907 0.9382 0.5601 0.025 Uiso 1 calc . . 1 R . .
C7 C 0.32063(18) 0.99558(16) 0.47595(14) 0.0236(4) Uani 1 d . . 1 . . .
H7 H 0.3140 1.0604 0.4927 0.028 Uiso 1 calc . . 1 R . .
C18 C -0.09616(17) 0.98845(17) 0.23653(13) 0.0241(4) Uani 1 d . . 1 . . .
H18 H -0.1736 0.9838 0.2270 0.029 Uiso 1 calc . . 1 R . .
C12 C 0.19556(19) 0.68349(17) 0.63547(13) 0.0257(4) Uani 1 d . . 1 . . .
H12A H 0.2807 0.6341 0.6451 0.038 Uiso 1 calc . . 1 GR . .
H12B H 0.1440 0.6327 0.6618 0.038 Uiso 1 calc . . 1 GR . .
H12C H 0.1829 0.7390 0.6663 0.038 Uiso 1 calc . . 1 GR . .
C11 C 0.02601(17) 0.83366(18) 0.51126(14) 0.0252(4) Uani 1 d . . 1 . . .
H11A H 0.0099 0.8843 0.5467 0.038 Uiso 1 calc . . 1 GR . .
H11B H -0.0259 0.7826 0.5313 0.038 Uiso 1 calc . . 1 GR . .
H11C H 0.0088 0.8835 0.4448 0.038 Uiso 1 calc . . 1 GR . .
C21 C 0.13540(17) 1.00129(15) 0.26470(12) 0.0196(4) Uani 1 d . . 1 . . .
H21 H 0.2125 1.0066 0.2743 0.024 Uiso 1 calc . . 1 R . .
C19 C -0.08476(18) 1.09703(17) 0.23028(13) 0.0242(4) Uani 1 d . . 1 . . .
H19 H -0.1543 1.1651 0.2171 0.029 Uiso 1 calc . . 1 R . .
C10 C 0.16218(17) 0.75471(16) 0.52894(13) 0.0197(4) Uani 1 d . . 1 . . .
H10 H 0.1745 0.6967 0.4988 0.024 Uiso 1 calc . . 1 R . .
C38 C 0.3498(2) 0.8098(2) -0.01614(15) 0.0379(5) Uani 1 d . . 1 . . .
H38A H 0.3921 0.7242 0.0078 0.057 Uiso 1 calc . . 1 GR . .
H38B H 0.4092 0.8530 -0.0341 0.057 Uiso 1 calc . . 1 GR . .
H38C H 0.2968 0.8324 -0.0706 0.057 Uiso 1 calc . . 1 GR . .
C36 C -0.0373(2) 0.5718(2) 0.36110(17) 0.0406(5) Uani 1 d . . 1 . . .
H36A H -0.0565 0.6492 0.3655 0.061 Uiso 1 calc . . 1 GR . .
H36B H -0.0383 0.5110 0.4229 0.061 Uiso 1 calc . . 1 GR . .
H36C H -0.0976 0.5751 0.3188 0.061 Uiso 1 calc . . 1 GR . .


_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 Cl1 2.1915(4) . ?
Ni1 Cl1 2.1916(4) 2_666 ?
Ni1 C1 1.9424(16) 2_666 ?
Ni1 C1 1.9423(16) . ?
N1 C1 1.407(2) . ?
N1 C3 1.358(2) . ?
N1 C4 1.458(2) . ?
N2 C2 1.411(2) . ?
N2 C3 1.342(2) . ?
N2 C28 1.453(2) . ?
C1 C2 1.376(2) . ?
C2 C22 1.477(2) . ?
C3 C16 1.487(2) . ?
C22 C27 1.397(3) . ?
C22 C23 1.389(3) . ?
C16 C17 1.396(2) . ?
C16 C21 1.403(2) . ?
C28 C33 1.402(2) . ?
C28 C29 1.403(2) . ?
C33 C34 1.519(3) . ?
C33 C32 1.396(3) . ?
C9 C4 1.400(2) . ?
C9 C8 1.397(2) . ?
C9 C10 1.521(2) . ?
C27 C26 1.384(3) . ?
C4 C5 1.405(2) . ?
C5 C6 1.391(2) . ?
C5 C13 1.526(2) . ?
C6 C7 1.385(3) . ?
C17 C18 1.389(2) . ?
C29 C37 1.518(3) . ?
C29 C30 1.396(3) . ?
C13 C14 1.540(3) . ?
C13 C15 1.534(3) . ?
C23 C24 1.387(3) . ?
C26 C25 1.374(3) . ?
C39 C37 1.527(3) . ?
C37 C38 1.541(3) . ?
C25 C24 1.389(3) . ?
C34 C35 1.536(3) . ?
C34 C36 1.535(3) . ?
C32 C31 1.378(3) . ?
C31 C30 1.376(3) . ?
C20 C21 1.397(2) . ?
C20 C19 1.383(3) . ?
C8 C7 1.387(3) . ?
C18 C19 1.383(3) . ?
C12 C10 1.531(2) . ?
C11 C10 1.534(3) . ?

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 179.999(2) . 2_666 ?
C1 Ni1 Cl1 91.92(5) . . ?
C1 Ni1 Cl1 88.08(5) . 2_666 ?
C1 Ni1 Cl1 91.92(5) 2_666 2_666 ?
C1 Ni1 Cl1 88.08(5) 2_666 . ?
C1 Ni1 C1 179.999(2) . 2_666 ?
C1 N1 C4 126.97(13) . . ?
C3 N1 C1 112.08(13) . . ?
C3 N1 C4 120.70(13) . . ?
C2 N2 C28 126.01(13) . . ?
C3 N2 C2 108.78(13) . . ?
C3 N2 C28 124.71(14) . . ?
N1 C1 Ni1 127.96(12) . . ?
C2 C1 Ni1 127.22(12) . . ?
C2 C1 N1 103.34(14) . . ?
N2 C2 C22 121.89(14) . . ?
C1 C2 N2 109.11(14) . . ?
C1 C2 C22 128.99(15) . . ?
N1 C3 C16 126.70(15) . . ?
N2 C3 N1 106.53(14) . . ?
N2 C3 C16 126.34(15) . . ?
C27 C22 C2 119.92(16) . . ?
C23 C22 C2 121.69(16) . . ?
C23 C22 C27 118.37(17) . . ?
C17 C16 C3 119.53(15) . . ?
C17 C16 C21 118.01(16) . . ?
C21 C16 C3 122.36(16) . . ?
C33 C28 N2 118.04(15) . . ?
C33 C28 C29 123.04(16) . . ?
C29 C28 N2 118.89(15) . . ?
C28 C33 C34 123.91(16) . . ?
C32 C33 C28 116.91(17) . . ?
C32 C33 C34 119.18(17) . . ?
C4 C9 C10 122.77(15) . . ?
C8 C9 C4 117.55(16) . . ?
C8 C9 C10 119.68(16) . . ?
C26 C27 C22 120.26(19) . . ?
C9 C4 N1 118.81(15) . . ?
C9 C4 C5 122.50(15) . . ?
C5 C4 N1 118.09(15) . . ?
C4 C5 C13 123.00(15) . . ?
C6 C5 C4 117.36(16) . . ?
C6 C5 C13 119.55(16) . . ?
C7 C6 C5 121.41(17) . . ?
C18 C17 C16 121.13(17) . . ?
C28 C29 C37 123.96(16) . . ?
C30 C29 C28 116.89(17) . . ?
C30 C29 C37 119.14(17) . . ?
C5 C13 C14 110.80(15) . . ?
C5 C13 C15 111.47(16) . . ?
C15 C13 C14 109.92(16) . . ?
C24 C23 C22 120.96(19) . . ?
C25 C26 C27 121.07(19) . . ?
C29 C37 C39 111.11(17) . . ?
C29 C37 C38 111.40(17) . . ?
C39 C37 C38 109.72(16) . . ?
C26 C25 C24 119.25(19) . . ?
C33 C34 C35 110.06(18) . . ?
C33 C34 C36 111.91(17) . . ?
C36 C34 C35 109.62(18) . . ?
C23 C24 C25 120.1(2) . . ?
C31 C32 C33 121.30(19) . . ?
C30 C31 C32 120.44(19) . . ?
C31 C30 C29 121.36(19) . . ?
C19 C20 C21 120.57(17) . . ?
C7 C8 C9 121.00(17) . . ?
C6 C7 C8 119.94(16) . . ?
C19 C18 C17 120.43(18) . . ?
C20 C21 C16 120.43(17) . . ?
C20 C19 C18 119.44(17) . . ?
C9 C10 C12 109.79(15) . . ?
C9 C10 C11 111.31(14) . . ?
C12 C10 C11 110.63(15) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.338 0.162 0.000 432.0 68.0 ?

_olex2_date_sample_data_collection 2014-10-25
_olex2_submission_special_instructions 'No special instructions were received'
