data_he015
_audit_creation_date               2020-06-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/1'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic         
 '[5,15-dibromo-10,20-di(pentan-3-yl)porphyrinato]nickel(II)'
_chemical_formula_moiety           'C30 H30 Br2 N4 Ni'
_chemical_formula_sum              'C30 H30 Br2 N4 Ni'
_chemical_formula_weight           665.11
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 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'
 'Br' 'Br' -0.6763 1.2805
 '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'

_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             15
_space_group_name_H-M_alt          'C 1 2/c 1'
_space_group_name_Hall             '-C 2yc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                     44.0507(16)
_cell_length_b                     10.2192(4)
_cell_length_c                     11.8461(4)
_cell_angle_alpha                  90
_cell_angle_beta                   91.771(3)
_cell_angle_gamma                  90
_cell_volume                       5330.1(3)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      9909
_cell_measurement_temperature      100(2)
_cell_measurement_theta_max        67.00
_cell_measurement_theta_min        4.02
_shelx_estimated_absorpt_T_max     0.796
_shelx_estimated_absorpt_T_min     0.286
_exptl_absorpt_coefficient_mu      4.768
_exptl_absorpt_correction_T_max    0.7965
_exptl_absorpt_correction_T_min    0.2862
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     'Program Sadabs'
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              red
_exptl_crystal_colour_primary      red
_exptl_crystal_density_diffrn      1.658
_exptl_crystal_density_meas        .
_exptl_crystal_density_method      'not measured'
_exptl_crystal_description         plate
_exptl_crystal_F_000               2688
_exptl_crystal_size_max            0.35
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.05
_exptl_special_details
;
 ? 
;
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0810
_diffrn_reflns_av_unetI/netI       0.0474
_diffrn_reflns_Laue_measured_fraction_full  0.971
_diffrn_reflns_Laue_measured_fraction_max  0.971
_diffrn_reflns_limit_h_max         52
_diffrn_reflns_limit_h_min         -49
_diffrn_reflns_limit_k_max         12
_diffrn_reflns_limit_k_min         -9
_diffrn_reflns_limit_l_max         13
_diffrn_reflns_limit_l_min         -14
_diffrn_reflns_number              18037
_diffrn_reflns_point_group_measured_fraction_full  0.971
_diffrn_reflns_point_group_measured_fraction_max  0.971
_diffrn_reflns_theta_full          66.994
_diffrn_reflns_theta_max           66.994
_diffrn_reflns_theta_min           2.007
_diffrn_ambient_temperature        100.15
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.971
_diffrn_measured_fraction_theta_max  0.971
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     ?
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  4210
_reflns_number_total               4611
_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         'Bruker SAINT'
_computing_data_collection         'Bruker APEX2'
_computing_data_reduction          'Bruker SAINT'
_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      'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max           1.169
_refine_diff_density_min           -1.530
_refine_diff_density_rms           0.121
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.032
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       348
_refine_ls_number_reflns           4611
_refine_ls_number_restraints       18
_refine_ls_R_factor_all            0.0476
_refine_ls_R_factor_gt             0.0443
_refine_ls_restrained_S_all        1.030
_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)+(0.0736P)²+20.0009P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1181
_refine_ls_wR_factor_ref           0.1209
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C106 \\sim C105 \\sim C104: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002
3. Others
 Fixed Sof: H10F(0.5) H10G(0.5) H10H(0.5) H10I(0.5) C105(0.5) H10J(0.5)
 H10K(0.5) H10L(0.5) C106(0.5) H10M(0.5) H10N(0.5) H10O(0.5)
4.a Ternary CH refined with riding coordinates:
 C101(H101), C201(H201)
4.b Secondary CH2 refined with riding coordinates:
 C102(H10A,H10B), C104(H10F,H10G), C104(H10H,H10I), C202(H20A,H20B), C204(H20F,
 H20G)
4.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C12(H12), C13(H13), C17(H17), C18(H18), C2(H2), C3(H3)
4.d Idealised Me refined as rotating group:
 C103(H10C,H10D,H10E), C105(H10J,H10K,H10L), C106(H10M,H10N,H10O), C203(H20C,
 H20D,H20E), C205(H20H,H20I,H20J)
;
_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 0.12370(2) 0.24209(5) 0.06298(4) 0.01115(16) Uani 1 1 d . . . . .
 N22 N 0.13072(6) 0.1142(3) 0.1784(2) 0.0136(6) Uani 1 1 d . . . . .
 N23 N 0.08302(6) 0.2599(3) 0.1113(2) 0.0140(6) Uani 1 1 d . . . . .
 N24 N 0.11607(6) 0.3611(3) -0.0593(2) 0.0138(6) Uani 1 1 d . . . . .
 N21 N 0.16473(6) 0.2259(3) 0.0157(2) 0.0124(5) Uani 1 1 d . . . . .
 C6 C 0.15314(8) 0.0200(3) 0.1807(3) 0.0157(7) Uani 1 1 d . . . . .
 C7 C 0.14974(8) -0.0661(4) 0.2741(3) 0.0220(8) Uani 1 1 d . . . . .
 H7 H 0.161696 -0.141161 0.291696 0.026 Uiso 1 1 calc R . . . .
 C8 C 0.12619(8) -0.0200(4) 0.3325(3) 0.0241(8) Uani 1 1 d . . . . .
 H8 H 0.119174 -0.054399 0.401443 0.029 Uiso 1 1 calc R . . . .
 C9 C 0.11366(8) 0.0895(3) 0.2725(3) 0.0174(7) Uani 1 1 d . . . . .
 C10 C 0.08668(8) 0.1535(3) 0.2980(3) 0.0167(7) Uani 1 1 d . . . . .
 C11 C 0.07163(8) 0.2271(3) 0.2157(3) 0.0156(7) Uani 1 1 d . . . . .
 C12 C 0.04027(8) 0.2638(3) 0.2188(3) 0.0200(7) Uani 1 1 d . . . . .
 H12 H 0.027581 0.256119 0.281863 0.024 Uiso 1 1 calc R . . . .
 C13 C 0.03199(8) 0.3111(3) 0.1161(3) 0.0208(7) Uani 1 1 d . . . . .
 H13 H 0.012237 0.339088 0.092406 0.025 Uiso 1 1 calc R . . . .
 C14 C 0.05868(8) 0.3114(3) 0.0494(3) 0.0168(7) Uani 1 1 d . . . . .
 C15 C 0.06102(8) 0.3620(3) -0.0572(3) 0.0177(7) Uani 1 1 d . . . . .
 C16 C 0.08796(8) 0.3907(3) -0.1087(3) 0.0167(7) Uani 1 1 d . . . . .
 C17 C 0.09162(8) 0.4692(4) -0.2064(3) 0.0196(7) Uani 1 1 d . . . . .
 H17 H 0.075888 0.497194 -0.257495 0.024 Uiso 1 1 calc R . . . .
 C18 C 0.12116(8) 0.4967(4) -0.2133(3) 0.0194(7) Uani 1 1 d . . . . .
 H18 H 0.130138 0.551143 -0.268044 0.023 Uiso 1 1 calc R . . . .
 C19 C 0.13697(8) 0.4282(3) -0.1223(3) 0.0152(7) Uani 1 1 d . . . . .
 C20 C 0.16812(8) 0.4184(3) -0.1088(3) 0.0146(7) Uani 1 1 d . . . . .
 C1 C 0.18073(7) 0.3135(3) -0.0491(3) 0.0134(6) Uani 1 1 d . . . . .
 C2 C 0.21103(8) 0.2637(3) -0.0631(3) 0.0165(7) Uani 1 1 d . . . . .
 H2 H 0.226934 0.306784 -0.100711 0.020 Uiso 1 1 calc R . . . .
 C3 C 0.21274(8) 0.1456(3) -0.0137(3) 0.0164(7) Uani 1 1 d . . . . .
 H3 H 0.229602 0.087675 -0.013409 0.020 Uiso 1 1 calc R . . . .
 C4 C 0.18422(8) 0.1237(3) 0.0388(3) 0.0144(7) Uani 1 1 d . . . . .
 C5 C 0.17771(7) 0.0216(3) 0.1104(3) 0.0150(7) Uani 1 1 d . . . . .
 Br2 Br 0.02437(2) 0.41101(5) -0.13408(4) 0.03465(16) Uani 1 1 d . . . . .
 Br1 Br 0.20646(2) -0.11568(4) 0.12592(3) 0.02254(14) Uani 1 1 d . . . . .
 C101 C 0.07141(9) 0.1307(4) 0.4111(3) 0.0260(8) Uani 1 1 d . . . . .
 H101 H 0.055618 0.200836 0.414133 0.031 Uiso 1 1 calc R . . . .
 C102 C 0.09126(12) 0.1536(5) 0.5155(4) 0.0443(12) Uani 1 1 d . . . . .
 H10A H 0.078860 0.139149 0.582665 0.053 Uiso 1 1 calc R . . . .
 H10B H 0.107625 0.087121 0.517356 0.053 Uiso 1 1 calc R . . . .
 C103 C 0.10530(15) 0.2838(6) 0.5249(4) 0.0595(15) Uani 1 1 d . . . . .
 H10C H 0.117928 0.288388 0.594393 0.089 Uiso 1 1 calc GR . . . .
 H10D H 0.089380 0.350673 0.527043 0.089 Uiso 1 1 calc GR . . . .
 H10E H 0.117955 0.299195 0.459625 0.089 Uiso 1 1 calc GR . . . .
 C104 C 0.05331(13) 0.0035(6) 0.4121(5) 0.0558(12) Uani 1 1 d . U . . .
 H10F H 0.046833 -0.017446 0.333397 0.067 Uiso 0.5 1 calc R . P A 1
 H10G H 0.067049 -0.067493 0.438796 0.067 Uiso 0.5 1 calc R . P A 1
 H10H H 0.068350 -0.066892 0.427123 0.067 Uiso 0.5 1 calc R . P B 2
 H10I H 0.040656 0.008014 0.479619 0.067 Uiso 0.5 1 calc R . P B 2
 C105 C 0.0264(3) 0.0023(11) 0.4815(10) 0.0573(14) Uani 0.5 1 d . U P C 1
 H10J H 0.013444 0.077134 0.461308 0.086 Uiso 0.5 1 calc GR . P C 1
 H10K H 0.032691 0.008034 0.561394 0.086 Uiso 0.5 1 calc GR . P C 1
 H10L H 0.015106 -0.079114 0.468124 0.086 Uiso 0.5 1 calc GR . P C 1
 C106 C 0.0343(3) -0.0423(11) 0.3252(10) 0.0566(14) Uani 0.5 1 d . U P C 2
 H10M H 0.028372 -0.132682 0.341064 0.085 Uiso 0.5 1 calc GR . P C 2
 H10N H 0.045019 -0.039292 0.253917 0.085 Uiso 0.5 1 calc GR . P C 2
 H10O H 0.016128 0.012833 0.319133 0.085 Uiso 0.5 1 calc GR . P C 2
 C201 C 0.18927(8) 0.5126(3) -0.1691(3) 0.0161(7) Uani 1 1 d . . . . .
 H201 H 0.210179 0.494879 -0.137561 0.019 Uiso 1 1 calc R . . . .
 C202 C 0.18225(8) 0.6562(3) -0.1401(3) 0.0206(7) Uani 1 1 d . . . . .
 H20A H 0.162917 0.682020 -0.178686 0.025 Uiso 1 1 calc R . . . .
 H20B H 0.179527 0.663787 -0.057680 0.025 Uiso 1 1 calc R . . . .
 C203 C 0.20727(9) 0.7499(4) -0.1747(3) 0.0243(8) Uani 1 1 d . . . . .
 H20C H 0.202033 0.839165 -0.152342 0.036 Uiso 1 1 calc GR . . . .
 H20D H 0.209336 0.746247 -0.256804 0.036 Uiso 1 1 calc GR . . . .
 H20E H 0.226521 0.724313 -0.137302 0.036 Uiso 1 1 calc GR . . . .
 C204 C 0.19043(8) 0.4859(4) -0.2987(3) 0.0197(7) Uani 1 1 d . . . . .
 H20F H 0.179034 0.404593 -0.316500 0.024 Uiso 1 1 calc R . . . .
 H20G H 0.180210 0.558627 -0.339869 0.024 Uiso 1 1 calc R . . . .
 C205 C 0.22251(8) 0.4721(4) -0.3400(3) 0.0251(8) Uani 1 1 d . . . . .
 H20H H 0.221808 0.455057 -0.421486 0.038 Uiso 1 1 calc GR . . . .
 H20I H 0.232668 0.399151 -0.300676 0.038 Uiso 1 1 calc GR . . . .
 H20J H 0.233780 0.553160 -0.324674 0.038 Uiso 1 1 calc 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 N22 1.910(3) . ?
 Ni1 N23 1.907(3) . ?
 Ni1 N24 1.913(3) . ?
 Ni1 N21 1.916(3) . ?
 N22 C6 1.379(4) . ?
 N22 C9 1.386(4) . ?
 N23 C11 1.389(4) . ?
 N23 C14 1.384(4) . ?
 N24 C16 1.386(4) . ?
 N24 C19 1.384(4) . ?
 N21 C1 1.386(4) . ?
 N21 C4 1.374(4) . ?
 C6 C7 1.424(5) . ?
 C6 C5 1.386(5) . ?
 C7 H7 0.9500 . ?
 C7 C8 1.350(5) . ?
 C8 H8 0.9500 . ?
 C8 C9 1.427(5) . ?
 C9 C10 1.398(5) . ?
 C10 C11 1.384(5) . ?
 C10 C101 1.536(5) . ?
 C11 C12 1.433(5) . ?
 C12 H12 0.9500 . ?
 C12 C13 1.349(5) . ?
 C13 H13 0.9500 . ?
 C13 C14 1.437(5) . ?
 C14 C15 1.371(5) . ?
 C15 C16 1.383(5) . ?
 C15 Br2 1.896(3) . ?
 C16 C17 1.422(5) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.336(5) . ?
 C18 H18 0.9500 . ?
 C18 C19 1.446(5) . ?
 C19 C20 1.380(5) . ?
 C20 C1 1.391(5) . ?
 C20 C201 1.532(5) . ?
 C1 C2 1.443(5) . ?
 C2 H2 0.9500 . ?
 C2 C3 1.342(5) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.437(5) . ?
 C4 C5 1.380(5) . ?
 C5 Br1 1.895(3) . ?
 C101 H101 1.0000 . ?
 C101 C102 1.510(6) . ?
 C101 C104 1.526(6) . ?
 C102 H10A 0.9900 . ?
 C102 H10B 0.9900 . ?
 C102 C103 1.471(8) . ?
 C103 H10C 0.9800 . ?
 C103 H10D 0.9800 . ?
 C103 H10E 0.9800 . ?
 C104 H10F 0.9900 . ?
 C104 H10G 0.9900 . ?
 C104 H10H 0.9900 . ?
 C104 H10I 0.9900 . ?
 C104 C105 1.462(11) . ?
 C104 C106 1.388(13) . ?
 C105 H10J 0.9800 . ?
 C105 H10K 0.9800 . ?
 C105 H10L 0.9800 . ?
 C106 H10M 0.9800 . ?
 C106 H10N 0.9800 . ?
 C106 H10O 0.9800 . ?
 C201 H201 1.0000 . ?
 C201 C202 1.540(5) . ?
 C201 C204 1.561(5) . ?
 C202 H20A 0.9900 . ?
 C202 H20B 0.9900 . ?
 C202 C203 1.526(5) . ?
 C203 H20C 0.9800 . ?
 C203 H20D 0.9800 . ?
 C203 H20E 0.9800 . ?
 C204 H20F 0.9900 . ?
 C204 H20G 0.9900 . ?
 C204 C205 1.516(5) . ?
 C205 H20H 0.9800 . ?
 C205 H20I 0.9800 . ?
 C205 H20J 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
 N22 Ni1 N24 176.31(12) . . ?
 N22 Ni1 N21 90.97(12) . . ?
 N23 Ni1 N22 89.03(12) . . ?
 N23 Ni1 N24 91.25(12) . . ?
 N23 Ni1 N21 179.30(12) . . ?
 N24 Ni1 N21 88.80(11) . . ?
 C6 N22 Ni1 126.3(2) . . ?
 C6 N22 C9 105.2(3) . . ?
 C9 N22 Ni1 128.4(2) . . ?
 C11 N23 Ni1 127.8(2) . . ?
 C14 N23 Ni1 126.6(2) . . ?
 C14 N23 C11 105.6(3) . . ?
 C16 N24 Ni1 126.3(2) . . ?
 C19 N24 Ni1 128.2(2) . . ?
 C19 N24 C16 105.4(3) . . ?
 C1 N21 Ni1 127.3(2) . . ?
 C4 N21 Ni1 126.6(2) . . ?
 C4 N21 C1 106.0(3) . . ?
 N22 C6 C7 110.8(3) . . ?
 N22 C6 C5 123.5(3) . . ?
 C5 C6 C7 125.2(3) . . ?
 C6 C7 H7 126.8 . . ?
 C8 C7 C6 106.4(3) . . ?
 C8 C7 H7 126.8 . . ?
 C7 C8 H8 126.0 . . ?
 C7 C8 C9 108.1(3) . . ?
 C9 C8 H8 126.0 . . ?
 N22 C9 C8 109.4(3) . . ?
 N22 C9 C10 125.0(3) . . ?
 C10 C9 C8 125.3(3) . . ?
 C9 C10 C101 121.0(3) . . ?
 C11 C10 C9 119.6(3) . . ?
 C11 C10 C101 119.0(3) . . ?
 N23 C11 C12 109.5(3) . . ?
 C10 C11 N23 125.4(3) . . ?
 C10 C11 C12 124.4(3) . . ?
 C11 C12 H12 126.1 . . ?
 C13 C12 C11 107.7(3) . . ?
 C13 C12 H12 126.1 . . ?
 C12 C13 H13 126.5 . . ?
 C12 C13 C14 107.1(3) . . ?
 C14 C13 H13 126.5 . . ?
 N23 C14 C13 110.0(3) . . ?
 C15 C14 N23 123.5(3) . . ?
 C15 C14 C13 126.4(3) . . ?
 C14 C15 C16 125.2(3) . . ?
 C14 C15 Br2 117.1(3) . . ?
 C16 C15 Br2 117.5(3) . . ?
 N24 C16 C17 110.1(3) . . ?
 C15 C16 N24 122.4(3) . . ?
 C15 C16 C17 126.8(3) . . ?
 C16 C17 H17 126.2 . . ?
 C18 C17 C16 107.7(3) . . ?
 C18 C17 H17 126.2 . . ?
 C17 C18 H18 126.3 . . ?
 C17 C18 C19 107.5(3) . . ?
 C19 C18 H18 126.3 . . ?
 N24 C19 C18 109.2(3) . . ?
 C20 C19 N24 125.3(3) . . ?
 C20 C19 C18 125.1(3) . . ?
 C19 C20 C1 119.6(3) . . ?
 C19 C20 C201 121.2(3) . . ?
 C1 C20 C201 118.9(3) . . ?
 N21 C1 C20 125.3(3) . . ?
 N21 C1 C2 108.9(3) . . ?
 C20 C1 C2 124.7(3) . . ?
 C1 C2 H2 126.1 . . ?
 C3 C2 C1 107.8(3) . . ?
 C3 C2 H2 126.1 . . ?
 C2 C3 H3 126.5 . . ?
 C2 C3 C4 106.9(3) . . ?
 C4 C3 H3 126.5 . . ?
 N21 C4 C3 110.1(3) . . ?
 N21 C4 C5 123.8(3) . . ?
 C5 C4 C3 125.8(3) . . ?
 C6 C5 Br1 117.7(2) . . ?
 C4 C5 C6 124.0(3) . . ?
 C4 C5 Br1 117.9(3) . . ?
 C10 C101 H101 104.2 . . ?
 C102 C101 C10 115.7(3) . . ?
 C102 C101 H101 104.2 . . ?
 C102 C101 C104 114.5(4) . . ?
 C104 C101 C10 112.3(4) . . ?
 C104 C101 H101 104.2 . . ?
 C101 C102 H10A 108.4 . . ?
 C101 C102 H10B 108.4 . . ?
 H10A C102 H10B 107.4 . . ?
 C103 C102 C101 115.7(4) . . ?
 C103 C102 H10A 108.4 . . ?
 C103 C102 H10B 108.4 . . ?
 C102 C103 H10C 109.5 . . ?
 C102 C103 H10D 109.5 . . ?
 C102 C103 H10E 109.5 . . ?
 H10C C103 H10D 109.5 . . ?
 H10C C103 H10E 109.5 . . ?
 H10D C103 H10E 109.5 . . ?
 C101 C104 H10F 108.2 . . ?
 C101 C104 H10G 108.2 . . ?
 C101 C104 H10H 105.9 . . ?
 C101 C104 H10I 105.9 . . ?
 H10F C104 H10G 107.4 . . ?
 H10H C104 H10I 106.2 . . ?
 C105 C104 C101 116.4(6) . . ?
 C105 C104 H10F 108.2 . . ?
 C105 C104 H10G 108.2 . . ?
 C106 C104 C101 125.8(6) . . ?
 C106 C104 H10H 105.9 . . ?
 C106 C104 H10I 105.9 . . ?
 C104 C105 H10J 109.5 . . ?
 C104 C105 H10K 109.5 . . ?
 C104 C105 H10L 109.5 . . ?
 H10J C105 H10K 109.5 . . ?
 H10J C105 H10L 109.5 . . ?
 H10K C105 H10L 109.5 . . ?
 C104 C106 H10M 109.5 . . ?
 C104 C106 H10N 109.5 . . ?
 C104 C106 H10O 109.5 . . ?
 H10M C106 H10N 109.5 . . ?
 H10M C106 H10O 109.5 . . ?
 H10N C106 H10O 109.5 . . ?
 C20 C201 H201 106.1 . . ?
 C20 C201 C202 111.4(3) . . ?
 C20 C201 C204 112.8(3) . . ?
 C202 C201 H201 106.1 . . ?
 C202 C201 C204 113.5(3) . . ?
 C204 C201 H201 106.1 . . ?
 C201 C202 H20A 109.1 . . ?
 C201 C202 H20B 109.1 . . ?
 H20A C202 H20B 107.8 . . ?
 C203 C202 C201 112.7(3) . . ?
 C203 C202 H20A 109.1 . . ?
 C203 C202 H20B 109.1 . . ?
 C202 C203 H20C 109.5 . . ?
 C202 C203 H20D 109.5 . . ?
 C202 C203 H20E 109.5 . . ?
 H20C C203 H20D 109.5 . . ?
 H20C C203 H20E 109.5 . . ?
 H20D C203 H20E 109.5 . . ?
 C201 C204 H20F 108.9 . . ?
 C201 C204 H20G 108.9 . . ?
 H20F C204 H20G 107.8 . . ?
 C205 C204 C201 113.2(3) . . ?
 C205 C204 H20F 108.9 . . ?
 C205 C204 H20G 108.9 . . ?
 C204 C205 H20H 109.5 . . ?
 C204 C205 H20I 109.5 . . ?
 C204 C205 H20J 109.5 . . ?
 H20H C205 H20I 109.5 . . ?
 H20H C205 H20J 109.5 . . ?
 H20I C205 H20J 109.5 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Ni1 N22 C6 C7 -174.4(2) . . . . ?
 Ni1 N22 C6 C5 13.8(5) . . . . ?
 Ni1 N22 C9 C8 176.5(2) . . . . ?
 Ni1 N22 C9 C10 2.4(5) . . . . ?
 Ni1 N23 C11 C10 -12.1(5) . . . . ?
 Ni1 N23 C11 C12 176.5(2) . . . . ?
 Ni1 N23 C14 C13 -178.5(2) . . . . ?
 Ni1 N23 C14 C15 -2.3(5) . . . . ?
 Ni1 N24 C16 C15 16.7(5) . . . . ?
 Ni1 N24 C16 C17 -172.2(2) . . . . ?
 Ni1 N24 C19 C18 174.2(2) . . . . ?
 Ni1 N24 C19 C20 1.4(5) . . . . ?
 Ni1 N21 C1 C20 -12.4(5) . . . . ?
 Ni1 N21 C1 C2 179.1(2) . . . . ?
 Ni1 N21 C4 C3 178.5(2) . . . . ?
 Ni1 N21 C4 C5 -6.7(5) . . . . ?
 N22 C6 C7 C8 -3.3(4) . . . . ?
 N22 C6 C5 C4 6.9(5) . . . . ?
 N22 C6 C5 Br1 179.7(2) . . . . ?
 N22 C9 C10 C11 14.6(5) . . . . ?
 N22 C9 C10 C101 -172.7(3) . . . . ?
 N23 C11 C12 C13 3.5(4) . . . . ?
 N23 C14 C15 C16 -12.4(6) . . . . ?
 N23 C14 C15 Br2 173.6(2) . . . . ?
 N24 C16 C17 C18 -4.5(4) . . . . ?
 N24 C19 C20 C1 16.7(5) . . . . ?
 N24 C19 C20 C201 -169.9(3) . . . . ?
 N21 C1 C2 C3 3.4(4) . . . . ?
 N21 C4 C5 C6 -10.6(5) . . . . ?
 N21 C4 C5 Br1 176.7(2) . . . . ?
 C6 N22 C9 C8 0.6(4) . . . . ?
 C6 N22 C9 C10 -173.5(3) . . . . ?
 C6 C7 C8 C9 3.5(4) . . . . ?
 C7 C6 C5 C4 -163.8(3) . . . . ?
 C7 C6 C5 Br1 9.0(5) . . . . ?
 C7 C8 C9 N22 -2.7(4) . . . . ?
 C7 C8 C9 C10 171.4(4) . . . . ?
 C8 C9 C10 C11 -158.5(3) . . . . ?
 C8 C9 C10 C101 14.1(6) . . . . ?
 C9 N22 C6 C7 1.6(4) . . . . ?
 C9 N22 C6 C5 -170.2(3) . . . . ?
 C9 C10 C11 N23 -9.7(5) . . . . ?
 C9 C10 C11 C12 160.4(3) . . . . ?
 C9 C10 C101 C102 54.5(5) . . . . ?
 C9 C10 C101 C104 -79.5(5) . . . . ?
 C10 C11 C12 C13 -167.9(3) . . . . ?
 C10 C101 C102 C103 56.1(6) . . . . ?
 C10 C101 C104 C105 -148.6(7) . . . . ?
 C10 C101 C104 C106 -43.1(10) . . . . ?
 C11 N23 C14 C13 0.3(4) . . . . ?
 C11 N23 C14 C15 176.5(3) . . . . ?
 C11 C10 C101 C102 -132.8(4) . . . . ?
 C11 C10 C101 C104 93.2(5) . . . . ?
 C11 C12 C13 C14 -3.2(4) . . . . ?
 C12 C13 C14 N23 1.9(4) . . . . ?
 C12 C13 C14 C15 -174.2(3) . . . . ?
 C13 C14 C15 C16 163.1(4) . . . . ?
 C13 C14 C15 Br2 -10.9(5) . . . . ?
 C14 N23 C11 C10 169.1(3) . . . . ?
 C14 N23 C11 C12 -2.3(4) . . . . ?
 C14 C15 C16 N24 5.0(6) . . . . ?
 C14 C15 C16 C17 -164.6(4) . . . . ?
 C15 C16 C17 C18 166.2(3) . . . . ?
 C16 N24 C19 C18 -1.6(4) . . . . ?
 C16 N24 C19 C20 -174.3(3) . . . . ?
 C16 C17 C18 C19 3.4(4) . . . . ?
 C17 C18 C19 N24 -1.2(4) . . . . ?
 C17 C18 C19 C20 171.6(3) . . . . ?
 C18 C19 C20 C1 -154.8(3) . . . . ?
 C18 C19 C20 C201 18.5(5) . . . . ?
 C19 N24 C16 C15 -167.5(3) . . . . ?
 C19 N24 C16 C17 3.6(4) . . . . ?
 C19 C20 C1 N21 -11.2(5) . . . . ?
 C19 C20 C1 C2 155.6(3) . . . . ?
 C19 C20 C201 C202 56.6(4) . . . . ?
 C19 C20 C201 C204 -72.4(4) . . . . ?
 C20 C1 C2 C3 -165.2(3) . . . . ?
 C20 C201 C202 C203 166.1(3) . . . . ?
 C20 C201 C204 C205 -128.4(3) . . . . ?
 C1 N21 C4 C3 -1.1(3) . . . . ?
 C1 N21 C4 C5 173.7(3) . . . . ?
 C1 C20 C201 C202 -130.0(3) . . . . ?
 C1 C20 C201 C204 101.0(4) . . . . ?
 C1 C2 C3 C4 -3.9(4) . . . . ?
 C2 C3 C4 N21 3.2(4) . . . . ?
 C2 C3 C4 C5 -171.5(3) . . . . ?
 C3 C4 C5 C6 163.4(3) . . . . ?
 C3 C4 C5 Br1 -9.3(5) . . . . ?
 C4 N21 C1 C20 167.2(3) . . . . ?
 C4 N21 C1 C2 -1.3(3) . . . . ?
 C5 C6 C7 C8 168.4(3) . . . . ?
 Br2 C15 C16 N24 179.0(2) . . . . ?
 Br2 C15 C16 C17 9.4(5) . . . . ?
 C101 C10 C11 N23 177.4(3) . . . . ?
 C101 C10 C11 C12 -12.4(5) . . . . ?
 C102 C101 C104 C105 76.9(8) . . . . ?
 C102 C101 C104 C106 -177.6(8) . . . . ?
 C104 C101 C102 C103 -171.0(5) . . . . ?
 C201 C20 C1 N21 175.3(3) . . . . ?
 C201 C20 C1 C2 -17.9(5) . . . . ?
 C202 C201 C204 C205 103.7(4) . . . . ?
 C204 C201 C202 C203 -65.2(4) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
_vrf_PLAT029_he015
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.971 Why?  
RESPONSE: This is due to weak high angle data.
;
_vrf_PLAT220_he015
;
PROBLEM: NonSolvent Resd 1  C   Ueq(max) / Ueq(min) Range        4.5 Ratio 
RESPONSE: This is due to disordered in the di(pentan-3-yl) moiety.
;
_vrf_PLAT222_he015
;
PROBLEM: NonSolvent Resd 1  H   Uiso(max)/Uiso(min) Range        4.7 Ratio 
RESPONSE: This is due to disordered in the di(pentan-3-yl) moiety.
;
_vrf_PLAT911_he015
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.597       116 Report
RESPONSE: The structure was collected to 97% completeness resulting in 
the missing reflections.
;
