# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# 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_mo_ts195_merna
_database_code_depnum_ccdc_archive 'CCDC 1810825'
_audit_update_record             
;
2017-12-12 deposited with the CCDC.
2018-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H42 Br2 F22 N2 Ni'
_chemical_formula_sum            'C40 H42 Br2 F22 N2 Ni'
_chemical_formula_weight         1187.28
_chemical_compound_source        'synthesized by the authors'

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   13.1834(5)
_cell_length_b                   34.0491(13)
_cell_length_c                   10.3637(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4652.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9772
_cell_measurement_theta_min      2.4998
_cell_measurement_theta_max      27.4346

_exptl_crystal_description       bar
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_F_000             2368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.319
_exptl_crystal_size_min          0.207
_exptl_absorpt_coefficient_mu    2.255
_shelx_estimated_absorpt_T_min   0.507
_shelx_estimated_absorpt_T_max   0.652
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_T_max  0.65
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS  micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48252
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.500
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5419
_reflns_number_gt                4877
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.4'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0333P)²+5.6059P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0044(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5419
_refine_ls_number_parameters     313
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0824
_refine_ls_wR_factor_gt          0.0800
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.000
_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_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 0.26156(3) 0.750000 0.27999(4) 0.02323(10) Uani 1 2 d S T P . .
N1 N 0.17290(12) 0.71207(5) 0.37566(15) 0.0170(3) Uani 1 1 d . . . . .
Br1 Br 0.23350(2) 0.750000 0.05657(3) 0.03282(10) Uani 1 2 d S T P . .
Br2 Br 0.42993(2) 0.750000 0.34888(3) 0.03209(10) Uani 1 2 d S T P . .
C1 C 0.09508(14) 0.72785(6) 0.42858(18) 0.0187(4) Uani 1 1 d . . . . .
C2 C 0.01215(16) 0.70662(6) 0.4970(2) 0.0301(5) Uani 1 1 d . . . . .
H2A H 0.023009 0.678239 0.489540 0.045 Uiso 1 1 calc R U . . .
H2B H -0.053237 0.713550 0.458249 0.045 Uiso 1 1 calc R U . . .
H2C H 0.012154 0.714117 0.588333 0.045 Uiso 1 1 calc R U . . .
C3 C 0.19361(14) 0.67054(5) 0.38840(18) 0.0177(4) Uani 1 1 d . . . . .
C4 C 0.16295(15) 0.64479(6) 0.29045(19) 0.0202(4) Uani 1 1 d . . . . .
C5 C 0.18838(16) 0.60532(6) 0.3045(2) 0.0227(4) Uani 1 1 d . . . . .
H5 H 0.168109 0.587229 0.239664 0.027 Uiso 1 1 calc R U . . .
C6 C 0.24249(15) 0.59153(6) 0.4104(2) 0.0222(4) Uani 1 1 d . . . . .
C7 C 0.27090(15) 0.61787(6) 0.50578(19) 0.0226(4) Uani 1 1 d . . . . .
H7 H 0.307476 0.608509 0.578526 0.027 Uiso 1 1 calc R U . . .
C8 C 0.24728(14) 0.65784(6) 0.49795(19) 0.0207(4) Uani 1 1 d . . . . .
C9 C 0.09827(17) 0.65774(6) 0.1774(2) 0.0258(4) Uani 1 1 d . . . . .
H9 H 0.099186 0.687087 0.174133 0.031 Uiso 1 1 calc R U . . .
C10 C -0.01195(19) 0.64443(8) 0.2007(3) 0.0402(6) Uani 1 1 d . . . . .
H10A H -0.013948 0.615806 0.210167 0.060 Uiso 1 1 calc R U . . .
H10B H -0.054134 0.652270 0.127226 0.060 Uiso 1 1 calc R U . . .
H10C H -0.037868 0.656763 0.279537 0.060 Uiso 1 1 calc R U . . .
C11 C 0.1389(2) 0.64228(9) 0.0492(2) 0.0464(7) Uani 1 1 d . . . . .
H11A H 0.210449 0.649562 0.040150 0.070 Uiso 1 1 calc R U . . .
H11B H 0.099836 0.653740 -0.021959 0.070 Uiso 1 1 calc R U . . .
H11C H 0.132428 0.613614 0.046933 0.070 Uiso 1 1 calc R U . . .
C12 C 0.27624(17) 0.68529(6) 0.6082(2) 0.0273(5) Uani 1 1 d . . . . .
H12 H 0.258373 0.712655 0.581510 0.033 Uiso 1 1 calc R U . . .
C13 C 0.2147(2) 0.67548(9) 0.7300(2) 0.0422(6) Uani 1 1 d . . . . .
H13A H 0.142173 0.676042 0.709646 0.063 Uiso 1 1 calc R U . . .
H13B H 0.229450 0.694897 0.797288 0.063 Uiso 1 1 calc R U . . .
H13C H 0.233417 0.649248 0.760867 0.063 Uiso 1 1 calc R U . . .
C14 C 0.38973(19) 0.68445(8) 0.6389(2) 0.0360(5) Uani 1 1 d . . . . .
H14A H 0.409646 0.657750 0.663449 0.054 Uiso 1 1 calc R U . . .
H14B H 0.403993 0.702475 0.710364 0.054 Uiso 1 1 calc R U . . .
H14C H 0.428240 0.692600 0.562577 0.054 Uiso 1 1 calc R U . . .
C15 C 0.26727(17) 0.54796(6) 0.4187(2) 0.0263(4) Uani 1 1 d . . . . .
H15A H 0.279973 0.540853 0.509912 0.032 Uiso 1 1 calc R U . . .
H15B H 0.208132 0.532594 0.388401 0.032 Uiso 1 1 calc R U . . .
C16 C 0.35902(16) 0.53716(6) 0.3388(2) 0.0234(4) Uani 1 1 d . . . . .
C17 C 0.37190(16) 0.49257(6) 0.3158(2) 0.0231(4) Uani 1 1 d . . . . .
C18 C 0.45650(17) 0.48044(6) 0.2200(2) 0.0267(4) Uani 1 1 d . . . . .
C19 C 0.4845(2) 0.43636(7) 0.2209(2) 0.0358(5) Uani 1 1 d . . . . .
C20 C 0.5464(2) 0.42213(7) 0.1036(2) 0.0350(5) Uani 1 1 d . . . . .
F1 F 0.35654(11) 0.55398(4) 0.22023(12) 0.0326(3) Uani 1 1 d . . . . .
F2 F 0.44478(10) 0.55024(4) 0.39710(15) 0.0379(3) Uani 1 1 d . . . . .
F3 F 0.28399(10) 0.47881(4) 0.26654(16) 0.0392(3) Uani 1 1 d . . . . .
F4 F 0.38746(14) 0.47491(4) 0.42935(13) 0.0450(4) Uani 1 1 d . . . . .
F5 F 0.53989(12) 0.50133(5) 0.2417(2) 0.0627(6) Uani 1 1 d . . . . .
F6 F 0.42493(13) 0.48907(5) 0.09951(14) 0.0450(4) Uani 1 1 d . . . . .
F7 F 0.5411(2) 0.42948(7) 0.32583(16) 0.0799(8) Uani 1 1 d . . . . .
F8 F 0.40027(16) 0.41490(4) 0.2273(2) 0.0632(6) Uani 1 1 d . . . . .
F9 F 0.62540(12) 0.44491(5) 0.08098(18) 0.0562(5) Uani 1 1 d . . . . .
F10 F 0.57719(19) 0.38577(5) 0.12260(19) 0.0743(7) Uani 1 1 d . . . . .
F11 F 0.49099(13) 0.42238(5) -0.00203(15) 0.0507(4) 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 N1 2.0041(16) 7_575 ?
Ni1 N1 2.0042(16) . ?
Ni1 Br2 2.3317(5) . ?
Ni1 Br1 2.3449(5) . ?
N1 C1 1.281(2) . ?
N1 C3 1.446(2) . ?
C1 C2 1.490(3) . ?
C1 C1 1.509(4) 7_575 ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.401(3) . ?
C3 C8 1.406(3) . ?
C4 C5 1.393(3) . ?
C4 C9 1.514(3) . ?
C5 C6 1.391(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.386(3) . ?
C6 C15 1.522(3) . ?
C7 C8 1.399(3) . ?
C7 H7 0.9500 . ?
C8 C12 1.524(3) . ?
C9 C11 1.527(3) . ?
C9 C10 1.541(3) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C14 1.530(3) . ?
C12 C13 1.538(3) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.511(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 F1 1.356(2) . ?
C16 F2 1.357(2) . ?
C16 C17 1.546(3) . ?
C17 F4 1.337(2) . ?
C17 F3 1.350(3) . ?
C17 C18 1.550(3) . ?
C18 F5 1.329(3) . ?
C18 F6 1.348(3) . ?
C18 C19 1.546(3) . ?
C19 F8 1.331(3) . ?
C19 F7 1.339(3) . ?
C19 C20 1.543(3) . ?
C20 F11 1.316(3) . ?
C20 F10 1.318(3) . ?
C20 F9 1.319(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
N1 Ni1 N1 80.23(9) 7_575 . ?
N1 Ni1 Br2 113.81(5) 7_575 . ?
N1 Ni1 Br2 113.81(5) . . ?
N1 Ni1 Br1 113.36(5) 7_575 . ?
N1 Ni1 Br1 113.36(5) . . ?
Br2 Ni1 Br1 116.906(19) . . ?
C1 N1 C3 121.46(16) . . ?
C1 N1 Ni1 114.12(13) . . ?
C3 N1 Ni1 124.41(12) . . ?
N1 C1 C2 126.01(18) . . ?
N1 C1 C1 114.78(11) . 7_575 ?
C2 C1 C1 119.01(11) . 7_575 ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 C8 122.54(18) . . ?
C4 C3 N1 119.43(17) . . ?
C8 C3 N1 118.00(17) . . ?
C5 C4 C3 117.30(18) . . ?
C5 C4 C9 119.83(18) . . ?
C3 C4 C9 122.73(18) . . ?
C6 C5 C4 122.13(19) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C7 C6 C5 118.88(18) . . ?
C7 C6 C15 122.20(19) . . ?
C5 C6 C15 118.92(19) . . ?
C6 C7 C8 121.88(19) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 H7 119.1 . . ?
C7 C8 C3 117.27(18) . . ?
C7 C8 C12 119.82(18) . . ?
C3 C8 C12 122.87(18) . . ?
C4 C9 C11 112.06(19) . . ?
C4 C9 C10 108.92(18) . . ?
C11 C9 C10 111.5(2) . . ?
C4 C9 H9 108.1 . . ?
C11 C9 H9 108.1 . . ?
C10 C9 H9 108.1 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 C14 112.93(19) . . ?
C8 C12 C13 110.51(19) . . ?
C14 C12 C13 109.91(19) . . ?
C8 C12 H12 107.8 . . ?
C14 C12 H12 107.8 . . ?
C13 C12 H12 107.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C6 112.22(17) . . ?
C16 C15 H15A 109.2 . . ?
C6 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C6 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
F1 C16 F2 106.55(17) . . ?
F1 C16 C15 111.99(17) . . ?
F2 C16 C15 110.09(17) . . ?
F1 C16 C17 106.11(16) . . ?
F2 C16 C17 107.42(17) . . ?
C15 C16 C17 114.27(17) . . ?
F4 C17 F3 107.97(18) . . ?
F4 C17 C16 108.83(17) . . ?
F3 C17 C16 107.74(17) . . ?
F4 C17 C18 109.51(17) . . ?
F3 C17 C18 106.42(17) . . ?
C16 C17 C18 116.07(17) . . ?
F5 C18 F6 107.2(2) . . ?
F5 C18 C19 108.7(2) . . ?
F6 C18 C19 106.94(18) . . ?
F5 C18 C17 110.11(18) . . ?
F6 C18 C17 108.27(17) . . ?
C19 C18 C17 115.25(18) . . ?
F8 C19 F7 109.2(2) . . ?
F8 C19 C20 107.9(2) . . ?
F7 C19 C20 106.9(2) . . ?
F8 C19 C18 109.5(2) . . ?
F7 C19 C18 108.0(2) . . ?
C20 C19 C18 115.2(2) . . ?
F11 C20 F10 107.5(2) . . ?
F11 C20 F9 106.7(2) . . ?
F10 C20 F9 109.6(2) . . ?
F11 C20 C19 111.1(2) . . ?
F10 C20 C19 109.9(2) . . ?
F9 C20 C19 111.9(2) . . ?

_refine_diff_density_max         0.638
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_mo_ts299_merna_sq
_database_code_depnum_ccdc_archive 'CCDC 1810826'
_audit_update_record             
;
2017-12-12 deposited with the CCDC.
2018-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C96 H84 Br4 F44 N4 Ni2, 2(C H2 Cl2)'
_chemical_formula_sum            'C49 H44 Br2 Cl2 F22 N2 Ni'
_chemical_formula_weight         1368.29
_chemical_compound_source        'synthesized by the authors'

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'
Br Br -0.2901 2.4595 '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'
F F 0.0171 0.0103 '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      orthorhombic
_space_group_IT_number           72
_space_group_name_H-M_alt        'I b a m'
_space_group_name_Hall           '-I 2 2c'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1, y+1, -z+1/2'
'x+1, -y+1, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x, -y, z+1/2'
'-x, y, z+1/2'

_cell_length_a                   20.5269(14)
_cell_length_b                   21.5497(14)
_cell_length_c                   34.938(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15454.9(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9744
_cell_measurement_theta_min      2.2129
_cell_measurement_theta_max      26.9942

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_F_000             5456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.401
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.244
_exptl_absorpt_coefficient_mu    1.433
_shelx_estimated_absorpt_T_min   0.597
_shelx_estimated_absorpt_T_max   0.721
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS  micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            96348
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         2.213
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8583
_reflns_number_gt                6447
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.4'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0995P)²+72.5411P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.00032(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8583
_refine_ls_number_parameters     364
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_ref         0.1935
_refine_ls_wR_factor_gt          0.1670
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.115
_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_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 0.46261(3) 0.42484(3) 0.500000 0.02502(18) Uani 1 2 d S T P . .
N1 N 0.40044(14) 0.37850(14) 0.53857(8) 0.0257(6) Uani 1 1 d . . . . .
Br1 Br 0.500000 0.500000 0.54938(2) 0.03341(17) Uani 1 2 d S T P . .
Br2 Br 0.55046(3) 0.35171(3) 0.500000 0.03980(19) Uani 1 2 d S T P . .
C1 C 0.36264(17) 0.34022(17) 0.52160(10) 0.0261(7) Uani 1 1 d . . . . .
C2 C 0.31186(18) 0.29707(18) 0.53407(11) 0.0295(8) Uani 1 1 d . . . . .
C3 C 0.2868(2) 0.2787(2) 0.56911(11) 0.0344(9) Uani 1 1 d . . . . .
H3 H 0.304313 0.294426 0.592349 0.041 Uiso 1 1 calc R U . . .
C4 C 0.2349(2) 0.2362(2) 0.56934(13) 0.0414(10) Uani 1 1 d . . . . .
H4 H 0.218409 0.222625 0.593317 0.050 Uiso 1 1 calc R U . . .
C5 C 0.2067(2) 0.2133(2) 0.53635(13) 0.0401(10) Uani 1 1 d . . . . .
H5 H 0.171187 0.185215 0.538021 0.048 Uiso 1 1 calc R U . . .
C6 C 0.2307(3) 0.2315(3) 0.500000 0.0344(12) Uani 1 2 d S T P . .
C7 C 0.2838(3) 0.2735(3) 0.500000 0.0301(11) Uani 1 2 d S T P . .
C8 C 0.39359(17) 0.38561(17) 0.57960(10) 0.0273(7) Uani 1 1 d . . . . .
C9 C 0.35187(18) 0.43261(18) 0.59254(11) 0.0296(8) Uani 1 1 d . . . . .
C10 C 0.3424(2) 0.4374(2) 0.63214(12) 0.0355(9) Uani 1 1 d . . . . .
H10 H 0.313605 0.468242 0.641757 0.043 Uiso 1 1 calc R U . . .
C11 C 0.3741(2) 0.3981(2) 0.65775(11) 0.0358(9) Uani 1 1 d . . . . .
C12 C 0.4163(2) 0.3534(2) 0.64352(11) 0.0345(8) Uani 1 1 d . . . . .
H12 H 0.437784 0.326419 0.660942 0.041 Uiso 1 1 calc R U . . .
C13 C 0.42813(19) 0.34676(18) 0.60418(11) 0.0302(8) Uani 1 1 d . . . . .
C14 C 0.3160(2) 0.4756(2) 0.56498(12) 0.0374(9) Uani 1 1 d . . . . .
H14 H 0.337765 0.472173 0.539471 0.045 Uiso 1 1 calc R U . . .
C15 C 0.2461(3) 0.4552(3) 0.5600(2) 0.0732(19) Uani 1 1 d . . . . .
H15A H 0.222652 0.460593 0.584244 0.110 Uiso 1 1 calc R U . . .
H15B H 0.245038 0.411351 0.552580 0.110 Uiso 1 1 calc R U . . .
H15C H 0.225323 0.480296 0.540109 0.110 Uiso 1 1 calc R U . . .
C16 C 0.3194(3) 0.5425(2) 0.57704(17) 0.0553(13) Uani 1 1 d . . . . .
H16A H 0.301964 0.568848 0.556561 0.083 Uiso 1 1 calc R U . . .
H16B H 0.364787 0.553893 0.582069 0.083 Uiso 1 1 calc R U . . .
H16C H 0.293514 0.548504 0.600333 0.083 Uiso 1 1 calc R U . . .
C17 C 0.4770(2) 0.2993(2) 0.59068(12) 0.0368(9) Uani 1 1 d . . . . .
H17 H 0.476418 0.299346 0.562063 0.044 Uiso 1 1 calc R U . . .
C18 C 0.4600(3) 0.2331(2) 0.60425(16) 0.0545(13) Uani 1 1 d . . . . .
H18A H 0.460765 0.231667 0.632277 0.082 Uiso 1 1 calc R U . . .
H18B H 0.492012 0.203767 0.594003 0.082 Uiso 1 1 calc R U . . .
H18C H 0.416447 0.221962 0.595071 0.082 Uiso 1 1 calc R U . . .
C19 C 0.5452(2) 0.3165(3) 0.60339(15) 0.0501(12) Uani 1 1 d . . . . .
H19A H 0.556135 0.357942 0.593713 0.075 Uiso 1 1 calc R U . . .
H19B H 0.576328 0.286218 0.593254 0.075 Uiso 1 1 calc R U . . .
H19C H 0.547288 0.316602 0.631408 0.075 Uiso 1 1 calc R U . . .
C20 C 0.3660(2) 0.4056(2) 0.70063(11) 0.0421(10) Uani 1 1 d . . . . .
H20A H 0.401020 0.382328 0.713765 0.051 Uiso 1 1 calc R U . . .
H20B H 0.371084 0.450033 0.707300 0.051 Uiso 1 1 calc R U . . .
C21 C 0.3017(2) 0.3835(2) 0.71500(12) 0.0423(10) Uani 1 1 d . . . . .
C22 C 0.2956(3) 0.3867(2) 0.75937(13) 0.0458(11) Uani 1 1 d . . . . .
C23 C 0.2316(3) 0.3686(3) 0.77721(14) 0.0560(13) Uani 1 1 d . . . . .
C24 C 0.2257(3) 0.3773(3) 0.82093(16) 0.0643(15) Uani 1 1 d . . . . .
C25 C 0.1696(4) 0.3527(5) 0.8410(2) 0.092(3) Uani 1 1 d . . . . .
F1 F 0.2888(2) 0.32547(16) 0.70414(9) 0.0757(11) Uani 1 1 d . . . . .
F2 F 0.25328(15) 0.42003(18) 0.70061(8) 0.0629(9) Uani 1 1 d . . . . .
F3 F 0.34207(19) 0.3497(2) 0.77394(9) 0.0820(12) Uani 1 1 d . . . . .
F4 F 0.31072(19) 0.44358(17) 0.77096(9) 0.0717(10) Uani 1 1 d . . . . .
F5 F 0.2224(3) 0.3079(2) 0.77049(14) 0.135(2) Uani 1 1 d . . . . .
F6 F 0.1838(2) 0.3969(3) 0.76080(13) 0.1221(18) Uani 1 1 d . U . . .
F7 F 0.2806(2) 0.3706(3) 0.83893(10) 0.1060(17) Uani 1 1 d . . . . .
F8 F 0.2184(3) 0.4419(2) 0.82617(15) 0.123(2) Uani 1 1 d . . . . .
F9 F 0.1660(2) 0.3701(2) 0.87682(10) 0.0952(14) Uani 1 1 d . . . . .
F10 F 0.1812(3) 0.2883(3) 0.84255(16) 0.1241(18) Uani 1 1 d . U . . .
F11 F 0.1146(2) 0.3610(3) 0.82412(13) 0.1192(19) Uani 1 1 d . . . . .
C1S C 0.500000 0.500000 0.1526(2) 0.0502(16) Uani 1 2 d S T P . .
H1S1 H 0.470455 0.524249 0.135965 0.060 Uiso 0.5 1 calc R U P . .
H1S2 H 0.529547 0.475751 0.135966 0.060 Uiso 0.5 1 calc R U P . .
Cl1 Cl 0.45382(8) 0.44895(8) 0.18077(6) 0.0754(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 N1 2.107(3) . ?
Ni1 N1 2.107(3) 10_556 ?
Ni1 Br2 2.3948(9) . ?
Ni1 Br1 2.4879(6) . ?
Ni1 Br1 2.4879(6) 9_666 ?
N1 C1 1.278(5) . ?
N1 C8 1.449(5) . ?
C1 C2 1.463(5) . ?
C1 C1 1.509(7) 10_556 ?
C2 C3 1.385(5) . ?
C2 C7 1.417(5) . ?
C3 C4 1.405(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.418(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.416(8) . ?
C8 C13 1.393(5) . ?
C8 C9 1.401(5) . ?
C9 C10 1.401(5) . ?
C9 C14 1.527(6) . ?
C10 C11 1.394(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(6) . ?
C11 C20 1.516(5) . ?
C12 C13 1.403(5) . ?
C12 H12 0.9500 . ?
C13 C17 1.508(6) . ?
C14 C16 1.503(7) . ?
C14 C15 1.510(7) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.514(6) . ?
C17 C18 1.543(6) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.491(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 F1 1.333(6) . ?
C21 F2 1.364(6) . ?
C21 C22 1.557(6) . ?
C22 F4 1.327(6) . ?
C22 F3 1.343(6) . ?
C22 C23 1.506(7) . ?
C23 F6 1.291(7) . ?
C23 F5 1.342(7) . ?
C23 C24 1.543(7) . ?
C24 F7 1.298(7) . ?
C24 F8 1.413(8) . ?
C24 C25 1.449(9) . ?
C25 F11 1.286(9) . ?
C25 F9 1.308(8) . ?
C25 F10 1.411(10) . ?
C1S Cl1 1.754(4) . ?
C1S Cl1 1.754(4) 2_665 ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?

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
N1 Ni1 N1 79.49(16) . 10_556 ?
N1 Ni1 Br2 98.29(9) . . ?
N1 Ni1 Br2 98.29(9) 10_556 . ?
N1 Ni1 Br1 92.97(8) . . ?
N1 Ni1 Br1 159.84(9) 10_556 . ?
Br2 Ni1 Br1 101.31(2) . . ?
N1 Ni1 Br1 159.83(9) . 9_666 ?
N1 Ni1 Br1 92.97(8) 10_556 9_666 ?
Br2 Ni1 Br1 101.31(2) . 9_666 ?
Br1 Ni1 Br1 87.82(3) . 9_666 ?
C1 N1 C8 117.9(3) . . ?
C1 N1 Ni1 112.1(2) . . ?
C8 N1 Ni1 129.9(2) . . ?
Ni1 Br1 Ni1 92.18(3) . 9_666 ?
N1 C1 C2 134.8(3) . . ?
N1 C1 C1 117.6(2) . 10_556 ?
C2 C1 C1 107.3(2) . 10_556 ?
C3 C2 C7 119.3(4) . . ?
C3 C2 C1 135.1(4) . . ?
C7 C2 C1 105.5(3) . . ?
C2 C3 C4 118.2(4) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C5 C4 C3 123.1(4) . . ?
C5 C4 H4 118.5 . . ?
C3 C4 H4 118.5 . . ?
C4 C5 C6 120.2(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C7 C6 C5 116.4(3) . 10_556 ?
C7 C6 C5 116.4(3) . . ?
C5 C6 C5 127.3(5) 10_556 . ?
C6 C7 C2 122.8(2) . . ?
C6 C7 C2 122.8(2) . 10_556 ?
C2 C7 C2 114.3(5) . 10_556 ?
C13 C8 C9 123.1(3) . . ?
C13 C8 N1 119.8(3) . . ?
C9 C8 N1 117.1(3) . . ?
C10 C9 C8 117.2(4) . . ?
C10 C9 C14 120.7(4) . . ?
C8 C9 C14 122.0(3) . . ?
C11 C10 C9 121.6(4) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C12 C11 C10 118.9(4) . . ?
C12 C11 C20 119.8(4) . . ?
C10 C11 C20 121.2(4) . . ?
C11 C12 C13 122.0(4) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C8 C13 C12 117.0(4) . . ?
C8 C13 C17 123.6(3) . . ?
C12 C13 C17 119.4(4) . . ?
C16 C14 C15 110.8(4) . . ?
C16 C14 C9 112.6(4) . . ?
C15 C14 C9 110.7(4) . . ?
C16 C14 H14 107.5 . . ?
C15 C14 H14 107.5 . . ?
C9 C14 H14 107.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 C19 110.9(4) . . ?
C13 C17 C18 112.3(4) . . ?
C19 C17 C18 110.2(4) . . ?
C13 C17 H17 107.7 . . ?
C19 C17 H17 107.7 . . ?
C18 C17 H17 107.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C11 113.3(4) . . ?
C21 C20 H20A 108.9 . . ?
C11 C20 H20A 108.9 . . ?
C21 C20 H20B 108.9 . . ?
C11 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
F1 C21 F2 107.0(4) . . ?
F1 C21 C20 112.4(4) . . ?
F2 C21 C20 109.6(4) . . ?
F1 C21 C22 108.1(4) . . ?
F2 C21 C22 106.4(4) . . ?
C20 C21 C22 113.1(4) . . ?
F4 C22 F3 105.5(5) . . ?
F4 C22 C23 108.5(4) . . ?
F3 C22 C23 108.0(4) . . ?
F4 C22 C21 109.1(4) . . ?
F3 C22 C21 107.1(4) . . ?
C23 C22 C21 118.0(4) . . ?
F6 C23 F5 106.0(6) . . ?
F6 C23 C22 110.9(5) . . ?
F5 C23 C22 107.6(5) . . ?
F6 C23 C24 108.8(5) . . ?
F5 C23 C24 106.3(5) . . ?
C22 C23 C24 116.5(5) . . ?
F7 C24 F8 98.0(6) . . ?
F7 C24 C25 114.5(6) . . ?
F8 C24 C25 102.2(6) . . ?
F7 C24 C23 113.5(5) . . ?
F8 C24 C23 104.8(5) . . ?
C25 C24 C23 119.8(6) . . ?
F11 C25 F9 110.5(7) . . ?
F11 C25 F10 107.6(8) . . ?
F9 C25 F10 104.7(6) . . ?
F11 C25 C24 115.2(6) . . ?
F9 C25 C24 113.8(7) . . ?
F10 C25 C24 104.1(7) . . ?
Cl1 C1S Cl1 111.8(4) . 2_665 ?
Cl1 C1S H1S1 109.3 . . ?
Cl1 C1S H1S1 109.3 2_665 . ?
Cl1 C1S H1S2 109.3 . . ?
Cl1 C1S H1S2 109.3 2_665 . ?
H1S1 C1S H1S2 107.9 . . ?

_refine_diff_density_max         1.746
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.106



