# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_pz558_wh2_twin
_database_code_depnum_ccdc_archive 'CCDC 2023970'
loop_
_audit_author_name
_audit_author_address
'Beatrice Cula'
;Humboldt Universitaet zu Berlin
Germany
;
_audit_update_record             
;
2020-12-09 deposited with the CCDC.	2020-12-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H53 Br N2 Ni, C20 H30 Co, 3(C7 H8)'
_chemical_formula_sum            'C76 H107 Br Co N2 Ni'
_chemical_formula_weight         1246.18

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'
Co Co 0.3494 0.9721 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.5001(7)
_cell_length_b                   35.3868(18)
_cell_length_c                   16.9363(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.655(2)
_cell_angle_gamma                90
_cell_volume                     6878.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    102(2)
_cell_measurement_reflns_used    9861
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      24.98

_exptl_crystal_description       rod
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_F_000             2668
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.137
_shelx_estimated_absorpt_T_min   0.629
_shelx_estimated_absorpt_T_max   0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.612563
_exptl_absorpt_correction_T_max  0.745160
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      102(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12464
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.105
_diffrn_reflns_theta_max         25.104
_diffrn_reflns_theta_full        25.104
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             12464
_reflns_number_gt                10228
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Mercury (Wood, 2020)'
_computing_publication_material  'PLATON (Spek 2009)'

_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0277P)²+22.8759P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12464
_refine_ls_number_parameters     823
_refine_ls_number_restraints     739
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0633
_refine_ls_wR_factor_ref         0.1337
_refine_ls_wR_factor_gt          0.1217
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.006
_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
Br1 Br 0.75406(6) 0.43861(2) 0.18487(3) 0.03502(16) Uani 1 1 d . . . . .
Ni1 Ni 0.74943(7) 0.38364(2) 0.26190(3) 0.01936(15) Uani 1 1 d . U . . .
N1 N 0.7542(4) 0.33114(10) 0.2404(2) 0.0200(6) Uani 1 1 d . U . . .
N2 N 0.7424(4) 0.38121(11) 0.3738(2) 0.0203(6) Uani 1 1 d . U . . .
C1 C 0.7532(5) 0.30451(13) 0.2962(3) 0.0209(7) Uani 1 1 d . U . . .
C2 C 0.7472(5) 0.31410(13) 0.3764(3) 0.0200(7) Uani 1 1 d . U . . .
H2 H 0.745345 0.292956 0.410893 0.024 Uiso 1 1 calc R U . . .
C3 C 0.7435(5) 0.34915(13) 0.4150(3) 0.0204(7) Uani 1 1 d . U . . .
C4 C 0.7451(5) 0.41922(14) 0.4030(3) 0.0236(7) Uani 1 1 d . U . . .
C5 C 0.8525(5) 0.43773(18) 0.4153(4) 0.0283(7) Uani 1 1 d . U . . .
C6 C 0.8519(6) 0.47667(18) 0.4304(4) 0.0308(9) Uani 1 1 d . U . . .
H6 H 0.923669 0.489843 0.438277 0.037 Uiso 1 1 calc R U . . .
C7 C 0.7487(6) 0.49605(15) 0.4341(3) 0.0314(9) Uani 1 1 d . U . . .
H7 H 0.750028 0.522472 0.444014 0.038 Uiso 1 1 calc R U . . .
C8 C 0.6438(6) 0.47766(18) 0.4236(4) 0.0298(9) Uani 1 1 d . U . . .
H8 H 0.573393 0.491472 0.426670 0.036 Uiso 1 1 calc R U . . .
C9 C 0.6393(5) 0.43885(18) 0.4085(4) 0.0265(7) Uani 1 1 d . U . . .
C10 C 0.5236(5) 0.41899(18) 0.3957(3) 0.0294(9) Uani 1 1 d . U . . .
H10 H 0.538454 0.391268 0.401703 0.035 Uiso 1 1 calc R U . . .
C11 C 0.4724(6) 0.4257(2) 0.3109(4) 0.0358(13) Uani 1 1 d . U . . .
H11A H 0.462604 0.452850 0.301621 0.054 Uiso 1 1 calc R U . . .
H11B H 0.396504 0.413097 0.303564 0.054 Uiso 1 1 calc R U . . .
H11C H 0.525322 0.415298 0.273257 0.054 Uiso 1 1 calc R U . . .
C12 C 0.4353(6) 0.43006(19) 0.4560(4) 0.0366(13) Uani 1 1 d . U . . .
H12A H 0.468371 0.424768 0.509657 0.055 Uiso 1 1 calc R U . . .
H12B H 0.363574 0.415399 0.445941 0.055 Uiso 1 1 calc R U . . .
H12C H 0.417557 0.457076 0.451012 0.055 Uiso 1 1 calc R U . . .
C13 C 0.9662(6) 0.41692(19) 0.4092(4) 0.0332(9) Uani 1 1 d . U . . .
H13 H 0.946681 0.389612 0.400880 0.040 Uiso 1 1 calc R U . . .
C14 C 1.0470(7) 0.4194(2) 0.4835(4) 0.0459(15) Uani 1 1 d . U . . .
H14A H 1.117480 0.404567 0.476347 0.069 Uiso 1 1 calc R U . . .
H14B H 1.007213 0.409400 0.528525 0.069 Uiso 1 1 calc R U . . .
H14C H 1.068325 0.445858 0.493608 0.069 Uiso 1 1 calc R U . . .
C15 C 1.0281(6) 0.4298(2) 0.3380(4) 0.0461(15) Uani 1 1 d . U . . .
H15A H 1.040724 0.457131 0.340867 0.069 Uiso 1 1 calc R U . . .
H15B H 0.980370 0.423654 0.289640 0.069 Uiso 1 1 calc R U . . .
H15C H 1.103402 0.416852 0.337106 0.069 Uiso 1 1 calc R U . . .
C16 C 0.7404(5) 0.34566(14) 0.5076(3) 0.0228(8) Uani 1 1 d . U . . .
C17 C 0.7310(6) 0.38302(15) 0.5536(3) 0.0293(11) Uani 1 1 d . U . . .
H17A H 0.798119 0.399077 0.544174 0.044 Uiso 1 1 calc R U . . .
H17B H 0.729792 0.377596 0.610284 0.044 Uiso 1 1 calc R U . . .
H17C H 0.659027 0.396121 0.535591 0.044 Uiso 1 1 calc R U . . .
C18 C 0.8522(5) 0.32608(18) 0.5403(4) 0.0287(12) Uani 1 1 d . U . . .
H18A H 0.855153 0.300397 0.518854 0.043 Uiso 1 1 calc R U . . .
H18B H 0.852865 0.324917 0.598137 0.043 Uiso 1 1 calc R U . . .
H18C H 0.920053 0.340395 0.524823 0.043 Uiso 1 1 calc R U . . .
C19 C 0.6337(5) 0.32181(19) 0.5272(4) 0.0286(12) Uani 1 1 d . U . . .
H19A H 0.562925 0.332975 0.501643 0.043 Uiso 1 1 calc R U . . .
H19B H 0.627348 0.321349 0.584636 0.043 Uiso 1 1 calc R U . . .
H19C H 0.642933 0.295959 0.507833 0.043 Uiso 1 1 calc R U . . .
C20 C 0.7573(6) 0.26056(13) 0.2818(3) 0.0250(8) Uani 1 1 d . U . . .
C21 C 0.6474(6) 0.24297(18) 0.3135(4) 0.0297(13) Uani 1 1 d . U . . .
H21A H 0.578087 0.253783 0.285408 0.045 Uiso 1 1 calc R U . . .
H21B H 0.645649 0.248339 0.370206 0.045 Uiso 1 1 calc R U . . .
H21C H 0.648413 0.215567 0.305237 0.045 Uiso 1 1 calc R U . . .
C22 C 0.8671(6) 0.24534(18) 0.3278(4) 0.0301(13) Uani 1 1 d . U . . .
H22A H 0.871763 0.217914 0.320534 0.045 Uiso 1 1 calc R U . . .
H22B H 0.863077 0.251066 0.384159 0.045 Uiso 1 1 calc R U . . .
H22C H 0.936283 0.257327 0.307976 0.045 Uiso 1 1 calc R U . . .
C23 C 0.7620(6) 0.24637(14) 0.1967(3) 0.0335(12) Uani 1 1 d . U . . .
H23A H 0.831856 0.256338 0.173801 0.050 Uiso 1 1 calc R U . . .
H23B H 0.692526 0.254992 0.165222 0.050 Uiso 1 1 calc R U . . .
H23C H 0.764516 0.218687 0.196531 0.050 Uiso 1 1 calc R U . . .
C24 C 0.7578(5) 0.32475(14) 0.1569(3) 0.0246(7) Uani 1 1 d . U . . .
C25 C 0.8653(5) 0.32362(18) 0.1227(4) 0.0280(8) Uani 1 1 d . U . . .
C26 C 0.8665(6) 0.31791(18) 0.0402(4) 0.0312(9) Uani 1 1 d . U . . .
H26 H 0.938714 0.316307 0.016079 0.037 Uiso 1 1 calc R U . . .
C27 C 0.7632(6) 0.31464(15) -0.0054(3) 0.0330(9) Uani 1 1 d . U . . .
H27 H 0.764839 0.310324 -0.060634 0.040 Uiso 1 1 calc R U . . .
C28 C 0.6588(6) 0.31754(18) 0.0282(4) 0.0324(9) Uani 1 1 d . U . . .
H28 H 0.588590 0.316025 -0.004442 0.039 Uiso 1 1 calc R U . . .
C29 C 0.6533(6) 0.32275(17) 0.1101(4) 0.0297(8) Uani 1 1 d . U . . .
C30 C 0.5352(6) 0.32685(19) 0.1444(4) 0.0344(10) Uani 1 1 d . U . . .
H30 H 0.548236 0.326209 0.203376 0.041 Uiso 1 1 calc R U . . .
C31 C 0.4805(6) 0.36534(19) 0.1221(4) 0.0394(14) Uani 1 1 d . U . . .
H31A H 0.533197 0.385614 0.141067 0.059 Uiso 1 1 calc R U . . .
H31B H 0.405919 0.367907 0.146555 0.059 Uiso 1 1 calc R U . . .
H31C H 0.467509 0.367035 0.064466 0.059 Uiso 1 1 calc R U . . .
C32 C 0.4520(7) 0.2940(2) 0.1203(4) 0.0462(15) Uani 1 1 d . U . . .
H32A H 0.433350 0.294788 0.063045 0.069 Uiso 1 1 calc R U . . .
H32B H 0.380135 0.296451 0.148012 0.069 Uiso 1 1 calc R U . . .
H32C H 0.489723 0.269887 0.134496 0.069 Uiso 1 1 calc R U . . .
C33 C 0.9798(5) 0.32798(17) 0.1712(4) 0.0309(9) Uani 1 1 d . U . . .
H33 H 0.963243 0.326212 0.228375 0.037 Uiso 1 1 calc R U . . .
C34 C 1.0324(6) 0.36708(19) 0.1573(4) 0.0380(14) Uani 1 1 d . U . . .
H34A H 1.103347 0.370274 0.191870 0.057 Uiso 1 1 calc R U . . .
H34B H 0.975918 0.386687 0.169145 0.057 Uiso 1 1 calc R U . . .
H34C H 1.051611 0.369262 0.101909 0.057 Uiso 1 1 calc R U . . .
C35 C 1.0690(6) 0.2978(2) 0.1547(4) 0.0399(14) Uani 1 1 d . U . . .
H35A H 1.033783 0.272727 0.159393 0.060 Uiso 1 1 calc R U . . .
H35B H 1.136186 0.300053 0.193039 0.060 Uiso 1 1 calc R U . . .
H35C H 1.094661 0.301082 0.101063 0.060 Uiso 1 1 calc R U . . .
Co1 Co 0.76329(7) 0.04920(2) 0.32490(4) 0.01855(16) Uani 1 1 d . . . . .
C36 C 0.8288(5) 0.04976(16) 0.4405(3) 0.0242(8) Uani 1 1 d . U . . .
C37 C 0.7052(5) 0.04513(15) 0.4370(3) 0.0232(7) Uani 1 1 d . U . . .
C38 C 0.6787(5) 0.01136(16) 0.3927(3) 0.0240(8) Uani 1 1 d . U . . .
C39 C 0.7846(5) -0.00443(15) 0.3690(3) 0.0255(8) Uani 1 1 d . U . . .
C40 C 0.8782(5) 0.01932(17) 0.3983(4) 0.0258(8) Uani 1 1 d . U . . .
C41 C 1.0046(5) 0.0126(2) 0.3899(4) 0.0361(13) Uani 1 1 d . U . . .
H41A H 1.037977 -0.000668 0.436749 0.054 Uiso 1 1 calc R U . . .
H41B H 1.044338 0.036906 0.384617 0.054 Uiso 1 1 calc R U . . .
H41C H 1.014613 -0.002766 0.342685 0.054 Uiso 1 1 calc R U . . .
C42 C 0.7973(6) -0.04105(15) 0.3263(3) 0.0353(12) Uani 1 1 d . U . . .
H42A H 0.856194 -0.038328 0.287371 0.053 Uiso 1 1 calc R U . . .
H42B H 0.722505 -0.048002 0.299276 0.053 Uiso 1 1 calc R U . . .
H42C H 0.821585 -0.060823 0.364419 0.053 Uiso 1 1 calc R U . . .
C43 C 0.5593(5) -0.00583(18) 0.3790(4) 0.0305(12) Uani 1 1 d . U . . .
H43A H 0.543210 -0.022077 0.423872 0.046 Uiso 1 1 calc R U . . .
H43B H 0.556237 -0.020922 0.330389 0.046 Uiso 1 1 calc R U . . .
H43C H 0.500867 0.014313 0.373827 0.046 Uiso 1 1 calc R U . . .
C44 C 0.6214(6) 0.06995(18) 0.4757(4) 0.0308(13) Uani 1 1 d . U . . .
H44A H 0.617067 0.062317 0.531072 0.046 Uiso 1 1 calc R U . . .
H44B H 0.544240 0.067644 0.448112 0.046 Uiso 1 1 calc R U . . .
H44C H 0.647781 0.096239 0.473478 0.046 Uiso 1 1 calc R U . . .
C45 C 0.8964(6) 0.08039(19) 0.4856(4) 0.0318(13) Uani 1 1 d . U . . .
H45A H 0.852156 0.104068 0.481947 0.048 Uiso 1 1 calc R U . . .
H45B H 0.971829 0.083984 0.462813 0.048 Uiso 1 1 calc R U . . .
H45C H 0.908925 0.072976 0.541224 0.048 Uiso 1 1 calc R U . . .
C46 C 0.7493(6) 0.04637(15) 0.2030(3) 0.0281(8) Uani 1 1 d . U . . .
C47 C 0.8518(6) 0.06659(19) 0.2296(4) 0.0292(8) Uani 1 1 d . U . . .
C48 C 0.8166(6) 0.09819(18) 0.2750(3) 0.0309(8) Uani 1 1 d . U . . .
C49 C 0.6928(6) 0.09762(17) 0.2756(3) 0.0298(8) Uani 1 1 d . U . . .
C50 C 0.6513(5) 0.06553(19) 0.2314(4) 0.0284(8) Uani 1 1 d . U . . .
C51 C 0.5264(6) 0.0549(2) 0.2139(4) 0.0383(14) Uani 1 1 d . U . . .
H51A H 0.497945 0.066210 0.163465 0.057 Uiso 1 1 calc R U . . .
H51B H 0.479791 0.064235 0.256275 0.057 Uiso 1 1 calc R U . . .
H51C H 0.519618 0.027350 0.210450 0.057 Uiso 1 1 calc R U . . .
C52 C 0.6179(6) 0.1266(2) 0.3117(4) 0.0401(14) Uani 1 1 d . U . . .
H52A H 0.653592 0.134163 0.363416 0.060 Uiso 1 1 calc R U . . .
H52B H 0.540556 0.115910 0.318437 0.060 Uiso 1 1 calc R U . . .
H52C H 0.610472 0.148751 0.277018 0.060 Uiso 1 1 calc R U . . .
C53 C 0.8964(7) 0.1286(2) 0.3096(5) 0.0433(15) Uani 1 1 d . U . . .
H53A H 0.909599 0.147566 0.269051 0.065 Uiso 1 1 calc R U . . .
H53B H 0.971076 0.117295 0.328217 0.065 Uiso 1 1 calc R U . . .
H53C H 0.860539 0.140609 0.354175 0.065 Uiso 1 1 calc R U . . .
C54 C 0.9727(6) 0.0576(2) 0.2097(4) 0.0399(14) Uani 1 1 d . U . . .
H54A H 0.978971 0.030583 0.198485 0.060 Uiso 1 1 calc R U . . .
H54B H 1.027028 0.064286 0.254502 0.060 Uiso 1 1 calc R U . . .
H54C H 0.991916 0.072183 0.163036 0.060 Uiso 1 1 calc R U . . .
C55 C 0.7444(6) 0.01318(16) 0.1484(3) 0.0349(12) Uani 1 1 d . U . . .
H55A H 0.712790 0.021133 0.095894 0.052 Uiso 1 1 calc R U . . .
H55B H 0.694077 -0.006346 0.169051 0.052 Uiso 1 1 calc R U . . .
H55C H 0.823014 0.002994 0.144405 0.052 Uiso 1 1 calc R U . . .
C56 C 0.1596(6) 0.17174(18) 0.1608(4) 0.0359(9) Uani 1 1 d . U . . .
H56 H 0.105586 0.157468 0.128137 0.043 Uiso 1 1 calc R U . . .
C57 C 0.2790(6) 0.16744(17) 0.1527(4) 0.0364(9) Uani 1 1 d . U . . .
C58 C 0.3551(6) 0.18872(19) 0.2013(4) 0.0389(9) Uani 1 1 d . U . . .
H58 H 0.436558 0.186358 0.196393 0.047 Uiso 1 1 calc R U . . .
C59 C 0.3147(6) 0.21345(19) 0.2570(4) 0.0412(9) Uani 1 1 d . U . . .
H59 H 0.368144 0.227739 0.290076 0.049 Uiso 1 1 calc R U . . .
C60 C 0.1947(6) 0.21713(19) 0.2641(4) 0.0409(9) Uani 1 1 d . U . . .
H60 H 0.166133 0.233819 0.302343 0.049 Uiso 1 1 calc R U . . .
C61 C 0.1191(6) 0.19664(19) 0.2159(4) 0.0377(10) Uani 1 1 d . U . . .
H61 H 0.037606 0.199468 0.220189 0.045 Uiso 1 1 calc R U . . .
C62 C 0.3228(6) 0.14051(19) 0.0925(4) 0.0433(14) Uani 1 1 d . U . . .
H62A H 0.284236 0.115987 0.097146 0.065 Uiso 1 1 calc R U . . .
H62B H 0.407175 0.137326 0.101918 0.065 Uiso 1 1 calc R U . . .
H62C H 0.305446 0.150708 0.039250 0.065 Uiso 1 1 calc R U . . .
C63 C 0.2437(6) 0.1129(2) 0.3364(4) 0.0441(10) Uani 1 1 d . U . . .
H63 H 0.230981 0.135166 0.305763 0.053 Uiso 1 1 calc R U . . .
C64 C 0.2474(6) 0.1154(2) 0.4182(4) 0.0472(10) Uani 1 1 d . U . . .
C65 C 0.2675(6) 0.0819(2) 0.4612(4) 0.0494(10) Uani 1 1 d . U . . .
H65 H 0.271645 0.082680 0.517374 0.059 Uiso 1 1 calc R U . . .
C66 C 0.2810(6) 0.0485(2) 0.4239(4) 0.0500(10) Uani 1 1 d . U . . .
H66 H 0.293854 0.026254 0.454502 0.060 Uiso 1 1 calc R U . . .
C67 C 0.2766(6) 0.0460(2) 0.3421(4) 0.0480(10) Uani 1 1 d . U . . .
H67 H 0.285972 0.022470 0.316385 0.058 Uiso 1 1 calc R U . . .
C68 C 0.2580(6) 0.07909(19) 0.2988(4) 0.0449(10) Uani 1 1 d . U . . .
H68 H 0.255181 0.078240 0.242605 0.054 Uiso 1 1 calc R U . . .
C69 C 0.2286(7) 0.1523(2) 0.4579(4) 0.0602(16) Uani 1 1 d . U . . .
H69A H 0.282187 0.171196 0.438411 0.090 Uiso 1 1 calc R U . . .
H69B H 0.243165 0.149422 0.515205 0.090 Uiso 1 1 calc R U . . .
H69C H 0.148068 0.160630 0.446069 0.090 Uiso 1 1 calc R U . . .
C70A C 0.3212(10) 0.2784(3) 0.4429(7) 0.0397(11) Uani 0.676(6) 1 d D U P A 1
H70A H 0.397556 0.268655 0.453189 0.048 Uiso 0.676(6) 1 calc R U P A 1
C71A C 0.2327(8) 0.2657(3) 0.4880(6) 0.0402(11) Uani 0.676(6) 1 d D U P A 1
H71A H 0.248794 0.247562 0.528459 0.048 Uiso 0.676(6) 1 calc R U P A 1
C72A C 0.1213(9) 0.2796(3) 0.4739(6) 0.0402(11) Uani 0.676(6) 1 d D U P A 1
H72A H 0.059750 0.270825 0.504004 0.048 Uiso 0.676(6) 1 calc R U P A 1
C73A C 0.1009(10) 0.3063(3) 0.4156(6) 0.0401(11) Uani 0.676(6) 1 d D U P A 1
H73A H 0.024431 0.316066 0.405433 0.048 Uiso 0.676(6) 1 calc R U P A 1
C74A C 0.1894(8) 0.3189(3) 0.3719(6) 0.0401(11) Uani 0.676(6) 1 d D U P A 1
H74A H 0.173521 0.337787 0.332704 0.048 Uiso 0.676(6) 1 calc R U P A 1
C75A C 0.3020(9) 0.3047(3) 0.3837(5) 0.0400(10) Uani 0.676(6) 1 d D U P A 1
C76A C 0.3948(9) 0.3180(3) 0.3337(6) 0.0421(15) Uani 0.676(6) 1 d D U P A 1
H76A H 0.387197 0.345291 0.325487 0.063 Uiso 0.676(6) 1 calc R U P A 1
H76B H 0.387356 0.305026 0.282474 0.063 Uiso 0.676(6) 1 calc R U P A 1
H76C H 0.471175 0.312361 0.360045 0.063 Uiso 0.676(6) 1 calc R U P A 1
C70B C 0.3350(18) 0.2853(8) 0.4282(15) 0.0399(11) Uani 0.324(6) 1 d D U P A 2
H70B H 0.386877 0.267469 0.453406 0.048 Uiso 0.324(6) 1 calc R U P A 2
C71B C 0.377(2) 0.3110(5) 0.3758(13) 0.0402(11) Uani 0.324(6) 1 d D U P A 2
H71B H 0.457653 0.311598 0.366580 0.048 Uiso 0.324(6) 1 calc R U P A 2
C72B C 0.3006(15) 0.3359(5) 0.3368(11) 0.0404(11) Uani 0.324(6) 1 d D U P A 2
H72B H 0.328176 0.353457 0.299905 0.048 Uiso 0.324(6) 1 calc R U P A 2
C73B C 0.1854(17) 0.3351(7) 0.3515(12) 0.0402(11) Uani 0.324(6) 1 d D U P A 2
H73B H 0.133006 0.352311 0.325017 0.048 Uiso 0.324(6) 1 calc R U P A 2
C74B C 0.144(2) 0.3097(6) 0.4041(13) 0.0401(11) Uani 0.324(6) 1 d D U P A 2
H74B H 0.063437 0.309062 0.412769 0.048 Uiso 0.324(6) 1 calc R U P A 2
C75B C 0.2194(16) 0.2849(5) 0.4445(11) 0.0400(10) Uani 0.324(6) 1 d D U P A 2
C76B C 0.177(2) 0.2570(6) 0.5014(12) 0.0412(16) Uani 0.324(6) 1 d D U P A 2
H76D H 0.103322 0.265967 0.521150 0.062 Uiso 0.324(6) 1 calc R U P A 2
H76E H 0.234852 0.254037 0.545902 0.062 Uiso 0.324(6) 1 calc R U P A 2
H76F H 0.163930 0.232637 0.474863 0.062 Uiso 0.324(6) 1 calc R U P A 2


_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
Br1 Ni1 2.3447(8) . ?
Ni1 N1 1.895(4) . ?
Ni1 N2 1.904(4) . ?
N1 C1 1.335(6) . ?
N1 C24 1.435(6) . ?
N2 C3 1.331(6) . ?
N2 C4 1.433(6) . ?
C1 C2 1.407(7) . ?
C1 C20 1.576(6) . ?
C2 C3 1.403(6) . ?
C2 H2 0.9500 . ?
C3 C16 1.576(6) . ?
C4 C5 1.401(8) . ?
C4 C9 1.409(8) . ?
C5 C6 1.402(9) . ?
C5 C13 1.511(9) . ?
C6 C7 1.376(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.372(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.397(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.509(9) . ?
C10 C12 1.537(8) . ?
C10 C11 1.536(8) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.509(9) . ?
C13 C14 1.519(10) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.533(8) . ?
C16 C19 1.543(8) . ?
C16 C17 1.542(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
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 C23 1.530(7) . ?
C20 C22 1.538(8) . ?
C20 C21 1.536(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C29 1.398(8) . ?
C24 C25 1.399(8) . ?
C25 C26 1.413(8) . ?
C25 C33 1.515(9) . ?
C26 C27 1.380(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.365(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.406(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.518(9) . ?
C30 C31 1.537(9) . ?
C30 C32 1.544(9) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.520(8) . ?
C33 C34 1.535(9) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
Co1 C48 2.040(6) . ?
Co1 C39 2.048(5) . ?
Co1 C40 2.050(6) . ?
Co1 C38 2.049(5) . ?
Co1 C47 2.057(6) . ?
Co1 C49 2.050(6) . ?
Co1 C36 2.052(6) . ?
Co1 C37 2.058(5) . ?
Co1 C50 2.059(6) . ?
Co1 C46 2.063(5) . ?
C36 C40 1.430(8) . ?
C36 C37 1.429(8) . ?
C36 C45 1.512(8) . ?
C37 C38 1.434(8) . ?
C37 C44 1.486(8) . ?
C38 C39 1.420(8) . ?
C38 C43 1.506(8) . ?
C39 C40 1.430(8) . ?
C39 C42 1.496(7) . ?
C40 C41 1.488(8) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.427(9) . ?
C46 C50 1.424(9) . ?
C46 C55 1.494(7) . ?
C47 C48 1.430(9) . ?
C47 C54 1.486(9) . ?
C48 C49 1.425(9) . ?
C48 C53 1.508(9) . ?
C49 C50 1.425(9) . ?
C49 C52 1.496(9) . ?
C50 C51 1.497(9) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C61 1.386(9) . ?
C56 C57 1.397(9) . ?
C56 H56 0.9500 . ?
C57 C58 1.385(9) . ?
C57 C62 1.506(9) . ?
C58 C59 1.388(9) . ?
C58 H58 0.9500 . ?
C59 C60 1.399(9) . ?
C59 H59 0.9500 . ?
C60 C61 1.363(10) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C68 1.371(9) . ?
C63 C64 1.386(9) . ?
C63 H63 0.9500 . ?
C64 C65 1.401(9) . ?
C64 C69 1.492(10) . ?
C65 C66 1.354(10) . ?
C65 H65 0.9500 . ?
C66 C67 1.386(9) . ?
C66 H66 0.9500 . ?
C67 C68 1.390(9) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70A C75A 1.374(11) . ?
C70A C71A 1.385(11) . ?
C70A H70A 0.9500 . ?
C71A C72A 1.377(11) . ?
C71A H71A 0.9500 . ?
C72A C73A 1.378(11) . ?
C72A H72A 0.9500 . ?
C73A C74A 1.371(11) . ?
C73A H73A 0.9500 . ?
C74A C75A 1.393(11) . ?
C74A H74A 0.9500 . ?
C75A C76A 1.480(13) . ?
C76A H76A 0.9800 . ?
C76A H76B 0.9800 . ?
C76A H76C 0.9800 . ?
C70B C71B 1.380(14) . ?
C70B C75B 1.376(14) . ?
C70B H70B 0.9500 . ?
C71B C72B 1.382(14) . ?
C71B H71B 0.9500 . ?
C72B C73B 1.365(14) . ?
C72B H72B 0.9500 . ?
C73B C74B 1.370(14) . ?
C73B H73B 0.9500 . ?
C74B C75B 1.380(14) . ?
C74B H74B 0.9500 . ?
C75B C76B 1.486(19) . ?
C76B H76D 0.9800 . ?
C76B H76E 0.9800 . ?
C76B H76F 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
N1 Ni1 N2 98.67(16) . . ?
N1 Ni1 Br1 134.78(12) . . ?
N2 Ni1 Br1 126.53(12) . . ?
C1 N1 C24 126.0(4) . . ?
C1 N1 Ni1 123.6(3) . . ?
C24 N1 Ni1 110.3(3) . . ?
C3 N2 C4 128.3(4) . . ?
C3 N2 Ni1 124.1(3) . . ?
C4 N2 Ni1 107.4(3) . . ?
N1 C1 C2 121.1(4) . . ?
N1 C1 C20 125.8(4) . . ?
C2 C1 C20 113.1(4) . . ?
C3 C2 C1 131.9(4) . . ?
C3 C2 H2 114.1 . . ?
C1 C2 H2 114.1 . . ?
N2 C3 C2 120.6(4) . . ?
N2 C3 C16 126.0(4) . . ?
C2 C3 C16 113.4(4) . . ?
C5 C4 C9 121.1(4) . . ?
C5 C4 N2 119.3(5) . . ?
C9 C4 N2 119.0(5) . . ?
C4 C5 C6 118.2(6) . . ?
C4 C5 C13 121.4(5) . . ?
C6 C5 C13 120.4(6) . . ?
C7 C6 C5 120.8(6) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 120.8(5) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C9 120.8(6) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C4 118.3(6) . . ?
C8 C9 C10 120.4(6) . . ?
C4 C9 C10 121.2(5) . . ?
C9 C10 C12 113.6(5) . . ?
C9 C10 C11 110.2(5) . . ?
C12 C10 C11 110.7(5) . . ?
C9 C10 H10 107.4 . . ?
C12 C10 H10 107.4 . . ?
C11 C10 H10 107.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C5 111.2(6) . . ?
C15 C13 C14 110.5(6) . . ?
C5 C13 C14 113.7(5) . . ?
C15 C13 H13 107.0 . . ?
C5 C13 H13 107.0 . . ?
C14 C13 H13 107.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 C19 109.6(4) . . ?
C18 C16 C17 106.8(5) . . ?
C19 C16 C17 106.1(5) . . ?
C18 C16 C3 108.9(4) . . ?
C19 C16 C3 109.0(4) . . ?
C17 C16 C3 116.3(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C23 C20 C22 106.6(5) . . ?
C23 C20 C21 106.0(5) . . ?
C22 C20 C21 110.3(4) . . ?
C23 C20 C1 118.2(4) . . ?
C22 C20 C1 107.4(5) . . ?
C21 C20 C1 108.2(5) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C24 C25 121.0(5) . . ?
C29 C24 N1 119.3(5) . . ?
C25 C24 N1 119.6(5) . . ?
C24 C25 C26 118.6(6) . . ?
C24 C25 C33 122.2(5) . . ?
C26 C25 C33 119.2(6) . . ?
C27 C26 C25 120.2(6) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 120.7(5) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 121.1(6) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C24 C29 C28 118.4(6) . . ?
C24 C29 C30 122.4(5) . . ?
C28 C29 C30 119.2(6) . . ?
C29 C30 C31 110.6(5) . . ?
C29 C30 C32 112.4(6) . . ?
C31 C30 C32 111.4(6) . . ?
C29 C30 H30 107.4 . . ?
C31 C30 H30 107.4 . . ?
C32 C30 H30 107.4 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C25 C33 C35 113.7(5) . . ?
C25 C33 C34 110.3(5) . . ?
C35 C33 C34 109.1(5) . . ?
C25 C33 H33 107.8 . . ?
C35 C33 H33 107.8 . . ?
C34 C33 H33 107.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C48 Co1 C39 155.0(3) . . ?
C48 Co1 C40 119.4(3) . . ?
C39 Co1 C40 40.8(2) . . ?
C48 Co1 C38 162.4(2) . . ?
C39 Co1 C38 40.6(2) . . ?
C40 Co1 C38 68.5(2) . . ?
C48 Co1 C47 40.9(3) . . ?
C39 Co1 C47 120.6(2) . . ?
C40 Co1 C47 107.4(2) . . ?
C38 Co1 C47 155.7(2) . . ?
C48 Co1 C49 40.8(2) . . ?
C39 Co1 C49 163.3(3) . . ?
C40 Co1 C49 154.3(3) . . ?
C38 Co1 C49 125.8(2) . . ?
C47 Co1 C49 68.4(3) . . ?
C48 Co1 C36 106.6(2) . . ?
C39 Co1 C36 68.5(2) . . ?
C40 Co1 C36 40.8(2) . . ?
C38 Co1 C36 68.3(2) . . ?
C47 Co1 C36 125.2(2) . . ?
C49 Co1 C36 119.5(2) . . ?
C48 Co1 C37 124.4(2) . . ?
C39 Co1 C37 68.7(2) . . ?
C40 Co1 C37 68.8(2) . . ?
C38 Co1 C37 40.9(2) . . ?
C47 Co1 C37 162.0(2) . . ?
C49 Co1 C37 106.9(2) . . ?
C36 Co1 C37 40.7(2) . . ?
C48 Co1 C50 68.4(3) . . ?
C39 Co1 C50 126.5(2) . . ?
C40 Co1 C50 163.5(3) . . ?
C38 Co1 C50 108.6(2) . . ?
C47 Co1 C50 68.2(2) . . ?
C49 Co1 C50 40.6(2) . . ?
C36 Co1 C50 154.8(2) . . ?
C37 Co1 C50 120.4(2) . . ?
C48 Co1 C46 68.5(2) . . ?
C39 Co1 C46 108.7(2) . . ?
C40 Co1 C46 126.0(2) . . ?
C38 Co1 C46 121.3(2) . . ?
C47 Co1 C46 40.5(2) . . ?
C49 Co1 C46 68.2(2) . . ?
C36 Co1 C46 162.8(2) . . ?
C37 Co1 C46 155.6(3) . . ?
C50 Co1 C46 40.4(2) . . ?
C40 C36 C37 108.6(5) . . ?
C40 C36 C45 125.8(6) . . ?
C37 C36 C45 125.5(6) . . ?
C40 C36 Co1 69.5(3) . . ?
C37 C36 Co1 69.9(3) . . ?
C45 C36 Co1 129.4(4) . . ?
C38 C37 C36 107.1(5) . . ?
C38 C37 C44 127.0(6) . . ?
C36 C37 C44 125.8(6) . . ?
C38 C37 Co1 69.2(3) . . ?
C36 C37 Co1 69.4(3) . . ?
C44 C37 Co1 128.6(4) . . ?
C39 C38 C37 108.6(5) . . ?
C39 C38 C43 125.9(5) . . ?
C37 C38 C43 125.3(5) . . ?
C39 C38 Co1 69.7(3) . . ?
C37 C38 Co1 69.9(3) . . ?
C43 C38 Co1 129.7(4) . . ?
C38 C39 C40 108.1(5) . . ?
C38 C39 C42 126.1(5) . . ?
C40 C39 C42 125.6(6) . . ?
C38 C39 Co1 69.8(3) . . ?
C40 C39 Co1 69.6(3) . . ?
C42 C39 Co1 129.8(4) . . ?
C36 C40 C39 107.6(5) . . ?
C36 C40 C41 126.1(6) . . ?
C39 C40 C41 126.3(6) . . ?
C36 C40 Co1 69.7(3) . . ?
C39 C40 Co1 69.5(3) . . ?
C41 C40 Co1 128.3(4) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C37 C44 H44A 109.5 . . ?
C37 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C37 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C36 C45 H45A 109.5 . . ?
C36 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C36 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C50 108.1(5) . . ?
C47 C46 C55 126.0(6) . . ?
C50 C46 C55 125.7(6) . . ?
C47 C46 Co1 69.5(3) . . ?
C50 C46 Co1 69.6(3) . . ?
C55 C46 Co1 130.9(4) . . ?
C46 C47 C48 107.8(5) . . ?
C46 C47 C54 126.0(6) . . ?
C48 C47 C54 126.1(6) . . ?
C46 C47 Co1 70.0(3) . . ?
C48 C47 Co1 68.9(3) . . ?
C54 C47 Co1 129.1(4) . . ?
C49 C48 C47 108.0(6) . . ?
C49 C48 C53 126.2(7) . . ?
C47 C48 C53 125.5(6) . . ?
C49 C48 Co1 70.0(4) . . ?
C47 C48 Co1 70.2(3) . . ?
C53 C48 Co1 129.5(5) . . ?
C50 C49 C48 108.0(6) . . ?
C50 C49 C52 125.4(6) . . ?
C48 C49 C52 126.5(7) . . ?
C50 C49 Co1 70.0(3) . . ?
C48 C49 Co1 69.2(4) . . ?
C52 C49 Co1 129.0(4) . . ?
C49 C50 C46 108.1(5) . . ?
C49 C50 C51 126.1(6) . . ?
C46 C50 C51 125.7(6) . . ?
C49 C50 Co1 69.4(3) . . ?
C46 C50 Co1 69.9(3) . . ?
C51 C50 Co1 128.9(4) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C47 C54 H54A 109.5 . . ?
C47 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C47 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C46 C55 H55A 109.5 . . ?
C46 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C46 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C61 C56 C57 120.6(7) . . ?
C61 C56 H56 119.7 . . ?
C57 C56 H56 119.7 . . ?
C58 C57 C56 118.1(7) . . ?
C58 C57 C62 121.4(6) . . ?
C56 C57 C62 120.6(6) . . ?
C57 C58 C59 121.4(7) . . ?
C57 C58 H58 119.3 . . ?
C59 C58 H58 119.3 . . ?
C58 C59 C60 119.4(7) . . ?
C58 C59 H59 120.3 . . ?
C60 C59 H59 120.3 . . ?
C61 C60 C59 119.6(7) . . ?
C61 C60 H60 120.2 . . ?
C59 C60 H60 120.2 . . ?
C60 C61 C56 120.9(7) . . ?
C60 C61 H61 119.6 . . ?
C56 C61 H61 119.6 . . ?
C57 C62 H62A 109.5 . . ?
C57 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C57 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C68 C63 C64 121.6(6) . . ?
C68 C63 H63 119.2 . . ?
C64 C63 H63 119.2 . . ?
C63 C64 C65 117.3(7) . . ?
C63 C64 C69 120.6(6) . . ?
C65 C64 C69 122.1(6) . . ?
C66 C65 C64 121.0(7) . . ?
C66 C65 H65 119.5 . . ?
C64 C65 H65 119.5 . . ?
C65 C66 C67 121.6(7) . . ?
C65 C66 H66 119.2 . . ?
C67 C66 H66 119.2 . . ?
C66 C67 C68 118.0(7) . . ?
C66 C67 H67 121.0 . . ?
C68 C67 H67 121.0 . . ?
C63 C68 C67 120.5(7) . . ?
C63 C68 H68 119.7 . . ?
C67 C68 H68 119.7 . . ?
C64 C69 H69A 109.5 . . ?
C64 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C64 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C75A C70A C71A 122.2(10) . . ?
C75A C70A H70A 118.9 . . ?
C71A C70A H70A 118.9 . . ?
C72A C71A C70A 119.8(10) . . ?
C72A C71A H71A 120.1 . . ?
C70A C71A H71A 120.1 . . ?
C73A C72A C71A 118.8(10) . . ?
C73A C72A H72A 120.6 . . ?
C71A C72A H72A 120.6 . . ?
C74A C73A C72A 120.8(11) . . ?
C74A C73A H73A 119.6 . . ?
C72A C73A H73A 119.6 . . ?
C73A C74A C75A 121.3(11) . . ?
C73A C74A H74A 119.3 . . ?
C75A C74A H74A 119.3 . . ?
C70A C75A C74A 117.0(10) . . ?
C70A C75A C76A 123.0(9) . . ?
C74A C75A C76A 120.1(9) . . ?
C75A C76A H76A 109.5 . . ?
C75A C76A H76B 109.5 . . ?
H76A C76A H76B 109.5 . . ?
C75A C76A H76C 109.5 . . ?
H76A C76A H76C 109.5 . . ?
H76B C76A H76C 109.5 . . ?
C71B C70B C75B 121(2) . . ?
C71B C70B H70B 119.4 . . ?
C75B C70B H70B 119.4 . . ?
C70B C71B C72B 119(2) . . ?
C70B C71B H71B 120.3 . . ?
C72B C71B H71B 120.3 . . ?
C73B C72B C71B 120(2) . . ?
C73B C72B H72B 120.2 . . ?
C71B C72B H72B 120.2 . . ?
C72B C73B C74B 121(2) . . ?
C72B C73B H73B 119.6 . . ?
C74B C73B H73B 119.6 . . ?
C73B C74B C75B 120(2) . . ?
C73B C74B H74B 119.8 . . ?
C75B C74B H74B 119.8 . . ?
C70B C75B C74B 119(2) . . ?
C70B C75B C76B 120.0(19) . . ?
C74B C75B C76B 121.4(19) . . ?
C75B C76B H76D 109.5 . . ?
C75B C76B H76E 109.5 . . ?
H76D C76B H76E 109.5 . . ?
C75B C76B H76F 109.5 . . ?
H76D C76B H76F 109.5 . . ?
H76E C76B H76F 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
N2 Ni1 N1 C1 -0.5(5) . . . . ?
Br1 Ni1 N1 C1 178.2(4) . . . . ?
N2 Ni1 N1 C24 178.9(4) . . . . ?
Br1 Ni1 N1 C24 -2.4(5) . . . . ?
C24 N1 C1 C2 -178.7(6) . . . . ?
Ni1 N1 C1 C2 0.6(8) . . . . ?
C24 N1 C1 C20 0.8(10) . . . . ?
Ni1 N1 C1 C20 -179.9(4) . . . . ?
N1 C1 C2 C3 -1.3(11) . . . . ?
C20 C1 C2 C3 179.2(6) . . . . ?
C4 N2 C3 C2 -176.2(5) . . . . ?
Ni1 N2 C3 C2 -1.6(7) . . . . ?
C4 N2 C3 C16 4.0(9) . . . . ?
Ni1 N2 C3 C16 178.7(4) . . . . ?
C1 C2 C3 N2 1.8(10) . . . . ?
C1 C2 C3 C16 -178.4(6) . . . . ?
C3 N2 C4 C5 93.2(7) . . . . ?
Ni1 N2 C4 C5 -82.1(5) . . . . ?
C3 N2 C4 C9 -95.3(7) . . . . ?
Ni1 N2 C4 C9 89.3(5) . . . . ?
C9 C4 C5 C6 -2.2(8) . . . . ?
N2 C4 C5 C6 169.1(5) . . . . ?
C9 C4 C5 C13 -179.8(6) . . . . ?
N2 C4 C5 C13 -8.5(8) . . . . ?
C4 C5 C6 C7 0.8(9) . . . . ?
C13 C5 C6 C7 178.3(5) . . . . ?
C5 C6 C7 C8 0.5(8) . . . . ?
C6 C7 C8 C9 -0.4(8) . . . . ?
C7 C8 C9 C4 -1.1(9) . . . . ?
C7 C8 C9 C10 -178.9(5) . . . . ?
C5 C4 C9 C8 2.4(8) . . . . ?
N2 C4 C9 C8 -168.9(5) . . . . ?
C5 C4 C9 C10 -179.8(6) . . . . ?
N2 C4 C9 C10 8.9(8) . . . . ?
C8 C9 C10 C12 -45.3(8) . . . . ?
C4 C9 C10 C12 136.9(6) . . . . ?
C8 C9 C10 C11 79.5(7) . . . . ?
C4 C9 C10 C11 -98.3(6) . . . . ?
C4 C5 C13 C15 111.3(7) . . . . ?
C6 C5 C13 C15 -66.2(8) . . . . ?
C4 C5 C13 C14 -123.1(7) . . . . ?
C6 C5 C13 C14 59.4(8) . . . . ?
N2 C3 C16 C18 -118.4(6) . . . . ?
C2 C3 C16 C18 61.8(6) . . . . ?
N2 C3 C16 C19 122.1(6) . . . . ?
C2 C3 C16 C19 -57.7(6) . . . . ?
N2 C3 C16 C17 2.2(8) . . . . ?
C2 C3 C16 C17 -177.5(5) . . . . ?
N1 C1 C20 C23 -0.5(9) . . . . ?
C2 C1 C20 C23 179.0(6) . . . . ?
N1 C1 C20 C22 120.0(6) . . . . ?
C2 C1 C20 C22 -60.5(6) . . . . ?
N1 C1 C20 C21 -120.9(6) . . . . ?
C2 C1 C20 C21 58.6(6) . . . . ?
C1 N1 C24 C29 92.6(7) . . . . ?
Ni1 N1 C24 C29 -86.8(5) . . . . ?
C1 N1 C24 C25 -92.5(7) . . . . ?
Ni1 N1 C24 C25 88.2(5) . . . . ?
C29 C24 C25 C26 -4.1(8) . . . . ?
N1 C24 C25 C26 -179.0(5) . . . . ?
C29 C24 C25 C33 176.4(6) . . . . ?
N1 C24 C25 C33 1.6(8) . . . . ?
C24 C25 C26 C27 1.8(9) . . . . ?
C33 C25 C26 C27 -178.7(6) . . . . ?
C25 C26 C27 C28 1.2(9) . . . . ?
C26 C27 C28 C29 -2.0(9) . . . . ?
C25 C24 C29 C28 3.3(8) . . . . ?
N1 C24 C29 C28 178.2(5) . . . . ?
C25 C24 C29 C30 -175.3(6) . . . . ?
N1 C24 C29 C30 -0.4(8) . . . . ?
C27 C28 C29 C24 -0.2(9) . . . . ?
C27 C28 C29 C30 178.4(6) . . . . ?
C24 C29 C30 C31 106.8(7) . . . . ?
C28 C29 C30 C31 -71.8(7) . . . . ?
C24 C29 C30 C32 -127.9(6) . . . . ?
C28 C29 C30 C32 53.5(8) . . . . ?
C24 C25 C33 C35 130.9(6) . . . . ?
C26 C25 C33 C35 -48.6(8) . . . . ?
C24 C25 C33 C34 -106.2(7) . . . . ?
C26 C25 C33 C34 74.4(7) . . . . ?
C40 C36 C37 C38 0.4(7) . . . . ?
C45 C36 C37 C38 -176.1(5) . . . . ?
Co1 C36 C37 C38 59.2(4) . . . . ?
C40 C36 C37 C44 177.7(5) . . . . ?
C45 C36 C37 C44 1.3(10) . . . . ?
Co1 C36 C37 C44 -123.4(6) . . . . ?
C40 C36 C37 Co1 -58.9(4) . . . . ?
C45 C36 C37 Co1 124.7(6) . . . . ?
C36 C37 C38 C39 -0.2(6) . . . . ?
C44 C37 C38 C39 -177.6(5) . . . . ?
Co1 C37 C38 C39 59.1(4) . . . . ?
C36 C37 C38 C43 175.6(5) . . . . ?
C44 C37 C38 C43 -1.7(9) . . . . ?
Co1 C37 C38 C43 -125.0(6) . . . . ?
C36 C37 C38 Co1 -59.3(4) . . . . ?
C44 C37 C38 Co1 123.3(6) . . . . ?
C37 C38 C39 C40 0.0(6) . . . . ?
C43 C38 C39 C40 -175.8(6) . . . . ?
Co1 C38 C39 C40 59.3(4) . . . . ?
C37 C38 C39 C42 175.6(5) . . . . ?
C43 C38 C39 C42 -0.2(9) . . . . ?
Co1 C38 C39 C42 -125.1(5) . . . . ?
C37 C38 C39 Co1 -59.3(4) . . . . ?
C43 C38 C39 Co1 124.9(6) . . . . ?
C37 C36 C40 C39 -0.4(7) . . . . ?
C45 C36 C40 C39 176.1(5) . . . . ?
Co1 C36 C40 C39 -59.5(4) . . . . ?
C37 C36 C40 C41 -177.7(6) . . . . ?
C45 C36 C40 C41 -1.2(9) . . . . ?
Co1 C36 C40 C41 123.2(6) . . . . ?
C37 C36 C40 Co1 59.1(4) . . . . ?
C45 C36 C40 Co1 -124.4(6) . . . . ?
C38 C39 C40 C36 0.2(6) . . . . ?
C42 C39 C40 C36 -175.4(5) . . . . ?
Co1 C39 C40 C36 59.6(4) . . . . ?
C38 C39 C40 C41 177.5(6) . . . . ?
C42 C39 C40 C41 1.9(9) . . . . ?
Co1 C39 C40 C41 -123.1(6) . . . . ?
C38 C39 C40 Co1 -59.3(4) . . . . ?
C42 C39 C40 Co1 125.0(5) . . . . ?
C50 C46 C47 C48 0.4(6) . . . . ?
C55 C46 C47 C48 174.9(5) . . . . ?
Co1 C46 C47 C48 -58.8(4) . . . . ?
C50 C46 C47 C54 -176.4(6) . . . . ?
C55 C46 C47 C54 -1.9(9) . . . . ?
Co1 C46 C47 C54 124.5(6) . . . . ?
C50 C46 C47 Co1 59.2(3) . . . . ?
C55 C46 C47 Co1 -126.4(5) . . . . ?
C46 C47 C48 C49 -0.6(7) . . . . ?
C54 C47 C48 C49 176.1(6) . . . . ?
Co1 C47 C48 C49 -60.0(5) . . . . ?
C46 C47 C48 C53 -175.6(6) . . . . ?
C54 C47 C48 C53 1.2(10) . . . . ?
Co1 C47 C48 C53 125.0(6) . . . . ?
C46 C47 C48 Co1 59.4(4) . . . . ?
C54 C47 C48 Co1 -123.8(6) . . . . ?
C47 C48 C49 C50 0.6(8) . . . . ?
C53 C48 C49 C50 175.5(6) . . . . ?
Co1 C48 C49 C50 -59.5(4) . . . . ?
C47 C48 C49 C52 -176.0(6) . . . . ?
C53 C48 C49 C52 -1.1(12) . . . . ?
Co1 C48 C49 C52 123.8(7) . . . . ?
C47 C48 C49 Co1 60.2(4) . . . . ?
C53 C48 C49 Co1 -124.9(7) . . . . ?
C48 C49 C50 C46 -0.4(7) . . . . ?
C52 C49 C50 C46 176.3(6) . . . . ?
Co1 C49 C50 C46 -59.4(4) . . . . ?
C48 C49 C50 C51 -177.2(6) . . . . ?
C52 C49 C50 C51 -0.6(10) . . . . ?
Co1 C49 C50 C51 123.7(6) . . . . ?
C48 C49 C50 Co1 59.0(5) . . . . ?
C52 C49 C50 Co1 -124.3(6) . . . . ?
C47 C46 C50 C49 0.0(6) . . . . ?
C55 C46 C50 C49 -174.5(5) . . . . ?
Co1 C46 C50 C49 59.1(4) . . . . ?
C47 C46 C50 C51 176.9(6) . . . . ?
C55 C46 C50 C51 2.4(9) . . . . ?
Co1 C46 C50 C51 -124.1(6) . . . . ?
C47 C46 C50 Co1 -59.1(4) . . . . ?
C55 C46 C50 Co1 126.4(5) . . . . ?
C61 C56 C57 C58 0.0(10) . . . . ?
C61 C56 C57 C62 -179.7(6) . . . . ?
C56 C57 C58 C59 0.6(10) . . . . ?
C62 C57 C58 C59 -179.8(6) . . . . ?
C57 C58 C59 C60 -0.3(11) . . . . ?
C58 C59 C60 C61 -0.5(12) . . . . ?
C59 C60 C61 C56 1.0(11) . . . . ?
C57 C56 C61 C60 -0.8(11) . . . . ?
C68 C63 C64 C65 0.6(10) . . . . ?
C68 C63 C64 C69 -178.4(7) . . . . ?
C63 C64 C65 C66 -0.9(11) . . . . ?
C69 C64 C65 C66 178.1(7) . . . . ?
C64 C65 C66 C67 0.5(11) . . . . ?
C65 C66 C67 C68 0.2(11) . . . . ?
C64 C63 C68 C67 0.1(11) . . . . ?
C66 C67 C68 C63 -0.5(10) . . . . ?
C75A C70A C71A C72A 0.0(18) . . . . ?
C70A C71A C72A C73A -0.9(16) . . . . ?
C71A C72A C73A C74A 0.2(16) . . . . ?
C72A C73A C74A C75A 1.4(17) . . . . ?
C71A C70A C75A C74A 1.5(18) . . . . ?
C71A C70A C75A C76A -178.6(11) . . . . ?
C73A C74A C75A C70A -2.2(16) . . . . ?
C73A C74A C75A C76A 177.9(10) . . . . ?
C75B C70B C71B C72B -3(4) . . . . ?
C70B C71B C72B C73B 1(4) . . . . ?
C71B C72B C73B C74B -1(4) . . . . ?
C72B C73B C74B C75B 1(4) . . . . ?
C71B C70B C75B C74B 3(4) . . . . ?
C71B C70B C75B C76B -180(2) . . . . ?
C73B C74B C75B C70B -3(4) . . . . ?
C73B C74B C75B C76B -180(2) . . . . ?

_refine_diff_density_max         0.524
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.095

####################################################################### 
# 
# 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_ae15
_database_code_depnum_ccdc_archive 'CCDC 2023971'
loop_
_audit_author_name
_audit_author_address
'Beatrice Cula'
;Humboldt Universitaet zu Berlin
Germany
;
_audit_update_record             
;
2020-12-09 deposited with the CCDC.	2020-12-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H53 Br N2 Ni'
_chemical_formula_weight         640.41

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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+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                   22.236(2)
_cell_length_b                   9.3616(8)
_cell_length_c                   16.9224(18)
_cell_angle_alpha                90
_cell_angle_beta                 106.682(4)
_cell_angle_gamma                90
_cell_volume                     3374.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8394
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      26.36

_exptl_crystal_description       blocks
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.783
_shelx_estimated_absorpt_T_min   0.695
_shelx_estimated_absorpt_T_max   0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6522
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18143
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.376
_diffrn_reflns_theta_max         26.439
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3457
_reflns_number_gt                3025
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Mercury (Wood, 2020)'
_computing_publication_material  'PLATON (Spek 2009)'

_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)+(0.0369P)²+7.0996P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3457
_refine_ls_number_parameters     185
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.0849
_refine_ls_wR_factor_gt          0.0809
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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
Br1 Br 0.5000 -0.00500(3) 0.2500 0.02961(11) Uani 1 2 d S T P . .
Ni1 Ni 0.5000 0.23834(4) 0.2500 0.01547(11) Uani 1 2 d S T P . .
N1 N 0.43885(8) 0.36733(18) 0.20597(10) 0.0140(3) Uani 1 1 d . . . . .
C13 C 0.44340(9) 0.5086(2) 0.20674(12) 0.0136(4) Uani 1 1 d . . . . .
C14 C 0.5000 0.5755(3) 0.2500 0.0142(6) Uani 1 2 d S T P . .
H14 H 0.5000 0.6770 0.2500 0.017 Uiso 1 2 calc R U P . .
C15 C 0.38948(10) 0.6128(2) 0.16270(13) 0.0164(4) Uani 1 1 d . . . . .
C1 C 0.38899(9) 0.2769(2) 0.16167(13) 0.0150(4) Uani 1 1 d . . . . .
C16 C 0.37573(10) 0.7120(2) 0.22800(13) 0.0196(4) Uani 1 1 d . . . . .
H16A H 0.3457 0.7857 0.2005 0.029 Uiso 1 1 calc R U . . .
H16B H 0.4148 0.7573 0.2602 0.029 Uiso 1 1 calc R U . . .
H16C H 0.3579 0.6561 0.2648 0.029 Uiso 1 1 calc R U . . .
C2 C 0.34983(9) 0.2132(2) 0.20460(13) 0.0174(4) Uani 1 1 d . . . . .
C17 C 0.41225(11) 0.7024(3) 0.10036(14) 0.0238(5) Uani 1 1 d . . . . .
H17A H 0.4217 0.6391 0.0594 0.036 Uiso 1 1 calc R U . . .
H17B H 0.4502 0.7551 0.1295 0.036 Uiso 1 1 calc R U . . .
H17C H 0.3793 0.7701 0.0726 0.036 Uiso 1 1 calc R U . . .
C9 C 0.38380(10) 0.2406(2) 0.07902(13) 0.0197(4) Uani 1 1 d . . . . .
C18 C 0.32662(10) 0.5452(3) 0.11536(14) 0.0235(5) Uani 1 1 d . . . . .
H18A H 0.3117 0.4834 0.1525 0.035 Uiso 1 1 calc R U . . .
H18B H 0.3323 0.4884 0.0694 0.035 Uiso 1 1 calc R U . . .
H18C H 0.2957 0.6207 0.0939 0.035 Uiso 1 1 calc R U . . .
C8 C 0.33641(12) 0.1462(3) 0.03897(15) 0.0283(5) Uani 1 1 d . . . . .
H8 H 0.3321 0.1203 -0.0167 0.034 Uiso 1 1 calc R U . . .
C3 C 0.35791(10) 0.2400(2) 0.29571(14) 0.0213(5) Uani 1 1 d . . . . .
H3 H 0.3989 0.2904 0.3189 0.026 Uiso 1 1 calc R U . . .
C7 C 0.29562(12) 0.0895(3) 0.07881(16) 0.0325(6) Uani 1 1 d . . . . .
H7 H 0.2626 0.0283 0.0498 0.039 Uiso 1 1 calc R U . . .
C6 C 0.30275(11) 0.1217(2) 0.16085(16) 0.0260(5) Uani 1 1 d . . . . .
H6 H 0.2749 0.0804 0.1878 0.031 Uiso 1 1 calc R U . . .
C10 C 0.43017(11) 0.2950(3) 0.03534(13) 0.0250(5) Uani 1 1 d . . . . .
H10 H 0.4564 0.3710 0.0705 0.030 Uiso 1 1 calc R U . . .
C4 C 0.36035(13) 0.1003(3) 0.34333(16) 0.0316(6) Uani 1 1 d . . . . .
H4A H 0.3192 0.0536 0.3258 0.047 Uiso 1 1 calc R U . . .
H4B H 0.3714 0.1206 0.4026 0.047 Uiso 1 1 calc R U . . .
H4C H 0.3921 0.0370 0.3321 0.047 Uiso 1 1 calc R U . . .
C11 C 0.47388(13) 0.1734(3) 0.02621(17) 0.0373(6) Uani 1 1 d . . . . .
H11A H 0.4935 0.1308 0.0804 0.056 Uiso 1 1 calc R U . . .
H11B H 0.5065 0.2113 0.0034 0.056 Uiso 1 1 calc R U . . .
H11C H 0.4495 0.1005 -0.0110 0.056 Uiso 1 1 calc R U . . .
C5 C 0.30599(13) 0.3363(3) 0.30868(18) 0.0337(6) Uani 1 1 d . . . . .
H5A H 0.3077 0.4294 0.2830 0.051 Uiso 1 1 calc R U . . .
H5B H 0.3119 0.3491 0.3679 0.051 Uiso 1 1 calc R U . . .
H5C H 0.2650 0.2919 0.2834 0.051 Uiso 1 1 calc R U . . .
C12 C 0.39799(15) 0.3600(3) -0.04907(16) 0.0420(7) Uani 1 1 d . . . . .
H12A H 0.3735 0.2862 -0.0854 0.063 Uiso 1 1 calc R U . . .
H12B H 0.4298 0.3981 -0.0732 0.063 Uiso 1 1 calc R U . . .
H12C H 0.3700 0.4373 -0.0427 0.063 Uiso 1 1 calc R U . . .


_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
Br1 Ni1 2.2781(5) . ?
Ni1 N1 1.8112(17) 2_655 ?
Ni1 N1 1.8112(17) . ?
Ni1 C1 2.518(2) 2_655 ?
N1 C13 1.326(3) . ?
N1 C1 1.425(2) . ?
C13 C14 1.409(2) . ?
C13 C15 1.559(3) . ?
C14 C13 1.409(2) 2_655 ?
C14 H14 0.9500 . ?
C15 C18 1.534(3) . ?
C15 C16 1.540(3) . ?
C15 C17 1.543(3) . ?
C1 C9 1.411(3) . ?
C1 C2 1.416(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C2 C6 1.391(3) . ?
C2 C3 1.521(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C9 C8 1.393(3) . ?
C9 C10 1.519(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C8 C7 1.382(4) . ?
C8 H8 0.9500 . ?
C3 C5 1.529(3) . ?
C3 C4 1.530(3) . ?
C3 H3 1.0000 . ?
C7 C6 1.385(4) . ?
C7 H7 0.9500 . ?
C6 H6 0.9500 . ?
C10 C12 1.528(3) . ?
C10 C11 1.533(4) . ?
C10 H10 1.0000 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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
N1 Ni1 N1 96.38(11) 2_655 . ?
N1 Ni1 Br1 131.81(5) 2_655 . ?
N1 Ni1 Br1 131.81(5) . . ?
N1 Ni1 C1 33.70(7) 2_655 2_655 ?
N1 Ni1 C1 129.87(7) . 2_655 ?
Br1 Ni1 C1 98.23(5) . 2_655 ?
C13 N1 C1 130.05(17) . . ?
C13 N1 Ni1 127.93(14) . . ?
C1 N1 Ni1 101.47(13) . . ?
N1 C13 C14 120.22(19) . . ?
N1 C13 C15 124.97(18) . . ?
C14 C13 C15 114.81(18) . . ?
C13 C14 C13 127.1(3) . 2_655 ?
C13 C14 H14 116.4 . . ?
C13 C14 H14 116.4 2_655 . ?
C18 C15 C16 106.53(17) . . ?
C18 C15 C17 107.20(18) . . ?
C16 C15 C17 109.51(18) . . ?
C18 C15 C13 116.89(17) . . ?
C16 C15 C13 108.56(16) . . ?
C17 C15 C13 108.00(17) . . ?
C9 C1 C2 121.33(19) . . ?
C9 C1 N1 119.62(19) . . ?
C2 C1 N1 118.70(18) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C6 C2 C1 117.8(2) . . ?
C6 C2 C3 119.5(2) . . ?
C1 C2 C3 122.67(18) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C8 C9 C1 118.0(2) . . ?
C8 C9 C10 120.0(2) . . ?
C1 C9 C10 121.86(19) . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C7 C8 C9 121.1(2) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C2 C3 C5 111.6(2) . . ?
C2 C3 C4 111.65(19) . . ?
C5 C3 C4 110.0(2) . . ?
C2 C3 H3 107.8 . . ?
C5 C3 H3 107.8 . . ?
C4 C3 H3 107.8 . . ?
C8 C7 C6 120.2(2) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C6 C2 121.3(2) . . ?
C7 C6 H6 119.3 . . ?
C2 C6 H6 119.3 . . ?
C9 C10 C12 112.8(2) . . ?
C9 C10 C11 109.8(2) . . ?
C12 C10 C11 110.0(2) . . ?
C9 C10 H10 108.0 . . ?
C12 C10 H10 108.0 . . ?
C11 C10 H10 108.0 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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
N1 Ni1 N1 C13 2.25(14) 2_655 . . . ?
Br1 Ni1 N1 C13 -177.75(14) . . . . ?
C1 Ni1 N1 C13 6.3(2) 2_655 . . . ?
N1 Ni1 N1 C1 174.35(15) 2_655 . . . ?
Br1 Ni1 N1 C1 -5.64(15) . . . . ?
C1 Ni1 N1 C1 178.43(4) 2_655 . . . ?
C1 N1 C13 C14 -174.23(17) . . . . ?
Ni1 N1 C13 C14 -4.4(3) . . . . ?
C1 N1 C13 C15 6.2(3) . . . . ?
Ni1 N1 C13 C15 176.04(14) . . . . ?
N1 C13 C14 C13 2.20(14) . . . 2_655 ?
C15 C13 C14 C13 -178.16(17) . . . 2_655 ?
N1 C13 C15 C18 0.2(3) . . . . ?
C14 C13 C15 C18 -179.45(16) . . . . ?
N1 C13 C15 C16 120.6(2) . . . . ?
C14 C13 C15 C16 -59.0(2) . . . . ?
N1 C13 C15 C17 -120.7(2) . . . . ?
C14 C13 C15 C17 59.7(2) . . . . ?
C13 N1 C1 C9 82.7(3) . . . . ?
Ni1 N1 C1 C9 -89.15(19) . . . . ?
C13 N1 C1 C2 -104.0(3) . . . . ?
Ni1 N1 C1 C2 84.17(18) . . . . ?
C9 C1 C2 C6 -4.8(3) . . . . ?
N1 C1 C2 C6 -177.96(19) . . . . ?
C9 C1 C2 C3 174.55(19) . . . . ?
N1 C1 C2 C3 1.4(3) . . . . ?
C2 C1 C9 C8 3.7(3) . . . . ?
N1 C1 C9 C8 176.80(19) . . . . ?
C2 C1 C9 C10 -172.9(2) . . . . ?
N1 C1 C9 C10 0.2(3) . . . . ?
C1 C9 C8 C7 0.0(4) . . . . ?
C10 C9 C8 C7 176.7(2) . . . . ?
C6 C2 C3 C5 -73.7(3) . . . . ?
C1 C2 C3 C5 106.9(2) . . . . ?
C6 C2 C3 C4 49.9(3) . . . . ?
C1 C2 C3 C4 -129.5(2) . . . . ?
C9 C8 C7 C6 -2.5(4) . . . . ?
C8 C7 C6 C2 1.3(4) . . . . ?
C1 C2 C6 C7 2.2(3) . . . . ?
C3 C2 C6 C7 -177.1(2) . . . . ?
C8 C9 C10 C12 52.9(3) . . . . ?
C1 C9 C10 C12 -130.6(2) . . . . ?
C8 C9 C10 C11 -70.1(3) . . . . ?
C1 C9 C10 C11 106.4(2) . . . . ?

_refine_diff_density_max         0.332
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.064

# start Validation Reply Form
_vrf_PLAT232_ae15                
;
PROBLEM: Hirshfeld Test Diff (M-X)  Ni1      --C1       .       10.4 s.u.  
RESPONSE: There is no chemical bond between Ni1 and C1.
;
# end Validation Reply Form


_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_pz471_sq
_database_code_depnum_ccdc_archive 'CCDC 2024643'
loop_
_audit_author_name
_audit_author_address
'Beatrice Cula'
;Humboldt Universitaet zu Berlin
Germany
;
_audit_update_record             
;
2020-12-09 deposited with the CCDC.	2020-12-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H53 Br N2 Ni, C10 H10 Co'
_chemical_formula_sum            'C45 H63 Br Co N2 Ni'
_chemical_formula_weight         829.52

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'
Co Co 0.3494 0.9721 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   20.8867(13)
_cell_length_b                   9.7066(5)
_cell_length_c                   23.3746(14)
_cell_angle_alpha                90
_cell_angle_beta                 109.046(2)
_cell_angle_gamma                90
_cell_volume                     4479.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9997
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      25.09

_exptl_crystal_description       fragment
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_F_000             1748
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    1.712
_shelx_estimated_absorpt_T_min   0.610
_shelx_estimated_absorpt_T_max   0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4995
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS


_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55670
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_av_R_equivalents  0.1069
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.274
_diffrn_reflns_theta_max         25.208
_diffrn_reflns_theta_full        25.208
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8037
_reflns_number_gt                6253
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Wood, 2020)'
_computing_publication_material  'PLATON (Spek 2009)'
_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)+(0.0204P)²+27.0061P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8037
_refine_ls_number_parameters     466
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.1302
_refine_ls_wR_factor_gt          0.1197
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_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
Br1 Br 0.38366(3) 0.63235(6) 0.00172(2) 0.02312(15) Uani 1 1 d . . . . .
Ni1 Ni 0.28577(3) 0.74129(6) 0.00746(3) 0.01341(15) Uani 1 1 d . . . . .
N1 N 0.21686(19) 0.8389(4) -0.05212(17) 0.0116(8) Uani 1 1 d . . . . .
N2 N 0.2533(2) 0.7616(4) 0.07361(18) 0.0152(9) Uani 1 1 d . . . . .
C16 C 0.3008(2) 0.7024(5) 0.1269(2) 0.0153(11) Uani 1 1 d . . . . .
C3 C 0.2294(3) 0.7286(5) -0.2005(2) 0.0195(12) Uani 1 1 d . . . . .
H3 H 0.213407 0.656918 -0.229351 0.023 Uiso 1 1 calc R U . . .
C15 C 0.1969(2) 0.8299(5) 0.0707(2) 0.0148(11) Uani 1 1 d . . . . .
C2 C 0.2074(2) 0.7337(5) -0.1503(2) 0.0161(11) Uani 1 1 d . . . . .
C17 C 0.2951(2) 0.5611(5) 0.1388(2) 0.0161(11) Uani 1 1 d . . . . .
C5 C 0.2985(3) 0.9283(5) -0.1669(2) 0.0210(12) Uani 1 1 d . . . . .
H5 H 0.328945 0.994667 -0.173212 0.025 Uiso 1 1 calc R U . . .
C25 C 0.2376(3) 0.4720(5) 0.0997(2) 0.0215(12) Uani 1 1 d . . . . .
H25 H 0.203508 0.534400 0.071684 0.026 Uiso 1 1 calc R U . . .
C10 C 0.1582(3) 0.6262(5) -0.1413(2) 0.0176(11) Uani 1 1 d . . . . .
H10 H 0.133942 0.668310 -0.115163 0.021 Uiso 1 1 calc R U . . .
C13 C 0.1650(3) 0.8999(5) -0.0408(2) 0.0164(11) Uani 1 1 d . . . . .
C21 C 0.3552(3) 0.7831(5) 0.1633(2) 0.0192(12) Uani 1 1 d . . . . .
C14 C 0.1569(3) 0.8908(5) 0.0165(2) 0.0177(11) Uani 1 1 d . . . . .
H14 H 0.117065 0.933942 0.018884 0.021 Uiso 1 1 calc R U . . .
C1 C 0.2329(2) 0.8396(5) -0.1068(2) 0.0164(11) Uani 1 1 d . . . . .
C6 C 0.2794(3) 0.9366(5) -0.1150(2) 0.0173(11) Uani 1 1 d . . . . .
C22 C 0.3610(3) 0.9342(6) 0.1492(3) 0.0289(13) Uani 1 1 d . . . . .
H22 H 0.317231 0.962678 0.118426 0.035 Uiso 1 1 calc R U . . .
C4 C 0.2738(3) 0.8251(6) -0.2093(2) 0.0223(12) Uani 1 1 d . . . . .
H4 H 0.287452 0.820702 -0.244282 0.027 Uiso 1 1 calc R U . . .
C18 C 0.3454(3) 0.5054(6) 0.1890(2) 0.0212(12) Uani 1 1 d . . . . .
H18 H 0.343111 0.410577 0.198207 0.025 Uiso 1 1 calc R U . . .
C20 C 0.4023(3) 0.7218(6) 0.2124(2) 0.0258(13) Uani 1 1 d . . . . .
H20 H 0.438510 0.775663 0.237687 0.031 Uiso 1 1 calc R U . . .
C32 C 0.1073(3) 0.9864(5) -0.0864(2) 0.0212(12) Uani 1 1 d . . . . .
C8 C 0.3871(3) 1.0381(6) -0.0424(3) 0.0334(15) Uani 1 1 d . . . . .
H8A H 0.399734 0.947570 -0.023530 0.050 Uiso 1 1 calc R U . . .
H8B H 0.404487 1.110321 -0.011966 0.050 Uiso 1 1 calc R U . . .
H8C H 0.406392 1.049663 -0.075052 0.050 Uiso 1 1 calc R U . . .
C7 C 0.3094(3) 1.0487(5) -0.0684(3) 0.0242(13) Uani 1 1 d . . . . .
H7 H 0.290905 1.036267 -0.034321 0.029 Uiso 1 1 calc R U . . .
C19 C 0.3982(3) 0.5837(6) 0.2256(2) 0.0256(13) Uani 1 1 d . . . . .
H19 H 0.431283 0.543222 0.259488 0.031 Uiso 1 1 calc R U . . .
C29 C 0.0975(3) 0.7898(6) 0.1076(3) 0.0301(14) Uani 1 1 d . . . . .
H29A H 0.099541 0.691731 0.098396 0.045 Uiso 1 1 calc R U . . .
H29B H 0.067397 0.837372 0.071921 0.045 Uiso 1 1 calc R U . . .
H29C H 0.080133 0.800532 0.141495 0.045 Uiso 1 1 calc R U . . .
C33 C 0.1125(3) 1.0016(6) -0.1505(2) 0.0266(13) Uani 1 1 d . . . . .
H33A H 0.111369 0.910160 -0.168594 0.040 Uiso 1 1 calc R U . . .
H33B H 0.155163 1.047559 -0.147846 0.040 Uiso 1 1 calc R U . . .
H33C H 0.074385 1.056595 -0.175663 0.040 Uiso 1 1 calc R U . . .
C28 C 0.1686(3) 0.8521(6) 0.1245(2) 0.0240(12) Uani 1 1 d . . . . .
C34 C 0.1074(3) 1.1335(6) -0.0617(3) 0.0301(14) Uani 1 1 d . . . . .
H34A H 0.074319 1.190061 -0.091939 0.045 Uiso 1 1 calc R U . . .
H34B H 0.152618 1.173816 -0.052736 0.045 Uiso 1 1 calc R U . . .
H34C H 0.095313 1.130203 -0.024539 0.045 Uiso 1 1 calc R U . . .
C23 C 0.4172(3) 0.9556(6) 0.1215(3) 0.0364(15) Uani 1 1 d . . . . .
H23A H 0.461085 0.933927 0.151709 0.055 Uiso 1 1 calc R U . . .
H23B H 0.417059 1.051758 0.108700 0.055 Uiso 1 1 calc R U . . .
H23C H 0.409472 0.894887 0.086419 0.055 Uiso 1 1 calc R U . . .
C24 C 0.3728(3) 1.0272(6) 0.2054(3) 0.0382(16) Uani 1 1 d . . . . .
H24A H 0.338742 1.006675 0.224709 0.057 Uiso 1 1 calc R U . . .
H24B H 0.369122 1.124109 0.192937 0.057 Uiso 1 1 calc R U . . .
H24C H 0.418138 1.009897 0.234135 0.057 Uiso 1 1 calc R U . . .
C26 C 0.2624(3) 0.3727(7) 0.0612(3) 0.0362(15) Uani 1 1 d . . . . .
H26A H 0.283857 0.424640 0.036392 0.054 Uiso 1 1 calc R U . . .
H26B H 0.223935 0.320400 0.034793 0.054 Uiso 1 1 calc R U . . .
H26C H 0.295429 0.308931 0.087548 0.054 Uiso 1 1 calc R U . . .
C9 C 0.2888(3) 1.1926(6) -0.0953(3) 0.0425(18) Uani 1 1 d . . . . .
H9A H 0.307573 1.208402 -0.128103 0.064 Uiso 1 1 calc R U . . .
H9B H 0.306477 1.262223 -0.063715 0.064 Uiso 1 1 calc R U . . .
H9C H 0.239332 1.199019 -0.111260 0.064 Uiso 1 1 calc R U . . .
C30 C 0.2085(3) 0.7877(7) 0.1863(2) 0.0332(15) Uani 1 1 d . . . . .
H30A H 0.186434 0.811615 0.216126 0.050 Uiso 1 1 calc R U . . .
H30B H 0.254944 0.823412 0.199842 0.050 Uiso 1 1 calc R U . . .
H30C H 0.209471 0.687322 0.182288 0.050 Uiso 1 1 calc R U . . .
C35 C 0.0388(3) 0.9179(6) -0.0945(3) 0.0338(15) Uani 1 1 d . . . . .
H35A H 0.002453 0.973927 -0.121644 0.051 Uiso 1 1 calc R U . . .
H35B H 0.032035 0.910162 -0.055036 0.051 Uiso 1 1 calc R U . . .
H35C H 0.038100 0.825864 -0.111883 0.051 Uiso 1 1 calc R U . . .
C27 C 0.2022(3) 0.3935(7) 0.1373(3) 0.0427(17) Uani 1 1 d . . . . .
H27A H 0.234707 0.332383 0.165683 0.064 Uiso 1 1 calc R U . . .
H27B H 0.165101 0.338699 0.110402 0.064 Uiso 1 1 calc R U . . .
H27C H 0.183959 0.459107 0.159873 0.064 Uiso 1 1 calc R U . . .
C31 C 0.1653(3) 1.0089(6) 0.1353(3) 0.0356(15) Uani 1 1 d . . . . .
H31A H 0.151420 1.024717 0.170923 0.053 Uiso 1 1 calc R U . . .
H31B H 0.132378 1.051560 0.099762 0.053 Uiso 1 1 calc R U . . .
H31C H 0.210070 1.049771 0.141926 0.053 Uiso 1 1 calc R U . . .
C11 C 0.1052(4) 0.5808(7) -0.1998(3) 0.055(2) Uani 1 1 d . . . . .
H11A H 0.127288 0.532968 -0.225201 0.082 Uiso 1 1 calc R U . . .
H11B H 0.081012 0.661772 -0.221410 0.082 Uiso 1 1 calc R U . . .
H11C H 0.072943 0.518459 -0.190609 0.082 Uiso 1 1 calc R U . . .
C12 C 0.1956(3) 0.5025(7) -0.1088(4) 0.052(2) Uani 1 1 d . . . . .
H12A H 0.219200 0.457800 -0.133819 0.078 Uiso 1 1 calc R U . . .
H12B H 0.163463 0.437649 -0.101071 0.078 Uiso 1 1 calc R U . . .
H12C H 0.228725 0.531237 -0.070274 0.078 Uiso 1 1 calc R U . . .
Co1 Co 0.54496(3) 0.43414(7) 0.14668(3) 0.01634(17) Uani 1 1 d . . . . .
C36 C 0.4877(3) 0.3094(6) 0.0804(2) 0.0267(13) Uani 1 1 d . . . . .
H36 H 0.475905 0.324604 0.038057 0.032 Uiso 1 1 calc R U . . .
C37 C 0.4508(3) 0.3545(5) 0.1178(3) 0.0245(13) Uani 1 1 d . . . . .
H37 H 0.409815 0.405865 0.104932 0.029 Uiso 1 1 calc R U . . .
C41 C 0.5343(3) 0.6416(5) 0.1363(3) 0.0289(14) Uani 1 1 d . . . . .
H41 H 0.493119 0.691042 0.119840 0.035 Uiso 1 1 calc R U . . .
C40 C 0.5459(3) 0.2370(5) 0.1174(2) 0.0244(12) Uani 1 1 d . . . . .
H40 H 0.579760 0.195361 0.104190 0.029 Uiso 1 1 calc R U . . .
C38 C 0.4844(3) 0.3110(6) 0.1769(3) 0.0260(13) Uani 1 1 d . . . . .
H38 H 0.470306 0.326980 0.211037 0.031 Uiso 1 1 calc R U . . .
C42 C 0.5649(3) 0.6071(6) 0.1981(3) 0.0270(13) Uani 1 1 d . . . . .
H42 H 0.547955 0.628640 0.230138 0.032 Uiso 1 1 calc R U . . .
C39 C 0.5440(3) 0.2382(5) 0.1770(2) 0.0231(12) Uani 1 1 d . . . . .
H39 H 0.576579 0.197850 0.211261 0.028 Uiso 1 1 calc R U . . .
C44 C 0.6325(3) 0.5211(6) 0.1453(3) 0.0254(13) Uani 1 1 d . . . . .
H44 H 0.668026 0.475352 0.135878 0.030 Uiso 1 1 calc R U . . .
C45 C 0.5754(3) 0.5902(5) 0.1029(3) 0.0279(14) Uani 1 1 d . . . . .
H45 H 0.566799 0.599718 0.060570 0.033 Uiso 1 1 calc R U . . .
C43 C 0.6258(3) 0.5340(6) 0.2036(3) 0.0261(13) Uani 1 1 d . . . . .
H43 H 0.656888 0.499658 0.240233 0.031 Uiso 1 1 calc R U . . .


_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
Br1 Ni1 2.3443(8) . ?
Ni1 N2 1.891(4) . ?
Ni1 N1 1.898(4) . ?
N1 C13 1.333(6) . ?
N1 C1 1.423(6) . ?
N2 C15 1.333(6) . ?
N2 C16 1.436(6) . ?
C16 C17 1.412(7) . ?
C16 C21 1.412(7) . ?
C3 C4 1.381(8) . ?
C3 C2 1.395(7) . ?
C3 H3 0.9500 . ?
C15 C14 1.400(7) . ?
C15 C28 1.570(7) . ?
C2 C1 1.422(7) . ?
C2 C10 1.525(7) . ?
C17 C18 1.403(7) . ?
C17 C25 1.520(7) . ?
C5 C4 1.385(8) . ?
C5 C6 1.398(7) . ?
C5 H5 0.9500 . ?
C25 C26 1.521(8) . ?
C25 C27 1.524(8) . ?
C25 H25 1.0000 . ?
C10 C12 1.497(7) . ?
C10 C11 1.518(7) . ?
C10 H10 1.0000 . ?
C13 C14 1.407(7) . ?
C13 C32 1.568(7) . ?
C21 C20 1.379(7) . ?
C21 C22 1.516(8) . ?
C14 H14 0.9500 . ?
C1 C6 1.409(7) . ?
C6 C7 1.522(7) . ?
C22 C23 1.529(8) . ?
C22 C24 1.546(8) . ?
C22 H22 1.0000 . ?
C4 H4 0.9500 . ?
C18 C19 1.381(8) . ?
C18 H18 0.9500 . ?
C20 C19 1.385(8) . ?
C20 H20 0.9500 . ?
C32 C35 1.532(8) . ?
C32 C34 1.540(7) . ?
C32 C33 1.543(8) . ?
C8 C7 1.539(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 C9 1.534(8) . ?
C7 H7 1.0000 . ?
C19 H19 0.9500 . ?
C29 C28 1.530(8) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C28 C30 1.546(8) . ?
C28 C31 1.548(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
Co1 C37 2.014(5) . ?
Co1 C36 2.022(5) . ?
Co1 C44 2.024(5) . ?
Co1 C43 2.024(5) . ?
Co1 C38 2.026(6) . ?
Co1 C42 2.027(5) . ?
Co1 C39 2.032(5) . ?
Co1 C41 2.032(5) . ?
Co1 C40 2.035(5) . ?
Co1 C45 2.043(6) . ?
C36 C37 1.412(8) . ?
C36 C40 1.426(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.395(8) . ?
C37 H37 0.9500 . ?
C41 C42 1.416(8) . ?
C41 C45 1.427(8) . ?
C41 H41 0.9500 . ?
C40 C39 1.406(8) . ?
C40 H40 0.9500 . ?
C38 C39 1.430(8) . ?
C38 H38 0.9500 . ?
C42 C43 1.425(8) . ?
C42 H42 0.9500 . ?
C39 H39 0.9500 . ?
C44 C43 1.421(8) . ?
C44 C45 1.443(8) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C43 H43 0.9500 . ?

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 N1 99.18(17) . . ?
N2 Ni1 Br1 130.26(12) . . ?
N1 Ni1 Br1 130.55(12) . . ?
C13 N1 C1 128.3(4) . . ?
C13 N1 Ni1 123.2(3) . . ?
C1 N1 Ni1 108.5(3) . . ?
C15 N2 C16 126.3(4) . . ?
C15 N2 Ni1 123.8(3) . . ?
C16 N2 Ni1 109.7(3) . . ?
C17 C16 C21 121.5(5) . . ?
C17 C16 N2 118.7(4) . . ?
C21 C16 N2 119.5(4) . . ?
C4 C3 C2 121.6(5) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
N2 C15 C14 120.9(5) . . ?
N2 C15 C28 125.8(4) . . ?
C14 C15 C28 113.4(4) . . ?
C3 C2 C1 118.6(5) . . ?
C3 C2 C10 120.8(4) . . ?
C1 C2 C10 120.6(4) . . ?
C18 C17 C16 116.8(5) . . ?
C18 C17 C25 120.8(5) . . ?
C16 C17 C25 122.4(4) . . ?
C4 C5 C6 121.2(5) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C17 C25 C26 111.3(5) . . ?
C17 C25 C27 112.0(5) . . ?
C26 C25 C27 110.3(5) . . ?
C17 C25 H25 107.7 . . ?
C26 C25 H25 107.7 . . ?
C27 C25 H25 107.7 . . ?
C12 C10 C11 109.3(5) . . ?
C12 C10 C2 110.8(4) . . ?
C11 C10 C2 113.6(5) . . ?
C12 C10 H10 107.6 . . ?
C11 C10 H10 107.6 . . ?
C2 C10 H10 107.6 . . ?
N1 C13 C14 121.2(4) . . ?
N1 C13 C32 126.7(5) . . ?
C14 C13 C32 112.1(4) . . ?
C20 C21 C16 118.5(5) . . ?
C20 C21 C22 120.8(5) . . ?
C16 C21 C22 120.7(5) . . ?
C15 C14 C13 131.8(5) . . ?
C15 C14 H14 114.1 . . ?
C13 C14 H14 114.1 . . ?
C6 C1 C2 120.0(5) . . ?
C6 C1 N1 120.0(4) . . ?
C2 C1 N1 119.7(4) . . ?
C5 C6 C1 119.0(5) . . ?
C5 C6 C7 119.6(5) . . ?
C1 C6 C7 121.4(5) . . ?
C21 C22 C23 110.5(5) . . ?
C21 C22 C24 112.5(5) . . ?
C23 C22 C24 110.3(5) . . ?
C21 C22 H22 107.8 . . ?
C23 C22 H22 107.8 . . ?
C24 C22 H22 107.8 . . ?
C3 C4 C5 119.7(5) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C19 C18 C17 122.3(5) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C21 C20 C19 121.6(5) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C35 C32 C34 109.6(5) . . ?
C35 C32 C33 106.4(5) . . ?
C34 C32 C33 106.5(4) . . ?
C35 C32 C13 109.4(4) . . ?
C34 C32 C13 109.5(4) . . ?
C33 C32 C13 115.3(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C7 C9 111.3(5) . . ?
C6 C7 C8 111.7(4) . . ?
C9 C7 C8 109.9(5) . . ?
C6 C7 H7 107.9 . . ?
C9 C7 H7 107.9 . . ?
C8 C7 H7 107.9 . . ?
C18 C19 C20 119.3(5) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C28 C30 105.3(5) . . ?
C29 C28 C31 109.9(5) . . ?
C30 C28 C31 106.5(5) . . ?
C29 C28 C15 109.0(4) . . ?
C30 C28 C15 117.7(4) . . ?
C31 C28 C15 108.3(4) . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C37 Co1 C36 40.9(2) . . ?
C37 Co1 C44 160.6(2) . . ?
C36 Co1 C44 123.3(2) . . ?
C37 Co1 C43 156.7(2) . . ?
C36 Co1 C43 161.6(2) . . ?
C44 Co1 C43 41.1(2) . . ?
C37 Co1 C38 40.4(2) . . ?
C36 Co1 C38 68.5(2) . . ?
C44 Co1 C38 157.1(2) . . ?
C43 Co1 C38 122.4(2) . . ?
C37 Co1 C42 120.4(2) . . ?
C36 Co1 C42 155.0(2) . . ?
C44 Co1 C42 69.6(2) . . ?
C43 Co1 C42 41.2(2) . . ?
C38 Co1 C42 108.2(2) . . ?
C37 Co1 C39 68.8(2) . . ?
C36 Co1 C39 68.7(2) . . ?
C44 Co1 C39 120.5(2) . . ?
C43 Co1 C39 108.7(2) . . ?
C38 Co1 C39 41.3(2) . . ?
C42 Co1 C39 126.3(2) . . ?
C37 Co1 C41 106.5(2) . . ?
C36 Co1 C41 119.2(2) . . ?
C44 Co1 C41 69.4(2) . . ?
C43 Co1 C41 68.8(2) . . ?
C38 Co1 C41 124.7(2) . . ?
C42 Co1 C41 40.8(2) . . ?
C39 Co1 C41 163.0(2) . . ?
C37 Co1 C40 69.0(2) . . ?
C36 Co1 C40 41.2(2) . . ?
C44 Co1 C40 106.2(2) . . ?
C43 Co1 C40 125.1(2) . . ?
C38 Co1 C40 68.8(2) . . ?
C42 Co1 C40 162.9(2) . . ?
C39 Co1 C40 40.5(2) . . ?
C41 Co1 C40 154.8(2) . . ?
C37 Co1 C45 123.1(2) . . ?
C36 Co1 C45 105.2(2) . . ?
C44 Co1 C45 41.6(2) . . ?
C43 Co1 C45 69.2(2) . . ?
C38 Co1 C45 160.7(2) . . ?
C42 Co1 C45 69.3(2) . . ?
C39 Co1 C45 155.4(2) . . ?
C41 Co1 C45 41.0(2) . . ?
C40 Co1 C45 119.4(2) . . ?
C37 C36 C40 107.9(5) . . ?
C37 C36 Co1 69.2(3) . . ?
C40 C36 Co1 69.9(3) . . ?
C37 C36 H36 126.1 . . ?
C40 C36 H36 126.1 . . ?
Co1 C36 H36 126.4 . . ?
C38 C37 C36 108.6(5) . . ?
C38 C37 Co1 70.3(3) . . ?
C36 C37 Co1 69.8(3) . . ?
C38 C37 H37 125.7 . . ?
C36 C37 H37 125.7 . . ?
Co1 C37 H37 125.8 . . ?
C42 C41 C45 108.9(5) . . ?
C42 C41 Co1 69.4(3) . . ?
C45 C41 Co1 69.9(3) . . ?
C42 C41 H41 125.5 . . ?
C45 C41 H41 125.5 . . ?
Co1 C41 H41 126.7 . . ?
C39 C40 C36 107.7(5) . . ?
C39 C40 Co1 69.7(3) . . ?
C36 C40 Co1 68.9(3) . . ?
C39 C40 H40 126.2 . . ?
C36 C40 H40 126.2 . . ?
Co1 C40 H40 126.8 . . ?
C37 C38 C39 108.0(5) . . ?
C37 C38 Co1 69.3(3) . . ?
C39 C38 Co1 69.6(3) . . ?
C37 C38 H38 126.0 . . ?
C39 C38 H38 126.0 . . ?
Co1 C38 H38 126.7 . . ?
C41 C42 C43 107.6(5) . . ?
C41 C42 Co1 69.8(3) . . ?
C43 C42 Co1 69.3(3) . . ?
C41 C42 H42 126.2 . . ?
C43 C42 H42 126.2 . . ?
Co1 C42 H42 126.3 . . ?
C40 C39 C38 107.9(5) . . ?
C40 C39 Co1 69.9(3) . . ?
C38 C39 Co1 69.2(3) . . ?
C40 C39 H39 126.0 . . ?
C38 C39 H39 126.0 . . ?
Co1 C39 H39 126.5 . . ?
C43 C44 C45 107.5(5) . . ?
C43 C44 Co1 69.5(3) . . ?
C45 C44 Co1 69.9(3) . . ?
C43 C44 H44 126.3 . . ?
C45 C44 H44 126.3 . . ?
Co1 C44 H44 125.9 . . ?
C41 C45 C44 107.2(5) . . ?
C41 C45 Co1 69.1(3) . . ?
C44 C45 Co1 68.5(3) . . ?
C41 C45 H45 126.4 . . ?
C44 C45 H45 126.4 . . ?
Co1 C45 H45 127.5 . . ?
C44 C43 C42 108.8(5) . . ?
C44 C43 Co1 69.4(3) . . ?
C42 C43 Co1 69.5(3) . . ?
C44 C43 H43 125.6 . . ?
C42 C43 H43 125.6 . . ?
Co1 C43 H43 127.0 . . ?

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
N2 Ni1 N1 C13 1.2(4) . . . . ?
Br1 Ni1 N1 C13 -177.4(3) . . . . ?
N2 Ni1 N1 C1 178.4(3) . . . . ?
Br1 Ni1 N1 C1 -0.3(4) . . . . ?
N1 Ni1 N2 C15 -0.4(4) . . . . ?
Br1 Ni1 N2 C15 178.3(3) . . . . ?
N1 Ni1 N2 C16 -176.0(3) . . . . ?
Br1 Ni1 N2 C16 2.7(4) . . . . ?
C15 N2 C16 C17 96.4(6) . . . . ?
Ni1 N2 C16 C17 -88.2(5) . . . . ?
C15 N2 C16 C21 -88.9(6) . . . . ?
Ni1 N2 C16 C21 86.6(5) . . . . ?
C16 N2 C15 C14 175.7(5) . . . . ?
Ni1 N2 C15 C14 0.8(7) . . . . ?
C16 N2 C15 C28 -3.9(8) . . . . ?
Ni1 N2 C15 C28 -178.7(4) . . . . ?
C4 C3 C2 C1 -1.4(7) . . . . ?
C4 C3 C2 C10 180.0(4) . . . . ?
C21 C16 C17 C18 1.0(7) . . . . ?
N2 C16 C17 C18 175.6(4) . . . . ?
C21 C16 C17 C25 -179.0(5) . . . . ?
N2 C16 C17 C25 -4.4(7) . . . . ?
C18 C17 C25 C26 -72.4(6) . . . . ?
C16 C17 C25 C26 107.6(6) . . . . ?
C18 C17 C25 C27 51.6(7) . . . . ?
C16 C17 C25 C27 -128.3(5) . . . . ?
C3 C2 C10 C12 86.8(6) . . . . ?
C1 C2 C10 C12 -91.7(6) . . . . ?
C3 C2 C10 C11 -36.8(7) . . . . ?
C1 C2 C10 C11 144.7(5) . . . . ?
C1 N1 C13 C14 -179.0(5) . . . . ?
Ni1 N1 C13 C14 -2.4(6) . . . . ?
C1 N1 C13 C32 1.4(8) . . . . ?
Ni1 N1 C13 C32 177.9(4) . . . . ?
C17 C16 C21 C20 -1.8(8) . . . . ?
N2 C16 C21 C20 -176.4(5) . . . . ?
C17 C16 C21 C22 179.1(5) . . . . ?
N2 C16 C21 C22 4.5(7) . . . . ?
N2 C15 C14 C13 -2.3(9) . . . . ?
C28 C15 C14 C13 177.4(5) . . . . ?
N1 C13 C14 C15 3.1(9) . . . . ?
C32 C13 C14 C15 -177.2(5) . . . . ?
C3 C2 C1 C6 0.1(7) . . . . ?
C10 C2 C1 C6 178.6(4) . . . . ?
C3 C2 C1 N1 -173.5(4) . . . . ?
C10 C2 C1 N1 5.1(7) . . . . ?
C13 N1 C1 C6 95.1(6) . . . . ?
Ni1 N1 C1 C6 -81.9(5) . . . . ?
C13 N1 C1 C2 -91.3(6) . . . . ?
Ni1 N1 C1 C2 91.7(4) . . . . ?
C4 C5 C6 C1 -1.5(7) . . . . ?
C4 C5 C6 C7 178.0(5) . . . . ?
C2 C1 C6 C5 1.4(7) . . . . ?
N1 C1 C6 C5 174.9(4) . . . . ?
C2 C1 C6 C7 -178.2(4) . . . . ?
N1 C1 C6 C7 -4.6(7) . . . . ?
C20 C21 C22 C23 75.1(7) . . . . ?
C16 C21 C22 C23 -105.8(6) . . . . ?
C20 C21 C22 C24 -48.8(7) . . . . ?
C16 C21 C22 C24 130.3(5) . . . . ?
C2 C3 C4 C5 1.3(7) . . . . ?
C6 C5 C4 C3 0.2(7) . . . . ?
C16 C17 C18 C19 0.2(8) . . . . ?
C25 C17 C18 C19 -179.8(5) . . . . ?
C16 C21 C20 C19 1.5(8) . . . . ?
C22 C21 C20 C19 -179.4(5) . . . . ?
N1 C13 C32 C35 119.3(6) . . . . ?
C14 C13 C32 C35 -60.3(6) . . . . ?
N1 C13 C32 C34 -120.6(5) . . . . ?
C14 C13 C32 C34 59.8(6) . . . . ?
N1 C13 C32 C33 -0.4(7) . . . . ?
C14 C13 C32 C33 179.9(5) . . . . ?
C5 C6 C7 C9 63.5(6) . . . . ?
C1 C6 C7 C9 -117.0(6) . . . . ?
C5 C6 C7 C8 -59.8(6) . . . . ?
C1 C6 C7 C8 119.7(5) . . . . ?
C17 C18 C19 C20 -0.5(8) . . . . ?
C21 C20 C19 C18 -0.3(8) . . . . ?
N2 C15 C28 C29 -120.7(5) . . . . ?
C14 C15 C28 C29 59.7(6) . . . . ?
N2 C15 C28 C30 -1.0(8) . . . . ?
C14 C15 C28 C30 179.4(5) . . . . ?
N2 C15 C28 C31 119.8(6) . . . . ?
C14 C15 C28 C31 -59.9(6) . . . . ?
C40 C36 C37 C38 -0.3(6) . . . . ?
Co1 C36 C37 C38 -59.8(4) . . . . ?
C40 C36 C37 Co1 59.5(4) . . . . ?
C37 C36 C40 C39 0.1(6) . . . . ?
Co1 C36 C40 C39 59.1(4) . . . . ?
C37 C36 C40 Co1 -59.0(4) . . . . ?
C36 C37 C38 C39 0.5(6) . . . . ?
Co1 C37 C38 C39 -59.0(4) . . . . ?
C36 C37 C38 Co1 59.5(4) . . . . ?
C45 C41 C42 C43 0.3(6) . . . . ?
Co1 C41 C42 C43 59.2(4) . . . . ?
C45 C41 C42 Co1 -58.9(4) . . . . ?
C36 C40 C39 C38 0.3(6) . . . . ?
Co1 C40 C39 C38 58.9(4) . . . . ?
C36 C40 C39 Co1 -58.7(4) . . . . ?
C37 C38 C39 C40 -0.5(6) . . . . ?
Co1 C38 C39 C40 -59.4(4) . . . . ?
C37 C38 C39 Co1 58.9(4) . . . . ?
C42 C41 C45 C44 0.5(6) . . . . ?
Co1 C41 C45 C44 -58.1(4) . . . . ?
C42 C41 C45 Co1 58.6(4) . . . . ?
C43 C44 C45 C41 -1.1(6) . . . . ?
Co1 C44 C45 C41 58.4(4) . . . . ?
C43 C44 C45 Co1 -59.6(4) . . . . ?
C45 C44 C43 C42 1.3(6) . . . . ?
Co1 C44 C43 C42 -58.5(4) . . . . ?
C45 C44 C43 Co1 59.9(4) . . . . ?
C41 C42 C43 C44 -1.0(6) . . . . ?
Co1 C42 C43 C44 58.5(4) . . . . ?
C41 C42 C43 Co1 -59.5(4) . . . . ?

_refine_diff_density_max         1.178
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.108

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
2 0 0 2.063
-1 0 1 1.137
1 0 1 1.592
0 0 2 1.843
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
TITL b19_pz471_0m_a.res in P2(1)/n                                              
CELL   20.8867    9.7066   23.3746     90.00    109.05     90.00                
SPGR P21/n                                                                      
# Solvent Accessible Volume =       433                                         
# Electrons Found in S.A.V. =        98                                         
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others              
C101 0.482 0.964 0.477 !       6.21 eA-3                                        
C102 0.984 0.471 0.070 !       5.42 eA-3                                        
C103 0.470 0.905 0.370 !       3.04 eA-3                                        
C104 0.054 0.344 0.139 !       1.11 eA-3                                        
Q105 0.020 0.218 0.417 !       1.09 eA-3                                        
Q106 0.911 0.876 0.465 !       0.97 eA-3                                        
Q107 0.405 0.032 0.358 !       0.96 eA-3                                        
C108 0.974 0.559 0.014 !       0.94 eA-3                                        
Q109 0.858 0.814 0.360 !       0.94 eA-3                                        
Q110 0.938 0.348 0.045 !       0.94 eA-3                                        
Q111 0.369 0.873 0.467 !       0.92 eA-3                                        
C112 0.984 0.654 0.974 !       0.90 eA-3                                        
C113 0.527 0.100 0.405 !       0.88 eA-3                                        
Q114 0.417 0.033 0.332 !       0.82 eA-3                                        
Q115 0.435 0.569 0.884 !       0.81 eA-3                                        
Q116 0.357 0.066 0.500 !       0.81 eA-3                                        
Q117 0.746 0.435 0.235 !       0.81 eA-3                                        
Q118 0.420 0.846 0.385 !       0.80 eA-3                                        
Q119 0.552 0.904 0.609 !       0.79 eA-3                                        
Q120 0.142 0.059 0.102 !       0.77 eA-3                                        
Q121 0.590 0.247 0.656 !       0.77 eA-3                                        
Q122 0.577 0.618 0.080 !       0.76 eA-3                                        
Q123 0.079 0.594 0.490 !       0.76 eA-3                                        
Q124 0.768 0.030 0.517 !       0.76 eA-3                                        
Q125 0.604 0.996 0.461 !       0.76 eA-3                                        
Q126 0.424 0.971 0.403 !       0.76 eA-3                                        
Q127 0.434 0.530 0.139 !       0.75 eA-3                                        
Q128 0.515 0.061 0.334 !       0.75 eA-3                                        
Q129 0.016 0.729 0.960 !       0.74 eA-3                                        
Q130 0.480 0.685 0.821 !       0.74 eA-3                                        
Q131 0.988 0.749-0.002 !       0.74 eA-3                                        
Q132 0.920 0.561 0.870 !       0.74 eA-3                                        
Q133 0.970 0.843 0.990 !       0.73 eA-3                                        
Q134 0.017 0.593 0.140 !       0.73 eA-3                                        
Q135 0.438 0.740 0.402 !       0.73 eA-3                                        
Q136 0.403 0.287 0.953 !       0.72 eA-3                                        
Q137 0.370 0.907 0.047 !       0.72 eA-3                                        
Q138 0.985 0.301 0.079 !       0.71 eA-3                                        
Q139 0.076 0.030 0.517 !       0.70 eA-3                                        
Q140 0.659 0.274 0.862 !       0.70 eA-3                                        
Q141 0.754 0.593 0.179 !       0.69 eA-3                                        
Q142 0.857 0.850 0.452 !       0.69 eA-3                                        
Q143 0.140 0.340 0.353 !       0.68 eA-3                                        
C144 0.578 0.876 0.492 !       0.68 eA-3                                        
Q145 0.844 0.502 0.023 !       0.67 eA-3                                        
Q146 0.172 0.403 0.006 !       0.67 eA-3                                        
Q147 0.380 0.659 0.338 !       0.67 eA-3                                        
Q148 0.126 0.906 0.190 !       0.66 eA-3                                        
Q149 0.698 0.189 0.805 !       0.66 eA-3                                        
Q150 0.565 0.218 0.687 !       0.66 eA-3                                        
Q151 0.594 0.055 0.414 !       0.66 eA-3                                        
Q152 0.191 0.314 0.119 !       0.64 eA-3                                        
Q153 0.565 0.126 0.306 !       0.64 eA-3                                        
Q154 0.708 0.054 0.332 !       0.64 eA-3                                        
Q155 0.761 0.252 0.032 !       0.63 eA-3                                        
Q156 0.453 0.997 0.936 !       0.63 eA-3                                        
Q157 0.119 0.410 0.976 !       0.63 eA-3                                        
Q158 0.025 0.591 0.027 !       0.63 eA-3                                        
Q159 0.553 0.628 0.520 !       0.63 eA-3                                        
Q160 0.707 0.094 0.672 !       0.63 eA-3                                        
Q161 0.530 0.160 0.369 !       0.63 eA-3                                        
Q162 0.594 0.529 0.076 !       0.62 eA-3                                        
Q163 0.907 0.685 0.768 !       0.62 eA-3                                        
Q164 0.039 0.214 0.064 !       0.62 eA-3                                        
Q165 0.034 0.689 0.124 !       0.62 eA-3                                        
Q166 0.949 0.743 0.023 !       0.62 eA-3                                        
Q167 0.046 0.095 0.390 !       0.61 eA-3                                        
Q168 0.485 0.841 0.056 !       0.61 eA-3                                        
Q169 0.561 0.342 0.171 !       0.61 eA-3                                        
Q170 0.529 0.064 0.696 !       0.61 eA-3                                        
C171 0.957 0.652 0.151 !       0.60 eA-3                                        
Q172 0.185 0.441 0.350 !       0.60 eA-3                                        
Q173 0.612 0.127 0.344 !       0.59 eA-3                                        
Q174 0.954 0.030 0.344 !       0.59 eA-3                                        
Q175 0.879 0.685 0.846 !       0.59 eA-3                                        
Q176 0.141 0.369 0.297 !       0.59 eA-3                                        
Q177 0.295 0.309 0.359 !       0.59 eA-3                                        
Q178 0.937 0.687 0.658 !       0.59 eA-3                                        
Q179 0.939 0.035 0.405 !       0.59 eA-3                                        
Q180 0.272 0.790 0.335 !       0.59 eA-3                                        
Q181 0.093 0.851 0.493 !       0.59 eA-3                                        
Q182 0.519 0.027 0.962 !       0.59 eA-3                                        
Q183 0.109 0.599 0.948 !       0.58 eA-3                                        
Q184 0.146 0.130 0.472 !       0.58 eA-3                                        
Q185 0.854 0.870 0.528 !       0.58 eA-3                                        
Q186 0.109 0.719 0.163 !       0.58 eA-3                                        
Q187 0.484 0.153-0.002 !       0.58 eA-3                                        
Q188 0.393 0.970 0.473 !       0.58 eA-3                                        
Q189 0.768 0.217 0.133 !       0.58 eA-3                                        
Q190 0.505 0.808 0.369 !       0.58 eA-3                                        
Q191 0.078 0.849 0.447 !       0.58 eA-3                                        
Q192 0.582 0.348 0.674 !       0.58 eA-3                                        
Q193 0.481 0.032 0.002 !       0.58 eA-3                                        
Q194 0.485 0.217 0.452 !       0.58 eA-3                                        
Q195 0.151 0.405 0.180 !       0.57 eA-3                                        
Q196 0.502 0.101 0.125 !       0.57 eA-3                                        
Q197 0.551 0.623 0.107 !       0.57 eA-3                                        
Q198 0.439 0.064 0.749 !       0.57 eA-3                                        
Q199 0.738 1.008 0.397 !       0.56 eA-3                                        
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