# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_t_sq
_database_code_depnum_ccdc_archive 'CCDC 1474272'
_audit_update_record             
;
2016-04-15 deposited with the CCDC.
2017-03-20 downloaded from the CCDC.
;
_audit_creation_date             2016-04-15
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.08.17 svn.r3210 for OlexSys, GUI svn.r5083)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C56 H36 Br2 N8 Ni O8), Br4 Ni'
_chemical_formula_sum            'C112 H72 Br8 N16 Ni3 O16'
_chemical_formula_weight         2713.13
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   19.300(8)
_cell_length_b                   14.581(7)
_cell_length_c                   24.167(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.227(10)
_cell_angle_gamma                90
_cell_volume                     6782(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5383
_cell_measurement_temperature    273
_cell_measurement_theta_max      19.70
_cell_measurement_theta_min      2.96
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.827
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_correction_T_min  0.5238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1056 before and 0.0717 after correction.
The Ratio of minimum to maximum transmission is 0.7037.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_av_unetI/netI     0.0909
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19155
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        19.843
_diffrn_reflns_theta_max         19.843
_diffrn_reflns_theta_min         2.960
_diffrn_ambient_temperature      273
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3800
_reflns_number_total             6102
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         6102
_refine_ls_number_restraints     714
_refine_ls_R_factor_all          0.1363
_refine_ls_R_factor_gt           0.0876
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1104P)²+75.2685P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2213
_refine_ls_wR_factor_ref         0.2518
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.01
4. Others
 Sof(Br3A)=Sof(Br4A)=1-FVAR(1)
 Sof(Br3)=Sof(Br4)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C2(H2), C9(H9), C30(H30), C37(H37)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14),
 C17(H17), C18(H18), C20(H20), C21(H21), C24(H24), C25(H25), C27(H27), C28(H28),
  C32(H32), C33(H33), C34(H34), C35(H35), C39(H39), C40(H40), C41(H41),
 C42(H42), C46(H46), C47(H47), C49(H49), C50(H50), C52(H52), C53(H53), C55(H55),
  C56(H56)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.0000 0.5000 0.5000 0.0435(7) Uani 1 2 d S TU P . .
Ni4 Ni 0.5000 0.0000 0.5000 0.0458(7) Uani 1 2 d S TU P . .
Ni5 Ni 0.2500 0.6274(2) 0.2500 0.0698(9) Uani 1 2 d S TU P . .
Br1 Br -0.12400(9) 0.44410(13) 0.50786(7) 0.0688(6) Uani 1 1 d . U . . .
Br2 Br 0.62422(9) 0.05253(14) 0.52375(8) 0.0772(6) Uani 1 1 d . U . . .
Br3 Br 0.2116(13) 0.587(3) 0.3372(10) 0.080(7) Uani 0.106(12) 1 d . U . A 1
Br3A Br 0.2286(3) 0.5309(5) 0.32706(18) 0.141(2) Uani 0.894(12) 1 d . U . A 2
Br4 Br 0.3174(19) 0.7198(19) 0.2990(12) 0.088(7) Uani 0.106(12) 1 d . U . A 1
Br4A Br 0.3496(3) 0.7231(3) 0.2792(2) 0.1281(15) Uani 0.894(12) 1 d . U . A 2
O1 O -0.0713(10) 0.3911(13) 0.1834(6) 0.142(5) Uani 1 1 d . U . . .
O2 O 0.0432(9) 0.4011(13) 0.1815(6) 0.141(5) Uani 1 1 d . U . . .
O3 O 0.1713(9) 0.3489(12) 0.7974(6) 0.128(4) Uani 1 1 d . U . . .
O4 O 0.0662(9) 0.3662(12) 0.8141(6) 0.130(4) Uani 1 1 d . U . . .
O5 O 0.4519(11) 0.1309(15) 0.8167(7) 0.161(5) Uani 1 1 d . U . . .
O6 O 0.3387(11) 0.0939(16) 0.7917(8) 0.173(5) Uani 1 1 d . U . . .
N1 N 0.0139(6) 0.3947(8) 0.4414(4) 0.0488(17) Uani 1 1 d . U . . .
N2 N 0.0363(6) 0.3887(8) 0.5521(4) 0.0498(18) Uani 1 1 d . U . . .
N3 N -0.0119(11) 0.3908(14) 0.2036(7) 0.109(4) Uani 1 1 d . U . . .
N4 N 0.1112(10) 0.3588(12) 0.7847(7) 0.095(4) Uani 1 1 d . U . . .
N5 N 0.4841(6) 0.1160(8) 0.4486(5) 0.0533(19) Uani 1 1 d . U . . .
N6 N 0.4630(6) 0.1034(8) 0.5579(5) 0.0548(18) Uani 1 1 d . U . . .
N7 N 0.4012(14) 0.1096(16) 0.7924(9) 0.136(5) Uani 1 1 d . U . . .
C1 C 0.0431(8) 0.3118(10) 0.5246(6) 0.050(2) Uani 1 1 d . U . . .
C2 C 0.0610(8) 0.2151(10) 0.5435(6) 0.0560(15) Uani 1 1 d . U . . .
H2 H 0.0702 0.2104 0.5838 0.067 Uiso 1 1 calc R . . . .
C3 C -0.0017(8) 0.1572(10) 0.5215(6) 0.052(3) Uani 1 1 d . U . . .
C4 C -0.0436(9) 0.1050(12) 0.5530(7) 0.070(4) Uani 1 1 d . U . . .
H4 H -0.0338 0.0997 0.5912 0.084 Uiso 1 1 calc R . . . .
C5 C -0.1008(9) 0.0604(13) 0.5271(8) 0.080(4) Uani 1 1 d . U . . .
H5 H -0.1308 0.0274 0.5480 0.095 Uiso 1 1 calc R . . . .
C6 C -0.1126(9) 0.0653(13) 0.4715(8) 0.082(4) Uani 1 1 d . U . . .
H6 H -0.1488 0.0316 0.4540 0.098 Uiso 1 1 calc R . . . .
C7 C -0.0716(8) 0.1201(11) 0.4396(7) 0.066(4) Uani 1 1 d . U . . .
H7 H -0.0825 0.1266 0.4017 0.079 Uiso 1 1 calc R . . . .
C8 C -0.0152(8) 0.1640(10) 0.4648(6) 0.055(3) Uani 1 1 d . U . . .
C9 C 0.0370(8) 0.2238(10) 0.4365(6) 0.0540(14) Uani 1 1 d . U . . .
H9 H 0.0276 0.2255 0.3962 0.065 Uiso 1 1 calc R . . . .
C10 C 0.1108(8) 0.1915(11) 0.4538(6) 0.056(3) Uani 1 1 d . U . . .
C11 C 0.1611(9) 0.1640(12) 0.4189(7) 0.071(4) Uani 1 1 d . U . . .
H11 H 0.1522 0.1659 0.3806 0.085 Uiso 1 1 calc R . . . .
C12 C 0.2239(9) 0.1340(13) 0.4420(8) 0.081(4) Uani 1 1 d . U . . .
H12 H 0.2584 0.1170 0.4192 0.097 Uiso 1 1 calc R . . . .
C13 C 0.2368(9) 0.1285(12) 0.4994(8) 0.079(4) Uani 1 1 d . U . . .
H13 H 0.2798 0.1068 0.5137 0.095 Uiso 1 1 calc R . . . .
C14 C 0.1882(9) 0.1543(12) 0.5364(7) 0.072(4) Uani 1 1 d . U . . .
H14 H 0.1972 0.1512 0.5747 0.086 Uiso 1 1 calc R . . . .
C15 C 0.1247(8) 0.1853(11) 0.5112(6) 0.057(3) Uani 1 1 d . U . . .
C16 C 0.0567(8) 0.3834(10) 0.6115(6) 0.047(2) Uani 1 1 d . U . . .
C17 C 0.1249(9) 0.3851(12) 0.6296(7) 0.070(3) Uani 1 1 d . U . . .
H17 H 0.1587 0.3916 0.6043 0.084 Uiso 1 1 calc R . . . .
C18 C 0.1452(9) 0.3768(13) 0.6879(7) 0.077(4) Uani 1 1 d . U . . .
H18 H 0.1916 0.3776 0.7012 0.092 Uiso 1 1 calc R . . . .
C19 C 0.0922(10) 0.3675(13) 0.7233(7) 0.080(4) Uani 1 1 d . U . . .
C20 C 0.0239(9) 0.3692(12) 0.7053(7) 0.072(4) Uani 1 1 d . U . . .
H20 H -0.0096 0.3670 0.7310 0.087 Uiso 1 1 calc R . . . .
C21 C 0.0034(9) 0.3743(11) 0.6484(6) 0.067(3) Uani 1 1 d . U . . .
H21 H -0.0432 0.3718 0.6356 0.080 Uiso 1 1 calc R . . . .
C22 C 0.0284(8) 0.3148(11) 0.4624(6) 0.049(2) Uani 1 1 d . U . . .
C23 C 0.0059(8) 0.3959(10) 0.3806(6) 0.045(2) Uani 1 1 d . U . . .
C24 C -0.0577(9) 0.3849(12) 0.3534(7) 0.071(3) Uani 1 1 d . U . . .
H24 H -0.0966 0.3765 0.3733 0.085 Uiso 1 1 calc R . . . .
C25 C -0.0645(10) 0.3862(12) 0.2953(7) 0.075(4) Uani 1 1 d . U . . .
H25 H -0.1078 0.3791 0.2762 0.090 Uiso 1 1 calc R . . . .
C26 C -0.0073(11) 0.3978(13) 0.2678(8) 0.086(4) Uani 1 1 d . U . . .
C27 C 0.0570(10) 0.4134(13) 0.2935(7) 0.078(4) Uani 1 1 d . U . . .
H27 H 0.0952 0.4250 0.2732 0.094 Uiso 1 1 calc R . . . .
C28 C 0.0638(9) 0.4112(12) 0.3526(7) 0.073(4) Uani 1 1 d . U . . .
H28 H 0.1068 0.4200 0.3717 0.088 Uiso 1 1 calc R . . . .
C29 C 0.4670(7) 0.1897(10) 0.4743(6) 0.044(2) Uani 1 1 d . U . . .
C30 C 0.4542(8) 0.2877(10) 0.4523(6) 0.0493(14) Uani 1 1 d . U . . .
H30 H 0.4597 0.2933 0.4125 0.059 Uiso 1 1 calc R . . . .
C31 C 0.3831(8) 0.3108(10) 0.4672(6) 0.045(3) Uani 1 1 d . U . . .
C32 C 0.3286(8) 0.3432(10) 0.4312(6) 0.054(3) Uani 1 1 d . U . . .
H32 H 0.3332 0.3451 0.3931 0.065 Uiso 1 1 calc R . . . .
C33 C 0.2686(8) 0.3719(11) 0.4520(7) 0.062(3) Uani 1 1 d . U . . .
H33 H 0.2331 0.3951 0.4278 0.074 Uiso 1 1 calc R . . . .
C34 C 0.2589(8) 0.3677(11) 0.5079(6) 0.062(4) Uani 1 1 d . U . . .
H34 H 0.2172 0.3866 0.5213 0.075 Uiso 1 1 calc R . . . .
C35 C 0.3114(8) 0.3355(10) 0.5429(6) 0.053(3) Uani 1 1 d . U . . .
H35 H 0.3051 0.3317 0.5806 0.063 Uiso 1 1 calc R . . . .
C36 C 0.3753(7) 0.3073(9) 0.5236(5) 0.043(2) Uani 1 1 d . U . . .
C37 C 0.4402(8) 0.2758(10) 0.5585(6) 0.0488(14) Uani 1 1 d . U . . .
H37 H 0.4332 0.2740 0.5983 0.059 Uiso 1 1 calc R . . . .
C38 C 0.4987(7) 0.3355(10) 0.5457(6) 0.044(3) Uani 1 1 d . U . . .
C39 C 0.5461(8) 0.3825(11) 0.5842(6) 0.057(3) Uani 1 1 d . U . . .
H39 H 0.5425 0.3767 0.6222 0.069 Uiso 1 1 calc R . . . .
C40 C 0.5973(9) 0.4366(12) 0.5640(7) 0.070(4) Uani 1 1 d . U . . .
H40 H 0.6268 0.4691 0.5891 0.084 Uiso 1 1 calc R . . . .
C41 C 0.6063(8) 0.4443(12) 0.5082(7) 0.067(4) Uani 1 1 d . U . . .
H41 H 0.6422 0.4804 0.4966 0.081 Uiso 1 1 calc R . . . .
C42 C 0.5622(8) 0.3986(11) 0.4689(7) 0.060(3) Uani 1 1 d . U . . .
H42 H 0.5679 0.4039 0.4311 0.071 Uiso 1 1 calc R . . . .
C43 C 0.5086(7) 0.3440(10) 0.4884(5) 0.042(2) Uani 1 1 d . U . . .
C44 C 0.4564(7) 0.1831(10) 0.5357(6) 0.045(2) Uani 1 1 d . U . . .
C45 C 0.4482(8) 0.1007(10) 0.6178(6) 0.049(2) Uani 1 1 d . U . . .
C46 C 0.3858(10) 0.0796(14) 0.6321(8) 0.091(4) Uani 1 1 d . U . . .
H46 H 0.3522 0.0626 0.6045 0.110 Uiso 1 1 calc R . . . .
C47 C 0.3676(11) 0.0816(15) 0.6869(9) 0.101(4) Uani 1 1 d . U . . .
H47 H 0.3228 0.0689 0.6963 0.121 Uiso 1 1 calc R . . . .
C48 C 0.4171(14) 0.1021(16) 0.7233(9) 0.111(5) Uani 1 1 d . U . . .
C49 C 0.4818(11) 0.1243(13) 0.7129(7) 0.088(4) Uani 1 1 d . U . . .
H49 H 0.5135 0.1406 0.7420 0.105 Uiso 1 1 calc R . . . .
C50 C 0.5036(10) 0.1235(13) 0.6563(7) 0.084(4) Uani 1 1 d . U . . .
H50 H 0.5485 0.1364 0.6469 0.101 Uiso 1 1 calc R . . . .
C51 C 0.4924(8) 0.1210(10) 0.3895(6) 0.049(2) Uani 1 1 d . U . . .
C52 C 0.5540(10) 0.1477(13) 0.3730(8) 0.090(4) Uani 1 1 d . U . . .
H52 H 0.5901 0.1634 0.3989 0.108 Uiso 1 1 calc R . . . .
C53 C 0.5632(11) 0.1518(14) 0.3145(8) 0.096(4) Uani 1 1 d . U . . .
H53 H 0.6050 0.1689 0.3005 0.116 Uiso 1 1 calc R . . . .
C54 C 0.5055(14) 0.1285(16) 0.2812(9) 0.110(5) Uani 1 1 d . U . . .
C55 C 0.4473(11) 0.1030(15) 0.2959(8) 0.093(4) Uani 1 1 d . U . . .
H55 H 0.4115 0.0880 0.2696 0.112 Uiso 1 1 calc R . . . .
C56 C 0.4372(11) 0.0975(13) 0.3530(7) 0.088(4) Uani 1 1 d . U . . .
H56 H 0.3950 0.0789 0.3655 0.106 Uiso 1 1 calc R . . . .
N8 N 0.5196(13) 0.1347(15) 0.2143(8) 0.124(5) Uani 1 1 d . U . . .
O8 O 0.5783(11) 0.1545(14) 0.2065(7) 0.157(5) Uani 1 1 d . U . . .
O7 O 0.4664(11) 0.1119(14) 0.1885(7) 0.158(5) Uani 1 1 d . 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
Ni1 Br1 2.5484(19) 3_566 ?
Ni1 Br1 2.5484(19) . ?
Ni1 N1 2.120(11) 3_566 ?
Ni1 N1 2.120(11) . ?
Ni1 N2 2.140(11) . ?
Ni1 N2 2.140(11) 3_566 ?
Ni4 Br2 2.542(2) 3_656 ?
Ni4 Br2 2.542(2) . ?
Ni4 N5 2.107(12) 3_656 ?
Ni4 N5 2.107(12) . ?
Ni4 N6 2.211(12) 3_656 ?
Ni4 N6 2.211(12) . ?
Ni5 Br3 2.36(2) . ?
Ni5 Br3 2.36(2) 2 ?
Ni5 Br3A 2.394(4) . ?
Ni5 Br3A 2.394(4) 2 ?
Ni5 Br4 2.16(3) . ?
Ni5 Br4 2.16(3) 2 ?
Ni5 Br4A 2.436(5) . ?
Ni5 Br4A 2.436(4) 2 ?
O1 N3 1.21(2) . ?
O2 N3 1.23(2) . ?
O3 N4 1.187(19) . ?
O4 N4 1.167(19) . ?
O5 N7 1.15(2) . ?
O6 N7 1.23(3) . ?
N1 C22 1.293(17) . ?
N1 C23 1.466(17) . ?
N2 C1 1.315(17) . ?
N2 C16 1.463(17) . ?
N3 C26 1.55(2) . ?
N4 C19 1.51(2) . ?
N5 C29 1.296(17) . ?
N5 C51 1.450(17) . ?
N6 C44 1.283(17) . ?
N6 C45 1.497(17) . ?
N7 C48 1.72(3) . ?
C1 C2 1.51(2) . ?
C1 C22 1.510(19) . ?
C2 H2 0.9800 . ?
C2 C3 1.54(2) . ?
C2 C15 1.56(2) . ?
C3 C4 1.38(2) . ?
C3 C8 1.380(19) . ?
C4 H4 0.9300 . ?
C4 C5 1.39(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.35(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.39(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.37(2) . ?
C8 C9 1.53(2) . ?
C9 H9 0.9800 . ?
C9 C10 1.53(2) . ?
C9 C22 1.48(2) . ?
C10 C11 1.39(2) . ?
C10 C15 1.40(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.37(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.39(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.39(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.40(2) . ?
C16 C17 1.357(19) . ?
C16 C21 1.42(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.44(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.39(2) . ?
C19 C20 1.36(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.40(2) . ?
C21 H21 0.9300 . ?
C23 C24 1.359(19) . ?
C23 C28 1.37(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.40(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.34(2) . ?
C26 C27 1.37(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.42(2) . ?
C28 H28 0.9300 . ?
C29 C30 1.54(2) . ?
C29 C44 1.514(19) . ?
C30 H30 0.9800 . ?
C30 C31 1.482(19) . ?
C30 C43 1.551(19) . ?
C31 C32 1.399(19) . ?
C31 C36 1.382(18) . ?
C32 H32 0.9300 . ?
C32 C33 1.36(2) . ?
C33 H33 0.9300 . ?
C33 C34 1.38(2) . ?
C34 H34 0.9300 . ?
C34 C35 1.36(2) . ?
C35 H35 0.9300 . ?
C35 C36 1.412(19) . ?
C36 C37 1.528(19) . ?
C37 H37 0.9800 . ?
C37 C38 1.477(19) . ?
C37 C44 1.50(2) . ?
C38 C39 1.430(19) . ?
C38 C43 1.417(18) . ?
C39 H39 0.9300 . ?
C39 C40 1.38(2) . ?
C40 H40 0.9300 . ?
C40 C41 1.38(2) . ?
C41 H41 0.9300 . ?
C41 C42 1.40(2) . ?
C42 H42 0.9300 . ?
C42 C43 1.413(19) . ?
C45 C46 1.31(2) . ?
C45 C50 1.40(2) . ?
C46 H46 0.9300 . ?
C46 C47 1.39(2) . ?
C47 H47 0.9300 . ?
C47 C48 1.29(3) . ?
C48 C49 1.33(3) . ?
C49 H49 0.9300 . ?
C49 C50 1.46(2) . ?
C50 H50 0.9300 . ?
C51 C52 1.34(2) . ?
C51 C56 1.38(2) . ?
C52 H52 0.9300 . ?
C52 C53 1.44(2) . ?
C53 H53 0.9300 . ?
C53 C54 1.37(3) . ?
C54 C55 1.26(3) . ?
C54 N8 1.66(3) . ?
C55 H55 0.9300 . ?
C55 C56 1.41(2) . ?
C56 H56 0.9300 . ?
N8 O8 1.20(2) . ?
N8 O7 1.21(2) . ?

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
Br1 Ni1 Br1 180.00(2) . 3_566 ?
N1 Ni1 Br1 89.1(3) 3_566 3_566 ?
N1 Ni1 Br1 89.1(3) . . ?
N1 Ni1 Br1 90.9(3) . 3_566 ?
N1 Ni1 Br1 90.9(3) 3_566 . ?
N1 Ni1 N1 180.0 . 3_566 ?
N1 Ni1 N2 78.0(4) 3_566 3_566 ?
N1 Ni1 N2 78.0(4) . . ?
N1 Ni1 N2 102.0(4) . 3_566 ?
N1 Ni1 N2 102.0(4) 3_566 . ?
N2 Ni1 Br1 91.0(3) . 3_566 ?
N2 Ni1 Br1 91.0(3) 3_566 . ?
N2 Ni1 Br1 89.0(3) 3_566 3_566 ?
N2 Ni1 Br1 89.0(3) . . ?
N2 Ni1 N2 180.0 3_566 . ?
Br2 Ni4 Br2 180.0 . 3_656 ?
N5 Ni4 Br2 90.8(3) 3_656 . ?
N5 Ni4 Br2 90.8(3) . 3_656 ?
N5 Ni4 Br2 89.2(3) . . ?
N5 Ni4 Br2 89.2(3) 3_656 3_656 ?
N5 Ni4 N5 180.0 3_656 . ?
N5 Ni4 N6 102.3(5) . 3_656 ?
N5 Ni4 N6 102.3(5) 3_656 . ?
N5 Ni4 N6 77.7(5) 3_656 3_656 ?
N5 Ni4 N6 77.7(5) . . ?
N6 Ni4 Br2 90.3(3) . 3_656 ?
N6 Ni4 Br2 90.3(3) 3_656 . ?
N6 Ni4 Br2 89.7(3) . . ?
N6 Ni4 Br2 89.7(3) 3_656 3_656 ?
N6 Ni4 N6 180.0 3_656 . ?
Br3 Ni5 Br3 150.8(18) 2 . ?
Br3A Ni5 Br3A 108.0(4) 2 . ?
Br3A Ni5 Br4A 112.59(15) 2 . ?
Br3A Ni5 Br4A 112.59(15) . 2 ?
Br3A Ni5 Br4A 106.79(18) . . ?
Br3A Ni5 Br4A 106.79(18) 2 2 ?
Br4 Ni5 Br3 115.5(9) . 2 ?
Br4 Ni5 Br3 83.3(14) . . ?
Br4 Ni5 Br3 115.5(9) 2 . ?
Br4 Ni5 Br3 83.3(14) 2 2 ?
Br4 Ni5 Br4 103.0(15) . 2 ?
Br4A Ni5 Br4A 110.2(3) 2 . ?
C22 N1 Ni1 115.1(9) . . ?
C22 N1 C23 114.2(12) . . ?
C23 N1 Ni1 130.7(9) . . ?
C1 N2 Ni1 113.0(9) . . ?
C1 N2 C16 114.9(12) . . ?
C16 N2 Ni1 132.1(9) . . ?
O1 N3 O2 130(2) . . ?
O1 N3 C26 112.7(19) . . ?
O2 N3 C26 115.9(19) . . ?
O3 N4 C19 115.4(18) . . ?
O4 N4 O3 127.6(19) . . ?
O4 N4 C19 116.9(19) . . ?
C29 N5 Ni4 114.4(9) . . ?
C29 N5 C51 118.7(12) . . ?
C51 N5 Ni4 126.8(9) . . ?
C44 N6 Ni4 112.2(9) . . ?
C44 N6 C45 114.1(12) . . ?
C45 N6 Ni4 133.5(9) . . ?
O5 N7 O6 149(3) . . ?
O5 N7 C48 108(2) . . ?
O6 N7 C48 103(2) . . ?
N2 C1 C2 132.2(13) . . ?
N2 C1 C22 117.3(13) . . ?
C22 C1 C2 110.4(12) . . ?
C1 C2 H2 112.6 . . ?
C1 C2 C3 104.6(12) . . ?
C1 C2 C15 106.2(12) . . ?
C3 C2 H2 112.6 . . ?
C3 C2 C15 107.6(12) . . ?
C15 C2 H2 112.6 . . ?
C4 C3 C2 126.2(14) . . ?
C8 C3 C2 113.0(13) . . ?
C8 C3 C4 120.8(15) . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.1(16) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.7(17) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.2(18) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 120.4 . . ?
C8 C7 C6 119.3(16) . . ?
C8 C7 H7 120.4 . . ?
C3 C8 C9 113.6(14) . . ?
C7 C8 C3 119.6(15) . . ?
C7 C8 C9 126.7(14) . . ?
C8 C9 H9 112.3 . . ?
C10 C9 C8 109.5(12) . . ?
C10 C9 H9 112.3 . . ?
C22 C9 C8 102.9(12) . . ?
C22 C9 H9 112.3 . . ?
C22 C9 C10 106.9(12) . . ?
C11 C10 C9 126.9(14) . . ?
C11 C10 C15 119.5(15) . . ?
C15 C10 C9 113.4(14) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 C10 118.7(16) . . ?
C12 C11 H11 120.7 . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 120.9(17) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 118.6 . . ?
C12 C13 C14 122.9(17) . . ?
C14 C13 H13 118.6 . . ?
C13 C14 H14 122.7 . . ?
C13 C14 C15 114.7(16) . . ?
C15 C14 H14 122.7 . . ?
C10 C15 C2 112.1(14) . . ?
C10 C15 C14 123.3(15) . . ?
C14 C15 C2 124.6(14) . . ?
C17 C16 N2 119.9(13) . . ?
C17 C16 C21 122.1(14) . . ?
C21 C16 N2 117.9(13) . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(16) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 121.5 . . ?
C19 C18 C17 117.0(16) . . ?
C19 C18 H18 121.5 . . ?
C18 C19 N4 118.6(17) . . ?
C20 C19 N4 118.5(17) . . ?
C20 C19 C18 122.8(17) . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.9(16) . . ?
C21 C20 H20 119.6 . . ?
C16 C21 H21 121.5 . . ?
C20 C21 C16 117.1(16) . . ?
C20 C21 H21 121.5 . . ?
N1 C22 C1 116.0(13) . . ?
N1 C22 C9 131.9(13) . . ?
C9 C22 C1 112.0(13) . . ?
C24 C23 N1 120.5(14) . . ?
C24 C23 C28 121.5(15) . . ?
C28 C23 N1 118.0(14) . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.8(17) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 120.7 . . ?
C26 C25 C24 118.7(17) . . ?
C26 C25 H25 120.7 . . ?
C25 C26 N3 119.9(19) . . ?
C25 C26 C27 123.3(18) . . ?
C27 C26 N3 116.8(18) . . ?
C26 C27 H27 121.1 . . ?
C26 C27 C28 117.8(17) . . ?
C28 C27 H27 121.1 . . ?
C23 C28 C27 118.9(17) . . ?
C23 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
N5 C29 C30 130.1(13) . . ?
N5 C29 C44 118.3(13) . . ?
C44 C29 C30 111.6(12) . . ?
C29 C30 H30 113.0 . . ?
C29 C30 C43 102.2(11) . . ?
C31 C30 C29 104.8(12) . . ?
C31 C30 H30 113.0 . . ?
C31 C30 C43 110.1(12) . . ?
C43 C30 H30 113.0 . . ?
C32 C31 C30 126.3(13) . . ?
C36 C31 C30 113.7(13) . . ?
C36 C31 C32 119.7(14) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.6(14) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.0 . . ?
C32 C33 C34 122.0(15) . . ?
C34 C33 H33 119.0 . . ?
C33 C34 H34 120.7 . . ?
C35 C34 C33 118.5(15) . . ?
C35 C34 H34 120.7 . . ?
C34 C35 H35 119.1 . . ?
C34 C35 C36 121.8(14) . . ?
C36 C35 H35 119.1 . . ?
C31 C36 C35 118.4(13) . . ?
C31 C36 C37 114.3(13) . . ?
C35 C36 C37 127.3(13) . . ?
C36 C37 H37 112.6 . . ?
C38 C37 C36 108.4(12) . . ?
C38 C37 H37 112.6 . . ?
C38 C37 C44 105.6(12) . . ?
C44 C37 C36 104.6(11) . . ?
C44 C37 H37 112.6 . . ?
C39 C38 C37 127.5(13) . . ?
C43 C38 C37 114.7(13) . . ?
C43 C38 C39 117.8(13) . . ?
C38 C39 H39 120.5 . . ?
C40 C39 C38 119.0(14) . . ?
C40 C39 H39 120.5 . . ?
C39 C40 H40 118.8 . . ?
C41 C40 C39 122.5(16) . . ?
C41 C40 H40 118.8 . . ?
C40 C41 H41 119.6 . . ?
C40 C41 C42 120.9(16) . . ?
C42 C41 H41 119.6 . . ?
C41 C42 H42 121.2 . . ?
C41 C42 C43 117.7(14) . . ?
C43 C42 H42 121.2 . . ?
C38 C43 C30 111.6(12) . . ?
C42 C43 C30 126.3(12) . . ?
C42 C43 C38 122.1(13) . . ?
N6 C44 C29 116.8(13) . . ?
N6 C44 C37 132.7(13) . . ?
C37 C44 C29 110.5(12) . . ?
C46 C45 N6 120.3(15) . . ?
C46 C45 C50 123.4(16) . . ?
C50 C45 N6 116.3(14) . . ?
C45 C46 H46 118.5 . . ?
C45 C46 C47 123(2) . . ?
C47 C46 H46 118.5 . . ?
C46 C47 H47 122.3 . . ?
C48 C47 C46 115(2) . . ?
C48 C47 H47 122.3 . . ?
C47 C48 N7 120(2) . . ?
C47 C48 C49 126(2) . . ?
C49 C48 N7 114(2) . . ?
C48 C49 H49 119.5 . . ?
C48 C49 C50 121.0(19) . . ?
C50 C49 H49 119.5 . . ?
C45 C50 C49 111.2(17) . . ?
C45 C50 H50 124.4 . . ?
C49 C50 H50 124.4 . . ?
C52 C51 N5 118.3(15) . . ?
C52 C51 C56 122.9(16) . . ?
C56 C51 N5 118.8(15) . . ?
C51 C52 H52 120.6 . . ?
C51 C52 C53 118.8(19) . . ?
C53 C52 H52 120.6 . . ?
C52 C53 H53 122.8 . . ?
C54 C53 C52 114.4(19) . . ?
C54 C53 H53 122.8 . . ?
C53 C54 N8 112(2) . . ?
C55 C54 C53 128(2) . . ?
C55 C54 N8 120(2) . . ?
C54 C55 H55 120.5 . . ?
C54 C55 C56 119(2) . . ?
C56 C55 H55 120.5 . . ?
C51 C56 C55 117.2(19) . . ?
C51 C56 H56 121.4 . . ?
C55 C56 H56 121.4 . . ?
O8 N8 C54 113(2) . . ?
O8 N8 O7 140(2) . . ?
O7 N8 C54 107(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N1 C22 C1 -8.3(17) . . . . ?
Ni1 N1 C22 C9 175.2(13) . . . . ?
Ni1 N1 C23 C24 -83.4(17) . . . . ?
Ni1 N1 C23 C28 94.7(16) . . . . ?
Ni1 N2 C1 C2 -174.2(13) . . . . ?
Ni1 N2 C1 C22 3.0(16) . . . . ?
Ni1 N2 C16 C17 -99.8(16) . . . . ?
Ni1 N2 C16 C21 81.7(17) . . . . ?
Ni4 N5 C29 C30 177.2(12) . . . . ?
Ni4 N5 C29 C44 -3.6(16) . . . . ?
Ni4 N5 C51 C52 -92.6(17) . . . . ?
Ni4 N5 C51 C56 86.9(17) . . . . ?
Ni4 N6 C44 C29 6.3(16) . . . . ?
Ni4 N6 C44 C37 -173.1(13) . . . . ?
Ni4 N6 C45 C46 -90.4(18) . . . . ?
Ni4 N6 C45 C50 90.8(17) . . . . ?
O1 N3 C26 C25 12(3) . . . . ?
O1 N3 C26 C27 -169(2) . . . . ?
O2 N3 C26 C25 -179(2) . . . . ?
O2 N3 C26 C27 -1(3) . . . . ?
O3 N4 C19 C18 -9(3) . . . . ?
O3 N4 C19 C20 173.1(19) . . . . ?
O4 N4 C19 C18 168(2) . . . . ?
O4 N4 C19 C20 -10(3) . . . . ?
O5 N7 C48 C47 -178(3) . . . . ?
O5 N7 C48 C49 -2(3) . . . . ?
O6 N7 C48 C47 -2(3) . . . . ?
O6 N7 C48 C49 175(2) . . . . ?
N1 C23 C24 C25 -180.0(14) . . . . ?
N1 C23 C28 C27 -179.5(14) . . . . ?
N2 C1 C2 C3 121.0(17) . . . . ?
N2 C1 C2 C15 -125.4(17) . . . . ?
N2 C1 C22 N1 4(2) . . . . ?
N2 C1 C22 C9 -179.2(13) . . . . ?
N2 C16 C17 C18 -177.9(14) . . . . ?
N2 C16 C21 C20 180.0(14) . . . . ?
N3 C26 C27 C28 -174.0(16) . . . . ?
N4 C19 C20 C21 -177.9(16) . . . . ?
N5 C29 C30 C31 124.0(16) . . . . ?
N5 C29 C30 C43 -121.1(15) . . . . ?
N5 C29 C44 N6 -2(2) . . . . ?
N5 C29 C44 C37 177.4(12) . . . . ?
N5 C51 C52 C53 179.2(16) . . . . ?
N5 C51 C56 C55 -179.8(15) . . . . ?
N6 C45 C46 C47 -175.9(17) . . . . ?
N6 C45 C50 C49 176.3(14) . . . . ?
N7 C48 C49 C50 -178.7(17) . . . . ?
C1 N2 C16 C17 78.1(18) . . . . ?
C1 N2 C16 C21 -100.4(16) . . . . ?
C1 C2 C3 C4 -120.9(17) . . . . ?
C1 C2 C3 C8 56.9(16) . . . . ?
C1 C2 C15 C10 -56.8(16) . . . . ?
C1 C2 C15 C14 124.2(16) . . . . ?
C2 C1 C22 N1 -178.6(13) . . . . ?
C2 C1 C22 C9 -1.4(17) . . . . ?
C2 C3 C4 C5 176.4(15) . . . . ?
C2 C3 C8 C7 -176.7(14) . . . . ?
C2 C3 C8 C9 2.7(19) . . . . ?
C3 C2 C15 C10 54.7(17) . . . . ?
C3 C2 C15 C14 -124.2(16) . . . . ?
C3 C4 C5 C6 3(3) . . . . ?
C3 C8 C9 C10 51.9(17) . . . . ?
C3 C8 C9 C22 -61.6(16) . . . . ?
C4 C3 C8 C7 1(2) . . . . ?
C4 C3 C8 C9 -179.4(14) . . . . ?
C4 C5 C6 C7 -5(3) . . . . ?
C5 C6 C7 C8 5(3) . . . . ?
C6 C7 C8 C3 -3(2) . . . . ?
C6 C7 C8 C9 177.6(16) . . . . ?
C7 C8 C9 C10 -128.7(17) . . . . ?
C7 C8 C9 C22 117.8(17) . . . . ?
C8 C3 C4 C5 -1(3) . . . . ?
C8 C9 C10 C11 123.6(17) . . . . ?
C8 C9 C10 C15 -52.4(17) . . . . ?
C8 C9 C22 N1 -124.2(18) . . . . ?
C8 C9 C22 C1 59.2(15) . . . . ?
C9 C10 C11 C12 -177.7(16) . . . . ?
C9 C10 C15 C2 -1.1(19) . . . . ?
C9 C10 C15 C14 177.8(14) . . . . ?
C10 C9 C22 N1 120.5(18) . . . . ?
C10 C9 C22 C1 -56.2(16) . . . . ?
C10 C11 C12 C13 2(3) . . . . ?
C11 C10 C15 C2 -177.4(14) . . . . ?
C11 C10 C15 C14 2(2) . . . . ?
C11 C12 C13 C14 -1(3) . . . . ?
C12 C13 C14 C15 1(3) . . . . ?
C13 C14 C15 C2 178.0(15) . . . . ?
C13 C14 C15 C10 -1(2) . . . . ?
C15 C2 C3 C4 126.5(17) . . . . ?
C15 C2 C3 C8 -55.8(17) . . . . ?
C15 C10 C11 C12 -2(3) . . . . ?
C16 N2 C1 C2 7(2) . . . . ?
C16 N2 C1 C22 -175.3(12) . . . . ?
C16 C17 C18 C19 0(3) . . . . ?
C17 C16 C21 C20 2(2) . . . . ?
C17 C18 C19 N4 -179.9(16) . . . . ?
C17 C18 C19 C20 -2(3) . . . . ?
C18 C19 C20 C21 4(3) . . . . ?
C19 C20 C21 C16 -4(3) . . . . ?
C21 C16 C17 C18 0(3) . . . . ?
C22 N1 C23 C24 92.8(17) . . . . ?
C22 N1 C23 C28 -89.1(17) . . . . ?
C22 C1 C2 C3 -56.4(15) . . . . ?
C22 C1 C2 C15 57.2(15) . . . . ?
C22 C9 C10 C11 -125.5(17) . . . . ?
C22 C9 C10 C15 58.5(17) . . . . ?
C23 N1 C22 C1 174.9(12) . . . . ?
C23 N1 C22 C9 -2(2) . . . . ?
C23 C24 C25 C26 0(3) . . . . ?
C24 C23 C28 C27 -1(2) . . . . ?
C24 C25 C26 N3 174.5(17) . . . . ?
C24 C25 C26 C27 -4(3) . . . . ?
C25 C26 C27 C28 4(3) . . . . ?
C26 C27 C28 C23 -1(3) . . . . ?
C28 C23 C24 C25 2(3) . . . . ?
C29 N5 C51 C52 85.3(19) . . . . ?
C29 N5 C51 C56 -95.2(18) . . . . ?
C29 C30 C31 C32 -127.4(15) . . . . ?
C29 C30 C31 C36 59.4(15) . . . . ?
C29 C30 C43 C38 -59.0(14) . . . . ?
C29 C30 C43 C42 121.3(15) . . . . ?
C30 C29 C44 N6 177.3(13) . . . . ?
C30 C29 C44 C37 -3.2(16) . . . . ?
C30 C31 C32 C33 -172.1(15) . . . . ?
C30 C31 C36 C35 174.8(13) . . . . ?
C30 C31 C36 C37 -2.9(17) . . . . ?
C31 C30 C43 C38 51.9(16) . . . . ?
C31 C30 C43 C42 -127.7(15) . . . . ?
C31 C32 C33 C34 -2(2) . . . . ?
C31 C36 C37 C38 54.8(16) . . . . ?
C31 C36 C37 C44 -57.5(15) . . . . ?
C32 C31 C36 C35 1(2) . . . . ?
C32 C31 C36 C37 -176.6(13) . . . . ?
C32 C33 C34 C35 1(3) . . . . ?
C33 C34 C35 C36 1(2) . . . . ?
C34 C35 C36 C31 -2(2) . . . . ?
C34 C35 C36 C37 175.6(14) . . . . ?
C35 C36 C37 C38 -122.7(16) . . . . ?
C35 C36 C37 C44 125.0(15) . . . . ?
C36 C31 C32 C33 1(2) . . . . ?
C36 C37 C38 C39 129.8(15) . . . . ?
C36 C37 C38 C43 -51.8(16) . . . . ?
C36 C37 C44 N6 -122.8(17) . . . . ?
C36 C37 C44 C29 57.8(14) . . . . ?
C37 C38 C39 C40 -179.0(15) . . . . ?
C37 C38 C43 C30 0.3(17) . . . . ?
C37 C38 C43 C42 179.9(13) . . . . ?
C38 C37 C44 N6 122.9(17) . . . . ?
C38 C37 C44 C29 -56.5(14) . . . . ?
C38 C39 C40 C41 -3(3) . . . . ?
C39 C38 C43 C30 178.9(13) . . . . ?
C39 C38 C43 C42 -1(2) . . . . ?
C39 C40 C41 C42 2(3) . . . . ?
C40 C41 C42 C43 0(2) . . . . ?
C41 C42 C43 C30 -180.0(14) . . . . ?
C41 C42 C43 C38 0(2) . . . . ?
C43 C30 C31 C32 123.4(15) . . . . ?
C43 C30 C31 C36 -49.8(16) . . . . ?
C43 C38 C39 C40 3(2) . . . . ?
C44 N6 C45 C46 93.7(19) . . . . ?
C44 N6 C45 C50 -85.1(17) . . . . ?
C44 C29 C30 C31 -55.3(14) . . . . ?
C44 C29 C30 C43 59.6(14) . . . . ?
C44 C37 C38 C39 -118.6(16) . . . . ?
C44 C37 C38 C43 59.9(15) . . . . ?
C45 N6 C44 C29 -176.9(11) . . . . ?
C45 N6 C44 C37 4(2) . . . . ?
C45 C46 C47 C48 -3(3) . . . . ?
C46 C45 C50 C49 -2(2) . . . . ?
C46 C47 C48 N7 178.5(18) . . . . ?
C46 C47 C48 C49 3(4) . . . . ?
C47 C48 C49 C50 -3(4) . . . . ?
C48 C49 C50 C45 2(3) . . . . ?
C50 C45 C46 C47 3(3) . . . . ?
C51 N5 C29 C30 -1(2) . . . . ?
C51 N5 C29 C44 178.3(12) . . . . ?
C51 C52 C53 C54 1(3) . . . . ?
C52 C51 C56 C55 0(3) . . . . ?
C52 C53 C54 C55 -1(4) . . . . ?
C52 C53 C54 N8 179.9(17) . . . . ?
C53 C54 C55 C56 1(4) . . . . ?
C53 C54 N8 O8 3(3) . . . . ?
C53 C54 N8 O7 179(2) . . . . ?
C54 C55 C56 C51 0(3) . . . . ?
C55 C54 N8 O8 -176(2) . . . . ?
C55 C54 N8 O7 0(3) . . . . ?
C56 C51 C52 C53 0(3) . . . . ?
N8 C54 C55 C56 179.4(18) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
