# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_2016_11_03_ss_daszk2-mo_n
_database_code_depnum_ccdc_archive 'CCDC 1856147'
_audit_update_record             
;
2018-07-16 deposited with the CCDC.
2018-10-09 downloaded from the CCDC.
;
_audit_creation_date             2018-05-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C24 H32 O8), C34 H40 N12 Ni O12, 2(C2 H3 N), 2(Cl)'
_chemical_formula_sum            'C86 H110 Cl2 N14 Ni O28'
_chemical_formula_weight         1917.48
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
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                   12.7551(3)
_cell_length_b                   22.9462(4)
_cell_length_c                   16.8432(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.074(2)
_cell_angle_gamma                90
_cell_volume                     4630.20(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18811
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.6810
_cell_measurement_theta_min      1.9490
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.353
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.919
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43d (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2020
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            33438
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.123
_diffrn_reflns_theta_max         25.123
_diffrn_reflns_theta_min         1.745
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.2195
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7018
_reflns_number_total             8265
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         8265
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.057
_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)+(0.0227P)²+2.9694P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0748
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C40(H40A,H40B), C39(H39A,H39B), C38(H38A,H38B), C37(H37A,
 H37B), C36(H36A,H36B), C29(H29A,H29B), C28(H28A,H28B), C27(H27A,H27B),
 C26(H26A,H26B), C25(H25A,H25B), C24(H24A,H24B), C5(H5A,H5B), C1(H1A,H1B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C21(H21), C20(H20), C19(H19), C34(H34), C33(H33), C32(H32),
 C31(H31), C2(H2), C4(H4), C6(H6), C13(H13), C15(H15), C17(H17)
2.c Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
C23 C 0.71356(14) 0.36897(8) 0.55801(11) 0.0226(4) Uani 1 1 d . . . . .
C18 C 0.75940(14) 0.36833(8) 0.49323(11) 0.0232(4) Uani 1 1 d . . . . .
C41 C 0.80212(15) 0.31198(8) 0.38908(12) 0.0265(4) Uani 1 1 d . . . . .
H41A H 0.8812 0.3168 0.4202 0.032 Uiso 1 1 calc R . . . .
H41B H 0.7796 0.3410 0.3446 0.032 Uiso 1 1 calc R . . . .
C40 C 0.77954(15) 0.25199(8) 0.35182(12) 0.0261(4) Uani 1 1 d . . . . .
H40A H 0.8337 0.2430 0.3249 0.031 Uiso 1 1 calc R . . . .
H40B H 0.7893 0.2240 0.3969 0.031 Uiso 1 1 calc R . . . .
C39 C 0.66628(15) 0.25677(9) 0.20765(11) 0.0252(4) Uani 1 1 d . . . . .
H39A H 0.7166 0.2306 0.1932 0.030 Uiso 1 1 calc R . . . .
H39B H 0.6895 0.2965 0.2029 0.030 Uiso 1 1 calc R . . . .
C38 C 0.54966(15) 0.24760(8) 0.14880(12) 0.0261(4) Uani 1 1 d . . . . .
H38A H 0.5476 0.2493 0.0907 0.031 Uiso 1 1 calc R . . . .
H38B H 0.5233 0.2095 0.1584 0.031 Uiso 1 1 calc R . . . .
C37 C 0.36845(15) 0.28571(9) 0.10691(12) 0.0288(4) Uani 1 1 d . . . . .
H37A H 0.3364 0.2499 0.1190 0.035 Uiso 1 1 calc R . . . .
H37B H 0.3673 0.2840 0.0491 0.035 Uiso 1 1 calc R . . . .
C36 C 0.30160(16) 0.33655(9) 0.11736(12) 0.0286(4) Uani 1 1 d . . . . .
H36A H 0.3435 0.3722 0.1201 0.034 Uiso 1 1 calc R . . . .
H36B H 0.2330 0.3391 0.0692 0.034 Uiso 1 1 calc R . . . .
C35 C 0.20432(14) 0.37084(8) 0.20535(11) 0.0201(4) Uani 1 1 d . . . . .
C30 C 0.15676(14) 0.35765(7) 0.26704(11) 0.0195(4) Uani 1 1 d . . . . .
C29 C 0.12136(15) 0.28521(8) 0.35625(11) 0.0221(4) Uani 1 1 d . . . . .
H29A H 0.0429 0.2870 0.3218 0.027 Uiso 1 1 calc R . . . .
H29B H 0.1334 0.3095 0.4057 0.027 Uiso 1 1 calc R . . . .
C28 C 0.15412(15) 0.22350(8) 0.38249(11) 0.0227(4) Uani 1 1 d . . . . .
H28A H 0.0998 0.2069 0.4046 0.027 Uiso 1 1 calc R . . . .
H28B H 0.1511 0.2012 0.3328 0.027 Uiso 1 1 calc R . . . .
C27 C 0.26386(15) 0.22966(8) 0.52763(11) 0.0231(4) Uani 1 1 d . . . . .
H27A H 0.2126 0.2041 0.5421 0.028 Uiso 1 1 calc R . . . .
H27B H 0.2408 0.2696 0.5308 0.028 Uiso 1 1 calc R . . . .
C26 C 0.37983(15) 0.22063(8) 0.58766(11) 0.0237(4) Uani 1 1 d . . . . .
H26A H 0.3813 0.2239 0.6454 0.028 Uiso 1 1 calc R . . . .
H26B H 0.4060 0.1821 0.5800 0.028 Uiso 1 1 calc R . . . .
C25 C 0.55895(15) 0.26112(9) 0.63307(11) 0.0268(4) Uani 1 1 d . . . . .
H25A H 0.6001 0.2294 0.6194 0.032 Uiso 1 1 calc R . . . .
H25B H 0.5535 0.2532 0.6881 0.032 Uiso 1 1 calc R . . . .
C24 C 0.62035(15) 0.31685(9) 0.63647(11) 0.0264(4) Uani 1 1 d . . . . .
H24A H 0.5728 0.3496 0.6377 0.032 Uiso 1 1 calc R . . . .
H24B H 0.6858 0.3181 0.6873 0.032 Uiso 1 1 calc R . . . .
C22 C 0.73091(16) 0.41693(9) 0.61110(13) 0.0304(5) Uani 1 1 d . . . . .
H22 H 0.7008 0.4176 0.6542 0.036 Uiso 1 1 calc R . . . .
C21 C 0.79321(16) 0.46399(9) 0.60007(14) 0.0361(5) Uani 1 1 d . . . . .
H21 H 0.8041 0.4962 0.6355 0.043 Uiso 1 1 calc R . . . .
C20 C 0.83867(16) 0.46299(9) 0.53707(14) 0.0355(5) Uani 1 1 d . . . . .
H20 H 0.8808 0.4944 0.5303 0.043 Uiso 1 1 calc R . . . .
C19 C 0.82190(15) 0.41518(8) 0.48342(13) 0.0298(4) Uani 1 1 d . . . . .
H19 H 0.8528 0.4147 0.4408 0.036 Uiso 1 1 calc R . . . .
C34 C 0.17482(15) 0.42188(8) 0.15941(12) 0.0263(4) Uani 1 1 d . . . . .
H34 H 0.2066 0.4309 0.1188 0.032 Uiso 1 1 calc R . . . .
C33 C 0.09822(16) 0.45963(8) 0.17348(13) 0.0294(4) Uani 1 1 d . . . . .
H33 H 0.0783 0.4937 0.1421 0.035 Uiso 1 1 calc R . . . .
C32 C 0.05182(15) 0.44675(8) 0.23351(12) 0.0274(4) Uani 1 1 d . . . . .
H32 H 0.0006 0.4722 0.2429 0.033 Uiso 1 1 calc R . . . .
C31 C 0.08078(15) 0.39569(8) 0.28074(11) 0.0231(4) Uani 1 1 d . . . . .
H31 H 0.0490 0.3872 0.3215 0.028 Uiso 1 1 calc R . . . .
O14 O 0.73941(10) 0.31890(5) 0.44468(8) 0.0247(3) Uani 1 1 d . . . . .
O13 O 0.67013(10) 0.24588(6) 0.29144(8) 0.0255(3) Uani 1 1 d . . . . .
O12 O 0.47973(10) 0.29161(5) 0.16290(8) 0.0234(3) Uani 1 1 d . . . . .
O11 O 0.27606(10) 0.32991(5) 0.19334(7) 0.0223(3) Uani 1 1 d . . . . .
O10 O 0.18868(10) 0.30558(5) 0.30877(7) 0.0209(3) Uani 1 1 d . . . . .
O9 O 0.26237(10) 0.21712(5) 0.44446(7) 0.0215(3) Uani 1 1 d . . . . .
O8 O 0.44991(10) 0.26380(5) 0.57145(7) 0.0216(3) Uani 1 1 d . . . . .
O7 O 0.65317(10) 0.32062(5) 0.56343(7) 0.0228(3) Uani 1 1 d . . . . .
C5 C 0.44718(16) 0.47302(8) 0.64306(11) 0.0226(4) Uani 1 1 d . . . . .
H5A H 0.4048 0.4875 0.6770 0.027 Uiso 1 1 calc R . . . .
H5B H 0.5118 0.4520 0.6796 0.027 Uiso 1 1 calc R . . . .
C1 C 0.37563(15) 0.43355(8) 0.57388(11) 0.0211(4) Uani 1 1 d . . . . .
H1A H 0.3715 0.3949 0.5960 0.025 Uiso 1 1 calc R . . . .
H1B H 0.3006 0.4491 0.5499 0.025 Uiso 1 1 calc R . . . .
C2 C 0.42310(13) 0.38366(7) 0.46624(10) 0.0171(4) Uani 1 1 d . . . . .
H2 H 0.3886 0.3515 0.4803 0.020 Uiso 1 1 calc R . . . .
C3 C 0.46562(13) 0.37760(7) 0.39894(10) 0.0166(4) Uani 1 1 d . . . . .
C4 C 0.50580(14) 0.42649(7) 0.36647(11) 0.0186(4) Uani 1 1 d . . . . .
H4 H 0.5250 0.4210 0.3185 0.022 Uiso 1 1 calc R . . . .
C6 C 0.46876(13) 0.32333(7) 0.36155(11) 0.0176(4) Uani 1 1 d . . . . .
H6 H 0.4902 0.3234 0.3141 0.021 Uiso 1 1 calc R . . . .
C7 C 0.44255(14) 0.21871(7) 0.34036(11) 0.0198(4) Uani 1 1 d . . . . .
H7A H 0.4543 0.2273 0.2877 0.024 Uiso 1 1 calc R . . . .
H7B H 0.3695 0.2009 0.3267 0.024 Uiso 1 1 calc R . . . .
C8 C 0.53088(14) 0.17600(7) 0.39106(11) 0.0191(4) Uani 1 1 d . . . . .
H8A H 0.5178 0.1663 0.4429 0.023 Uiso 1 1 calc R . . . .
H8B H 0.6039 0.1941 0.4061 0.023 Uiso 1 1 calc R . . . .
C9 C 0.52908(14) 0.12063(7) 0.34100(11) 0.0204(4) Uani 1 1 d . . . . .
H9A H 0.4570 0.1019 0.3285 0.024 Uiso 1 1 calc R . . . .
H9B H 0.5374 0.1310 0.2876 0.024 Uiso 1 1 calc R . . . .
C10 C 0.61927(14) 0.07786(8) 0.38649(12) 0.0228(4) Uani 1 1 d . . . . .
H10A H 0.6254 0.0750 0.4454 0.027 Uiso 1 1 calc R . . . .
H10B H 0.6016 0.0396 0.3610 0.027 Uiso 1 1 calc R . . . .
C11 C 0.81776(14) 0.08022(7) 0.43995(11) 0.0195(4) Uani 1 1 d . . . . .
C12 C 1.01865(14) 0.08591(7) 0.46673(11) 0.0199(4) Uani 1 1 d . . . . .
C13 C 1.05471(15) 0.07842(8) 0.55421(11) 0.0224(4) Uani 1 1 d . . . . .
H13 H 1.0039 0.0775 0.5827 0.027 Uiso 1 1 calc R . . . .
C14 C 1.16742(15) 0.07245(8) 0.59731(11) 0.0215(4) Uani 1 1 d . . . . .
C15 C 1.24807(15) 0.07365(7) 0.55987(11) 0.0207(4) Uani 1 1 d . . . . .
H15 H 1.3238 0.0700 0.5908 0.025 Uiso 1 1 calc R . . . .
C16 C 1.20835(14) 0.08060(7) 0.47308(11) 0.0195(4) Uani 1 1 d . . . . .
C17 C 1.09747(14) 0.08654(7) 0.42587(11) 0.0195(4) Uani 1 1 d . . . . .
H17 H 1.0749 0.0909 0.3675 0.023 Uiso 1 1 calc R . . . .
Ni1 Ni 0.5000 0.5000 0.5000 0.01623(8) Uani 1 2 d S T P . .
N1 N 0.42934(11) 0.43110(6) 0.50920(9) 0.0174(3) Uani 1 1 d . . . . .
N2 N 0.51766(12) 0.47842(6) 0.39910(9) 0.0193(3) Uani 1 1 d . . . . .
N3 N 0.44489(12) 0.27288(6) 0.38613(9) 0.0191(3) Uani 1 1 d . . . . .
N4 N 0.90703(12) 0.09501(7) 0.41722(10) 0.0237(3) Uani 1 1 d . . . . .
N5 N 1.20396(13) 0.06465(7) 0.68988(10) 0.0286(4) Uani 1 1 d . . . . .
N6 N 1.29016(13) 0.08108(6) 0.42879(10) 0.0238(3) Uani 1 1 d . . . . .
O1 O 0.72386(10) 0.09872(5) 0.38006(8) 0.0243(3) Uani 1 1 d . . . . .
O2 O 0.82120(10) 0.05447(5) 0.50347(8) 0.0234(3) Uani 1 1 d . . . . .
O3 O 1.13412(12) 0.06253(8) 0.72307(9) 0.0497(4) Uani 1 1 d . . . . .
O4 O 1.30276(13) 0.06199(10) 0.72931(10) 0.0680(6) Uani 1 1 d . . . . .
O5 O 1.38859(10) 0.07382(6) 0.47119(9) 0.0335(3) Uani 1 1 d . . . . .
O6 O 1.25516(11) 0.08859(6) 0.35192(8) 0.0305(3) Uani 1 1 d . . . . .
C43 C 0.14508(18) 0.42789(10) 0.65905(13) 0.0389(5) Uani 1 1 d . . . . .
H43A H 0.1701 0.4660 0.6502 0.058 Uiso 1 1 calc GR . . . .
H43B H 0.2037 0.4082 0.7025 0.058 Uiso 1 1 calc GR . . . .
H43C H 0.0808 0.4314 0.6761 0.058 Uiso 1 1 calc GR . . . .
C42 C 0.11607(16) 0.39491(9) 0.58161(13) 0.0300(5) Uani 1 1 d . . . . .
H3 H 0.4254(17) 0.2699(9) 0.4294(14) 0.036 Uiso 1 1 d R . . . .
H4A H 0.8936(17) 0.1106(9) 0.3694(14) 0.036 Uiso 1 1 d R . . . .
N7 N 0.09395(15) 0.36918(9) 0.52059(13) 0.0451(5) Uani 1 1 d . . . . .
Cl1 Cl 0.40842(4) 0.34647(2) 0.74953(3) 0.02440(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C23 C18 1.404(3) . ?
C23 C22 1.387(3) . ?
C23 O7 1.371(2) . ?
C18 C19 1.382(3) . ?
C18 O14 1.370(2) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C40 1.499(3) . ?
C41 O14 1.434(2) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 O13 1.424(2) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C38 1.492(3) . ?
C39 O13 1.417(2) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 O12 1.420(2) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C36 1.491(3) . ?
C37 O12 1.415(2) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 O11 1.433(2) . ?
C35 C30 1.404(2) . ?
C35 C34 1.383(2) . ?
C35 O11 1.374(2) . ?
C30 C31 1.381(2) . ?
C30 O10 1.375(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C28 1.500(2) . ?
C29 O10 1.438(2) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 O9 1.424(2) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C26 1.492(2) . ?
C27 O9 1.424(2) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 O8 1.422(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C24 1.490(3) . ?
C25 O8 1.423(2) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 O7 1.432(2) . ?
C22 H22 0.9300 . ?
C22 C21 1.390(3) . ?
C21 H21 0.9300 . ?
C21 C20 1.373(3) . ?
C20 H20 0.9300 . ?
C20 C19 1.390(3) . ?
C19 H19 0.9300 . ?
C34 H34 0.9300 . ?
C34 C33 1.386(3) . ?
C33 H33 0.9300 . ?
C33 C32 1.368(3) . ?
C32 H32 0.9300 . ?
C32 C31 1.393(3) . ?
C31 H31 0.9300 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C1 1.510(2) . ?
C5 N2 1.472(2) 3_666 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 N1 1.474(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.422(2) . ?
C2 N1 1.294(2) . ?
C3 C4 1.419(2) . ?
C3 C6 1.402(2) . ?
C4 H4 0.9300 . ?
C4 N2 1.299(2) . ?
C6 H6 0.9300 . ?
C6 N3 1.300(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.516(2) . ?
C7 N3 1.457(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.521(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.506(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 O1 1.456(2) . ?
C11 N4 1.363(2) . ?
C11 O1 1.343(2) . ?
C11 O2 1.210(2) . ?
C12 C13 1.395(2) . ?
C12 C17 1.400(2) . ?
C12 N4 1.397(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.377(2) . ?
C14 C15 1.379(2) . ?
C14 N5 1.477(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.382(2) . ?
C16 C17 1.371(2) . ?
C16 N6 1.476(2) . ?
C17 H17 0.9300 . ?
Ni1 N1 1.8526(14) 3_666 ?
Ni1 N1 1.8526(14) . ?
Ni1 N2 1.8566(14) 3_666 ?
Ni1 N2 1.8567(14) . ?
N2 C5 1.472(2) 3_666 ?
N3 H3 0.85(2) . ?
N4 H4A 0.84(2) . ?
N5 O3 1.2041(19) . ?
N5 O4 1.208(2) . ?
N6 O5 1.2241(19) . ?
N6 O6 1.2281(19) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C43 C42 1.442(3) . ?
C42 N7 1.134(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C22 C23 C18 119.51(17) . . ?
O7 C23 C18 115.88(15) . . ?
O7 C23 C22 124.61(17) . . ?
C19 C18 C23 119.75(17) . . ?
O14 C18 C23 115.52(16) . . ?
O14 C18 C19 124.72(17) . . ?
H41A C41 H41B 108.5 . . ?
C40 C41 H41A 110.2 . . ?
C40 C41 H41B 110.2 . . ?
O14 C41 H41A 110.2 . . ?
O14 C41 H41B 110.2 . . ?
O14 C41 C40 107.75(15) . . ?
C41 C40 H40A 109.0 . . ?
C41 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
O13 C40 C41 112.94(15) . . ?
O13 C40 H40A 109.0 . . ?
O13 C40 H40B 109.0 . . ?
H39A C39 H39B 108.3 . . ?
C38 C39 H39A 109.9 . . ?
C38 C39 H39B 109.9 . . ?
O13 C39 H39A 109.9 . . ?
O13 C39 H39B 109.9 . . ?
O13 C39 C38 108.81(14) . . ?
C39 C38 H38A 109.8 . . ?
C39 C38 H38B 109.8 . . ?
H38A C38 H38B 108.3 . . ?
O12 C38 C39 109.19(15) . . ?
O12 C38 H38A 109.8 . . ?
O12 C38 H38B 109.8 . . ?
H37A C37 H37B 108.3 . . ?
C36 C37 H37A 109.8 . . ?
C36 C37 H37B 109.8 . . ?
O12 C37 H37A 109.8 . . ?
O12 C37 H37B 109.8 . . ?
O12 C37 C36 109.27(15) . . ?
C37 C36 H36A 109.7 . . ?
C37 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
O11 C36 C37 109.68(15) . . ?
O11 C36 H36A 109.7 . . ?
O11 C36 H36B 109.7 . . ?
C34 C35 C30 119.53(16) . . ?
O11 C35 C30 116.12(15) . . ?
O11 C35 C34 124.32(16) . . ?
C31 C30 C35 119.57(16) . . ?
O10 C30 C35 115.98(15) . . ?
O10 C30 C31 124.42(16) . . ?
H29A C29 H29B 108.4 . . ?
C28 C29 H29A 110.1 . . ?
C28 C29 H29B 110.1 . . ?
O10 C29 H29A 110.1 . . ?
O10 C29 H29B 110.1 . . ?
O10 C29 C28 108.16(14) . . ?
C29 C28 H28A 108.6 . . ?
C29 C28 H28B 108.6 . . ?
H28A C28 H28B 107.6 . . ?
O9 C28 C29 114.52(15) . . ?
O9 C28 H28A 108.6 . . ?
O9 C28 H28B 108.6 . . ?
H27A C27 H27B 108.4 . . ?
C26 C27 H27A 110.0 . . ?
C26 C27 H27B 110.0 . . ?
O9 C27 H27A 110.0 . . ?
O9 C27 H27B 110.0 . . ?
O9 C27 C26 108.30(14) . . ?
C27 C26 H26A 110.0 . . ?
C27 C26 H26B 110.0 . . ?
H26A C26 H26B 108.4 . . ?
O8 C26 C27 108.39(14) . . ?
O8 C26 H26A 110.0 . . ?
O8 C26 H26B 110.0 . . ?
H25A C25 H25B 108.0 . . ?
C24 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
O8 C25 H25A 109.4 . . ?
O8 C25 H25B 109.4 . . ?
O8 C25 C24 111.11(15) . . ?
C25 C24 H24A 109.9 . . ?
C25 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
O7 C24 C25 108.89(15) . . ?
O7 C24 H24A 109.9 . . ?
O7 C24 H24B 109.9 . . ?
C23 C22 H22 119.9 . . ?
C23 C22 C21 120.14(19) . . ?
C21 C22 H22 119.9 . . ?
C22 C21 H21 119.9 . . ?
C20 C21 C22 120.17(19) . . ?
C20 C21 H21 119.9 . . ?
C21 C20 H20 119.9 . . ?
C21 C20 C19 120.26(19) . . ?
C19 C20 H20 119.9 . . ?
C18 C19 C20 120.16(19) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C35 C34 H34 119.8 . . ?
C35 C34 C33 120.41(18) . . ?
C33 C34 H34 119.8 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 C34 120.06(18) . . ?
C32 C33 H33 120.0 . . ?
C33 C32 H32 119.8 . . ?
C33 C32 C31 120.44(18) . . ?
C31 C32 H32 119.8 . . ?
C30 C31 C32 119.99(17) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C18 O14 C41 116.76(14) . . ?
C39 O13 C40 112.60(13) . . ?
C37 O12 C38 111.37(14) . . ?
C35 O11 C36 115.20(13) . . ?
C30 O10 C29 115.99(13) . . ?
C27 O9 C28 112.49(13) . . ?
C26 O8 C25 110.57(13) . . ?
C23 O7 C24 116.27(14) . . ?
H5A C5 H5B 108.6 . . ?
C1 C5 H5A 110.4 . . ?
C1 C5 H5B 110.4 . . ?
N2 C5 H5A 110.4 3_666 . ?
N2 C5 H5B 110.4 3_666 . ?
N2 C5 C1 106.58(14) 3_666 . ?
C5 C1 H1A 110.5 . . ?
C5 C1 H1B 110.5 . . ?
H1A C1 H1B 108.6 . . ?
N1 C1 C5 106.38(13) . . ?
N1 C1 H1A 110.5 . . ?
N1 C1 H1B 110.5 . . ?
C3 C2 H2 117.9 . . ?
N1 C2 H2 117.9 . . ?
N1 C2 C3 124.12(15) . . ?
C4 C3 C2 121.15(15) . . ?
C6 C3 C2 121.50(15) . . ?
C6 C3 C4 117.35(15) . . ?
C3 C4 H4 117.7 . . ?
N2 C4 C3 124.56(15) . . ?
N2 C4 H4 117.7 . . ?
C3 C6 H6 116.5 . . ?
N3 C6 C3 127.00(16) . . ?
N3 C6 H6 116.5 . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
N3 C7 H7A 109.2 . . ?
N3 C7 H7B 109.2 . . ?
N3 C7 C8 112.14(14) . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C7 C8 C9 111.15(14) . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C8 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 C8 113.51(15) . . ?
C10 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
C9 C10 H10A 110.1 . . ?
C9 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
O1 C10 C9 107.89(14) . . ?
O1 C10 H10A 110.1 . . ?
O1 C10 H10B 110.1 . . ?
O1 C11 N4 109.03(15) . . ?
O2 C11 N4 126.15(17) . . ?
O2 C11 O1 124.82(15) . . ?
C13 C12 C17 119.24(16) . . ?
C13 C12 N4 123.22(15) . . ?
N4 C12 C17 117.51(16) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 C12 118.36(16) . . ?
C14 C13 H13 120.8 . . ?
C13 C14 C15 124.38(16) . . ?
C13 C14 N5 117.56(15) . . ?
C15 C14 N5 118.07(16) . . ?
C14 C15 H15 122.4 . . ?
C14 C15 C16 115.19(16) . . ?
C16 C15 H15 122.4 . . ?
C15 C16 N6 117.97(15) . . ?
C17 C16 C15 123.76(16) . . ?
C17 C16 N6 118.27(15) . . ?
C12 C17 H17 120.5 . . ?
C16 C17 C12 119.07(16) . . ?
C16 C17 H17 120.5 . . ?
N1 Ni1 N1 180.0 . 3_666 ?
N1 Ni1 N2 86.32(6) 3_666 . ?
N1 Ni1 N2 93.69(6) 3_666 3_666 ?
N1 Ni1 N2 86.31(6) . 3_666 ?
N1 Ni1 N2 93.68(6) . . ?
N2 Ni1 N2 180.0 3_666 . ?
C1 N1 Ni1 113.09(11) . . ?
C2 N1 C1 119.36(14) . . ?
C2 N1 Ni1 127.54(12) . . ?
C5 N2 Ni1 113.11(11) 3_666 . ?
C4 N2 C5 120.06(14) . 3_666 ?
C4 N2 Ni1 126.78(12) . . ?
C6 N3 C7 123.74(15) . . ?
C6 N3 H3 121.0(15) . . ?
C7 N3 H3 115.2(15) . . ?
C11 N4 C12 125.01(15) . . ?
C11 N4 H4A 117.3(15) . . ?
C12 N4 H4A 117.7(15) . . ?
O3 N5 C14 118.63(16) . . ?
O3 N5 O4 122.78(16) . . ?
O4 N5 C14 118.57(15) . . ?
O5 N6 C16 117.74(15) . . ?
O5 N6 O6 124.26(15) . . ?
O6 N6 C16 118.00(14) . . ?
C11 O1 C10 116.36(13) . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
N7 C42 C43 179.5(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
C23 C18 C19 C20 -0.5(3) . . . . ?
C23 C18 O14 C41 -168.40(15) . . . . ?
C23 C22 C21 C20 -0.6(3) . . . . ?
C18 C23 C22 C21 0.0(3) . . . . ?
C18 C23 O7 C24 170.94(15) . . . . ?
C41 C40 O13 C39 92.77(18) . . . . ?
C40 C41 O14 C18 172.12(14) . . . . ?
C39 C38 O12 C37 178.44(15) . . . . ?
C38 C39 O13 C40 178.28(15) . . . . ?
C37 C36 O11 C35 -173.18(14) . . . . ?
C36 C37 O12 C38 -173.53(15) . . . . ?
C35 C30 C31 C32 0.0(3) . . . . ?
C35 C30 O10 C29 -165.39(15) . . . . ?
C35 C34 C33 C32 0.5(3) . . . . ?
C30 C35 C34 C33 -0.5(3) . . . . ?
C30 C35 O11 C36 164.99(15) . . . . ?
C29 C28 O9 C27 79.63(18) . . . . ?
C28 C29 O10 C30 168.97(14) . . . . ?
C27 C26 O8 C25 173.60(14) . . . . ?
C26 C27 O9 C28 178.92(14) . . . . ?
C25 C24 O7 C23 -178.32(14) . . . . ?
C24 C25 O8 C26 -159.94(15) . . . . ?
C22 C23 C18 C19 0.5(3) . . . . ?
C22 C23 C18 O14 179.09(16) . . . . ?
C22 C23 O7 C24 -9.3(2) . . . . ?
C22 C21 C20 C19 0.6(3) . . . . ?
C21 C20 C19 C18 0.0(3) . . . . ?
C19 C18 O14 C41 10.1(2) . . . . ?
C34 C35 C30 C31 0.3(3) . . . . ?
C34 C35 C30 O10 178.75(15) . . . . ?
C34 C35 O11 C36 -13.0(2) . . . . ?
C34 C33 C32 C31 -0.2(3) . . . . ?
C33 C32 C31 C30 -0.1(3) . . . . ?
C31 C30 O10 C29 13.0(2) . . . . ?
O14 C18 C19 C20 -178.96(17) . . . . ?
O14 C41 C40 O13 71.99(18) . . . . ?
O13 C39 C38 O12 67.79(19) . . . . ?
O12 C37 C36 O11 -76.16(19) . . . . ?
O11 C35 C30 C31 -177.74(15) . . . . ?
O11 C35 C30 O10 0.7(2) . . . . ?
O11 C35 C34 C33 177.35(16) . . . . ?
O10 C30 C31 C32 -178.32(16) . . . . ?
O10 C29 C28 O9 69.53(18) . . . . ?
O9 C27 C26 O8 67.13(18) . . . . ?
O8 C25 C24 O7 -73.88(18) . . . . ?
O7 C23 C18 C19 -179.71(16) . . . . ?
O7 C23 C18 O14 -1.1(2) . . . . ?
O7 C23 C22 C21 -179.74(17) . . . . ?
C5 C1 N1 C2 147.13(15) . . . . ?
C5 C1 N1 Ni1 -32.96(17) . . . . ?
C2 C3 C4 N2 7.0(3) . . . . ?
C2 C3 C6 N3 -6.6(3) . . . . ?
C3 C2 N1 C1 175.91(15) . . . . ?
C3 C2 N1 Ni1 -4.0(2) . . . . ?
C3 C4 N2 C5 -175.81(16) . . . 3_666 ?
C3 C4 N2 Ni1 6.8(3) . . . . ?
C3 C6 N3 C7 175.49(16) . . . . ?
C4 C3 C6 N3 173.87(16) . . . . ?
C6 C3 C4 N2 -173.53(16) . . . . ?
C7 C8 C9 C10 176.89(14) . . . . ?
C8 C7 N3 C6 115.83(18) . . . . ?
C8 C9 C10 O1 -77.04(18) . . . . ?
C9 C10 O1 C11 156.23(14) . . . . ?
C12 C13 C14 C15 0.4(3) . . . . ?
C12 C13 C14 N5 179.91(15) . . . . ?
C13 C12 C17 C16 -0.9(2) . . . . ?
C13 C12 N4 C11 -21.6(3) . . . . ?
C13 C14 C15 C16 -0.9(3) . . . . ?
C13 C14 N5 O3 1.7(3) . . . . ?
C13 C14 N5 O4 -176.68(19) . . . . ?
C14 C15 C16 C17 0.6(3) . . . . ?
C14 C15 C16 N6 -178.81(15) . . . . ?
C15 C14 N5 O3 -178.75(18) . . . . ?
C15 C14 N5 O4 2.9(3) . . . . ?
C15 C16 C17 C12 0.3(3) . . . . ?
C15 C16 N6 O5 1.8(2) . . . . ?
C15 C16 N6 O6 -178.37(15) . . . . ?
C17 C12 C13 C14 0.6(3) . . . . ?
C17 C12 N4 C11 160.76(17) . . . . ?
C17 C16 N6 O5 -177.63(16) . . . . ?
C17 C16 N6 O6 2.2(2) . . . . ?
N1 C2 C3 C4 -8.4(3) . . . . ?
N1 C2 C3 C6 172.06(16) . . . . ?
N1 Ni1 N2 C5 168.36(12) . . . 3_666 ?
N1 Ni1 N2 C5 -11.64(12) 3_666 . . 3_666 ?
N1 Ni1 N2 C4 165.92(15) 3_666 . . . ?
N1 Ni1 N2 C4 -14.08(15) . . . . ?
N2 C5 C1 N1 40.00(18) 3_666 . . . ?
N2 Ni1 N1 C1 12.87(12) 3_666 . . . ?
N2 Ni1 N1 C1 -167.13(12) . . . . ?
N2 Ni1 N1 C2 12.77(15) . . . . ?
N2 Ni1 N1 C2 -167.23(15) 3_666 . . . ?
N3 C7 C8 C9 -178.28(14) . . . . ?
N4 C11 O1 C10 169.62(14) . . . . ?
N4 C12 C13 C14 -177.03(17) . . . . ?
N4 C12 C17 C16 176.85(16) . . . . ?
N5 C14 C15 C16 179.50(15) . . . . ?
N6 C16 C17 C12 179.72(15) . . . . ?
O1 C11 N4 C12 175.90(16) . . . . ?
O2 C11 N4 C12 -4.3(3) . . . . ?
O2 C11 O1 C10 -10.2(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_dinitro_benz_3rot
_database_code_depnum_ccdc_archive 'CCDC 1856148'
_audit_update_record             
;
2018-07-16 deposited with the CCDC.
2018-10-09 downloaded from the CCDC.
;
_audit_creation_date             2018-03-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C34 H40 N12 Ni O12, 2(C24 H32 O8), 2(F6 P), 0.89(C H4 O), 1.68(C3 H6 O), 0.32(H2 O)'
_chemical_formula_sum            'C87.92 H118.26 F12 N12 Ni O30.89 P2'
_chemical_formula_weight         2186.13
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C60 H90 Ni1 O16 N12'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7523(3)
_cell_length_b                   13.4144(3)
_cell_length_c                   16.3890(4)
_cell_angle_alpha                76.0271(19)
_cell_angle_beta                 89.369(2)
_cell_angle_gamma                81.8124(19)
_cell_volume                     2480.98(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    19878
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.2850
_cell_measurement_theta_min      2.7690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.529
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1143
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            51296
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.809
_diffrn_reflns_theta_min         2.779
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2195
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -42.00   92.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -90.0000 134

#__ type_ start__ end____ width___ exp.time_
  2 omega -101.00  -35.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000    0.0000 66

#__ type_ start__ end____ width___ exp.time_
  3 omega -103.00   32.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -60.5000   61.0000   90.0000 135

#__ type_ start__ end____ width___ exp.time_
  4 omega -156.00  -80.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -60.5000  -94.0000   30.0000 76

#__ type_ start__ end____ width___ exp.time_
  5 omega  -48.00   31.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -60.5000   30.0000  -90.0000 79

#__ type_ start__ end____ width___ exp.time_
  6 omega  -48.00   31.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -60.5000   30.0000   60.0000 79

#__ type_ start__ end____ width___ exp.time_
  7 omega   94.00  152.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       60.5000  125.0000  -30.0000 58

#__ type_ start__ end____ width___ exp.time_
  8 omega   94.00  152.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       60.5000  125.0000   90.0000 58

#__ type_ start__ end____ width___ exp.time_
  9 omega   23.00  121.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       60.5000 -125.0000 -180.0000 98

#__ type_ start__ end____ width___ exp.time_
 10 omega   16.00   46.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       60.5000   81.0000  121.4992 30

#__ type_ start__ end____ width___ exp.time_
 11 omega   18.00  153.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       60.5000   61.0000  -60.0000 135

#__ type_ start__ end____ width___ exp.time_
 12 omega   16.00   46.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       60.5000   81.0000   54.3270 30

#__ type_ start__ end____ width___ exp.time_
 13 omega   29.00  115.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000 -111.0000 -180.0000 86

#__ type_ start__ end____ width___ exp.time_
 14 omega   21.00  165.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000  -77.0000  -60.0000 144

#__ type_ start__ end____ width___ exp.time_
 15 omega   21.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000    0.0000  -30.0000 157

#__ type_ start__ end____ width___ exp.time_
 16 omega   28.00   94.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000  -25.0000  120.0000 66

#__ type_ start__ end____ width___ exp.time_
 17 omega   29.00  115.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000 -111.0000  -90.0000 86

#__ type_ start__ end____ width___ exp.time_
 18 omega   29.00  115.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000 -111.0000  120.0000 86

#__ type_ start__ end____ width___ exp.time_
 19 omega   30.00   92.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000  -37.0000  -30.0000 62

#__ type_ start__ end____ width___ exp.time_
 20 omega   21.00  165.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000  -77.0000 -120.0000 144

#__ type_ start__ end____ width___ exp.time_
 21 omega   21.00  165.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000  -77.0000   60.0000 144

#__ type_ start__ end____ width___ exp.time_
 22 omega   28.00   94.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000  -25.0000 -120.0000 66

#__ type_ start__ end____ width___ exp.time_
 23 omega   42.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000   25.0000   60.0000 136

#__ type_ start__ end____ width___ exp.time_
 24 omega   21.00  165.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000  -77.0000  150.0000 144

#__ type_ start__ end____ width___ exp.time_
 25 omega   30.00  104.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000  -50.0000  150.0000 74

#__ type_ start__ end____ width___ exp.time_
 26 omega  100.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000  111.0000 -120.0000 78

#__ type_ start__ end____ width___ exp.time_
 27 omega   57.00  150.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000  178.0000  120.0000 93

#__ type_ start__ end____ width___ exp.time_
 28 omega   30.00   92.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000  -37.0000 -150.0000 62

#__ type_ start__ end____ width___ exp.time_
 29 omega   24.00  169.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000  -91.0000 -120.0000 145

#__ type_ start__ end____ width___ exp.time_
 30 omega   29.00  115.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000 -111.0000 -120.0000 86

#__ type_ start__ end____ width___ exp.time_
 31 omega   25.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000  -12.0000    0.0000 153

#__ type_ start__ end____ width___ exp.time_
 32 omega   30.00   92.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000  -37.0000  150.0000 62

#__ type_ start__ end____ width___ exp.time_
 33 omega   29.00  115.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000 -111.0000   60.0000 86

#__ type_ start__ end____ width___ exp.time_
 34 omega   29.00  115.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000 -111.0000  -30.0000 86

#__ type_ start__ end____ width___ exp.time_
 35 omega   28.00   94.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000  -25.0000 -150.0000 66

#__ type_ start__ end____ width___ exp.time_
 36 omega   29.00  115.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000 -111.0000    0.0000 86

#__ type_ start__ end____ width___ exp.time_
 37 omega   77.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000   63.0000 -180.0000 101

#__ type_ start__ end____ width___ exp.time_
 38 omega   79.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000   50.0000    0.0000 99

#__ type_ start__ end____ width___ exp.time_
 39 omega   30.00   92.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000  -37.0000   60.0000 62

#__ type_ start__ end____ width___ exp.time_
 40 omega   27.00  165.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000  -63.0000 -120.0000 138

#__ type_ start__ end____ width___ exp.time_
 41 omega   29.00  115.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000 -111.0000   90.0000 86

#__ type_ start__ end____ width___ exp.time_
 42 omega   57.00  150.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000  178.0000   30.0000 93

#__ type_ start__ end____ width___ exp.time_
 43 omega  100.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000  111.0000  -60.0000 78

#__ type_ start__ end____ width___ exp.time_
 44 omega   74.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000   37.0000 -120.0000 104

#__ type_ start__ end____ width___ exp.time_
 45 omega   57.00  150.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000  178.0000 -120.0000 93

#__ type_ start__ end____ width___ exp.time_
 46 omega   42.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000   25.0000   60.0000 136

#__ type_ start__ end____ width___ exp.time_
 47 omega   24.00  169.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000  -91.0000  -30.0000 145

#__ type_ start__ end____ width___ exp.time_
 48 omega   24.00  169.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000  -91.0000   60.0000 145

#__ type_ start__ end____ width___ exp.time_
 49 omega   30.00  103.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      121.0000  -49.0000  109.0865 73

#__ type_ start__ end____ width___ exp.time_
 50 omega  -92.00   42.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000   30.0000 134

#__ type_ start__ end____ width___ exp.time_
 51 omega  -44.00  100.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000 -180.0000 144

#__ type_ start__ end____ width___ exp.time_
 52 omega  -92.00   42.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000   60.0000 134

#__ type_ start__ end____ width___ exp.time_
 53 omega -152.00  -58.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -60.5000  -45.0000  150.0000 94

#__ type_ start__ end____ width___ exp.time_
 54 omega   16.00   45.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       60.5000   82.0000  -11.1418 29

#__ type_ start__ end____ width___ exp.time_
 55 omega   16.00   46.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       60.5000   81.0000  179.2560 30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1309840000
_diffrn_orient_matrix_UB_12      -0.0045453000
_diffrn_orient_matrix_UB_13      0.0098356000
_diffrn_orient_matrix_UB_21      0.0115216000
_diffrn_orient_matrix_UB_22      -0.1177429000
_diffrn_orient_matrix_UB_23      0.0388021000
_diffrn_orient_matrix_UB_31      0.0161270000
_diffrn_orient_matrix_UB_32      -0.0204524000
_diffrn_orient_matrix_UB_33      -0.0882399000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9022
_reflns_number_total             10402
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     790
_refine_ls_number_reflns         10402
_refine_ls_number_restraints     227
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      1.033
_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)+(0.0625P)²+1.0292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1130
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H3(0.027) H4(0.039) H1A(0.028) H1B(0.028) H2(0.024) H4A(0.025)
 H5A(0.028) H5B(0.028) H6(0.025) H7A(0.03) H7B(0.03) H8A(0.029) H8B(0.029)
 H9A(0.033) H9B(0.033) H10A(0.035) H10B(0.035) H13(0.037) H15(0.046) H17(0.044)
 H19(0.035) H20(0.039) H21(0.037) H22(0.033) H24A(0.033) H24B(0.033)
 H25A(0.031) H25B(0.031) H26A(0.03) H26B(0.03) H27A(0.03) H27B(0.03)
 H28A(0.034) H28B(0.034) H29A(0.032) H29B(0.032) H31(0.042) H32(0.051)
 H33(0.058) H34(0.051) H36A(0.047) H36B(0.047) H37A(0.05) H37B(0.05)
 H38A(0.049) H38B(0.049) H39A(0.046) H39B(0.046) H40A(0.039) H40B(0.039)
 H41A(0.035) H41B(0.035) H16(0.209) H45A(0.061) H45B(0.061) H45C(0.061)
 H43A(0.09) H43B(0.09) H43C(0.09) H44A(0.065) H44B(0.065) H44C(0.065)
 H17A(0.101) H17B(0.101)
 Fixed X: Ni1(0) H3(0.2788) H4(0.2598) H1A(0.1977) H1B(0.2167) H2(0.2342)
 H4A(0.0744) H5A(-0.0106) H5B(-0.0741) H6(0.1908) H7A(0.3117) H7B(0.3998)
 H8A(0.2814) H8B(0.1735) H9A(0.3751) H9B(0.2727) H10A(0.1454) H10B(0.2593)
 H13(0.072) H15(0.0139) H17(0.2213) H19(-0.2076) H20(-0.2848) H21(-0.2112) H22(-
 0.057) H24A(0.1133) H24B(0.0349) H25A(0.1845) H25B(0.22) H26A(0.3079)
 H26B(0.3742) H27A(0.5167) H27B(0.5083) H28A(0.5817) H28B(0.5892) H29A(0.4558)
 H29B(0.575) H31(0.5393) H32(0.5593) H33(0.4873) H34(0.3964) H36A(0.2785)
 H36B(0.4145) H37A(0.3938) H37B(0.355) H38A(0.2121) H38B(0.2639) H39A(0.0672)
 H39B(0.0306) H40A(-0.0726) H40B(-0.0217) H41A(-0.1709) H41B(-0.0808)
 H16(0.5283) H45A(0.6533) H45B(0.6161) H45C(0.5381) H43A(0.4027) H43B(0.3927)
 H43C(0.2818) H44A(0.2514) H44B(0.3888) H44C(0.3272) H17A(0.4573) H17B(0.36)
 Fixed Y: Ni1(1) H3(0.6304) H4(0.064) H1A(0.8842) H1B(0.9943) H2(0.7858)
 H4A(0.832) H5A(1.0564) H5B(0.958) H6(0.682) H7A(0.5316) H7B(0.5095)
 H8A(0.4117) H8B(0.4532) H9A(0.3184) H9B(0.3641) H10A(0.2751) H10B(0.2167) H13(-
 0.0654) H15(-0.2636) H17(-0.0437) H19(0.769) H20(0.8939) H21(0.8909)
 H22(0.7643) H24A(0.6739) H24B(0.5843) H25A(0.4639) H25B(0.5059) H26A(0.6903)
 H26B(0.586) H27A(0.5764) H27B(0.6862) H28A(0.7576) H28B(0.6414) H29A(0.7056)
 H29B(0.7516) H31(1.0168) H32(1.1379) H33(1.1144) H34(0.9707) H36A(0.8346)
 H36B(0.8075) H37A(0.6371) H37B(0.6571) H38A(0.56) H38B(0.5069) H39A(0.4817)
 H39B(0.6024) H40A(0.4862) H40B(0.4489) H41A(0.5992) H41B(0.6645) H16(0.0532)
 H45A(0.1837) H45B(0.0996) H45C(0.2103) H43A(0.2645) H43B(0.3351) H43C(0.33)
 H44A(0.2584) H44B(0.248) H44C(0.1468) H17A(0.1268) H17B(0.1668)
 Fixed Z: Ni1(0) H3(0.0778) H4(0.4636) H1A(-0.1336) H1B(-0.1173) H2(-0.0011)
 H4A(0.2113) H5A(0.1792) H5B(0.2197) H6(0.2171) H7A(0.2477) H7B(0.1769)
 H8A(0.1289) H8B(0.1786) H9A(0.2578) H9B(0.3096) H10A(0.244) H10B(0.211)
 H13(0.3747) H15(0.5975) H17(0.5914) H19(0.1467) H20(0.0269) H21(-0.105) H22(-
 0.1187) H24A(-0.1081) H24B(-0.1052) H25A(-0.0178) H25B(-0.1131) H26A(-0.1227)
 H26B(-0.1429) H27A(-0.0395) H27B(-0.107) H28A(0.0057) H28B(0.0628) H29A(0.157)
 H29B(0.1534) H31(0.0554) H32(0.1336) H33(0.2688) H34(0.3264) H36A(0.3577)
 H36B(0.3758) H37A(0.349) H37B(0.4384) H38A(0.4714) H38B(0.3986) H39A(0.4359)
 H39B(0.3921) H40A(0.3391) H40B(0.2587) H41A(0.2255) H41B(0.2544) H16(0.4536)
 H45A(0.4555) H45B(0.5344) H45C(0.5037) H43A(0.4739) H43B(0.5403) H43C(0.4865)
 H44A(0.6777) H44B(0.6792) H44C(0.71) H17A(0.4937) H17B(0.5343)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 1.0000 0.0000 0.01859(9) Uani 1 2 d S T P . .
O1 O 0.24798(11) 0.17978(9) 0.33791(7) 0.0313(3) Uani 1 1 d . . . . .
O2 O 0.12917(11) 0.07901(9) 0.30033(7) 0.0324(3) Uani 1 1 d . . . . .
O7 O 0.05376(10) 0.61758(9) 0.00604(7) 0.0255(2) Uani 1 1 d . . . . .
O8 O 0.29839(9) 0.56246(8) -0.03118(7) 0.0235(2) Uani 1 1 d . . . . .
O9 O 0.43823(9) 0.69532(9) 0.00287(7) 0.0247(2) Uani 1 1 d . . . . .
O10 O 0.44428(10) 0.85430(9) 0.09290(7) 0.0290(2) Uani 1 1 d . . . . .
O11 O 0.36862(11) 0.81609(10) 0.25686(7) 0.0326(3) Uani 1 1 d . . . . .
O12 O 0.22409(11) 0.66107(11) 0.36112(7) 0.0345(3) Uani 1 1 d . . . . .
O13 O 0.08572(11) 0.51718(11) 0.31214(7) 0.0338(3) Uani 1 1 d . . . . .
O14 O -0.03489(10) 0.61517(9) 0.15077(7) 0.0265(2) Uani 1 1 d . . . . .
N1 N 0.12372(11) 0.91131(10) -0.02625(8) 0.0205(2) Uani 1 1 d . . . . .
N2 N 0.01630(11) 0.94211(10) 0.11507(8) 0.0206(2) Uani 1 1 d . . . . .
N3 N 0.26657(11) 0.62127(10) 0.13198(8) 0.0227(2) Uani 1 1 d . . . . .
H3 H 0.2788 0.6304 0.0778 0.027 Uiso 1 1 calc R . . . .
N4 N 0.20882(14) 0.04437(11) 0.43417(9) 0.0326(3) Uani 1 1 d . . . . .
H4 H 0.2598 0.0640 0.4636 0.039 Uiso 1 1 calc R . . . .
C1 C 0.16084(13) 0.94474(12) -0.11356(9) 0.0237(3) Uani 1 1 d . . . . .
H1A H 0.1977 0.8842 -0.1336 0.028 Uiso 1 1 calc R . . . .
H1B H 0.2167 0.9943 -0.1173 0.028 Uiso 1 1 calc R . . . .
C2 C 0.17646(12) 0.82686(11) 0.02247(9) 0.0203(3) Uani 1 1 d . . . . .
H2 H 0.2342 0.7858 -0.0011 0.024 Uiso 1 1 calc R . . . .
C3 C 0.15292(13) 0.79202(11) 0.10930(9) 0.0210(3) Uani 1 1 d . . . . .
C4 C 0.07865(13) 0.85507(11) 0.15196(9) 0.0210(3) Uani 1 1 d . . . . .
H4A H 0.0744 0.8320 0.2113 0.025 Uiso 1 1 calc R . . . .
C5 C -0.05358(14) 1.00360(12) 0.16620(9) 0.0235(3) Uani 1 1 d . . . . .
H5A H -0.0106 1.0564 0.1792 0.028 Uiso 1 1 calc R . . . .
H5B H -0.0741 0.9580 0.2197 0.028 Uiso 1 1 calc R . . . .
C6 C 0.20367(13) 0.69515(12) 0.15835(9) 0.0212(3) Uani 1 1 d . . . . .
H6 H 0.1908 0.6820 0.2171 0.025 Uiso 1 1 calc R . . . .
C7 C 0.31730(14) 0.52403(12) 0.18917(10) 0.0247(3) Uani 1 1 d . . . . .
H7A H 0.3117 0.5316 0.2477 0.030 Uiso 1 1 calc R . . . .
H7B H 0.3998 0.5095 0.1769 0.030 Uiso 1 1 calc R . . . .
C8 C 0.25794(14) 0.43258(12) 0.18132(9) 0.0241(3) Uani 1 1 d . . . . .
H8A H 0.2814 0.4117 0.1289 0.029 Uiso 1 1 calc R . . . .
H8B H 0.1735 0.4532 0.1786 0.029 Uiso 1 1 calc R . . . .
C9 C 0.29115(15) 0.34124(12) 0.25727(10) 0.0271(3) Uani 1 1 d . . . . .
H9A H 0.3751 0.3184 0.2578 0.033 Uiso 1 1 calc R . . . .
H9B H 0.2727 0.3641 0.3096 0.033 Uiso 1 1 calc R . . . .
C10 C 0.22862(15) 0.25107(13) 0.25536(10) 0.0289(3) Uani 1 1 d . . . . .
H10A H 0.1454 0.2751 0.2440 0.035 Uiso 1 1 calc R . . . .
H10B H 0.2593 0.2167 0.2110 0.035 Uiso 1 1 calc R . . . .
C11 C 0.18907(15) 0.09895(13) 0.35188(10) 0.0283(3) Uani 1 1 d . . . . .
C12 C 0.15488(16) -0.03952(13) 0.47497(10) 0.0313(4) Uani 1 1 d . . . . .
C13 C 0.08522(16) -0.08804(13) 0.43379(10) 0.0308(3) Uani 1 1 d . . . . .
H13 H 0.0720 -0.0654 0.3747 0.037 Uiso 1 1 calc R . . . .
C14 C 0.03542(17) -0.17031(14) 0.48098(11) 0.0347(4) Uani 1 1 d D U . . .
C15 C 0.04989(19) -0.20752(14) 0.56683(12) 0.0386(4) Uani 1 1 d . . . . .
H15 H 0.0139 -0.2636 0.5975 0.046 Uiso 1 1 calc R . . . .
C16 C 0.12017(19) -0.15762(14) 0.60487(11) 0.0392(4) Uani 1 1 d D U . . .
C17 C 0.17320(19) -0.07541(13) 0.56219(11) 0.0369(4) Uani 1 1 d . . . . .
H17 H 0.2213 -0.0437 0.5914 0.044 Uiso 1 1 calc R . . . .
C18 C -0.08581(13) 0.69284(12) 0.08579(10) 0.0247(3) Uani 1 1 d . . . . .
C19 C -0.17663(14) 0.76791(13) 0.09306(11) 0.0290(3) Uani 1 1 d . . . . .
H19 H -0.2076 0.7690 0.1467 0.035 Uiso 1 1 calc R . . . .
C20 C -0.22287(15) 0.84223(13) 0.02157(12) 0.0325(4) Uani 1 1 d . . . . .
H20 H -0.2848 0.8939 0.0269 0.039 Uiso 1 1 calc R . . . .
C21 C -0.17887(15) 0.84069(13) -0.05655(11) 0.0312(3) Uani 1 1 d . . . . .
H21 H -0.2112 0.8909 -0.1050 0.037 Uiso 1 1 calc R . . . .
C22 C -0.08672(14) 0.76545(13) -0.06478(10) 0.0277(3) Uani 1 1 d . . . . .
H22 H -0.0570 0.7643 -0.1187 0.033 Uiso 1 1 calc R . . . .
C23 C -0.03870(13) 0.69232(12) 0.00618(10) 0.0244(3) Uani 1 1 d . . . . .
C24 C 0.09468(14) 0.60666(13) -0.07430(9) 0.0274(3) Uani 1 1 d . . . . .
H24A H 0.1133 0.6739 -0.1081 0.033 Uiso 1 1 calc R . . . .
H24B H 0.0349 0.5843 -0.1052 0.033 Uiso 1 1 calc R . . . .
C25 C 0.20100(14) 0.52637(13) -0.05991(10) 0.0261(3) Uani 1 1 d . . . . .
H25A H 0.1845 0.4639 -0.0178 0.031 Uiso 1 1 calc R . . . .
H25B H 0.2200 0.5059 -0.1131 0.031 Uiso 1 1 calc R . . . .
C26 C 0.35692(14) 0.62354(12) -0.09806(9) 0.0251(3) Uani 1 1 d . . . . .
H26A H 0.3079 0.6903 -0.1227 0.030 Uiso 1 1 calc R . . . .
H26B H 0.3742 0.5860 -0.1429 0.030 Uiso 1 1 calc R . . . .
C27 C 0.46654(14) 0.64302(12) -0.06237(10) 0.0249(3) Uani 1 1 d . . . . .
H27A H 0.5167 0.5764 -0.0395 0.030 Uiso 1 1 calc R . . . .
H27B H 0.5083 0.6862 -0.1070 0.030 Uiso 1 1 calc R . . . .
C28 C 0.53858(14) 0.70879(13) 0.04479(11) 0.0286(3) Uani 1 1 d . . . . .
H28A H 0.5817 0.7576 0.0057 0.034 Uiso 1 1 calc R . . . .
H28B H 0.5892 0.6414 0.0628 0.034 Uiso 1 1 calc R . . . .
C29 C 0.50525(14) 0.75075(12) 0.12046(10) 0.0270(3) Uani 1 1 d . . . . .
H29A H 0.4558 0.7056 0.1570 0.032 Uiso 1 1 calc R . . . .
H29B H 0.5750 0.7516 0.1534 0.032 Uiso 1 1 calc R . . . .
C30 C 0.45704(14) 0.92057(13) 0.14376(11) 0.0292(3) Uani 1 1 d . . . . .
C31 C 0.51037(16) 1.00692(14) 0.11069(12) 0.0346(4) Uani 1 1 d . . . . .
H31 H 0.5393 1.0168 0.0554 0.042 Uiso 1 1 calc R . . . .
C32 C 0.52226(18) 1.07925(15) 0.15694(15) 0.0427(4) Uani 1 1 d . . . . .
H32 H 0.5593 1.1379 0.1336 0.051 Uiso 1 1 calc R . . . .
C33 C 0.47978(19) 1.06507(17) 0.23689(16) 0.0481(5) Uani 1 1 d . . . . .
H33 H 0.4873 1.1144 0.2688 0.058 Uiso 1 1 calc R . . . .
C34 C 0.42602(18) 0.97914(17) 0.27136(14) 0.0428(4) Uani 1 1 d . . . . .
H34 H 0.3964 0.9707 0.3264 0.051 Uiso 1 1 calc R . . . .
C35 C 0.41511(15) 0.90503(14) 0.22599(11) 0.0317(3) Uani 1 1 d . . . . .
C36 C 0.34933(17) 0.79145(17) 0.34582(11) 0.0388(4) Uani 1 1 d . . . . .
H36A H 0.2785 0.8346 0.3577 0.047 Uiso 1 1 calc R . . . .
H36B H 0.4145 0.8075 0.3758 0.047 Uiso 1 1 calc R . . . .
C37 C 0.33764(17) 0.67915(18) 0.37719(11) 0.0413(4) Uani 1 1 d . . . . .
H37A H 0.3938 0.6371 0.3490 0.050 Uiso 1 1 calc R . . . .
H37B H 0.3550 0.6571 0.4384 0.050 Uiso 1 1 calc R . . . .
C38 C 0.20504(19) 0.56157(17) 0.41097(11) 0.0412(4) Uani 1 1 d . . . . .
H38A H 0.2121 0.5600 0.4714 0.049 Uiso 1 1 calc R . . . .
H38B H 0.2639 0.5069 0.3986 0.049 Uiso 1 1 calc R . . . .
C39 C 0.08784(18) 0.54071(16) 0.39195(11) 0.0384(4) Uani 1 1 d . . . . .
H39A H 0.0672 0.4817 0.4359 0.046 Uiso 1 1 calc R . . . .
H39B H 0.0306 0.6024 0.3921 0.046 Uiso 1 1 calc R . . . .
C40 C -0.02707(16) 0.50574(14) 0.28801(11) 0.0327(4) Uani 1 1 d . . . . .
H40A H -0.0726 0.4862 0.3391 0.039 Uiso 1 1 calc R . . . .
H40B H -0.0217 0.4489 0.2587 0.039 Uiso 1 1 calc R . . . .
C41 C -0.08822(15) 0.60402(14) 0.23111(10) 0.0290(3) Uani 1 1 d . . . . .
H41A H -0.1709 0.5992 0.2255 0.035 Uiso 1 1 calc R . . . .
H41B H -0.0808 0.6645 0.2544 0.035 Uiso 1 1 calc R . . . .
O3A O -0.0440(8) -0.1924(7) 0.3565(5) 0.0349(14) Uani 0.59(4) 1 d D U . A 1
O4A O -0.0825(6) -0.2953(6) 0.4731(5) 0.0359(14) Uani 0.59(4) 1 d D U . A 1
O5A O 0.0723(9) -0.2615(9) 0.7342(6) 0.0399(14) Uani 0.59(4) 1 d D U . A 1
O6A O 0.2006(9) -0.1586(6) 0.7301(5) 0.0375(15) Uani 0.59(4) 1 d D U . A 1
N5A N -0.0340(10) -0.2238(9) 0.4333(5) 0.0307(14) Uani 0.59(4) 1 d D U . A 1
N6A N 0.1302(8) -0.1963(8) 0.6965(4) 0.0314(13) Uani 0.59(4) 1 d D U . A 1
O3B O -0.061(2) -0.1850(15) 0.3661(11) 0.070(4) Uani 0.41(4) 1 d D U . A 2
O4B O -0.0906(13) -0.2848(12) 0.4892(13) 0.067(4) Uani 0.41(4) 1 d D U . A 2
O5B O 0.092(2) -0.2431(15) 0.7391(10) 0.062(3) Uani 0.41(4) 1 d D U . A 2
O6B O 0.240(2) -0.1587(11) 0.7258(8) 0.059(3) Uani 0.41(4) 1 d D U . A 2
N5B N -0.0483(19) -0.2149(16) 0.4424(11) 0.052(4) Uani 0.41(4) 1 d D U . A 2
N6B N 0.158(2) -0.1884(13) 0.6971(7) 0.049(3) Uani 0.41(4) 1 d D U . A 2
P1A P 0.63601(7) 0.44026(8) 0.33792(5) 0.03297(19) Uani 0.888(3) 1 d . U . B 1
F1A F 0.5819(2) 0.53891(19) 0.26732(15) 0.0684(7) Uani 0.888(3) 1 d . U . B 1
F2A F 0.53372(18) 0.45886(16) 0.39886(13) 0.0724(7) Uani 0.888(3) 1 d . U . B 1
F3A F 0.69202(18) 0.34126(13) 0.40822(10) 0.0566(5) Uani 0.888(3) 1 d . U . B 1
F4A F 0.74028(13) 0.41948(14) 0.27810(10) 0.0504(4) Uani 0.888(3) 1 d . U . B 1
F5A F 0.70771(16) 0.51202(13) 0.37581(10) 0.0533(5) Uani 0.888(3) 1 d . U . B 1
F6A F 0.56614(18) 0.36878(19) 0.29829(13) 0.0578(5) Uani 0.888(3) 1 d . U . B 1
P1B P 0.6106(6) 0.4091(6) 0.3521(5) 0.0426(18) Uani 0.112(3) 1 d . U . B -1
F1B F 0.5825(10) 0.5047(9) 0.2740(6) 0.047(4) Uani 0.112(3) 1 d G U . B -1
F2B F 0.4797(9) 0.4190(10) 0.3754(7) 0.074(4) Uani 0.112(3) 1 d G U . B -1
F3B F 0.6387(10) 0.3136(8) 0.4301(7) 0.066(4) Uani 0.112(3) 1 d G U . B -1
F4B F 0.7415(8) 0.3992(9) 0.3288(9) 0.081(4) Uani 0.112(3) 1 d G U . B -1
F5B F 0.6316(12) 0.4849(8) 0.4087(7) 0.075(4) Uani 0.112(3) 1 d G U . B -1
F6B F 0.5896(10) 0.3333(9) 0.2955(7) 0.063(5) Uani 0.112(3) 1 d G U . B -1
O16 O 0.5280(7) 0.1171(7) 0.4336(6) 0.139(3) Uani 0.4438(17) 1 d . U . B 1
H16 H 0.5283 0.0532 0.4536 0.209 Uiso 0.4438(17) 1 calc GR . . B 1
C45 C 0.5879(4) 0.1553(4) 0.4853(3) 0.0405(10) Uani 0.4438(17) 1 d . U . B 1
H45A H 0.6533 0.1837 0.4555 0.061 Uiso 0.4438(17) 1 calc GR . . B 1
H45B H 0.6161 0.0996 0.5344 0.061 Uiso 0.4438(17) 1 calc GR . . B 1
H45C H 0.5381 0.2103 0.5037 0.061 Uiso 0.4438(17) 1 calc GR . . B 1
O15 O 0.30186(18) 0.12021(13) 0.56659(11) 0.0455(5) Uani 0.838(3) 1 d . U . C 2
C42 C 0.3245(2) 0.20013(18) 0.58217(14) 0.0383(5) Uani 0.838(3) 1 d . U . C 2
C43 C 0.3529(3) 0.2903(2) 0.51489(18) 0.0597(8) Uani 0.838(3) 1 d . U . C 2
H43A H 0.4027 0.2645 0.4739 0.090 Uiso 0.838(3) 1 calc GR . . C 2
H43B H 0.3927 0.3351 0.5403 0.090 Uiso 0.838(3) 1 calc GR . . C 2
H43C H 0.2818 0.3300 0.4865 0.090 Uiso 0.838(3) 1 calc GR . . C 2
C44 C 0.3228(2) 0.2146(2) 0.66984(15) 0.0434(6) Uani 0.838(3) 1 d . U . C 2
H44A H 0.2514 0.2584 0.6777 0.065 Uiso 0.838(3) 1 calc GR . . C 2
H44B H 0.3888 0.2480 0.6792 0.065 Uiso 0.838(3) 1 calc GR . . C 2
H44C H 0.3272 0.1468 0.7100 0.065 Uiso 0.838(3) 1 calc GR . . C 2
O17 O 0.3900(11) 0.1156(10) 0.5133(9) 0.067(3) Uiso 0.162(3) 1 d . U . C 3
H17A H 0.4573 0.1268 0.4937 0.101 Uiso 0.162(3) 1 d G . . C 3
H17B H 0.3600 0.1668 0.5343 0.101 Uiso 0.162(3) 1 d G . . C 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 1.8589(13) 2_575 ?
Ni1 N1 1.8588(13) . ?
Ni1 N2 1.8586(12) . ?
Ni1 N2 1.8586(12) 2_575 ?
O1 C10 1.4549(17) . ?
O1 C11 1.341(2) . ?
O2 C11 1.207(2) . ?
O7 C23 1.3700(19) . ?
O7 C24 1.4302(18) . ?
O8 C25 1.4303(18) . ?
O8 C26 1.4340(17) . ?
O9 C27 1.4263(18) . ?
O9 C28 1.4263(18) . ?
O10 C29 1.4379(19) . ?
O10 C30 1.381(2) . ?
O11 C35 1.366(2) . ?
O11 C36 1.438(2) . ?
O12 C37 1.428(2) . ?
O12 C38 1.433(2) . ?
O13 C39 1.419(2) . ?
O13 C40 1.427(2) . ?
O14 C18 1.3705(19) . ?
O14 C41 1.4361(18) . ?
N1 C1 1.4734(17) . ?
N1 C2 1.2958(19) . ?
N2 C4 1.300(2) . ?
N2 C5 1.4774(18) . ?
N3 H3 0.8800 . ?
N3 C6 1.306(2) . ?
N3 C7 1.4614(18) . ?
N4 H4 0.8800 . ?
N4 C11 1.375(2) . ?
N4 C12 1.395(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C5 1.516(2) 2_575 ?
C2 H2 0.9500 . ?
C2 C3 1.4238(19) . ?
C3 C4 1.424(2) . ?
C3 C6 1.406(2) . ?
C4 H4A 0.9500 . ?
C5 C1 1.516(2) 2_575 ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.526(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.530(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.509(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C12 C13 1.388(3) . ?
C12 C17 1.402(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(2) . ?
C14 C15 1.378(3) . ?
C14 N5A 1.497(7) . ?
C14 N5B 1.446(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.374(3) . ?
C16 C17 1.381(3) . ?
C16 N6A 1.466(7) . ?
C16 N6B 1.521(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(2) . ?
C18 C23 1.413(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.399(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.379(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.400(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.393(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.509(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.502(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.507(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.387(2) . ?
C30 C35 1.408(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.390(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.376(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.397(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.495(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.495(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.508(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
O3A N5A 1.229(7) . ?
O4A N5A 1.233(7) . ?
O5A N6A 1.229(7) . ?
O6A N6A 1.227(6) . ?
O3B N5B 1.220(11) . ?
O4B N5B 1.222(11) . ?
O5B N6B 1.233(10) . ?
O6B N6B 1.231(10) . ?
P1A F1A 1.591(2) . ?
P1A F2A 1.5853(17) . ?
P1A F3A 1.5978(16) . ?
P1A F4A 1.5965(15) . ?
P1A F5A 1.5979(16) . ?
P1A F6A 1.5976(19) . ?
P1A P1B 0.553(9) . ?
P1A F1B 1.289(10) . ?
P1A F2B 1.968(11) . ?
P1A F4B 1.306(10) . ?
P1A F5B 1.425(9) . ?
P1A F6B 1.885(10) . ?
F1A P1B 1.937(8) . ?
F2A P1B 1.382(7) . ?
F2A F2B 1.019(13) . ?
F2A F5B 1.271(13) . ?
F3A P1B 1.399(7) . ?
F3A F3B 0.810(12) . ?
F3A F4B 1.504(13) . ?
F4A P1B 1.937(8) . ?
F4A F4B 0.809(14) . ?
F5A P1B 2.020(8) . ?
F5A F5B 1.101(16) . ?
F6A P1B 1.290(7) . ?
F6A F6B 0.527(11) . ?
P1B F1B 1.578(7) . ?
P1B F2B 1.576(7) . ?
P1B F3B 1.576(7) . ?
P1B F4B 1.577(7) . ?
P1B F5B 1.577(7) . ?
P1B F6B 1.577(7) . ?
O16 H16 0.8400 . ?
O16 C45 1.343(7) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
O15 C42 1.225(3) . ?
C42 C43 1.501(4) . ?
C42 C44 1.495(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O17 H17A 0.8691 . ?
O17 H17B 0.8705 . ?

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 180.0 . 2_575 ?
N2 Ni1 N1 86.12(5) . 2_575 ?
N2 Ni1 N1 86.12(5) 2_575 . ?
N2 Ni1 N1 93.88(5) 2_575 2_575 ?
N2 Ni1 N1 93.88(5) . . ?
N2 Ni1 N2 180.0 2_575 . ?
C11 O1 C10 115.23(13) . . ?
C23 O7 C24 116.82(12) . . ?
C25 O8 C26 113.07(11) . . ?
C28 O9 C27 111.71(12) . . ?
C30 O10 C29 115.84(12) . . ?
C35 O11 C36 115.63(14) . . ?
C37 O12 C38 109.83(15) . . ?
C39 O13 C40 111.95(14) . . ?
C18 O14 C41 117.04(13) . . ?
C1 N1 Ni1 113.10(10) . . ?
C2 N1 Ni1 127.43(10) . . ?
C2 N1 C1 119.46(13) . . ?
C4 N2 Ni1 126.74(10) . . ?
C4 N2 C5 119.64(12) . . ?
C5 N2 Ni1 113.59(9) . . ?
C6 N3 H3 118.8 . . ?
C6 N3 C7 122.42(13) . . ?
C7 N3 H3 118.8 . . ?
C11 N4 H4 117.2 . . ?
C11 N4 C12 125.55(15) . . ?
C12 N4 H4 117.2 . . ?
N1 C1 H1A 110.4 . . ?
N1 C1 H1B 110.4 . . ?
N1 C1 C5 106.67(12) . 2_575 ?
H1A C1 H1B 108.6 . . ?
C5 C1 H1A 110.4 2_575 . ?
C5 C1 H1B 110.4 2_575 . ?
N1 C2 H2 118.1 . . ?
N1 C2 C3 123.77(14) . . ?
C3 C2 H2 118.1 . . ?
C2 C3 C4 121.58(13) . . ?
C6 C3 C2 122.24(14) . . ?
C6 C3 C4 116.16(13) . . ?
N2 C4 C3 124.35(13) . . ?
N2 C4 H4A 117.8 . . ?
C3 C4 H4A 117.8 . . ?
N2 C5 C1 106.05(12) . 2_575 ?
N2 C5 H5A 110.5 . . ?
N2 C5 H5B 110.5 . . ?
C1 C5 H5A 110.5 2_575 . ?
C1 C5 H5B 110.5 2_575 . ?
H5A C5 H5B 108.7 . . ?
N3 C6 C3 127.08(14) . . ?
N3 C6 H6 116.5 . . ?
C3 C6 H6 116.5 . . ?
N3 C7 H7A 109.2 . . ?
N3 C7 H7B 109.2 . . ?
N3 C7 C8 112.23(12) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C7 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
C7 C8 C9 109.61(12) . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
C8 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 C8 111.68(13) . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
O1 C10 C9 106.11(12) . . ?
O1 C10 H10A 110.5 . . ?
O1 C10 H10B 110.5 . . ?
C9 C10 H10A 110.5 . . ?
C9 C10 H10B 110.5 . . ?
H10A C10 H10B 108.7 . . ?
O1 C11 N4 108.17(14) . . ?
O2 C11 O1 125.08(15) . . ?
O2 C11 N4 126.74(16) . . ?
N4 C12 C17 117.24(17) . . ?
C13 C12 N4 123.46(15) . . ?
C13 C12 C17 119.29(16) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 C12 118.39(16) . . ?
C14 C13 H13 120.8 . . ?
C13 C14 N5A 116.5(3) . . ?
C13 C14 N5B 120.1(6) . . ?
C15 C14 C13 124.38(19) . . ?
C15 C14 N5A 119.1(4) . . ?
C15 C14 N5B 115.2(7) . . ?
C14 C15 H15 122.4 . . ?
C16 C15 C14 115.22(17) . . ?
C16 C15 H15 122.4 . . ?
C15 C16 C17 123.82(17) . . ?
C15 C16 N6A 113.9(4) . . ?
C15 C16 N6B 125.9(9) . . ?
C17 C16 N6A 122.2(4) . . ?
C17 C16 N6B 110.2(10) . . ?
C12 C17 H17 120.6 . . ?
C16 C17 C12 118.89(19) . . ?
C16 C17 H17 120.6 . . ?
O14 C18 C19 125.42(15) . . ?
O14 C18 C23 114.71(14) . . ?
C19 C18 C23 119.88(15) . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.11(16) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.25(16) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.25(16) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 119.95(16) . . ?
C23 C22 H22 120.0 . . ?
O7 C23 C18 115.44(14) . . ?
O7 C23 C22 125.02(15) . . ?
C22 C23 C18 119.54(15) . . ?
O7 C24 H24A 110.1 . . ?
O7 C24 H24B 110.1 . . ?
O7 C24 C25 107.96(12) . . ?
H24A C24 H24B 108.4 . . ?
C25 C24 H24A 110.1 . . ?
C25 C24 H24B 110.1 . . ?
O8 C25 C24 113.04(13) . . ?
O8 C25 H25A 109.0 . . ?
O8 C25 H25B 109.0 . . ?
C24 C25 H25A 109.0 . . ?
C24 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
O8 C26 H26A 110.1 . . ?
O8 C26 H26B 110.1 . . ?
O8 C26 C27 108.14(12) . . ?
H26A C26 H26B 108.4 . . ?
C27 C26 H26A 110.1 . . ?
C27 C26 H26B 110.1 . . ?
O9 C27 C26 108.39(12) . . ?
O9 C27 H27A 110.0 . . ?
O9 C27 H27B 110.0 . . ?
C26 C27 H27A 110.0 . . ?
C26 C27 H27B 110.0 . . ?
H27A C27 H27B 108.4 . . ?
O9 C28 H28A 109.7 . . ?
O9 C28 H28B 109.7 . . ?
O9 C28 C29 110.04(13) . . ?
H28A C28 H28B 108.2 . . ?
C29 C28 H28A 109.7 . . ?
C29 C28 H28B 109.7 . . ?
O10 C29 C28 109.24(13) . . ?
O10 C29 H29A 109.8 . . ?
O10 C29 H29B 109.8 . . ?
C28 C29 H29A 109.8 . . ?
C28 C29 H29B 109.8 . . ?
H29A C29 H29B 108.3 . . ?
O10 C30 C31 117.95(16) . . ?
O10 C30 C35 122.43(15) . . ?
C31 C30 C35 119.59(16) . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.23(18) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 120.4 . . ?
C33 C32 C31 119.30(19) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.50(19) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 120.75(19) . . ?
C35 C34 H34 119.6 . . ?
O11 C35 C30 117.07(15) . . ?
O11 C35 C34 124.30(17) . . ?
C34 C35 C30 118.61(17) . . ?
O11 C36 H36A 109.5 . . ?
O11 C36 H36B 109.5 . . ?
O11 C36 C37 110.66(15) . . ?
H36A C36 H36B 108.1 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
O12 C37 C36 110.93(17) . . ?
O12 C37 H37A 109.5 . . ?
O12 C37 H37B 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 108.0 . . ?
O12 C38 H38A 109.7 . . ?
O12 C38 H38B 109.7 . . ?
O12 C38 C39 109.97(16) . . ?
H38A C38 H38B 108.2 . . ?
C39 C38 H38A 109.7 . . ?
C39 C38 H38B 109.7 . . ?
O13 C39 C38 110.00(16) . . ?
O13 C39 H39A 109.7 . . ?
O13 C39 H39B 109.7 . . ?
C38 C39 H39A 109.7 . . ?
C38 C39 H39B 109.7 . . ?
H39A C39 H39B 108.2 . . ?
O13 C40 H40A 109.2 . . ?
O13 C40 H40B 109.2 . . ?
O13 C40 C41 112.15(14) . . ?
H40A C40 H40B 107.9 . . ?
C41 C40 H40A 109.2 . . ?
C41 C40 H40B 109.2 . . ?
O14 C41 C40 106.86(14) . . ?
O14 C41 H41A 110.4 . . ?
O14 C41 H41B 110.4 . . ?
C40 C41 H41A 110.4 . . ?
C40 C41 H41B 110.4 . . ?
H41A C41 H41B 108.6 . . ?
O3A N5A C14 119.0(7) . . ?
O3A N5A O4A 122.4(8) . . ?
O4A N5A C14 118.5(6) . . ?
O5A N6A C16 121.1(6) . . ?
O6A N6A C16 114.3(6) . . ?
O6A N6A O5A 124.6(6) . . ?
O3B N5B C14 116.4(13) . . ?
O3B N5B O4B 127.6(15) . . ?
O4B N5B C14 115.7(12) . . ?
O5B N6B C16 110.4(12) . . ?
O6B N6B C16 124.4(13) . . ?
O6B N6B O5B 125.2(11) . . ?
F1A P1A F3A 179.21(13) . . ?
F1A P1A F4A 90.03(12) . . ?
F1A P1A F5A 89.87(12) . . ?
F1A P1A F6A 89.73(12) . . ?
F1A P1A F2B 89.0(4) . . ?
F1A P1A F6B 100.2(4) . . ?
F2A P1A F1A 91.19(12) . . ?
F2A P1A F3A 89.55(10) . . ?
F2A P1A F4A 178.77(12) . . ?
F2A P1A F5A 90.39(12) . . ?
F2A P1A F6A 90.82(13) . . ?
F2A P1A F2B 31.0(4) . . ?
F2A P1A F6B 100.7(4) . . ?
F3A P1A F5A 89.86(10) . . ?
F3A P1A F2B 91.8(3) . . ?
F3A P1A F6B 79.9(4) . . ?
F4A P1A F3A 89.22(10) . . ?
F4A P1A F5A 89.56(9) . . ?
F4A P1A F6A 89.23(10) . . ?
F4A P1A F2B 149.1(4) . . ?
F4A P1A F6B 79.1(4) . . ?
F5A P1A F2B 121.3(4) . . ?
F5A P1A F6B 164.8(4) . . ?
F6A P1A F3A 90.53(11) . . ?
F6A P1A F5A 178.73(11) . . ?
F6A P1A F2B 59.9(4) . . ?
F6A P1A F6B 14.6(4) . . ?
P1B P1A F1A 121.4(7) . . ?
P1B P1A F2A 58.7(6) . . ?
P1B P1A F3A 59.3(7) . . ?
P1B P1A F4A 120.6(7) . . ?
P1B P1A F5A 133.7(7) . . ?
P1B P1A F6A 47.5(7) . . ?
P1B P1A F1B 111.4(9) . . ?
P1B P1A F2B 38.8(6) . . ?
P1B P1A F4B 109.2(9) . . ?
P1B P1A F5B 95.4(10) . . ?
P1B P1A F6B 48.8(6) . . ?
F1B P1A F1A 13.1(6) . . ?
F1B P1A F2A 92.6(5) . . ?
F1B P1A F3A 167.1(5) . . ?
F1B P1A F4A 88.6(5) . . ?
F1B P1A F5A 102.8(5) . . ?
F1B P1A F6A 76.7(5) . . ?
F1B P1A F2B 83.6(4) . . ?
F1B P1A F4B 118.5(7) . . ?
F1B P1A F5B 110.4(5) . . ?
F1B P1A F6B 87.2(4) . . ?
F4B P1A F1A 117.8(6) . . ?
F4B P1A F2A 148.5(6) . . ?
F4B P1A F3A 61.4(6) . . ?
F4B P1A F4A 30.3(6) . . ?
F4B P1A F5A 78.5(5) . . ?
F4B P1A F6A 100.6(6) . . ?
F4B P1A F2B 148.0(6) . . ?
F4B P1A F5B 109.4(5) . . ?
F4B P1A F6B 86.7(4) . . ?
F5B P1A F1A 99.8(5) . . ?
F5B P1A F2A 49.6(6) . . ?
F5B P1A F3A 80.5(4) . . ?
F5B P1A F4A 130.1(6) . . ?
F5B P1A F5A 42.2(6) . . ?
F5B P1A F6A 139.0(6) . . ?
F5B P1A F2B 80.4(4) . . ?
F5B P1A F6B 144.3(6) . . ?
F6B P1A F2B 70.7(3) . . ?
P1A F1A P1B 14.1(2) . . ?
P1B F2A P1A 20.0(3) . . ?
F2B F2A P1A 95.7(6) . . ?
F2B F2A P1B 80.5(6) . . ?
F2B F2A F5B 153.3(9) . . ?
F5B F2A P1A 58.6(5) . . ?
F5B F2A P1B 72.8(6) . . ?
P1B F3A P1A 19.9(3) . . ?
P1B F3A F4B 65.7(5) . . ?
F3B F3A P1A 105.9(7) . . ?
F3B F3A P1B 86.7(7) . . ?
F3B F3A F4B 147.3(10) . . ?
F4B F3A P1A 49.7(4) . . ?
P1A F4A P1B 14.2(2) . . ?
F4B F4A P1A 54.5(7) . . ?
F4B F4A P1B 52.2(6) . . ?
P1A F5A P1B 11.4(2) . . ?
F5B F5A P1A 60.5(5) . . ?
F5B F5A P1B 50.9(4) . . ?
P1B F6A P1A 18.4(4) . . ?
F6B F6A P1A 115.4(13) . . ?
F6B F6A P1B 113.6(14) . . ?
P1A P1B F1A 44.5(6) . . ?
P1A P1B F2A 101.3(7) . . ?
P1A P1B F3A 100.8(8) . . ?
P1A P1B F4A 45.2(6) . . ?
P1A P1B F6A 114.1(10) . . ?
P1A P1B F1B 49.5(8) . . ?
P1A P1B F2B 128.5(7) . . ?
P1A P1B F3B 130.4(8) . . ?
P1A P1B F4B 51.4(7) . . ?
P1A P1B F5B 64.1(8) . . ?
P1A P1B F6B 115.8(8) . . ?
F2A P1B F1A 84.5(3) . . ?
F2A P1B F3A 107.5(5) . . ?
F2A P1B F4A 146.5(6) . . ?
F2A P1B F1B 89.5(4) . . ?
F2A P1B F2B 39.6(5) . . ?
F2A P1B F3B 90.5(4) . . ?
F2A P1B F4B 140.3(5) . . ?
F2A P1B F5B 50.4(5) . . ?
F2A P1B F6B 129.7(5) . . ?
F3A P1B F1A 145.4(6) . . ?
F3A P1B F4A 82.8(3) . . ?
F3A P1B F1B 149.1(5) . . ?
F3A P1B F2B 119.7(5) . . ?
F3A P1B F3B 30.9(5) . . ?
F3A P1B F4B 60.4(5) . . ?
F3A P1B F5B 82.1(4) . . ?
F3A P1B F6B 97.9(4) . . ?
F4A P1B F1A 71.2(3) . . ?
F6A P1B F1A 85.9(4) . . ?
F6A P1B F2A 116.1(5) . . ?
F6A P1B F3A 115.1(5) . . ?
F6A P1B F4A 85.6(4) . . ?
F6A P1B F1B 77.5(5) . . ?
F6A P1B F2B 77.6(5) . . ?
F6A P1B F3B 102.6(5) . . ?
F6A P1B F4B 102.5(5) . . ?
F6A P1B F5B 162.2(5) . . ?
F6A P1B F6B 17.8(5) . . ?
F1B P1B F1A 8.5(4) . . ?
F1B P1B F4A 69.6(4) . . ?
F2B P1B F1A 90.6(4) . . ?
F2B P1B F4A 156.1(5) . . ?
F2B P1B F1B 90.0 . . ?
F2B P1B F4B 179.96(7) . . ?
F2B P1B F5B 90.0 . . ?
F2B P1B F6B 90.0 . . ?
F3B P1B F1A 171.4(4) . . ?
F3B P1B F4A 110.4(4) . . ?
F3B P1B F1B 180.0 . . ?
F3B P1B F2B 90.0 . . ?
F3B P1B F4B 90.0 . . ?
F3B P1B F5B 90.0 . . ?
F3B P1B F6B 90.0 . . ?
F4B P1B F1A 89.4(4) . . ?
F4B P1B F4A 23.9(5) . . ?
F4B P1B F1B 90.0 . . ?
F4B P1B F5B 90.0 . . ?
F4B P1B F6B 90.0 . . ?
F5B P1B F1A 81.5(4) . . ?
F5B P1B F4A 102.0(5) . . ?
F5B P1B F1B 90.0 . . ?
F5B P1B F6B 180.0 . . ?
F6B P1B F1A 98.5(4) . . ?
F6B P1B F4A 78.0(5) . . ?
F6B P1B F1B 90.0 . . ?
P1A F1B P1B 19.0(4) . . ?
F2A F2B P1A 53.3(5) . . ?
F2A F2B P1B 59.8(5) . . ?
P1B F2B P1A 12.7(2) . . ?
F3A F3B P1A 50.9(6) . . ?
F3A F3B P1B 62.4(6) . . ?
P1B F3B P1A 12.3(2) . . ?
P1A F4B F3A 68.9(5) . . ?
P1A F4B P1B 19.3(4) . . ?
F3A F4B P1B 53.9(3) . . ?
F4A F4B P1A 95.1(9) . . ?
F4A F4B F3A 150.5(11) . . ?
F4A F4B P1B 103.9(8) . . ?
P1A F5B P1B 20.4(4) . . ?
F2A F5B P1A 71.8(4) . . ?
F2A F5B P1B 56.8(4) . . ?
F5A F5B P1A 77.3(8) . . ?
F5A F5B F2A 144.3(9) . . ?
F5A F5B P1B 96.3(7) . . ?
F6A F6B P1A 50.0(11) . . ?
F6A F6B P1B 48.5(11) . . ?
P1B F6B P1A 15.3(3) . . ?
C45 O16 H16 109.5 . . ?
O16 C45 H45A 109.5 . . ?
O16 C45 H45B 109.5 . . ?
O16 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O15 C42 C43 122.5(2) . . ?
O15 C42 C44 121.7(2) . . ?
C44 C42 C43 115.8(2) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
H17A O17 H17B 109.4 . . ?

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 C1 C5 -33.21(14) . . . 2_575 ?
Ni1 N1 C2 C3 -5.6(2) . . . . ?
Ni1 N2 C4 C3 4.8(2) . . . . ?
Ni1 N2 C5 C1 31.76(14) . . . 2_575 ?
O7 C24 C25 O8 -71.69(16) . . . . ?
O8 C26 C27 O9 -58.66(15) . . . . ?
O9 C28 C29 O10 -66.63(16) . . . . ?
O10 C30 C31 C32 177.46(17) . . . . ?
O10 C30 C35 O11 5.2(2) . . . . ?
O10 C30 C35 C34 -176.42(17) . . . . ?
O11 C36 C37 O12 -81.20(19) . . . . ?
O12 C38 C39 O13 73.8(2) . . . . ?
O13 C40 C41 O14 72.44(17) . . . . ?
O14 C18 C19 C20 -178.73(14) . . . . ?
O14 C18 C23 O7 -2.79(19) . . . . ?
O14 C18 C23 C22 177.59(13) . . . . ?
N1 Ni1 N2 C4 -13.36(13) . . . . ?
N1 Ni1 N2 C4 166.64(13) 2_575 . . . ?
N1 Ni1 N2 C5 168.52(10) . . . . ?
N1 Ni1 N2 C5 -11.48(10) 2_575 . . . ?
N1 C2 C3 C4 -8.1(2) . . . . ?
N1 C2 C3 C6 173.67(14) . . . . ?
N2 Ni1 N1 C1 -166.91(10) . . . . ?
N2 Ni1 N1 C1 13.08(10) 2_575 . . . ?
N2 Ni1 N1 C2 13.82(13) . . . . ?
N2 Ni1 N1 C2 -166.18(13) 2_575 . . . ?
N3 C7 C8 C9 -164.63(13) . . . . ?
N4 C12 C13 C14 -179.54(17) . . . . ?
N4 C12 C17 C16 179.30(17) . . . . ?
C1 N1 C2 C3 175.19(13) . . . . ?
C2 N1 C1 C5 146.12(13) . . . 2_575 ?
C2 C3 C4 N2 8.5(2) . . . . ?
C2 C3 C6 N3 -7.8(2) . . . . ?
C4 N2 C5 C1 -146.51(13) . . . 2_575 ?
C4 C3 C6 N3 173.92(14) . . . . ?
C5 N2 C4 C3 -177.14(13) . . . . ?
C6 N3 C7 C8 108.00(16) . . . . ?
C6 C3 C4 N2 -173.19(14) . . . . ?
C7 N3 C6 C3 178.64(14) . . . . ?
C7 C8 C9 C10 176.31(14) . . . . ?
C8 C9 C10 O1 -168.12(13) . . . . ?
C10 O1 C11 O2 4.9(3) . . . . ?
C10 O1 C11 N4 -174.93(14) . . . . ?
C11 O1 C10 C9 173.38(14) . . . . ?
C11 N4 C12 C13 9.3(3) . . . . ?
C11 N4 C12 C17 -170.66(17) . . . . ?
C12 N4 C11 O1 173.98(16) . . . . ?
C12 N4 C11 O2 -5.8(3) . . . . ?
C12 C13 C14 C15 0.3(3) . . . . ?
C12 C13 C14 N5A -176.9(6) . . . . ?
C12 C13 C14 N5B 172.6(13) . . . . ?
C13 C12 C17 C16 -0.7(3) . . . . ?
C13 C14 C15 C16 -0.7(3) . . . . ?
C13 C14 N5A O3A -0.5(14) . . . . ?
C13 C14 N5A O4A -177.9(9) . . . . ?
C13 C14 N5B O3B 9(2) . . . . ?
C13 C14 N5B O4B -177.6(13) . . . . ?
C14 C15 C16 C17 0.4(3) . . . . ?
C14 C15 C16 N6A 177.7(5) . . . . ?
C14 C15 C16 N6B -174.9(10) . . . . ?
C15 C14 N5A O3A -177.8(9) . . . . ?
C15 C14 N5A O4A 4.8(14) . . . . ?
C15 C14 N5B O3B -178.3(15) . . . . ?
C15 C14 N5B O4B -5(2) . . . . ?
C15 C16 C17 C12 0.2(3) . . . . ?
C15 C16 N6A O5A -5.6(12) . . . . ?
C15 C16 N6A O6A 173.8(7) . . . . ?
C15 C16 N6B O5B -20.3(18) . . . . ?
C15 C16 N6B O6B 162.7(11) . . . . ?
C17 C12 C13 C14 0.4(3) . . . . ?
C17 C16 N6A O5A 171.7(8) . . . . ?
C17 C16 N6A O6A -8.8(10) . . . . ?
C17 C16 N6B O5B 163.8(12) . . . . ?
C17 C16 N6B O6B -13.2(16) . . . . ?
C18 O14 C41 C40 172.27(13) . . . . ?
C18 C19 C20 C21 0.5(2) . . . . ?
C19 C18 C23 O7 177.50(13) . . . . ?
C19 C18 C23 C22 -2.1(2) . . . . ?
C19 C20 C21 C22 -0.7(2) . . . . ?
C20 C21 C22 C23 -0.5(2) . . . . ?
C21 C22 C23 O7 -177.70(14) . . . . ?
C21 C22 C23 C18 1.9(2) . . . . ?
C23 O7 C24 C25 175.93(12) . . . . ?
C23 C18 C19 C20 0.9(2) . . . . ?
C24 O7 C23 C18 172.60(13) . . . . ?
C24 O7 C23 C22 -7.8(2) . . . . ?
C25 O8 C26 C27 -171.50(12) . . . . ?
C26 O8 C25 C24 -82.02(15) . . . . ?
C27 O9 C28 C29 -172.26(12) . . . . ?
C28 O9 C27 C26 175.05(12) . . . . ?
C29 O10 C30 C31 116.04(17) . . . . ?
C29 O10 C30 C35 -65.9(2) . . . . ?
C30 O10 C29 C28 -149.07(14) . . . . ?
C30 C31 C32 C33 -0.3(3) . . . . ?
C31 C30 C35 O11 -176.79(16) . . . . ?
C31 C30 C35 C34 1.6(3) . . . . ?
C31 C32 C33 C34 0.3(3) . . . . ?
C32 C33 C34 C35 0.7(3) . . . . ?
C33 C34 C35 O11 176.64(19) . . . . ?
C33 C34 C35 C30 -1.6(3) . . . . ?
C35 O11 C36 C37 -160.59(15) . . . . ?
C35 C30 C31 C32 -0.7(3) . . . . ?
C36 O11 C35 C30 167.21(16) . . . . ?
C36 O11 C35 C34 -11.1(3) . . . . ?
C37 O12 C38 C39 -177.91(16) . . . . ?
C38 O12 C37 C36 -164.09(15) . . . . ?
C39 O13 C40 C41 96.65(17) . . . . ?
C40 O13 C39 C38 -174.81(15) . . . . ?
C41 O14 C18 C19 7.2(2) . . . . ?
C41 O14 C18 C23 -172.46(13) . . . . ?
N5A C14 C15 C16 176.4(7) . . . . ?
N6A C16 C17 C12 -176.8(5) . . . . ?
N5B C14 C15 C16 -173.4(12) . . . . ?
N6B C16 C17 C12 176.2(8) . . . . ?
P1A F2A P1B F1A -41.5(6) . . . . ?
P1A F2A P1B F3A 105.3(9) . . . . ?
P1A F2A P1B F4A 1.51(18) . . . . ?
P1A F2A P1B F6A -124.2(12) . . . . ?
P1A F2A P1B F1B -48.4(8) . . . . ?
P1A F2A P1B F2B -139.0(8) . . . . ?
P1A F2A P1B F3B 131.5(8) . . . . ?
P1A F2A P1B F4B 40.9(8) . . . . ?
P1A F2A P1B F5B 42.0(10) . . . . ?
P1A F2A P1B F6B -138.0(10) . . . . ?
P1A F2A F2B P1B 13.0(3) . . . . ?
P1A F2A F5B F5A 31.0(13) . . . . ?
P1A F2A F5B P1B -15.5(4) . . . . ?
P1A F3A P1B F1A 0.63(17) . . . . ?
P1A F3A P1B F2A -105.6(9) . . . . ?
P1A F3A P1B F4A 41.6(7) . . . . ?
P1A F3A P1B F6A 123.3(12) . . . . ?
P1A F3A P1B F1B 14.9(7) . . . . ?
P1A F3A P1B F2B -147.0(10) . . . . ?
P1A F3A P1B F3B -165.1(7) . . . . ?
P1A F3A P1B F4B 32.9(10) . . . . ?
P1A F3A P1B F5B -61.6(9) . . . . ?
P1A F3A P1B F6B 118.4(9) . . . . ?
P1A F3A F3B P1B 5.2(3) . . . . ?
P1A F3A F4B F4A -61(2) . . . . ?
P1A F3A F4B P1B -14.0(4) . . . . ?
P1A F4A F4B F3A 55.0(18) . . . . ?
P1A F4A F4B P1B 17.5(3) . . . . ?
P1A F5A F5B F2A -30.1(12) . . . . ?
P1A F5A F5B P1B 7.6(2) . . . . ?
P1A F6A P1B F1A 35.4(7) . . . . ?
P1A F6A P1B F2A 117.2(11) . . . . ?
P1A F6A P1B F3A -116.0(11) . . . . ?
P1A F6A P1B F4A -36.0(7) . . . . ?
P1A F6A P1B F1B 34.1(9) . . . . ?
P1A F6A P1B F2B 126.9(9) . . . . ?
P1A F6A P1B F3B -145.9(9) . . . . ?
P1A F6A P1B F4B -53.1(9) . . . . ?
P1A F6A P1B F5B 80.2(19) . . . . ?
P1A F6A P1B F6B -99.7(19) . . . . ?
P1A F6A F6B P1B 20.2(5) . . . . ?
P1A P1B F2B F2A -55.3(10) . . . . ?
P1A P1B F3B F3A -19.4(10) . . . . ?
P1A P1B F4B F3A 137.0(13) . . . . ?
P1A P1B F4B F4A -64.8(11) . . . . ?
P1A P1B F5B F2A 133.2(10) . . . . ?
P1A P1B F5B F5A -21.6(6) . . . . ?
P1A P1B F6B F6A -88.7(19) . . . . ?
F1A P1A F2A P1B 126.6(8) . . . . ?
F1A P1A F2A F2B 86.1(7) . . . . ?
F1A P1A F2A F5B -101.8(6) . . . . ?
F1A P1A F4A P1B -127.2(8) . . . . ?
F1A P1A F4A F4B 157.4(10) . . . . ?
F1A P1A F5A P1B 135.8(9) . . . . ?
F1A P1A F5A F5B 104.8(6) . . . . ?
F1A P1A F6A P1B -135.3(8) . . . . ?
F1A P1A F6A F6B 135.9(17) . . . . ?
F1A P1A P1B F2A -70.0(7) . . . . ?
F1A P1A P1B F3A 179.49(14) . . . . ?
F1A P1A P1B F4A 111.2(7) . . . . ?
F1A P1A P1B F6A 55.5(8) . . . . ?
F1A P1A P1B F1B 9.5(5) . . . . ?
F1A P1A P1B F2B -37.7(11) . . . . ?
F1A P1A P1B F3B -170.5(5) . . . . ?
F1A P1A P1B F4B 142.3(11) . . . . ?
F1A P1A P1B F5B -104.9(7) . . . . ?
F1A P1A P1B F6B 75.1(7) . . . . ?
F1A P1A F1B P1B -141(2) . . . . ?
F1A P1A F4B F3A 179.89(14) . . . . ?
F1A P1A F4B F4A -25.8(12) . . . . ?
F1A P1A F4B P1B -143.9(11) . . . . ?
F1A P1A F5B F2A 83.2(4) . . . . ?
F1A P1A F5B F5A -78.9(5) . . . . ?
F1A P1A F5B P1B 123.2(7) . . . . ?
F1A P1A F6B F6A -45.0(16) . . . . ?
F1A P1A F6B P1B -123.0(7) . . . . ?
F1A P1B F1B P1A 51(3) . . . . ?
F1A P1B F2B P1A -25.4(9) . . . . ?
F1A P1B F2B F2A -80.7(7) . . . . ?
F1A P1B F4B P1A 25.4(9) . . . . ?
F1A P1B F4B F3A 162.3(6) . . . . ?
F1A P1B F4B F4A -39.5(9) . . . . ?
F1A P1B F5B P1A -43.2(6) . . . . ?
F1A P1B F5B F2A 89.9(5) . . . . ?
F1A P1B F5B F5A -64.9(6) . . . . ?
F1A P1B F6B P1A 43.2(6) . . . . ?
F1A P1B F6B F6A -45.4(17) . . . . ?
F2A P1A F1A P1B -53.4(8) . . . . ?
F2A P1A F3A P1B 53.2(8) . . . . ?
F2A P1A F3A F3B 37.6(8) . . . . ?
F2A P1A F3A F4B -167.3(6) . . . . ?
F2A P1A F5A P1B 44.7(9) . . . . ?
F2A P1A F5A F5B 13.6(6) . . . . ?
F2A P1A F6A P1B -44.1(8) . . . . ?
F2A P1A F6A F6B -132.9(17) . . . . ?
F2A P1A P1B F1A 70.0(7) . . . . ?
F2A P1A P1B F3A -110.5(7) . . . . ?
F2A P1A P1B F4A -178.82(13) . . . . ?
F2A P1A P1B F6A 125.5(8) . . . . ?
F2A P1A P1B F1B 79.5(8) . . . . ?
F2A P1A P1B F2B 32.3(6) . . . . ?
F2A P1A P1B F3B -100.5(8) . . . . ?
F2A P1A P1B F4B -147.7(6) . . . . ?
F2A P1A P1B F5B -34.9(7) . . . . ?
F2A P1A P1B F6B 145.1(7) . . . . ?
F2A P1A F1B P1B -57.3(8) . . . . ?
F2A P1A F4B F3A 24.8(11) . . . . ?
F2A P1A F4B F4A 179.2(2) . . . . ?
F2A P1A F4B P1B 61.1(10) . . . . ?
F2A P1A F5B F5A -162.1(8) . . . . ?
F2A P1A F5B P1B 40.0(9) . . . . ?
F2A P1A F6B F6A 48.2(17) . . . . ?
F2A P1A F6B P1B -29.9(7) . . . . ?
F2A P1B F1B P1A 105.4(10) . . . . ?
F2A P1B F2B P1A 55.3(10) . . . . ?
F2A P1B F3B P1A -105.4(10) . . . . ?
F2A P1B F3B F3A -124.8(9) . . . . ?
F2A P1B F4B P1A -55.3(10) . . . . ?
F2A P1B F4B F3A 81.7(7) . . . . ?
F2A P1B F4B F4A -120.1(11) . . . . ?
F2A P1B F5B P1A -133.2(10) . . . . ?
F2A P1B F5B F5A -154.8(10) . . . . ?
F2A P1B F6B P1A 133.2(10) . . . . ?
F2A P1B F6B F6A 44.5(18) . . . . ?
F3A P1A F2A P1B -53.6(8) . . . . ?
F3A P1A F2A F2B -94.2(7) . . . . ?
F3A P1A F2A F5B 77.9(6) . . . . ?
F3A P1A F4A P1B 53.0(8) . . . . ?
F3A P1A F4A F4B -22.3(10) . . . . ?
F3A P1A F5A P1B -44.9(9) . . . . ?
F3A P1A F5A F5B -76.0(6) . . . . ?
F3A P1A F6A P1B 45.4(8) . . . . ?
F3A P1A F6A F6B -43.3(17) . . . . ?
F3A P1A P1B F1A -179.49(14) . . . . ?
F3A P1A P1B F2A 110.5(7) . . . . ?
F3A P1A P1B F4A -68.3(7) . . . . ?
F3A P1A P1B F6A -124.0(8) . . . . ?
F3A P1A P1B F1B -170.0(5) . . . . ?
F3A P1A P1B F2B 142.8(11) . . . . ?
F3A P1A P1B F3B 10.0(5) . . . . ?
F3A P1A P1B F4B -37.2(11) . . . . ?
F3A P1A P1B F5B 75.6(7) . . . . ?
F3A P1A P1B F6B -104.4(7) . . . . ?
F3A P1A F1B P1B 42.0(19) . . . . ?
F3A P1A F4B F4A 154.4(12) . . . . ?
F3A P1A F4B P1B 36.3(11) . . . . ?
F3A P1A F5B F2A -97.6(4) . . . . ?
F3A P1A F5B F5A 100.4(5) . . . . ?
F3A P1A F5B P1B -57.6(7) . . . . ?
F3A P1A F6B F6A 135.8(17) . . . . ?
F3A P1A F6B P1B 57.7(7) . . . . ?
F3A P1B F1B P1A -19.4(10) . . . . ?
F3A P1B F2B P1A 136.9(13) . . . . ?
F3A P1B F2B F2A 81.6(7) . . . . ?
F3A P1B F3B P1A 19.4(10) . . . . ?
F3A P1B F4B P1A -137.0(13) . . . . ?
F3A P1B F4B F4A 158.2(13) . . . . ?
F3A P1B F5B P1A 106.2(9) . . . . ?
F3A P1B F5B F2A -120.6(8) . . . . ?
F3A P1B F5B F5A 84.6(7) . . . . ?
F3A P1B F6B P1A -106.2(9) . . . . ?
F3A P1B F6B F6A 165(2) . . . . ?
F4A P1A F1A P1B 126.6(8) . . . . ?
F4A P1A F3A P1B -126.9(8) . . . . ?
F4A P1A F3A F3B -142.4(8) . . . . ?
F4A P1A F3A F4B 12.6(6) . . . . ?
F4A P1A F5A P1B -134.1(9) . . . . ?
F4A P1A F5A F5B -165.2(6) . . . . ?
F4A P1A F6A P1B 134.7(9) . . . . ?
F4A P1A F6A F6B 45.9(17) . . . . ?
F4A P1A P1B F1A -111.2(7) . . . . ?
F4A P1A P1B F2A 178.82(13) . . . . ?
F4A P1A P1B F3A 68.3(7) . . . . ?
F4A P1A P1B F6A -55.7(9) . . . . ?
F4A P1A P1B F1B -101.7(9) . . . . ?
F4A P1A P1B F2B -148.8(6) . . . . ?
F4A P1A P1B F3B 78.3(9) . . . . ?
F4A P1A P1B F4B 31.2(6) . . . . ?
F4A P1A P1B F5B 143.9(8) . . . . ?
F4A P1A P1B F6B -36.1(7) . . . . ?
F4A P1A F1B P1B 122.5(8) . . . . ?
F4A P1A F4B F3A -154.4(12) . . . . ?
F4A P1A F4B P1B -118.1(11) . . . . ?
F4A P1A F5B F2A -178.45(15) . . . . ?
F4A P1A F5B F5A 19.5(8) . . . . ?
F4A P1A F5B P1B -138.5(9) . . . . ?
F4A P1A F6B F6A -133.0(17) . . . . ?
F4A P1A F6B P1B 148.9(7) . . . . ?
F4A P1B F1B P1A -47.8(8) . . . . ?
F4A P1B F2B P1A -64.7(11) . . . . ?
F4A P1B F2B F2A -120.0(11) . . . . ?
F4A P1B F3B P1A 47.8(8) . . . . ?
F4A P1B F3B F3A 28.4(8) . . . . ?
F4A P1B F4B P1A 64.8(11) . . . . ?
F4A P1B F4B F3A -158.2(13) . . . . ?
F4A P1B F5B P1A 25.3(6) . . . . ?
F4A P1B F5B F2A 158.5(6) . . . . ?
F4A P1B F5B F5A 3.7(6) . . . . ?
F4A P1B F6B P1A -25.3(6) . . . . ?
F4A P1B F6B F6A -114.0(19) . . . . ?
F5A P1A F1A P1B -143.8(8) . . . . ?
F5A P1A F2A P1B -143.5(8) . . . . ?
F5A P1A F2A F2B 175.9(7) . . . . ?
F5A P1A F2A F5B -12.0(6) . . . . ?
F5A P1A F3A P1B 143.6(8) . . . . ?
F5A P1A F3A F3B 128.0(8) . . . . ?
F5A P1A F3A F4B -76.9(6) . . . . ?
F5A P1A F4A P1B 142.9(8) . . . . ?
F5A P1A F4A F4B 67.5(10) . . . . ?
F5A P1A P1B F1A 125.3(9) . . . . ?
F5A P1A P1B F2A 55.3(9) . . . . ?
F5A P1A P1B F3A -55.2(9) . . . . ?
F5A P1A P1B F4A -123.5(9) . . . . ?
F5A P1A P1B F6A -179.21(17) . . . . ?
F5A P1A P1B F1B 134.8(12) . . . . ?
F5A P1A P1B F2B 87.7(11) . . . . ?
F5A P1A P1B F3B -45.2(12) . . . . ?
F5A P1A P1B F4B -92.3(11) . . . . ?
F5A P1A P1B F5B 20.4(5) . . . . ?
F5A P1A P1B F6B -159.6(5) . . . . ?
F5A P1A F1B P1B -148.2(9) . . . . ?
F5A P1A F4B F3A 96.2(4) . . . . ?
F5A P1A F4B F4A -109.4(9) . . . . ?
F5A P1A F4B P1B 132.5(8) . . . . ?
F5A P1A F5B F2A 162.1(8) . . . . ?
F5A P1A F5B P1B -158.0(6) . . . . ?
F5A P1A F6B F6A -175.6(5) . . . . ?
F5A P1A F6B P1B 106.3(16) . . . . ?
F6A P1A F1A P1B 37.4(8) . . . . ?
F6A P1A F2A P1B 36.9(8) . . . . ?
F6A P1A F2A F2B -3.7(7) . . . . ?
F6A P1A F2A F5B 168.4(6) . . . . ?
F6A P1A F3A P1B -37.6(8) . . . . ?
F6A P1A F3A F3B -53.2(8) . . . . ?
F6A P1A F3A F4B 101.8(7) . . . . ?
F6A P1A F4A P1B -37.5(8) . . . . ?
F6A P1A F4A F4B -112.9(10) . . . . ?
F6A P1A P1B F1A -55.5(8) . . . . ?
F6A P1A P1B F2A -125.5(8) . . . . ?
F6A P1A P1B F3A 124.0(8) . . . . ?
F6A P1A P1B F4A 55.7(9) . . . . ?
F6A P1A P1B F1B -46.0(11) . . . . ?
F6A P1A P1B F2B -93.1(10) . . . . ?
F6A P1A P1B F3B 134.0(11) . . . . ?
F6A P1A P1B F4B 86.9(10) . . . . ?
F6A P1A P1B F5B -160.4(5) . . . . ?
F6A P1A P1B F6B 19.6(5) . . . . ?
F6A P1A F1B P1B 33.0(9) . . . . ?
F6A P1A F4B F3A -84.7(4) . . . . ?
F6A P1A F4B F4A 69.6(9) . . . . ?
F6A P1A F4B P1B -48.5(8) . . . . ?
F6A P1A F5B F2A -17.8(8) . . . . ?
F6A P1A F5B F5A -179.87(18) . . . . ?
F6A P1A F5B P1B 22.2(6) . . . . ?
F6A P1A F6B P1B -78.1(18) . . . . ?
F6A P1B F1B P1A -137.7(11) . . . . ?
F6A P1B F2B P1A -111.1(12) . . . . ?
F6A P1B F2B F2A -166.4(10) . . . . ?
F6A P1B F3B P1A 137.8(11) . . . . ?
F6A P1B F3B F3A 118.3(9) . . . . ?
F6A P1B F4B P1A 111.0(12) . . . . ?
F6A P1B F4B F3A -112.0(6) . . . . ?
F6A P1B F4B F4A 46.2(10) . . . . ?
F6A P1B F5B P1A -88.6(19) . . . . ?
F6A P1B F5B F2A 44.6(18) . . . . ?
F6A P1B F5B F5A -110.2(18) . . . . ?
F6A P1B F6B P1A 88.7(19) . . . . ?
P1B P1A F2A F2B -40.6(8) . . . . ?
P1B P1A F2A F5B 131.5(11) . . . . ?
P1B P1A F3A F3B -15.5(8) . . . . ?
P1B P1A F3A F4B 139.5(12) . . . . ?
P1B P1A F4A F4B -75.4(12) . . . . ?
P1B P1A F5A F5B -31.1(8) . . . . ?
P1B P1A F6A F6B -88.8(19) . . . . ?
P1B P1A F4B F3A -36.3(11) . . . . ?
P1B P1A F4B F4A 118.1(11) . . . . ?
P1B P1A F5B F2A -40.0(9) . . . . ?
P1B P1A F5B F5A 158.0(6) . . . . ?
P1B P1A F6B F6A 78.1(18) . . . . ?
P1B F2A F2B P1A -13.0(3) . . . . ?
P1B F2A F5B P1A 15.5(4) . . . . ?
P1B F2A F5B F5A 46.6(15) . . . . ?
P1B F3A F3B P1A -5.2(3) . . . . ?
P1B F3A F4B P1A 14.0(4) . . . . ?
P1B F3A F4B F4A -47(2) . . . . ?
P1B F4A F4B P1A -17.5(3) . . . . ?
P1B F4A F4B F3A 37.5(18) . . . . ?
P1B F5A F5B P1A -7.6(2) . . . . ?
P1B F5A F5B F2A -37.7(12) . . . . ?
P1B F6A F6B P1A -20.2(5) . . . . ?
F1B P1A F1A P1B 43(2) . . . . ?
F1B P1A F2A P1B 113.6(10) . . . . ?
F1B P1A F2A F2B 73.1(6) . . . . ?
F1B P1A F2A F5B -114.8(6) . . . . ?
F1B P1A F3A P1B -46(2) . . . . ?
F1B P1A F3A F3B -62(3) . . . . ?
F1B P1A F3A F4B 93(2) . . . . ?
F1B P1A F4A P1B -114.3(10) . . . . ?
F1B P1A F4A F4B 170.4(13) . . . . ?
F1B P1A F5A P1B 137.4(12) . . . . ?
F1B P1A F5A F5B 106.3(8) . . . . ?
F1B P1A F6A P1B -136.5(12) . . . . ?
F1B P1A F6A F6B 134.7(18) . . . . ?
F1B P1A P1B F1A -9.5(5) . . . . ?
F1B P1A P1B F2A -79.5(8) . . . . ?
F1B P1A P1B F3A 170.0(5) . . . . ?
F1B P1A P1B F4A 101.7(9) . . . . ?
F1B P1A P1B F6A 46.0(11) . . . . ?
F1B P1A P1B F2B -47.2(12) . . . . ?
F1B P1A P1B F3B -180.0 . . . . ?
F1B P1A P1B F4B 132.8(12) . . . . ?
F1B P1A P1B F5B -114.4(9) . . . . ?
F1B P1A P1B F6B 65.6(9) . . . . ?
F1B P1A F4B F3A -165.3(6) . . . . ?
F1B P1A F4B F4A -11.0(15) . . . . ?
F1B P1A F4B P1B -129.1(13) . . . . ?
F1B P1A F5B F2A 75.3(8) . . . . ?
F1B P1A F5B F5A -86.7(9) . . . . ?
F1B P1A F5B P1B 115.3(11) . . . . ?
F1B P1A F6B F6A -43.9(18) . . . . ?
F1B P1A F6B P1B -121.9(10) . . . . ?
F1B P1B F2B P1A -33.9(11) . . . . ?
F1B P1B F2B F2A -89.2(7) . . . . ?
F1B P1B F4B P1A 33.9(11) . . . . ?
F1B P1B F4B F3A 170.9(5) . . . . ?
F1B P1B F4B F4A -30.9(11) . . . . ?
F1B P1B F5B P1A -43.8(8) . . . . ?
F1B P1B F5B F2A 89.3(6) . . . . ?
F1B P1B F5B F5A -65.4(7) . . . . ?
F1B P1B F6B P1A 43.8(8) . . . . ?
F1B P1B F6B F6A -44.8(18) . . . . ?
F2B P1A F1A P1B -22.5(8) . . . . ?
F2B P1A F2A P1B 40.6(8) . . . . ?
F2B P1A F2A F5B 172.1(10) . . . . ?
F2B P1A F3A P1B 22.2(8) . . . . ?
F2B P1A F3A F3B 6.7(8) . . . . ?
F2B P1A F3A F4B 161.7(5) . . . . ?
F2B P1A F4A P1B -39.1(8) . . . . ?
F2B P1A F4A F4B -114.5(11) . . . . ?
F2B P1A F5A P1B 47.1(8) . . . . ?
F2B P1A F5A F5B 16.0(7) . . . . ?
F2B P1A F6A P1B -46.3(8) . . . . ?
F2B P1A F6A F6B -135.1(18) . . . . ?
F2B P1A P1B F1A 37.7(11) . . . . ?
F2B P1A P1B F2A -32.3(6) . . . . ?
F2B P1A P1B F3A -142.8(11) . . . . ?
F2B P1A P1B F4A 148.8(6) . . . . ?
F2B P1A P1B F6A 93.1(10) . . . . ?
F2B P1A P1B F1B 47.2(12) . . . . ?
F2B P1A P1B F3B -132.8(12) . . . . ?
F2B P1A P1B F4B 180.0 . . . . ?
F2B P1A P1B F5B -67.3(9) . . . . ?
F2B P1A P1B F6B 112.7(9) . . . . ?
F2B P1A F1B P1B -27.5(8) . . . . ?
F2B P1A F4B F3A -36.3(11) . . . . ?
F2B P1A F4B F4A 118.1(11) . . . . ?
F2B P1A F4B P1B 0.0 . . . . ?
F2B P1A F5B F2A -4.1(5) . . . . ?
F2B P1A F5B F5A -166.2(6) . . . . ?
F2B P1A F5B P1B 35.9(6) . . . . ?
F2B P1A F6B F6A 40.3(17) . . . . ?
F2B P1A F6B P1B -37.7(7) . . . . ?
F2B F2A P1B P1A 139.0(8) . . . . ?
F2B F2A P1B F1A 97.6(7) . . . . ?
F2B F2A P1B F3A -115.7(6) . . . . ?
F2B F2A P1B F4A 140.5(8) . . . . ?
F2B F2A P1B F6A 14.8(11) . . . . ?
F2B F2A P1B F1B 90.6(5) . . . . ?
F2B F2A P1B F3B -89.5(5) . . . . ?
F2B F2A P1B F4B 179.9 . . . . ?
F2B F2A P1B F5B -179.0(9) . . . . ?
F2B F2A P1B F6B 1.0(9) . . . . ?
F2B F2A F5B P1A 18(2) . . . . ?
F2B F2A F5B F5A 49(3) . . . . ?
F2B F2A F5B P1B 2.2(19) . . . . ?
F2B P1B F1B P1A 145.0(10) . . . . ?
F2B P1B F3B P1A -145.0(10) . . . . ?
F2B P1B F3B F3A -164.4(9) . . . . ?
F2B P1B F5B P1A -133.8(8) . . . . ?
F2B P1B F5B F2A -0.6(6) . . . . ?
F2B P1B F5B F5A -155.4(7) . . . . ?
F2B P1B F6B P1A 133.8(8) . . . . ?
F2B P1B F6B F6A 45.1(18) . . . . ?
F3B F3A P1B P1A 165.1(7) . . . . ?
F3B F3A P1B F1A 165.7(8) . . . . ?
F3B F3A P1B F2A 59.4(10) . . . . ?
F3B F3A P1B F4A -153.3(8) . . . . ?
F3B F3A P1B F6A -71.6(11) . . . . ?
F3B F3A P1B F1B 179.9 . . . . ?
F3B F3A P1B F2B 18.0(10) . . . . ?
F3B F3A P1B F4B -162.0(10) . . . . ?
F3B F3A P1B F5B 103.4(8) . . . . ?
F3B F3A P1B F6B -76.6(8) . . . . ?
F3B F3A F4B P1A 48.8(19) . . . . ?
F3B F3A F4B F4A -12(4) . . . . ?
F3B F3A F4B P1B 34.8(16) . . . . ?
F3B P1B F2B P1A 146.1(11) . . . . ?
F3B P1B F2B F2A 90.8(7) . . . . ?
F3B P1B F4B P1A -146.1(11) . . . . ?
F3B P1B F4B F3A -9.1(5) . . . . ?
F3B P1B F4B F4A 149.1(11) . . . . ?
F3B P1B F5B P1A 136.1(8) . . . . ?
F3B P1B F5B F2A -90.7(6) . . . . ?
F3B P1B F5B F5A 114.5(7) . . . . ?
F3B P1B F6B P1A -136.1(8) . . . . ?
F3B P1B F6B F6A 135.2(18) . . . . ?
F4B P1A F1A P1B 139.3(12) . . . . ?
F4B P1A F2A P1B -75.3(11) . . . . ?
F4B P1A F2A F2B -115.8(11) . . . . ?
F4B P1A F2A F5B 56.3(10) . . . . ?
F4B P1A F3A P1B -139.5(12) . . . . ?
F4B P1A F3A F3B -155.0(12) . . . . ?
F4B P1A F4A P1B 75.4(12) . . . . ?
F4B P1A F5A P1B -105.7(12) . . . . ?
F4B P1A F5A F5B -136.8(9) . . . . ?
F4B P1A F6A P1B 106.4(11) . . . . ?
F4B P1A F6A F6B 17.7(16) . . . . ?
F4B P1A P1B F1A -142.3(11) . . . . ?
F4B P1A P1B F2A 147.7(6) . . . . ?
F4B P1A P1B F3A 37.2(11) . . . . ?
F4B P1A P1B F4A -31.2(6) . . . . ?
F4B P1A P1B F6A -86.9(10) . . . . ?
F4B P1A P1B F1B -132.8(12) . . . . ?
F4B P1A P1B F2B 180.0 . . . . ?
F4B P1A P1B F3B 47.2(12) . . . . ?
F4B P1A P1B F5B 112.7(9) . . . . ?
F4B P1A P1B F6B -67.3(9) . . . . ?
F4B P1A F1B P1B 128.0(13) . . . . ?
F4B P1A F5B F2A -152.6(6) . . . . ?
F4B P1A F5B F5A 45.4(10) . . . . ?
F4B P1A F5B P1B -112.6(11) . . . . ?
F4B P1A F6B F6A -162.6(16) . . . . ?
F4B P1A F6B P1B 119.3(10) . . . . ?
F4B F3A P1B P1A -32.9(10) . . . . ?
F4B F3A P1B F1A -32.3(10) . . . . ?
F4B F3A P1B F2A -138.5(7) . . . . ?
F4B F3A P1B F4A 8.7(6) . . . . ?
F4B F3A P1B F6A 90.4(7) . . . . ?
F4B F3A P1B F1B -18.0(10) . . . . ?
F4B F3A P1B F2B -180.0 . . . . ?
F4B F3A P1B F3B 162.0(10) . . . . ?
F4B F3A P1B F5B -94.5(3) . . . . ?
F4B F3A P1B F6B 85.4(3) . . . . ?
F4B F3A F3B P1A -36.6(14) . . . . ?
F4B F3A F3B P1B -31.4(14) . . . . ?
F4B P1B F1B P1A -35.0(10) . . . . ?
F4B P1B F3B P1A 35.0(10) . . . . ?
F4B P1B F3B F3A 15.6(9) . . . . ?
F4B P1B F5B P1A 46.1(8) . . . . ?
F4B P1B F5B F2A 179.3(6) . . . . ?
F4B P1B F5B F5A 24.5(7) . . . . ?
F4B P1B F6B P1A -46.1(8) . . . . ?
F4B P1B F6B F6A -134.8(18) . . . . ?
F5B P1A F1A P1B -102.6(11) . . . . ?
F5B P1A F2A P1B -131.5(11) . . . . ?
F5B P1A F2A F2B -172.1(10) . . . . ?
F5B P1A F3A P1B 102.2(11) . . . . ?
F5B P1A F3A F3B 86.7(10) . . . . ?
F5B P1A F3A F4B -118.3(6) . . . . ?
F5B P1A F4A P1B 129.9(12) . . . . ?
F5B P1A F4A F4B 54.6(11) . . . . ?
F5B P1A F5A P1B 31.1(8) . . . . ?
F5B P1A F6A P1B -30.6(8) . . . . ?
F5B P1A F6A F6B -119.4(17) . . . . ?
F5B P1A P1B F1A 104.9(7) . . . . ?
F5B P1A P1B F2A 34.9(7) . . . . ?
F5B P1A P1B F3A -75.6(7) . . . . ?
F5B P1A P1B F4A -143.9(8) . . . . ?
F5B P1A P1B F6A 160.4(5) . . . . ?
F5B P1A P1B F1B 114.4(9) . . . . ?
F5B P1A P1B F2B 67.3(9) . . . . ?
F5B P1A P1B F3B -65.6(9) . . . . ?
F5B P1A P1B F4B -112.7(9) . . . . ?
F5B P1A P1B F6B -180.0 . . . . ?
F5B P1A F1B P1B -104.8(13) . . . . ?
F5B P1A F4B F3A 67.0(7) . . . . ?
F5B P1A F4B F4A -138.6(10) . . . . ?
F5B P1A F4B P1B 103.3(13) . . . . ?
F5B P1A F6B F6A 78.1(18) . . . . ?
F5B P1A F6B P1B 0.0 . . . . ?
F5B F2A P1B P1A -42.0(10) . . . . ?
F5B F2A P1B F1A -83.4(5) . . . . ?
F5B F2A P1B F3A 63.3(8) . . . . ?
F5B F2A P1B F4A -40.5(10) . . . . ?
F5B F2A P1B F6A -166.2(6) . . . . ?
F5B F2A P1B F1B -90.4(4) . . . . ?
F5B F2A P1B F2B 179.0(9) . . . . ?
F5B F2A P1B F3B 89.5(4) . . . . ?
F5B F2A P1B F4B -1.1(9) . . . . ?
F5B F2A P1B F6B -180.0 . . . . ?
F5B F2A F2B P1A -15(2) . . . . ?
F5B F2A F2B P1B -2.1(19) . . . . ?
F5B P1B F1B P1A 55.0(10) . . . . ?
F5B P1B F2B P1A 56.1(11) . . . . ?
F5B P1B F2B F2A 0.8(7) . . . . ?
F5B P1B F3B P1A -55.0(10) . . . . ?
F5B P1B F3B F3A -74.4(9) . . . . ?
F5B P1B F4B P1A -56.1(11) . . . . ?
F5B P1B F4B F3A 80.9(5) . . . . ?
F5B P1B F4B F4A -120.9(11) . . . . ?
F6B P1A F1A P1B 47.7(8) . . . . ?
F6B P1A F2A P1B 26.0(6) . . . . ?
F6B P1A F2A F2B -14.5(6) . . . . ?
F6B P1A F2A F5B 157.6(6) . . . . ?
F6B P1A F3A P1B -47.8(8) . . . . ?
F6B P1A F3A F3B -63.3(8) . . . . ?
F6B P1A F3A F4B 91.7(5) . . . . ?
F6B P1A F4A P1B -26.9(7) . . . . ?
F6B P1A F4A F4B -102.2(11) . . . . ?
F6B P1A F5A P1B -92.4(17) . . . . ?
F6B P1A F5A F5B -123.5(15) . . . . ?
F6B P1A F6A P1B 88.8(19) . . . . ?
F6B P1A P1B F1A -75.1(7) . . . . ?
F6B P1A P1B F2A -145.1(7) . . . . ?
F6B P1A P1B F3A 104.4(7) . . . . ?
F6B P1A P1B F4A 36.1(8) . . . . ?
F6B P1A P1B F6A -19.6(5) . . . . ?
F6B P1A P1B F1B -65.6(9) . . . . ?
F6B P1A P1B F2B -112.7(9) . . . . ?
F6B P1A P1B F3B 114.4(9) . . . . ?
F6B P1A P1B F4B 67.3(9) . . . . ?
F6B P1A P1B F5B 180.0 . . . . ?
F6B P1A F1B P1B 43.4(8) . . . . ?
F6B P1A F4B F3A -80.3(5) . . . . ?
F6B P1A F4B F4A 74.0(11) . . . . ?
F6B P1A F4B P1B -44.1(8) . . . . ?
F6B P1A F5B F2A -40.0(9) . . . . ?
F6B P1A F5B F5A 158.0(6) . . . . ?
F6B P1A F5B P1B 0.0 . . . . ?
F6B F6A P1B P1A 99.7(19) . . . . ?
F6B F6A P1B F1A 135.1(17) . . . . ?
F6B F6A P1B F2A -143.1(15) . . . . ?
F6B F6A P1B F3A -16(2) . . . . ?
F6B F6A P1B F4A 63.7(19) . . . . ?
F6B F6A P1B F1B 133.8(18) . . . . ?
F6B F6A P1B F2B -133.5(18) . . . . ?
F6B F6A P1B F3B -46.2(18) . . . . ?
F6B F6A P1B F4B 46.6(18) . . . . ?
F6B F6A P1B F5B 179.9 . . . . ?
F6B P1B F1B P1A -125.0(10) . . . . ?
F6B P1B F2B P1A -123.9(11) . . . . ?
F6B P1B F2B F2A -179.2(7) . . . . ?
F6B P1B F3B P1A 125.0(10) . . . . ?
F6B P1B F3B F3A 105.5(9) . . . . ?
F6B P1B F4B P1A 123.9(11) . . . . ?
F6B P1B F4B F3A -99.1(5) . . . . ?
F6B P1B F4B F4A 59.1(11) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-7 1 0 0.0283 -7.0000 1.0000 0.0000 -0.9214 -0.1984 -0.1333
7 -1 1 0.0180 7.0000 -1.0000 1.0000 0.9313 0.2372 0.0451
1 9 1 0.0553 1.0000 9.0000 1.0000 0.0999 -1.0094 -0.2562
-1 0 10 0.0576 -1.0000 -0.0000 10.0000 -0.0326 0.3765 -0.8985
0 -8 0 0.0515 0.0000 -8.0000 0.0000 0.0364 0.9419 0.1636
0 -7 -8 0.0405 -0.0000 -7.0000 -8.0000 -0.0469 0.5138 0.8491
-4 -2 -9 0.0535 -4.0000 -2.0000 -9.0000 -0.6034 -0.1598 0.7706

_olex2_submission_special_instructions 'No special instructions were received'
