# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_5
_audit_creation_date             2014-01-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C41 H59 N3 Ni O, 2(C7 H8)'
_chemical_formula_sum            'C55 H75 N3 Ni O'
_chemical_formula_weight         852.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C41 H59 N3 Ni O'
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'
N N 0.0311 0.0180 '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'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   11.1354(8)
_cell_length_b                   12.2243(5)
_cell_length_c                   17.8241(7)
_cell_angle_alpha                87.524(4)
_cell_angle_beta                 85.065(5)
_cell_angle_gamma                87.053(5)
_cell_volume                     2412.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7676
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      72.8750
_cell_measurement_theta_min      3.5820
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.877
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            'clear pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21977
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.763
_diffrn_reflns_theta_min         3.623
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector_area_resol_mean 10.3546
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0370497000
_diffrn_orient_matrix_UB_12      -0.1090627000
_diffrn_orient_matrix_UB_13      -0.0377391000
_diffrn_orient_matrix_UB_21      -0.1325819000
_diffrn_orient_matrix_UB_22      -0.0321764000
_diffrn_orient_matrix_UB_23      0.0084786000
_diffrn_orient_matrix_UB_31      -0.0194097000
_diffrn_orient_matrix_UB_32      0.0549415000
_diffrn_orient_matrix_UB_33      -0.0777265000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7547
_reflns_number_total             9329
_reflns_odcompleteness_completeness 99.23
_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 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49)'
_computing_data_collection       
'CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL-2013 (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-2013 (Sheldrick, 2008)'
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         9329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0476
_refine_ls_restrained_S_all      1.041
_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)+(0.0653P)²+0.6711P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1354
_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 Ternary CH refined with riding coordinates:
 C15(H15), C18(H18), C27(H27), C30(H30)
2.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B)
2.c Me refined with riding coordinates:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C),
 C41(H41A,H41B,H41C), C106(H10A,H10B,H10C), C206(H20D,H20E,H20F)
2.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C11(H11), C12(H12), C13(H13), C23(H23), C24(H24), C25(H25),
 C101(H101), C102(H102), C103(H103), C104(H104), C105(H105), C201(H201),
 C202(H202), C203(H203), C204(H204), C205(H205)
;
_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
C1 C 0.37046(17) 0.23324(15) 0.21754(11) 0.0189(4) Uani 1 1 d . . . . .
C2 C 0.21219(19) 0.12092(16) 0.22073(12) 0.0250(4) Uani 1 1 d . . . . .
H2 H 0.1579 0.0680 0.2374 0.030 Uiso 1 1 calc R . . . .
C3 C 0.21519(19) 0.17957(16) 0.15482(12) 0.0261(4) Uani 1 1 d . . . . .
H3 H 0.1630 0.1749 0.1172 0.031 Uiso 1 1 calc R . . . .
C4 C 0.62240(19) 0.25318(16) 0.15673(11) 0.0242(4) Uani 1 1 d . . . . .
C5 C 0.6337(2) 0.13355(17) 0.15944(12) 0.0278(4) Uani 1 1 d . . . . .
C6 C 0.7489(2) 0.10046(19) 0.17267(13) 0.0325(5) Uani 1 1 d . . . . .
C7 C 0.8178(2) 0.1960(2) 0.17611(14) 0.0325(5) Uani 1 1 d . . . . .
C8 C 0.7438(2) 0.28656(18) 0.16405(12) 0.0273(4) Uani 1 1 d . . . . .
C9 C 0.32683(17) 0.11405(16) 0.33400(11) 0.0211(4) Uani 1 1 d . . . . .
C10 C 0.28348(17) 0.17767(16) 0.39514(11) 0.0220(4) Uani 1 1 d . . . . .
C11 C 0.2986(2) 0.13314(18) 0.46713(12) 0.0282(4) Uani 1 1 d . . . . .
H11 H 0.2719 0.1735 0.5089 0.034 Uiso 1 1 calc R . . . .
C12 C 0.3528(2) 0.02946(19) 0.47758(13) 0.0318(5) Uani 1 1 d . . . . .
H12 H 0.3618 0.0010 0.5261 0.038 Uiso 1 1 calc R . . . .
C13 C 0.3934(2) -0.03149(17) 0.41656(13) 0.0298(5) Uani 1 1 d . . . . .
H13 H 0.4290 -0.1010 0.4245 0.036 Uiso 1 1 calc R . . . .
C14 C 0.38196(18) 0.00906(16) 0.34275(12) 0.0243(4) Uani 1 1 d . . . . .
C15 C 0.21659(18) 0.28750(16) 0.38460(12) 0.0236(4) Uani 1 1 d . . . . .
H15 H 0.2504 0.3227 0.3376 0.028 Uiso 1 1 calc R . . . .
C16 C 0.2275(2) 0.36516(19) 0.44858(14) 0.0329(5) Uani 1 1 d . . . . .
H16A H 0.1833 0.4330 0.4387 0.049 Uiso 1 1 calc R . . . .
H16B H 0.3110 0.3791 0.4518 0.049 Uiso 1 1 calc R . . . .
H16C H 0.1952 0.3321 0.4953 0.049 Uiso 1 1 calc R . . . .
C17 C 0.08259(19) 0.27049(19) 0.37701(14) 0.0320(5) Uani 1 1 d . . . . .
H17A H 0.0407 0.3404 0.3702 0.048 Uiso 1 1 calc R . . . .
H17B H 0.0483 0.2335 0.4218 0.048 Uiso 1 1 calc R . . . .
H17C H 0.0749 0.2270 0.3343 0.048 Uiso 1 1 calc R . . . .
C18 C 0.4254(2) -0.06158(17) 0.27703(14) 0.0307(5) Uani 1 1 d . . . . .
H18 H 0.4207 -0.0161 0.2306 0.037 Uiso 1 1 calc R . . . .
C19 C 0.3444(3) -0.1576(2) 0.27241(17) 0.0438(6) Uani 1 1 d . . . . .
H19A H 0.3736 -0.2007 0.2303 0.066 Uiso 1 1 calc R . . . .
H19B H 0.2635 -0.1302 0.2660 0.066 Uiso 1 1 calc R . . . .
H19C H 0.3453 -0.2023 0.3180 0.066 Uiso 1 1 calc R . . . .
C20 C 0.5571(2) -0.1018(2) 0.28136(17) 0.0427(6) Uani 1 1 d . . . . .
H20A H 0.5822 -0.1460 0.2390 0.064 Uiso 1 1 calc R . . . .
H20B H 0.5648 -0.1448 0.3272 0.064 Uiso 1 1 calc R . . . .
H20C H 0.6070 -0.0400 0.2806 0.064 Uiso 1 1 calc R . . . .
C21 C 0.33136(18) 0.33113(16) 0.09389(11) 0.0219(4) Uani 1 1 d . . . . .
C22 C 0.28647(19) 0.43947(16) 0.10720(12) 0.0246(4) Uani 1 1 d . . . . .
C23 C 0.3014(2) 0.51562(17) 0.04674(13) 0.0295(5) Uani 1 1 d . . . . .
H23 H 0.2734 0.5879 0.0532 0.035 Uiso 1 1 calc R . . . .
C24 C 0.3564(2) 0.48634(18) -0.02196(13) 0.0340(5) Uani 1 1 d . . . . .
H24 H 0.3657 0.5390 -0.0610 0.041 Uiso 1 1 calc R . . . .
C25 C 0.3980(2) 0.37958(19) -0.03354(12) 0.0312(5) Uani 1 1 d . . . . .
H25 H 0.4347 0.3611 -0.0805 0.037 Uiso 1 1 calc R . . . .
C26 C 0.38594(19) 0.29893(17) 0.02424(12) 0.0256(4) Uani 1 1 d . . . . .
C27 C 0.2207(2) 0.47165(17) 0.18141(13) 0.0308(5) Uani 1 1 d . . . . .
H27 H 0.2620 0.4334 0.2220 0.037 Uiso 1 1 calc R . . . .
C28 C 0.2202(3) 0.59531(19) 0.19375(15) 0.0409(6) Uani 1 1 d . . . . .
H28A H 0.1777 0.6110 0.2415 0.061 Uiso 1 1 calc R . . . .
H28B H 0.1809 0.6347 0.1542 0.061 Uiso 1 1 calc R . . . .
H28C H 0.3018 0.6174 0.1932 0.061 Uiso 1 1 calc R . . . .
C29 C 0.0898(2) 0.4367(2) 0.18793(15) 0.0411(6) Uani 1 1 d . . . . .
H29A H 0.0505 0.4580 0.2355 0.062 Uiso 1 1 calc R . . . .
H29B H 0.0889 0.3586 0.1846 0.062 Uiso 1 1 calc R . . . .
H29C H 0.0480 0.4716 0.1478 0.062 Uiso 1 1 calc R . . . .
C30 C 0.4265(2) 0.18071(18) 0.00769(13) 0.0326(5) Uani 1 1 d . . . . .
H30 H 0.4270 0.1390 0.0559 0.039 Uiso 1 1 calc R . . . .
C31 C 0.5539(3) 0.1709(2) -0.03208(15) 0.0454(6) Uani 1 1 d . . . . .
H31A H 0.5753 0.0953 -0.0413 0.068 Uiso 1 1 calc R . . . .
H31B H 0.6102 0.1989 -0.0007 0.068 Uiso 1 1 calc R . . . .
H31C H 0.5562 0.2124 -0.0791 0.068 Uiso 1 1 calc R . . . .
C32 C 0.3355(3) 0.1303(2) -0.03920(15) 0.0451(6) Uani 1 1 d . . . . .
H32A H 0.3614 0.0559 -0.0495 0.068 Uiso 1 1 calc R . . . .
H32B H 0.3306 0.1719 -0.0859 0.068 Uiso 1 1 calc R . . . .
H32C H 0.2575 0.1315 -0.0116 0.068 Uiso 1 1 calc R . . . .
C33 C 0.65357(18) 0.31483(16) 0.37840(11) 0.0225(4) Uani 1 1 d . . . . .
C34 C 0.78574(18) 0.34418(17) 0.36358(12) 0.0259(4) Uani 1 1 d . . . . .
H34A H 0.8314 0.3089 0.4026 0.031 Uiso 1 1 calc R . . . .
H34B H 0.8179 0.3152 0.3158 0.031 Uiso 1 1 calc R . . . .
C35 C 0.80389(19) 0.46675(18) 0.36166(14) 0.0310(5) Uani 1 1 d . . . . .
H35A H 0.8890 0.4803 0.3519 0.037 Uiso 1 1 calc R . . . .
H35B H 0.7754 0.4966 0.4099 0.037 Uiso 1 1 calc R . . . .
C36 C 0.73362(19) 0.52168(17) 0.29965(13) 0.0273(4) Uani 1 1 d . . . . .
H36A H 0.7666 0.4946 0.2514 0.033 Uiso 1 1 calc R . . . .
H36B H 0.7443 0.6000 0.2986 0.033 Uiso 1 1 calc R . . . .
C37 C 0.59796(18) 0.50134(16) 0.30988(11) 0.0226(4) Uani 1 1 d . . . . .
C38 C 0.64420(19) 0.19296(17) 0.36500(13) 0.0280(4) Uani 1 1 d . . . . .
H38A H 0.5615 0.1737 0.3740 0.042 Uiso 1 1 calc R . . . .
H38B H 0.6924 0.1503 0.3987 0.042 Uiso 1 1 calc R . . . .
H38C H 0.6728 0.1783 0.3139 0.042 Uiso 1 1 calc R . . . .
C39 C 0.6058(2) 0.3360(2) 0.45999(12) 0.0305(5) Uani 1 1 d . . . . .
H39A H 0.6109 0.4122 0.4694 0.046 Uiso 1 1 calc R . . . .
H39B H 0.6534 0.2926 0.4938 0.046 Uiso 1 1 calc R . . . .
H39C H 0.5232 0.3162 0.4679 0.046 Uiso 1 1 calc R . . . .
C40 C 0.5353(2) 0.56685(18) 0.37482(13) 0.0308(5) Uani 1 1 d . . . . .
H40A H 0.5703 0.5447 0.4208 0.046 Uiso 1 1 calc R . . . .
H40B H 0.4508 0.5533 0.3799 0.046 Uiso 1 1 calc R . . . .
H40C H 0.5457 0.6437 0.3644 0.046 Uiso 1 1 calc R . . . .
C41 C 0.5407(2) 0.53868(17) 0.23782(13) 0.0301(5) Uani 1 1 d . . . . .
H41A H 0.4560 0.5260 0.2437 0.045 Uiso 1 1 calc R . . . .
H41B H 0.5781 0.4981 0.1965 0.045 Uiso 1 1 calc R . . . .
H41C H 0.5519 0.6155 0.2279 0.045 Uiso 1 1 calc R . . . .
C100 C 1.0366(2) 0.7681(2) 0.39882(13) 0.0339(5) Uani 1 1 d . . . . .
C101 C 0.9406(2) 0.7820(2) 0.35508(15) 0.0443(6) Uani 1 1 d . . . . .
H101 H 0.9062 0.7213 0.3375 0.053 Uiso 1 1 calc R . . . .
C102 C 0.8947(3) 0.8881(3) 0.33711(17) 0.0568(8) Uani 1 1 d . . . . .
H102 H 0.8296 0.8978 0.3077 0.068 Uiso 1 1 calc R . . . .
C103 C 0.9466(3) 0.9787(2) 0.36329(18) 0.0506(7) Uani 1 1 d . . . . .
H103 H 0.9170 1.0492 0.3512 0.061 Uiso 1 1 calc R . . . .
C104 C 1.0414(3) 0.9628(2) 0.40685(19) 0.0514(7) Uani 1 1 d . . . . .
H104 H 1.0765 1.0230 0.4246 0.062 Uiso 1 1 calc R . . . .
C105 C 1.0855(2) 0.8584(2) 0.42469(16) 0.0420(6) Uani 1 1 d . . . . .
H105 H 1.1497 0.8490 0.4549 0.050 Uiso 1 1 calc R . . . .
C106 C 1.0879(3) 0.6546(2) 0.41823(17) 0.0466(6) Uani 1 1 d . . . . .
H10A H 1.1540 0.6601 0.4489 0.070 Uiso 1 1 calc R . . . .
H10B H 1.1160 0.6187 0.3727 0.070 Uiso 1 1 calc R . . . .
H10C H 1.0264 0.6130 0.4454 0.070 Uiso 1 1 calc R . . . .
C200 C 1.0263(3) 0.8315(2) 0.08228(18) 0.0472(7) Uani 1 1 d . . . . .
C201 C 0.9395(3) 0.7780(3) 0.13219(17) 0.0639(10) Uani 1 1 d . . . . .
H201 H 0.9146 0.8059 0.1790 0.077 Uiso 1 1 calc R . . . .
C202 C 0.8909(3) 0.6789(3) 0.10822(17) 0.0514(7) Uani 1 1 d . . . . .
H202 H 0.8333 0.6417 0.1389 0.062 Uiso 1 1 calc R . . . .
C203 C 0.9321(3) 0.6419(2) 0.03966(17) 0.0469(6) Uani 1 1 d . . . . .
H203 H 0.9012 0.5787 0.0234 0.056 Uiso 1 1 calc R . . . .
C204 C 1.0159(3) 0.6932(3) -0.00554(18) 0.0508(7) Uani 1 1 d . . . . .
H204 H 1.0424 0.6649 -0.0520 0.061 Uiso 1 1 calc R . . . .
C205 C 1.0618(3) 0.7858(3) 0.01622(17) 0.0499(7) Uani 1 1 d . . . . .
H205 H 1.1205 0.8194 -0.0159 0.060 Uiso 1 1 calc R . . . .
C206 C 1.0771(4) 0.9348(4) 0.1056(3) 0.1053(18) Uani 1 1 d . . . . .
H20D H 1.0404 0.9536 0.1544 0.158 Uiso 1 1 calc R . . . .
H20E H 1.0607 0.9932 0.0696 0.158 Uiso 1 1 calc R . . . .
H20F H 1.1627 0.9238 0.1078 0.158 Uiso 1 1 calc R . . . .
N1 N 0.58027(14) 0.37950(13) 0.32217(9) 0.0187(3) Uani 1 1 d . . . . .
N2 N 0.30616(15) 0.15537(13) 0.25865(9) 0.0199(3) Uani 1 1 d . . . . .
N3 N 0.31053(15) 0.24798(13) 0.15371(9) 0.0210(3) Uani 1 1 d . . . . .
O1 O 0.45751(12) 0.36045(11) 0.33676(8) 0.0216(3) Uani 1 1 d . . . . .
Ni1 Ni 0.50842(3) 0.29723(3) 0.24692(2) 0.01851(10) Uani 1 1 d . . . . .
H7 H 0.892(3) 0.195(2) 0.1841(16) 0.037(7) Uiso 1 1 d . . . . .
H4 H 0.572(2) 0.292(2) 0.1234(15) 0.032(7) Uiso 1 1 d . . . . .
H8 H 0.771(2) 0.360(2) 0.1615(15) 0.033(7) Uiso 1 1 d . . . . .
H5 H 0.572(2) 0.087(2) 0.1528(15) 0.031(7) Uiso 1 1 d . . . . .
H6 H 0.779(2) 0.033(2) 0.1772(15) 0.031(7) Uiso 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
C1 N2 1.369(2) . ?
C1 N3 1.369(3) . ?
C1 Ni1 1.8824(19) . ?
C2 C3 1.348(3) . ?
C2 N2 1.386(3) . ?
C3 N3 1.383(3) . ?
C4 C5 1.460(3) . ?
C4 C8 1.450(3) . ?
C4 Ni1 2.034(2) . ?
C5 C6 1.362(3) . ?
C6 C7 1.436(3) . ?
C7 C8 1.366(3) . ?
C9 C10 1.403(3) . ?
C9 C14 1.402(3) . ?
C9 N2 1.447(2) . ?
C10 C11 1.392(3) . ?
C10 C15 1.514(3) . ?
C11 C12 1.388(3) . ?
C12 C13 1.376(3) . ?
C13 C14 1.399(3) . ?
C14 C18 1.516(3) . ?
C15 C16 1.532(3) . ?
C15 C17 1.535(3) . ?
C18 C19 1.525(3) . ?
C18 C20 1.530(3) . ?
C21 C22 1.414(3) . ?
C21 C26 1.398(3) . ?
C21 N3 1.453(2) . ?
C22 C23 1.398(3) . ?
C22 C27 1.513(3) . ?
C23 C24 1.375(3) . ?
C24 C25 1.380(3) . ?
C25 C26 1.397(3) . ?
C26 C30 1.525(3) . ?
C27 C28 1.537(3) . ?
C27 C29 1.533(4) . ?
C30 C31 1.532(4) . ?
C30 C32 1.536(4) . ?
C33 C34 1.531(3) . ?
C33 C38 1.529(3) . ?
C33 C39 1.533(3) . ?
C33 N1 1.517(2) . ?
C34 C35 1.521(3) . ?
C35 C36 1.522(3) . ?
C36 C37 1.538(3) . ?
C37 C40 1.533(3) . ?
C37 C41 1.525(3) . ?
C37 N1 1.517(2) . ?
C100 C101 1.376(4) . ?
C100 C105 1.370(4) . ?
C100 C106 1.510(4) . ?
C101 C102 1.403(4) . ?
C102 C103 1.391(5) . ?
C103 C104 1.364(5) . ?
C104 C105 1.379(4) . ?
C200 C201 1.422(5) . ?
C200 C205 1.345(4) . ?
C200 C206 1.499(4) . ?
C201 C202 1.447(5) . ?
C202 C203 1.356(4) . ?
C203 C204 1.341(4) . ?
C204 C205 1.351(4) . ?
N1 O1 1.399(2) . ?
N1 Ni1 1.9581(16) . ?
O1 Ni1 1.8408(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 Ni1 125.51(14) . . ?
N3 C1 N2 102.98(16) . . ?
N3 C1 Ni1 131.51(14) . . ?
C3 C2 N2 106.23(17) . . ?
C2 C3 N3 107.10(18) . . ?
C5 C4 Ni1 106.81(14) . . ?
C8 C4 C5 104.20(18) . . ?
C8 C4 Ni1 111.29(15) . . ?
C6 C5 C4 109.3(2) . . ?
C5 C6 C7 108.5(2) . . ?
C8 C7 C6 108.3(2) . . ?
C7 C8 C4 109.53(19) . . ?
C10 C9 N2 118.48(17) . . ?
C14 C9 C10 123.02(18) . . ?
C14 C9 N2 118.36(18) . . ?
C9 C10 C15 122.15(18) . . ?
C11 C10 C9 117.22(19) . . ?
C11 C10 C15 120.54(19) . . ?
C12 C11 C10 121.1(2) . . ?
C13 C12 C11 120.4(2) . . ?
C12 C13 C14 121.31(19) . . ?
C9 C14 C18 123.30(19) . . ?
C13 C14 C9 117.0(2) . . ?
C13 C14 C18 119.71(18) . . ?
C10 C15 C16 113.50(18) . . ?
C10 C15 C17 109.85(17) . . ?
C16 C15 C17 109.15(18) . . ?
C14 C18 C19 111.16(19) . . ?
C14 C18 C20 111.3(2) . . ?
C19 C18 C20 110.96(19) . . ?
C22 C21 N3 118.08(18) . . ?
C26 C21 C22 123.04(18) . . ?
C26 C21 N3 118.68(17) . . ?
C21 C22 C27 122.48(18) . . ?
C23 C22 C21 116.4(2) . . ?
C23 C22 C27 121.05(19) . . ?
C24 C23 C22 121.6(2) . . ?
C23 C24 C25 120.6(2) . . ?
C24 C25 C26 120.9(2) . . ?
C21 C26 C30 123.42(18) . . ?
C25 C26 C21 117.34(19) . . ?
C25 C26 C30 119.2(2) . . ?
C22 C27 C28 113.0(2) . . ?
C22 C27 C29 111.33(19) . . ?
C29 C27 C28 108.6(2) . . ?
C26 C30 C31 112.6(2) . . ?
C26 C30 C32 109.81(19) . . ?
C31 C30 C32 110.6(2) . . ?
C34 C33 C39 111.20(17) . . ?
C38 C33 C34 108.79(17) . . ?
C38 C33 C39 108.29(17) . . ?
N1 C33 C34 108.61(15) . . ?
N1 C33 C38 107.89(16) . . ?
N1 C33 C39 111.96(16) . . ?
C35 C34 C33 113.67(17) . . ?
C34 C35 C36 108.73(18) . . ?
C35 C36 C37 113.16(17) . . ?
C40 C37 C36 110.99(17) . . ?
C41 C37 C36 108.98(17) . . ?
C41 C37 C40 108.12(17) . . ?
N1 C37 C36 109.55(16) . . ?
N1 C37 C40 111.61(16) . . ?
N1 C37 C41 107.48(16) . . ?
C101 C100 C106 120.6(2) . . ?
C105 C100 C101 119.3(2) . . ?
C105 C100 C106 120.1(2) . . ?
C100 C101 C102 119.8(3) . . ?
C103 C102 C101 119.9(3) . . ?
C104 C103 C102 119.3(3) . . ?
C103 C104 C105 120.5(3) . . ?
C100 C105 C104 121.2(3) . . ?
C201 C200 C206 119.2(4) . . ?
C205 C200 C201 118.4(3) . . ?
C205 C200 C206 122.4(4) . . ?
C200 C201 C202 118.3(3) . . ?
C203 C202 C201 117.9(3) . . ?
C204 C203 C202 122.4(3) . . ?
C203 C204 C205 120.2(3) . . ?
C200 C205 C204 122.8(3) . . ?
C33 N1 Ni1 117.53(12) . . ?
C37 N1 C33 118.79(15) . . ?
C37 N1 Ni1 120.74(12) . . ?
O1 N1 C33 110.52(14) . . ?
O1 N1 C37 110.16(14) . . ?
O1 N1 Ni1 63.99(8) . . ?
C1 N2 C2 112.03(16) . . ?
C1 N2 C9 126.11(16) . . ?
C2 N2 C9 121.83(16) . . ?
C1 N3 C3 111.65(16) . . ?
C1 N3 C21 126.72(16) . . ?
C3 N3 C21 121.35(16) . . ?
N1 O1 Ni1 72.94(9) . . ?
C1 Ni1 C4 97.10(9) . . ?
C1 Ni1 N1 147.56(8) . . ?
N1 Ni1 C4 115.33(8) . . ?
O1 Ni1 C1 104.50(7) . . ?
O1 Ni1 C4 158.38(8) . . ?
O1 Ni1 N1 43.07(6) . . ?

_database_code_depnum_ccdc_archive 'CCDC 995931'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_6-S
_audit_creation_date             2013-10-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C64 H82 N4 Ni2 S2'
_chemical_formula_sum            'C64 H82 N4 Ni2 S2'
_chemical_formula_weight         1088.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C64 H82 N4 Ni2 S2'
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   13.0231(5)
_cell_length_b                   14.2423(6)
_cell_length_c                   18.1147(5)
_cell_angle_alpha                100.585(3)
_cell_angle_beta                 95.676(3)
_cell_angle_gamma                114.757(4)
_cell_volume                     2940.41(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11760
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      73.6810
_cell_measurement_theta_min      3.7720
_exptl_absorpt_coefficient_mu    1.766
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21454
_diffrn_reflns_theta_full        66.97
_diffrn_reflns_theta_max         73.66
_diffrn_reflns_theta_min         3.53
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector_area_resol_mean 10.3546
_diffrn_measured_fraction_theta_full 0.9908
_diffrn_measured_fraction_theta_max 0.9552
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0843600000
_diffrn_orient_matrix_UB_12      -0.0500490000
_diffrn_orient_matrix_UB_13      -0.0041758000
_diffrn_orient_matrix_UB_21      -0.0815799000
_diffrn_orient_matrix_UB_22      -0.0862048000
_diffrn_orient_matrix_UB_23      -0.0717429000
_diffrn_orient_matrix_UB_31      0.0623087000
_diffrn_orient_matrix_UB_32      0.0720489000
_diffrn_orient_matrix_UB_33      -0.0512135000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                9816
_reflns_number_total             11356
_reflns_odcompleteness_completeness 99.08
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2σ(I)
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49)'
_computing_data_collection       
'CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         11356
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0302
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0348P)²+1.0071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0782
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H2(0.029) H3(0.028) H4(0.036) H5(0.034) H6(0.036) H7(0.039)
 H8(0.039) H11(0.035) H12(0.041) H13(0.036) H15(0.031) H16A(0.082) H16B(0.082)
 H16C(0.082) H17A(0.093) H17B(0.093) H17C(0.093) H18(0.031) H19A(0.051)
 H19B(0.051) H19C(0.051) H20A(0.057) H20B(0.057) H20C(0.057) H23(0.032)
 H24(0.038) H25(0.034) H27(0.028) H28A(0.047) H28B(0.047) H28C(0.047)
 H29A(0.054) H29B(0.054) H29C(0.054) H30(0.03) H31A(0.06) H31B(0.06) H31C(0.06)
 H32A(0.067) H32B(0.067) H32C(0.067) H34(0.027) H35(0.028) H36(0.035) H37(0.03)
 H38(0.03) H39(0.034) H40(0.036) H43(0.039) H44(0.047) H45(0.04) H47(0.035)
 H48A(0.055) H48B(0.055) H48C(0.055) H49A(0.066) H49B(0.066) H49C(0.066)
 H50(0.035) H51A(0.065) H51B(0.065) H51C(0.065) H52A(0.057) H52B(0.057)
 H52C(0.057) H55(0.044) H56(0.053) H57(0.046) H59(0.031) H60A(0.069)
 H60B(0.069) H60C(0.069) H61A(0.068) H61B(0.068) H61C(0.068) H62(0.039)
 H63A(0.072) H63B(0.072) H63C(0.072) H64A(0.072) H64B(0.072) H64C(0.072)
 Fixed X: H2(0.8044) H3(0.6422) H4(0.4591) H5(0.3736) H6(0.5366) H7(0.7193)
 H8(0.669) H11(0.8301) H12(0.9813) H13(1.0128) H15(0.6104) H16A(0.5508)
 H16B(0.6667) H16C(0.5783) H17A(0.655) H17B(0.7455) H17C(0.7766) H18(0.8357)
 H19A(0.945) H19B(0.8647) H19C(0.9961) H20A(1.0209) H20B(1.0728) H20C(0.9873)
 H23(0.2349) H24(0.2207) H25(0.3529) H27(0.4452) H28A(0.2757) H28B(0.2528)
 H28C(0.2111) H29A(0.4222) H29B(0.3633) H29C(0.4939) H30(0.5719) H31A(0.5561)
 H31B(0.4655) H31C(0.4354) H32A(0.7036) H32B(0.6837) H32C(0.6246) H34(0.0057)
 H35(-0.1549) H36(-0.0533) H37(0.1327) H38(0.2936) H39(0.2052) H40(-0.0074)
 H43(0.4207) H44(0.4392) H45(0.3012) H47(0.2) H48A(0.364) H48B(0.3904)
 H48C(0.4358) H49A(0.2256) H49B(0.2894) H49C(0.158) H50(0.0698) H51A(0.0763)
 H51B(0.1716) H51C(0.1987) H52A(-0.0602) H52B(-0.0314) H52C(0.0264) H55(-
 0.2047) H56(-0.3491) H57(-0.3631) H59(0.0313) H60A(0.0847) H60B(-0.0345)
 H60C(0.0539) H61A(-0.1036) H61B(-0.1283) H61C(-0.007) H62(-0.163) H63A(-
 0.2683) H63B(-0.2006) H63C(-0.3332) H64A(-0.3356) H64B(-0.4032) H64C(-0.3113)
 Fixed Y: H2(0.4191) H3(0.4637) H4(0.161) H5(-0.0182) H6(-0.0513) H7(0.1134)
 H8(0.2502) H11(0.051) H12(0.1225) H13(0.272) H15(0.1343) H16A(-0.0341) H16B(-
 0.0345) H16C(-0.0365) H17A(0.1311) H17B(0.2355) H17C(0.1415) H18(0.4074)
 H19A(0.451) H19B(0.3278) H19C(0.3721) H20A(0.5531) H20B(0.4771) H20C(0.498)
 H23(0.3359) H24(0.4063) H25(0.4317) H27(0.2478) H28A(0.1475) H28B(0.1246)
 H28C(0.2004) H29A(0.3207) H29B(0.3814) H29C(0.4124) H30(0.3499) H31A(0.4091)
 H31B(0.4457) H31C(0.3241) H32A(0.5231) H32B(0.5138) H32C(0.5679) H34(-0.4446)
 H35(-0.4314) H36(0.0043) H37(0.1225) H38(0.1459) H39(0.0543) H40(-0.0502) H43(-
 0.2865) H44(-0.2262) H45(-0.1862) H47(-0.3112) H48A(-0.2858) H48B(-0.1843)
 H48C(-0.2659) H49A(-0.4638) H49B(-0.4515) H49C(-0.4793) H50(-0.1735) H51A(-
 0.1223) H51B(-0.1595) H51C(-0.0621) H52A(-0.2993) H52B(-0.3566) H52C(-0.3481)
 H55(-0.1407) H56(-0.1455) H57(-0.2036) H59(-0.1899) H60A(-0.0772) H60B(-
 0.0737) H60C(-0.0228) H61A(-0.3443) H61B(-0.2738) H61C(-0.2731) H62(-0.273)
 H63A(-0.2312) H63B(-0.1322) H63C(-0.2026) H64A(-0.4128) H64B(-0.3938) H64C(-
 0.4353)
 Fixed Z: H2(0.4913) H3(0.4795) H4(0.1218) H5(0.1507) H6(0.2072) H7(0.2251)
 H8(0.182) H11(0.4198) H12(0.359) H13(0.3154) H15(0.4409) H16A(0.4645)
 H16B(0.4484) H16C(0.382) H17A(0.5692) H17B(0.5526) H17C(0.5574) H18(0.322)
 H19A(0.2272) H19B(0.206) H19C(0.2405) H20A(0.361) H20B(0.3802) H20C(0.4282)
 H23(0.4203) H24(0.3177) H25(0.2388) H27(0.4718) H28A(0.5127) H28B(0.4231)
 H28C(0.4712) H29A(0.5924) H29B(0.5552) H29C(0.5553) H30(0.2446) H31A(0.1338)
 H31B(0.1618) H31C(0.141) H32A(0.246) H32B(0.3288) H32C(0.2836) H34(0.1053)
 H35(0.1585) H36(0.2022) H37(0.2925) H38(0.2197) H39(0.0817) H40(0.0737)
 H43(0.1239) H44(0.0143) H45(-0.0413) H47(0.2316) H48A(0.3152) H48B(0.2838)
 H48C(0.2503) H49A(0.2378) H49B(0.1686) H49C(0.1565) H50(0.0329) H51A(-0.083)
 H51B(-0.098) H51C(-0.0295) H52A(-0.077) H52B(-0.0178) H52C(-0.0898) H55(0.362)
 H56(0.2755) H57(0.1465) H59(0.3177) H60A(0.4403) H60B(0.4305) H60C(0.3796)
 H61A(0.3451) H61B(0.4114) H61C(0.4178) H62(0.0586) H63A(-0.0315) H63B(0.0386)
 H63C(0.0306) H64A(-0.0167) H64B(0.0468) H64C(0.0631)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.60278(12) 0.26139(11) 0.35061(8) 0.0166(3) Uani 1 1 d . . .
C2 C 0.73708(14) 0.38348(13) 0.45413(9) 0.0246(3) Uani 1 1 d . . .
H2 H 0.8044 0.4191 0.4913 0.029 Uiso 1 1 calc R . .
C3 C 0.64823(13) 0.40778(13) 0.44770(8) 0.0235(3) Uani 1 1 d . . .
H3 H 0.6422 0.4637 0.4795 0.028 Uiso 1 1 calc R . .
C4 C 0.49874(15) 0.13127(15) 0.14716(9) 0.0298(4) Uani 1 1 d . . .
H4 H 0.4591 0.1610 0.1218 0.036 Uiso 1 1 calc R . .
C5 C 0.45155(14) 0.02945(14) 0.16124(9) 0.0280(4) Uani 1 1 d . . .
H5 H 0.3736 -0.0182 0.1507 0.034 Uiso 1 1 calc R . .
C6 C 0.54389(16) 0.01134(14) 0.19462(9) 0.0299(4) Uani 1 1 d . . .
H6 H 0.5366 -0.0513 0.2072 0.036 Uiso 1 1 calc R . .
C7 C 0.64594(15) 0.10330(15) 0.20493(9) 0.0322(4) Uani 1 1 d . . .
H7 H 0.7193 0.1134 0.2251 0.039 Uiso 1 1 calc R . .
C8 C 0.61749(15) 0.17985(14) 0.17873(9) 0.0322(4) Uani 1 1 d . . .
H8 H 0.6690 0.2502 0.1820 0.039 Uiso 1 1 calc R . .
C9 C 0.78539(12) 0.24601(13) 0.38412(8) 0.0202(3) Uani 1 1 d . . .
C10 C 0.76506(13) 0.15624(13) 0.41229(8) 0.0226(3) Uani 1 1 d . . .
C11 C 0.84108(15) 0.11108(15) 0.40196(10) 0.0293(4) Uani 1 1 d . . .
H11 H 0.8301 0.0510 0.4198 0.035 Uiso 1 1 calc R . .
C12 C 0.93222(16) 0.15417(16) 0.36574(11) 0.0342(4) Uani 1 1 d . . .
H12 H 0.9813 0.1225 0.3590 0.041 Uiso 1 1 calc R . .
C13 C 0.95094(14) 0.24382(15) 0.33953(10) 0.0298(4) Uani 1 1 d . . .
H13 H 1.0128 0.2720 0.3154 0.036 Uiso 1 1 calc R . .
C14 C 0.87847(13) 0.29302(13) 0.34866(9) 0.0235(3) Uani 1 1 d . . .
C15 C 0.66884(14) 0.11131(14) 0.45570(9) 0.0260(3) Uani 1 1 d . . .
H15 H 0.6104 0.1343 0.4409 0.031 Uiso 1 1 calc R . .
C16 C 0.6108(2) -0.00951(17) 0.43582(16) 0.0548(6) Uani 1 1 d . . .
H16A H 0.5508 -0.0341 0.4645 0.082 Uiso 1 1 calc R . .
H16B H 0.6667 -0.0345 0.4484 0.082 Uiso 1 1 calc R . .
H16C H 0.5783 -0.0365 0.3820 0.082 Uiso 1 1 calc R . .
C17 C 0.71583(19) 0.1593(3) 0.54173(11) 0.0623(8) Uani 1 1 d . . .
H17A H 0.6550 0.1311 0.5692 0.093 Uiso 1 1 calc R . .
H17B H 0.7455 0.2355 0.5526 0.093 Uiso 1 1 calc R . .
H17C H 0.7766 0.1415 0.5574 0.093 Uiso 1 1 calc R . .
C18 C 0.90380(14) 0.39421(13) 0.32217(9) 0.0262(3) Uani 1 1 d . . .
H18 H 0.8357 0.4074 0.3220 0.031 Uiso 1 1 calc R . .
C19 C 0.92983(16) 0.38548(15) 0.24147(10) 0.0339(4) Uani 1 1 d . . .
H19A H 0.9450 0.4510 0.2272 0.051 Uiso 1 1 calc R . .
H19B H 0.8647 0.3278 0.2060 0.051 Uiso 1 1 calc R . .
H19C H 0.9961 0.3721 0.2405 0.051 Uiso 1 1 calc R . .
C20 C 1.00574(17) 0.48951(15) 0.37813(11) 0.0382(4) Uani 1 1 d . . .
H20A H 1.0209 0.5531 0.3610 0.057 Uiso 1 1 calc R . .
H20B H 1.0728 0.4771 0.3802 0.057 Uiso 1 1 calc R . .
H20C H 0.9873 0.4980 0.4282 0.057 Uiso 1 1 calc R . .
C21 C 0.46316(12) 0.34298(11) 0.36040(8) 0.0182(3) Uani 1 1 d . . .
C22 C 0.38096(13) 0.32234(12) 0.40752(9) 0.0204(3) Uani 1 1 d . . .
C23 C 0.29027(14) 0.34750(13) 0.38975(10) 0.0265(3) Uani 1 1 d . . .
H23 H 0.2349 0.3359 0.4203 0.032 Uiso 1 1 calc R . .
C24 C 0.28116(14) 0.38909(14) 0.32798(11) 0.0313(4) Uani 1 1 d . . .
H24 H 0.2207 0.4063 0.3177 0.038 Uiso 1 1 calc R . .
C25 C 0.36139(14) 0.40539(13) 0.28116(10) 0.0282(3) Uani 1 1 d . . .
H25 H 0.3529 0.4317 0.2388 0.034 Uiso 1 1 calc R . .
C26 C 0.45498(13) 0.38320(12) 0.29621(9) 0.0209(3) Uani 1 1 d . . .
C27 C 0.38620(14) 0.27330(13) 0.47467(9) 0.0237(3) Uani 1 1 d . . .
H27 H 0.4452 0.2478 0.4718 0.028 Uiso 1 1 calc R . .
C28 C 0.27066(15) 0.17751(14) 0.46997(10) 0.0313(4) Uani 1 1 d . . .
H28A H 0.2757 0.1475 0.5127 0.047 Uiso 1 1 calc R . .
H28B H 0.2528 0.1246 0.4231 0.047 Uiso 1 1 calc R . .
H28C H 0.2111 0.2004 0.4712 0.047 Uiso 1 1 calc R . .
C29 C 0.41951(18) 0.35450(15) 0.55150(10) 0.0360(4) Uani 1 1 d . . .
H29A H 0.4222 0.3207 0.5924 0.054 Uiso 1 1 calc R . .
H29B H 0.3633 0.3814 0.5552 0.054 Uiso 1 1 calc R . .
H29C H 0.4939 0.4124 0.5553 0.054 Uiso 1 1 calc R . .
C30 C 0.54455(14) 0.40457(13) 0.24573(9) 0.0248(3) Uani 1 1 d . . .
H30 H 0.5719 0.3499 0.2446 0.030 Uiso 1 1 calc R . .
C31 C 0.49584(19) 0.39500(17) 0.16290(10) 0.0403(4) Uani 1 1 d . . .
H31A H 0.5561 0.4091 0.1338 0.060 Uiso 1 1 calc R . .
H31B H 0.4655 0.4457 0.1618 0.060 Uiso 1 1 calc R . .
H31C H 0.4354 0.3241 0.1410 0.060 Uiso 1 1 calc R . .
C32 C 0.64870(17) 0.51229(17) 0.27911(11) 0.0448(5) Uani 1 1 d . . .
H32A H 0.7036 0.5231 0.2460 0.067 Uiso 1 1 calc R . .
H32B H 0.6837 0.5138 0.3288 0.067 Uiso 1 1 calc R . .
H32C H 0.6246 0.5679 0.2836 0.067 Uiso 1 1 calc R . .
C33 C 0.04939(12) -0.20516(11) 0.16646(8) 0.0169(3) Uani 1 1 d . . .
C34 C 0.00094(13) -0.38209(12) 0.12605(9) 0.0226(3) Uani 1 1 d . . .
H34 H 0.0057 -0.4446 0.1053 0.027 Uiso 1 1 calc R . .
C35 C -0.08705(14) -0.37500(12) 0.15520(9) 0.0231(3) Uani 1 1 d . . .
H35 H -0.1549 -0.4314 0.1585 0.028 Uiso 1 1 calc R . .
C36 C 0.01982(15) 0.02614(13) 0.19052(10) 0.0293(4) Uani 1 1 d . . .
H36 H -0.0533 0.0043 0.2022 0.035 Uiso 1 1 calc R . .
C37 C 0.12375(14) 0.09258(12) 0.24073(9) 0.0252(3) Uani 1 1 d . . .
H37 H 0.1327 0.1225 0.2925 0.030 Uiso 1 1 calc R . .
C38 C 0.21514(14) 0.10722(12) 0.19906(10) 0.0251(3) Uani 1 1 d . . .
H38 H 0.2936 0.1459 0.2197 0.030 Uiso 1 1 calc R . .
C39 C 0.16607(16) 0.05336(13) 0.12207(10) 0.0284(3) Uani 1 1 d . . .
H39 H 0.2052 0.0543 0.0817 0.034 Uiso 1 1 calc R . .
C40 C 0.04594(15) -0.00258(13) 0.11727(10) 0.0301(4) Uani 1 1 d . . .
H40 H -0.0074 -0.0502 0.0737 0.036 Uiso 1 1 calc R . .
C41 C 0.18710(13) -0.25824(12) 0.10176(9) 0.0207(3) Uani 1 1 d . . .
C42 C 0.27069(14) -0.28140(12) 0.13732(9) 0.0241(3) Uani 1 1 d . . .
C43 C 0.36453(15) -0.26992(15) 0.10232(11) 0.0327(4) Uani 1 1 d . . .
H43 H 0.4207 -0.2865 0.1239 0.039 Uiso 1 1 calc R . .
C44 C 0.37541(16) -0.23442(16) 0.03631(11) 0.0392(4) Uani 1 1 d . . .
H44 H 0.4392 -0.2262 0.0143 0.047 Uiso 1 1 calc R . .
C45 C 0.29211(16) -0.21103(15) 0.00277(10) 0.0336(4) Uani 1 1 d . . .
H45 H 0.3012 -0.1862 -0.0413 0.040 Uiso 1 1 calc R . .
C46 C 0.19475(15) -0.22395(12) 0.03367(9) 0.0249(3) Uani 1 1 d . . .
C47 C 0.26215(14) -0.32077(14) 0.21000(10) 0.0288(4) Uani 1 1 d . . .
H47 H 0.2000 -0.3112 0.2316 0.035 Uiso 1 1 calc R . .
C48 C 0.37344(16) -0.25839(16) 0.27047(11) 0.0366(4) Uani 1 1 d . . .
H48A H 0.3640 -0.2858 0.3152 0.055 Uiso 1 1 calc R . .
H48B H 0.3904 -0.1843 0.2838 0.055 Uiso 1 1 calc R . .
H48C H 0.4358 -0.2659 0.2503 0.055 Uiso 1 1 calc R . .
C49 C 0.23088(18) -0.43995(16) 0.19151(13) 0.0443(5) Uani 1 1 d . . .
H49A H 0.2256 -0.4638 0.2378 0.066 Uiso 1 1 calc R . .
H49B H 0.2894 -0.4515 0.1686 0.066 Uiso 1 1 calc R . .
H49C H 0.1580 -0.4793 0.1565 0.066 Uiso 1 1 calc R . .
C50 C 0.09937(16) -0.20617(14) -0.00666(9) 0.0295(4) Uani 1 1 d . . .
H50 H 0.0698 -0.1735 0.0329 0.035 Uiso 1 1 calc R . .
C51 C 0.1403(2) -0.13045(16) -0.05918(11) 0.0433(5) Uani 1 1 d . . .
H51A H 0.0763 -0.1223 -0.0830 0.065 Uiso 1 1 calc R . .
H51B H 0.1716 -0.1595 -0.0980 0.065 Uiso 1 1 calc R . .
H51C H 0.1987 -0.0621 -0.0295 0.065 Uiso 1 1 calc R . .
C52 C -0.00080(17) -0.31245(16) -0.05208(10) 0.0380(4) Uani 1 1 d . . .
H52A H -0.0602 -0.2993 -0.0770 0.057 Uiso 1 1 calc R . .
H52B H -0.0314 -0.3566 -0.0178 0.057 Uiso 1 1 calc R . .
H52C H 0.0264 -0.3481 -0.0898 0.057 Uiso 1 1 calc R . .
C53 C -0.13697(13) -0.23008(12) 0.20723(9) 0.0210(3) Uani 1 1 d . . .
C54 C -0.12583(13) -0.19359(13) 0.28608(9) 0.0245(3) Uani 1 1 d . . .
C55 C -0.20843(15) -0.16361(16) 0.30990(11) 0.0366(4) Uani 1 1 d . . .
H55 H -0.2047 -0.1407 0.3620 0.044 Uiso 1 1 calc R . .
C56 C -0.29561(16) -0.16703(18) 0.25807(13) 0.0444(5) Uani 1 1 d . . .
H56 H -0.3491 -0.1455 0.2755 0.053 Uiso 1 1 calc R . .
C57 C -0.30405(15) -0.20203(16) 0.18080(12) 0.0386(4) Uani 1 1 d . . .
H57 H -0.3631 -0.2036 0.1465 0.046 Uiso 1 1 calc R . .
C58 C -0.22533(14) -0.23522(13) 0.15308(10) 0.0271(3) Uani 1 1 d . . .
C59 C -0.02890(14) -0.18570(13) 0.34458(9) 0.0257(3) Uani 1 1 d . . .
H59 H 0.0313 -0.1899 0.3177 0.031 Uiso 1 1 calc R . .
C60 C 0.0236(2) -0.08021(16) 0.40420(12) 0.0459(5) Uani 1 1 d . . .
H60A H 0.0847 -0.0772 0.4403 0.069 Uiso 1 1 calc R . .
H60B H -0.0345 -0.0737 0.4305 0.069 Uiso 1 1 calc R . .
H60C H 0.0539 -0.0228 0.3796 0.069 Uiso 1 1 calc R . .
C61 C -0.07083(18) -0.27776(16) 0.38332(13) 0.0456(5) Uani 1 1 d . . .
H61A H -0.1036 -0.3443 0.3451 0.068 Uiso 1 1 calc R . .
H61B H -0.1283 -0.2738 0.4114 0.068 Uiso 1 1 calc R . .
H61C H -0.0070 -0.2731 0.4178 0.068 Uiso 1 1 calc R . .
C62 C -0.23662(15) -0.27447(15) 0.06750(10) 0.0324(4) Uani 1 1 d . . .
H62 H -0.1630 -0.2730 0.0586 0.039 Uiso 1 1 calc R . .
C63 C -0.26205(18) -0.20351(18) 0.02206(13) 0.0481(5) Uani 1 1 d . . .
H63A H -0.2683 -0.2312 -0.0315 0.072 Uiso 1 1 calc R . .
H63B H -0.2006 -0.1322 0.0386 0.072 Uiso 1 1 calc R . .
H63C H -0.3332 -0.2026 0.0306 0.072 Uiso 1 1 calc R . .
C64 C -0.33044(19) -0.38990(17) 0.03733(12) 0.0477(5) Uani 1 1 d . . .
H64A H -0.3356 -0.4128 -0.0167 0.072 Uiso 1 1 calc R . .
H64B H -0.4032 -0.3938 0.0468 0.072 Uiso 1 1 calc R . .
H64C H -0.3113 -0.4353 0.0631 0.072 Uiso 1 1 calc R . .
N1 N 0.70947(10) 0.29519(10) 0.39474(7) 0.0184(2) Uani 1 1 d . . .
N2 N 0.56700(10) 0.33361(10) 0.38453(7) 0.0172(2) Uani 1 1 d . . .
N3 N 0.08350(11) -0.27875(10) 0.13275(7) 0.0181(2) Uani 1 1 d . . .
N4 N -0.05711(10) -0.26735(10) 0.17932(7) 0.0183(2) Uani 1 1 d . . .
S1 S 0.39253(3) 0.07194(3) 0.333021(19) 0.01997(8) Uani 1 1 d . . .
S2 S 0.25682(3) -0.07030(3) 0.27452(2) 0.01976(8) Uani 1 1 d . . .
Ni1 Ni 0.52530(2) 0.14010(2) 0.267707(13) 0.01742(6) Uani 1 1 d . . .
Ni2 Ni 0.13115(2) -0.055433(19) 0.194645(14) 0.01697(6) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 N1 1.3711(18) . ?
C1 N2 1.3706(19) . ?
C1 Ni1 1.8828(14) . ?
C2 C3 1.340(2) . ?
C2 N1 1.3840(19) . ?
C3 N2 1.3875(19) . ?
C4 C5 1.402(3) . ?
C4 C8 1.407(3) . ?
C4 Ni1 2.1487(16) . ?
C5 C6 1.432(2) . ?
C5 Ni1 2.0916(15) . ?
C6 C7 1.386(3) . ?
C6 Ni1 2.1720(16) . ?
C7 C8 1.430(3) . ?
C7 Ni1 2.2046(16) . ?
C8 Ni1 2.1233(16) . ?
C9 C10 1.396(2) . ?
C9 C14 1.401(2) . ?
C9 N1 1.4399(18) . ?
C10 C11 1.398(2) . ?
C10 C15 1.519(2) . ?
C11 C12 1.381(3) . ?
C12 C13 1.378(3) . ?
C13 C14 1.397(2) . ?
C14 C18 1.518(2) . ?
C15 C16 1.514(3) . ?
C15 C17 1.530(3) . ?
C18 C19 1.528(2) . ?
C18 C20 1.533(2) . ?
C21 C22 1.404(2) . ?
C21 C26 1.401(2) . ?
C21 N2 1.4467(18) . ?
C22 C23 1.396(2) . ?
C22 C27 1.519(2) . ?
C23 C24 1.376(2) . ?
C24 C25 1.382(3) . ?
C25 C26 1.396(2) . ?
C26 C30 1.518(2) . ?
C27 C28 1.531(2) . ?
C27 C29 1.527(2) . ?
C30 C31 1.528(2) . ?
C30 C32 1.521(2) . ?
C33 N3 1.3700(19) . ?
C33 N4 1.3686(18) . ?
C33 Ni2 1.8795(15) . ?
C34 C35 1.341(2) . ?
C34 N3 1.3857(19) . ?
C35 N4 1.383(2) . ?
C36 C37 1.386(2) . ?
C36 C40 1.432(3) . ?
C36 Ni2 2.2088(16) . ?
C37 C38 1.434(2) . ?
C37 Ni2 2.1656(15) . ?
C38 C39 1.401(2) . ?
C38 Ni2 2.0884(15) . ?
C39 C40 1.412(3) . ?
C39 Ni2 2.1477(16) . ?
C40 Ni2 2.1312(16) . ?
C41 C42 1.396(2) . ?
C41 C46 1.405(2) . ?
C41 N3 1.4494(19) . ?
C42 C43 1.395(2) . ?
C42 C47 1.519(2) . ?
C43 C44 1.379(3) . ?
C44 C45 1.380(3) . ?
C45 C46 1.392(2) . ?
C46 C50 1.514(2) . ?
C47 C48 1.530(2) . ?
C47 C49 1.531(3) . ?
C50 C51 1.532(2) . ?
C50 C52 1.532(3) . ?
C53 C54 1.398(2) . ?
C53 C58 1.404(2) . ?
C53 N4 1.4447(19) . ?
C54 C55 1.391(2) . ?
C54 C59 1.517(2) . ?
C55 C56 1.378(3) . ?
C56 C57 1.374(3) . ?
C57 C58 1.395(3) . ?
C58 C62 1.518(2) . ?
C59 C60 1.513(2) . ?
C59 C61 1.524(3) . ?
C62 C63 1.530(3) . ?
C62 C64 1.533(3) . ?
S1 S2 2.0476(5) . ?
S1 Ni1 2.1800(4) . ?
S2 Ni2 2.1797(4) . ?

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 C1 Ni1 126.98(11) . . ?
N2 C1 N1 102.87(12) . . ?
N2 C1 Ni1 130.06(11) . . ?
C3 C2 N1 106.82(13) . . ?
C2 C3 N2 106.89(13) . . ?
C5 C4 C8 106.94(16) . . ?
C5 C4 Ni1 68.50(9) . . ?
C8 C4 Ni1 69.79(9) . . ?
C4 C5 C6 108.36(15) . . ?
C4 C5 Ni1 72.91(9) . . ?
C6 C5 Ni1 73.43(9) . . ?
C5 C6 Ni1 67.36(9) . . ?
C7 C6 C5 108.17(16) . . ?
C7 C6 Ni1 72.83(9) . . ?
C6 C7 C8 107.31(15) . . ?
C6 C7 Ni1 70.27(9) . . ?
C8 C7 Ni1 67.66(9) . . ?
C4 C8 C7 108.83(16) . . ?
C4 C8 Ni1 71.75(9) . . ?
C7 C8 Ni1 73.82(10) . . ?
C10 C9 C14 123.28(14) . . ?
C10 C9 N1 118.31(13) . . ?
C14 C9 N1 118.37(14) . . ?
C9 C10 C11 116.97(15) . . ?
C9 C10 C15 122.46(14) . . ?
C11 C10 C15 120.51(15) . . ?
C12 C11 C10 121.13(16) . . ?
C13 C12 C11 120.50(15) . . ?
C12 C13 C14 121.05(16) . . ?
C9 C14 C18 122.94(14) . . ?
C13 C14 C9 117.05(15) . . ?
C13 C14 C18 119.99(15) . . ?
C10 C15 C17 109.46(15) . . ?
C16 C15 C10 112.49(14) . . ?
C16 C15 C17 111.98(19) . . ?
C14 C18 C19 112.48(14) . . ?
C14 C18 C20 110.11(14) . . ?
C19 C18 C20 109.40(14) . . ?
C22 C21 N2 117.97(13) . . ?
C26 C21 C22 122.95(14) . . ?
C26 C21 N2 118.70(13) . . ?
C21 C22 C27 123.08(13) . . ?
C23 C22 C21 117.07(14) . . ?
C23 C22 C27 119.84(14) . . ?
C24 C23 C22 121.29(15) . . ?
C23 C24 C25 120.35(15) . . ?
C24 C25 C26 121.29(15) . . ?
C21 C26 C30 122.18(14) . . ?
C25 C26 C21 116.99(14) . . ?
C25 C26 C30 120.81(14) . . ?
C22 C27 C28 110.66(13) . . ?
C22 C27 C29 111.95(14) . . ?
C29 C27 C28 109.87(14) . . ?
C26 C30 C31 113.22(14) . . ?
C26 C30 C32 111.61(13) . . ?
C32 C30 C31 110.52(15) . . ?
N3 C33 Ni2 129.09(11) . . ?
N4 C33 N3 103.02(12) . . ?
N4 C33 Ni2 127.78(11) . . ?
C35 C34 N3 107.07(13) . . ?
C34 C35 N4 106.61(13) . . ?
C37 C36 C40 107.30(15) . . ?
C37 C36 Ni2 69.84(9) . . ?
C40 C36 Ni2 67.83(9) . . ?
C36 C37 C38 108.23(14) . . ?
C36 C37 Ni2 73.22(9) . . ?
C38 C37 Ni2 67.42(8) . . ?
C37 C38 Ni2 73.23(9) . . ?
C39 C38 C37 108.40(15) . . ?
C39 C38 Ni2 73.00(9) . . ?
C38 C39 C40 107.01(15) . . ?
C38 C39 Ni2 68.42(9) . . ?
C40 C39 Ni2 70.10(9) . . ?
C36 C40 Ni2 73.70(9) . . ?
C39 C40 C36 108.71(15) . . ?
C39 C40 Ni2 71.36(9) . . ?
C42 C41 C46 122.77(14) . . ?
C42 C41 N3 118.65(13) . . ?
C46 C41 N3 118.38(14) . . ?
C41 C42 C47 123.27(14) . . ?
C43 C42 C41 117.37(15) . . ?
C43 C42 C47 119.34(15) . . ?
C44 C43 C42 121.10(17) . . ?
C43 C44 C45 120.34(16) . . ?
C44 C45 C46 121.25(17) . . ?
C41 C46 C50 121.85(14) . . ?
C45 C46 C41 117.12(16) . . ?
C45 C46 C50 120.97(15) . . ?
C42 C47 C48 112.41(14) . . ?
C42 C47 C49 110.29(15) . . ?
C48 C47 C49 109.84(15) . . ?
C46 C50 C51 113.37(16) . . ?
C46 C50 C52 110.94(14) . . ?
C52 C50 C51 109.91(15) . . ?
C54 C53 C58 122.75(14) . . ?
C54 C53 N4 119.46(14) . . ?
C58 C53 N4 117.76(14) . . ?
C53 C54 C59 122.82(14) . . ?
C55 C54 C53 117.00(15) . . ?
C55 C54 C59 120.18(15) . . ?
C56 C55 C54 121.53(17) . . ?
C57 C56 C55 120.41(17) . . ?
C56 C57 C58 120.99(17) . . ?
C53 C58 C62 122.48(15) . . ?
C57 C58 C53 117.29(16) . . ?
C57 C58 C62 120.23(16) . . ?
C54 C59 C61 111.19(14) . . ?
C60 C59 C54 111.16(15) . . ?
C60 C59 C61 110.01(16) . . ?
C58 C62 C63 112.40(17) . . ?
C58 C62 C64 111.13(15) . . ?
C63 C62 C64 109.49(15) . . ?
C1 N1 C2 111.80(12) . . ?
C1 N1 C9 125.95(12) . . ?
C2 N1 C9 122.23(12) . . ?
C1 N2 C3 111.60(12) . . ?
C1 N2 C21 128.60(12) . . ?
C3 N2 C21 119.72(12) . . ?
C33 N3 C34 111.41(12) . . ?
C33 N3 C41 127.35(12) . . ?
C34 N3 C41 121.12(12) . . ?
C33 N4 C35 111.88(12) . . ?
C33 N4 C53 126.12(12) . . ?
C35 N4 C53 121.73(12) . . ?
S2 S1 Ni1 114.63(2) . . ?
S1 S2 Ni2 114.40(2) . . ?
C1 Ni1 C4 128.99(7) . . ?
C1 Ni1 C5 167.53(7) . . ?
C1 Ni1 C6 143.56(7) . . ?
C1 Ni1 C7 112.04(6) . . ?
C1 Ni1 C8 104.50(6) . . ?
C1 Ni1 S1 89.34(4) . . ?
C4 Ni1 C6 64.27(7) . . ?
C4 Ni1 C7 64.00(7) . . ?
C4 Ni1 S1 126.56(5) . . ?
C5 Ni1 C4 38.59(7) . . ?
C5 Ni1 C6 39.20(7) . . ?
C5 Ni1 C7 64.12(6) . . ?
C5 Ni1 C8 64.77(6) . . ?
C5 Ni1 S1 100.64(5) . . ?
C6 Ni1 C7 36.90(7) . . ?
C6 Ni1 S1 108.81(5) . . ?
C8 Ni1 C4 38.47(7) . . ?
C8 Ni1 C6 63.72(7) . . ?
C8 Ni1 C7 38.52(7) . . ?
C8 Ni1 S1 164.52(5) . . ?
S1 Ni1 C7 141.50(5) . . ?
C33 Ni2 C36 113.77(6) . . ?
C33 Ni2 C37 145.57(6) . . ?
C33 Ni2 C38 166.92(6) . . ?
C33 Ni2 C39 128.36(6) . . ?
C33 Ni2 C40 105.13(6) . . ?
C33 Ni2 S2 88.33(4) . . ?
C37 Ni2 C36 36.94(6) . . ?
C37 Ni2 S2 108.51(5) . . ?
C38 Ni2 C36 64.19(6) . . ?
C38 Ni2 C37 39.36(6) . . ?
C38 Ni2 C39 38.59(7) . . ?
C38 Ni2 C40 64.80(6) . . ?
C38 Ni2 S2 100.86(5) . . ?
C39 Ni2 C36 64.06(7) . . ?
C39 Ni2 C37 64.43(6) . . ?
C39 Ni2 S2 127.08(5) . . ?
C40 Ni2 C36 38.48(7) . . ?
C40 Ni2 C37 63.78(6) . . ?
C40 Ni2 C39 38.53(7) . . ?
C40 Ni2 S2 164.98(5) . . ?
S2 Ni2 C36 141.04(5) . . ?

_database_code_depnum_ccdc_archive 'CCDC 995932'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_6-Se
_audit_creation_date             2013-12-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C64 H82 N4 Ni2 Se2, C6 H14'
_chemical_formula_sum            'C70 H96 N4 Ni2 Se2'
_chemical_formula_weight         1268.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C64 H82 N4 Ni2 Se2'
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'
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'
Se Se -0.7943 1.1372 '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 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.5580(3)
_cell_length_b                   20.1611(2)
_cell_length_c                   16.7962(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.1920(10)
_cell_angle_gamma                90
_cell_volume                     6584.28(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18301
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      73.4600
_cell_measurement_theta_min      3.1520
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.282
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32467
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.481
_diffrn_reflns_theta_min         3.158
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector_area_resol_mean 10.3546
_diffrn_measured_fraction_theta_full 0.9918
_diffrn_measured_fraction_theta_max 0.9636
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0762822000
_diffrn_orient_matrix_UB_12      0.0415948000
_diffrn_orient_matrix_UB_13      0.0040683000
_diffrn_orient_matrix_UB_21      0.0395762000
_diffrn_orient_matrix_UB_22      0.0589568000
_diffrn_orient_matrix_UB_23      -0.0333559000
_diffrn_orient_matrix_UB_31      -0.0336252000
_diffrn_orient_matrix_UB_32      -0.0252191000
_diffrn_orient_matrix_UB_33      -0.0716979000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10916
_reflns_number_total             12810
_reflns_odcompleteness_completeness 99.18
_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 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49)'
_computing_data_collection       
'CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         12810
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0296
_refine_ls_restrained_S_all      1.022
_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)+(0.0345P)²+3.4382P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0759
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H2(0.023) H3(0.022) H4(0.029) H5(0.029) H6(0.03) H7(0.029)
 H8(0.03) H11(0.027) H12(0.028) H13(0.026) H15(0.025) H16A(0.041) H16B(0.041)
 H16C(0.041) H17A(0.046) H17B(0.046) H17C(0.046) H18(0.027) H19A(0.045)
 H19B(0.045) H19C(0.045) H20A(0.052) H20B(0.052) H20C(0.052) H23(0.027)
 H24(0.031) H25(0.028) H27(0.029) H28A(0.055) H28B(0.055) H28C(0.055)
 H29A(0.05) H29B(0.05) H29C(0.05) H30(0.024) H31A(0.044) H31B(0.044)
 H31C(0.044) H32A(0.04) H32B(0.04) H32C(0.04) H34(0.028) H35(0.026) H36(0.028)
 H37(0.03) H38(0.027) H39(0.027) H40(0.028) H43(0.034) H44(0.038) H45(0.035)
 H47(0.034) H48A(0.072) H48B(0.072) H48C(0.072) H49A(0.066) H49B(0.066)
 H49C(0.066) H50(0.034) H51A(0.059) H51B(0.059) H51C(0.059) H52A(0.064)
 H52B(0.064) H52C(0.064) H55(0.036) H56(0.041) H57(0.038) H59(0.033)
 H60A(0.054) H60B(0.054) H60C(0.054) H61A(0.072) H61B(0.072) H61C(0.072)
 H62(0.041) H63A(0.079) H63B(0.079) H63C(0.079) H64A(0.072) H64B(0.072)
 H64C(0.072) H10A(0.11) H10B(0.11) H10C(0.11) H10D(0.072) H10E(0.072)
 H10F(0.071) H10G(0.071) H10H(0.077) H10I(0.077) H10J(0.11) H10K(0.11)
 H10L(0.157) H10M(0.157) H10N(0.157)
 Fixed X: H2(0.8183) H3(0.764) H4(0.9349) H5(0.8451) H6(0.8135) H7(0.891)
 H8(0.9579) H11(0.8716) H12(0.9882) H13(1.0347) H15(0.7467) H16A(0.7002)
 H16B(0.7706) H16C(0.7649) H17A(0.6925) H17B(0.751) H17C(0.7633) H18(0.9448)
 H19A(1.0631) H19B(1.0387) H19C(1.0784) H20A(1.0085) H20B(1.0194) H20C(0.9455)
 H23(0.8296) H24(0.7155) H25(0.6316) H27(0.8963) H28A(0.9854) H28B(0.9345)
 H28C(0.9252) H29A(0.963) H29B(0.8885) H29C(0.9089) H30(0.6561) H31A(0.5426)
 H31B(0.5939) H31C(0.5574) H32A(0.5732) H32B(0.5912) H32C(0.6458) H34(0.5598)
 H35(0.6816) H36(0.7196) H37(0.5905) H38(0.5604) H39(0.6705) H40(0.7699)
 H43(0.3825) H44(0.3485) H45(0.4228) H47(0.5477) H48A(0.4874) H48B(0.493)
 H48C(0.424) H49A(0.4851) H49B(0.4225) H49C(0.4915) H50(0.599) H51A(0.5842)
 H51B(0.5071) H51C(0.5659) H52A(0.5699) H52B(0.5417) H52C(0.4917) H55(0.8789)
 H56(0.9524) H57(0.9108) H59(0.6956) H60A(0.73) H60B(0.8075) H60C(0.7614)
 H61A(0.7085) H61B(0.7229) H61C(0.7844) H62(0.7362) H63A(0.8055) H63B(0.8255)
 H63C(0.8717) H64A(0.762) H64B(0.8242) H64C(0.7488) H10A(0.5983) H10B(0.6341)
 H10C(0.632) H10D(0.7045) H10E(0.7023) H10F(0.7647) H10G(0.7604) H10H(0.8331)
 H10I(0.8346) H10J(0.8896) H10K(0.8923) H10L(0.9987) H10M(0.9668) H10N(0.9642)
 Fixed Y: H2(-0.2749) H3(-0.2802) H4(-0.0187) H5(0.0684) H6(0.0848) H7(0.0137)
 H8(-0.0585) H11(-0.0731) H12(-0.0899) H13(-0.1487) H15(-0.1206) H16A(-0.0352)
 H16B(-0.0268) H16C(-0.0093) H17A(-0.153) H17B(-0.2031) H17C(-0.1502) H18(-
 0.2037) H19A(-0.2019) H19B(-0.1307) H19C(-0.1752) H20A(-0.3008) H20B(-0.2783)
 H20C(-0.2963) H23(-0.1417) H24(-0.1463) H25(-0.1617) H27(-0.1448) H28A(-
 0.1237) H28B(-0.1332) H28C(-0.0731) H29A(-0.2356) H29B(-0.2583) H29C(-0.2514)
 H30(-0.1787) H31A(-0.1432) H31B(-0.0883) H31C(-0.1345) H32A(-0.2611) H32B(-
 0.2576) H32C(-0.284) H34(0.2589) H35(0.2475) H36(0.092) H37(0.1039)
 H38(0.2184) H39(0.2766) H40(0.2026) H43(0.135) H44(0.2363) H45(0.325)
 H47(0.0957) H48A(-0.0028) H48B(0.0388) H48C(0.0379) H49A(0.052) H49B(0.0974)
 H49C(0.1292) H50(0.3203) H51A(0.4078) H51B(0.3875) H51C(0.3399) H52A(0.4248)
 H52B(0.3686) H52C(0.4057) H55(0.0911) H56(0.1638) H57(0.2534) H59(0.094) H60A(-
 0.0125) H60B(0.0082) H60C(0.0041) H61A(0.075) H61B(0.1497) H61C(0.1011)
 H62(0.2917) H63A(0.3645) H63B(0.2911) H63C(0.3329) H64A(0.3951) H64B(0.3631)
 H64C(0.3417) H10A(-0.0312) H10B(-0.1003) H10C(-0.0495) H10D(-0.0292)
 H10E(0.0216) H10F(-0.103) H10G(-0.0546) H10H(0.018) H10I(-0.0264) H10J(-
 0.0645) H10K(-0.1075) H10L(-0.057) H10M(-0.0297) H10N(0.0133)
 Fixed Z: H2(-0.02) H3(0.1049) H4(-0.0184) H5(-0.0222) H6(0.1183) H7(0.2106)
 H8(0.1248) H11(-0.2213) H12(-0.1985) H13(-0.0881) H15(-0.0928) H16A(-0.1762)
 H16B(-0.2118) H16C(-0.1218) H17A(-0.2186) H17B(-0.1888) H17C(-0.2542)
 H18(0.0729) H19A(0.1154) H19B(0.0877) H19C(0.0315) H20A(0.0552) H20B(-0.0318)
 H20C(-0.0107) H23(0.3759) H24(0.3983) H25(0.2936) H27(0.1897) H28A(0.2912)
 H28B(0.3563) H28C(0.2969) H29A(0.2393) H29B(0.2067) H29C(0.2992) H30(0.0878)
 H31A(0.0947) H31B(0.1302) H31C(0.1877) H32A(0.1044) H32B(0.1976) H32C(0.1435)
 H34(0.3008) H35(0.3506) H36(-0.0425) H37(-0.0669) H38(-0.0289) H39(0.0238)
 H40(-0.0014) H43(0.0931) H44(0.0401) H45(0.0488) H47(0.1906) H48A(0.1595)
 H48B(0.0816) H48C(0.121) H49A(0.2902) H49B(0.2602) H49C(0.2983) H50(0.1297)
 H51A(0.0369) H51B(0.0153) H51C(-0.0058) H52A(0.1771) H52B(0.2293) H52C(0.1649)
 H55(0.3392) H56(0.2871) H57(0.2128) H59(0.304) H60A(0.3478) H60B(0.3503)
 H60C(0.2681) H61A(0.4432) H61B(0.4251) H61C(0.4487) H62(0.155) H63A(0.0914)
 H63B(0.0738) H63C(0.1373) H64A(0.2162) H64B(0.2694) H64C(0.2806) H10A(0.5734)
 H10B(0.5666) H10C(0.4957) H10D(0.6463) H10E(0.5757) H10F(0.5764) H10G(0.5034)
 H10H(0.5739) H10I(0.6504) H10J(0.5114) H10K(0.5892) H10L(0.5822) H10M(0.6574)
 H10N(0.5794)
;
_atom_sites_solution_hydrogens   geom
_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
C1 C 0.81343(9) -0.13517(9) 0.06648(11) 0.0150(4) Uani 1 1 d . . . . .
C2 C 0.81199(10) -0.23980(9) 0.01447(12) 0.0192(4) Uani 1 1 d . . . . .
H2 H 0.8183 -0.2749 -0.0200 0.023 Uiso 1 1 calc R U . . .
C3 C 0.78218(10) -0.24261(9) 0.08291(11) 0.0187(4) Uani 1 1 d . . . . .
H3 H 0.7640 -0.2802 0.1049 0.022 Uiso 1 1 calc R U . . .
C4 C 0.91420(10) -0.00285(10) 0.02518(12) 0.0242(4) Uani 1 1 d . . . . .
H4 H 0.9349 -0.0187 -0.0184 0.029 Uiso 1 1 calc R U . . .
C5 C 0.86425(11) 0.04597(10) 0.02323(13) 0.0245(4) Uani 1 1 d . . . . .
H5 H 0.8451 0.0684 -0.0222 0.029 Uiso 1 1 calc R U . . .
C6 C 0.84699(11) 0.05593(10) 0.10328(13) 0.0249(4) Uani 1 1 d . . . . .
H6 H 0.8135 0.0848 0.1183 0.030 Uiso 1 1 calc R U . . .
C7 C 0.88910(10) 0.01489(10) 0.15501(13) 0.0242(4) Uani 1 1 d . . . . .
H7 H 0.8910 0.0137 0.2106 0.029 Uiso 1 1 calc R U . . .
C8 C 0.92818(10) -0.02442(10) 0.10670(13) 0.0247(4) Uani 1 1 d . . . . .
H8 H 0.9579 -0.0585 0.1248 0.030 Uiso 1 1 calc R U . . .
C9 C 0.87496(9) -0.15228(9) -0.05419(11) 0.0160(4) Uani 1 1 d . . . . .
C10 C 0.84525(10) -0.11901(10) -0.12212(11) 0.0184(4) Uani 1 1 d . . . . .
C11 C 0.88960(10) -0.09597(10) -0.17566(12) 0.0223(4) Uani 1 1 d . . . . .
H11 H 0.8716 -0.0731 -0.2213 0.027 Uiso 1 1 calc R U . . .
C12 C 0.95965(10) -0.10635(10) -0.16236(12) 0.0233(4) Uani 1 1 d . . . . .
H12 H 0.9882 -0.0899 -0.1985 0.028 Uiso 1 1 calc R U . . .
C13 C 0.98759(10) -0.14108(10) -0.09575(12) 0.0218(4) Uani 1 1 d . . . . .
H13 H 1.0347 -0.1487 -0.0881 0.026 Uiso 1 1 calc R U . . .
C14 C 0.94566(10) -0.16494(10) -0.03967(11) 0.0189(4) Uani 1 1 d . . . . .
C15 C 0.76843(10) -0.10984(10) -0.14117(11) 0.0205(4) Uani 1 1 d . . . . .
H15 H 0.7467 -0.1206 -0.0928 0.025 Uiso 1 1 calc R U . . .
C16 C 0.74923(11) -0.03867(11) -0.16492(13) 0.0273(5) Uani 1 1 d . . . . .
H16A H 0.7002 -0.0352 -0.1762 0.041 Uiso 1 1 calc R U . . .
H16B H 0.7706 -0.0268 -0.2118 0.041 Uiso 1 1 calc R U . . .
H16C H 0.7649 -0.0093 -0.1218 0.041 Uiso 1 1 calc R U . . .
C17 C 0.74129(11) -0.15857(11) -0.20677(14) 0.0305(5) Uani 1 1 d . . . . .
H17A H 0.6925 -0.1530 -0.2186 0.046 Uiso 1 1 calc R U . . .
H17B H 0.7510 -0.2031 -0.1888 0.046 Uiso 1 1 calc R U . . .
H17C H 0.7633 -0.1502 -0.2542 0.046 Uiso 1 1 calc R U . . .
C18 C 0.97731(10) -0.20414(10) 0.03238(12) 0.0226(4) Uani 1 1 d . . . . .
H18 H 0.9448 -0.2037 0.0729 0.027 Uiso 1 1 calc R U . . .
C19 C 1.04576(11) -0.17525(11) 0.07030(13) 0.0299(5) Uani 1 1 d . . . . .
H19A H 1.0631 -0.2019 0.1154 0.045 Uiso 1 1 calc R U . . .
H19B H 1.0387 -0.1307 0.0877 0.045 Uiso 1 1 calc R U . . .
H19C H 1.0784 -0.1752 0.0315 0.045 Uiso 1 1 calc R U . . .
C20 C 0.98873(12) -0.27667(11) 0.00910(15) 0.0348(5) Uani 1 1 d . . . . .
H20A H 1.0085 -0.3008 0.0552 0.052 Uiso 1 1 calc R U . . .
H20B H 1.0194 -0.2783 -0.0318 0.052 Uiso 1 1 calc R U . . .
H20C H 0.9455 -0.2963 -0.0107 0.052 Uiso 1 1 calc R U . . .
C21 C 0.76365(10) -0.16558(9) 0.19359(11) 0.0161(4) Uani 1 1 d . . . . .
C22 C 0.81603(10) -0.15679(9) 0.25649(11) 0.0189(4) Uani 1 1 d . . . . .
C23 C 0.79618(11) -0.14876(10) 0.33305(12) 0.0227(4) Uani 1 1 d . . . . .
H23 H 0.8296 -0.1417 0.3759 0.027 Uiso 1 1 calc R U . . .
C24 C 0.72761(11) -0.15111(10) 0.34661(12) 0.0255(5) Uani 1 1 d . . . . .
H24 H 0.7155 -0.1463 0.3983 0.031 Uiso 1 1 calc R U . . .
C25 C 0.67748(11) -0.16047(10) 0.28371(12) 0.0231(4) Uani 1 1 d . . . . .
H25 H 0.6316 -0.1617 0.2936 0.028 Uiso 1 1 calc R U . . .
C26 C 0.69371(10) -0.16815(9) 0.20543(11) 0.0183(4) Uani 1 1 d . . . . .
C27 C 0.89165(10) -0.16108(10) 0.24376(12) 0.0239(4) Uani 1 1 d . . . . .
H27 H 0.8963 -0.1448 0.1897 0.029 Uiso 1 1 calc R U . . .
C28 C 0.93855(12) -0.11881(13) 0.30250(14) 0.0367(6) Uani 1 1 d . . . . .
H28A H 0.9854 -0.1237 0.2912 0.055 Uiso 1 1 calc R U . . .
H28B H 0.9345 -0.1332 0.3563 0.055 Uiso 1 1 calc R U . . .
H28C H 0.9252 -0.0731 0.2969 0.055 Uiso 1 1 calc R U . . .
C29 C 0.91521(11) -0.23330(12) 0.24760(15) 0.0332(5) Uani 1 1 d . . . . .
H29A H 0.9630 -0.2356 0.2393 0.050 Uiso 1 1 calc R U . . .
H29B H 0.8885 -0.2583 0.2067 0.050 Uiso 1 1 calc R U . . .
H29C H 0.9089 -0.2514 0.2992 0.050 Uiso 1 1 calc R U . . .
C30 C 0.63666(10) -0.18193(10) 0.13902(12) 0.0199(4) Uani 1 1 d . . . . .
H30 H 0.6561 -0.1787 0.0878 0.024 Uiso 1 1 calc R U . . .
C31 C 0.57706(10) -0.13237(11) 0.13781(14) 0.0291(5) Uani 1 1 d . . . . .
H31A H 0.5426 -0.1432 0.0947 0.044 Uiso 1 1 calc R U . . .
H31B H 0.5939 -0.0883 0.1302 0.044 Uiso 1 1 calc R U . . .
H31C H 0.5574 -0.1345 0.1877 0.044 Uiso 1 1 calc R U . . .
C32 C 0.60913(11) -0.25282(11) 0.14687(13) 0.0270(5) Uani 1 1 d . . . . .
H32A H 0.5732 -0.2611 0.1044 0.040 Uiso 1 1 calc R U . . .
H32B H 0.5912 -0.2576 0.1976 0.040 Uiso 1 1 calc R U . . .
H32C H 0.6458 -0.2840 0.1435 0.040 Uiso 1 1 calc R U . . .
C33 C 0.64714(9) 0.19011(9) 0.17495(11) 0.0155(4) Uani 1 1 d . . . . .
C34 C 0.59416(10) 0.24025(10) 0.27362(12) 0.0230(4) Uani 1 1 d . . . . .
H34 H 0.5598 0.2589 0.3008 0.028 Uiso 1 1 calc R U . . .
C35 C 0.66078(10) 0.23402(10) 0.30088(11) 0.0218(4) Uani 1 1 d . . . . .
H35 H 0.6816 0.2475 0.3506 0.026 Uiso 1 1 calc R U . . .
C36 C 0.69489(11) 0.13046(11) -0.03497(11) 0.0234(4) Uani 1 1 d . . . . .
H36 H 0.7196 0.0920 -0.0425 0.028 Uiso 1 1 calc R U . . .
C37 C 0.62136(11) 0.13677(11) -0.04758(12) 0.0246(4) Uani 1 1 d . . . . .
H37 H 0.5905 0.1039 -0.0669 0.030 Uiso 1 1 calc R U . . .
C38 C 0.60450(11) 0.20062(10) -0.02588(11) 0.0227(4) Uani 1 1 d . . . . .
H38 H 0.5604 0.2184 -0.0289 0.027 Uiso 1 1 calc R U . . .
C39 C 0.66720(11) 0.23422(10) 0.00199(11) 0.0228(4) Uani 1 1 d . . . . .
H39 H 0.6705 0.2766 0.0238 0.027 Uiso 1 1 calc R U . . .
C40 C 0.72346(11) 0.19188(11) -0.00934(11) 0.0233(4) Uani 1 1 d . . . . .
H40 H 0.7699 0.2026 -0.0014 0.028 Uiso 1 1 calc R U . . .
C41 C 0.52113(9) 0.21780(10) 0.14786(11) 0.0186(4) Uani 1 1 d . . . . .
C42 C 0.47744(10) 0.16267(10) 0.14243(12) 0.0221(4) Uani 1 1 d . . . . .
C43 C 0.41255(11) 0.17085(12) 0.09948(13) 0.0285(5) Uani 1 1 d . . . . .
H43 H 0.3825 0.1350 0.0931 0.034 Uiso 1 1 calc R U . . .
C44 C 0.39253(11) 0.23139(12) 0.06644(13) 0.0320(5) Uani 1 1 d . . . . .
H44 H 0.3485 0.2363 0.0401 0.038 Uiso 1 1 calc R U . . .
C45 C 0.43702(11) 0.28469(12) 0.07193(12) 0.0290(5) Uani 1 1 d . . . . .
H45 H 0.4228 0.3250 0.0488 0.035 Uiso 1 1 calc R U . . .
C46 C 0.50325(10) 0.27894(10) 0.11187(11) 0.0218(4) Uani 1 1 d . . . . .
C47 C 0.49737(11) 0.09724(11) 0.18261(14) 0.0282(5) Uani 1 1 d . . . . .
H47 H 0.5477 0.0957 0.1906 0.034 Uiso 1 1 calc R U . . .
C48 C 0.47319(14) 0.03717(12) 0.13140(19) 0.0482(7) Uani 1 1 d . . . . .
H48A H 0.4874 -0.0028 0.1595 0.072 Uiso 1 1 calc R U . . .
H48B H 0.4930 0.0388 0.0816 0.072 Uiso 1 1 calc R U . . .
H48C H 0.4240 0.0379 0.1210 0.072 Uiso 1 1 calc R U . . .
C49 C 0.47173(14) 0.09362(13) 0.26558(16) 0.0440(7) Uani 1 1 d . . . . .
H49A H 0.4851 0.0520 0.2902 0.066 Uiso 1 1 calc R U . . .
H49B H 0.4225 0.0974 0.2602 0.066 Uiso 1 1 calc R U . . .
H49C H 0.4915 0.1292 0.2983 0.066 Uiso 1 1 calc R U . . .
C50 C 0.55254(12) 0.33746(11) 0.11452(13) 0.0282(5) Uani 1 1 d . . . . .
H50 H 0.5990 0.3203 0.1297 0.034 Uiso 1 1 calc R U . . .
C51 C 0.55243(13) 0.37132(12) 0.03253(15) 0.0392(6) Uani 1 1 d . . . . .
H51A H 0.5842 0.4078 0.0369 0.059 Uiso 1 1 calc R U . . .
H51B H 0.5071 0.3875 0.0153 0.059 Uiso 1 1 calc R U . . .
H51C H 0.5659 0.3399 -0.0058 0.059 Uiso 1 1 calc R U . . .
C52 C 0.53756(14) 0.38893(12) 0.17729(16) 0.0425(6) Uani 1 1 d . . . . .
H52A H 0.5699 0.4248 0.1771 0.064 Uiso 1 1 calc R U . . .
H52B H 0.5417 0.3686 0.2293 0.064 Uiso 1 1 calc R U . . .
H52C H 0.4917 0.4057 0.1649 0.064 Uiso 1 1 calc R U . . .
C53 C 0.76574(10) 0.19051(10) 0.25026(11) 0.0179(4) Uani 1 1 d . . . . .
C54 C 0.78979(10) 0.13523(10) 0.29517(11) 0.0214(4) Uani 1 1 d . . . . .
C55 C 0.86102(11) 0.12688(11) 0.30877(13) 0.0302(5) Uani 1 1 d . . . . .
H55 H 0.8789 0.0911 0.3392 0.036 Uiso 1 1 calc R U . . .
C56 C 0.90517(11) 0.17072(12) 0.27797(14) 0.0338(5) Uani 1 1 d . . . . .
H56 H 0.9524 0.1638 0.2871 0.041 Uiso 1 1 calc R U . . .
C57 C 0.88018(11) 0.22463(12) 0.23383(14) 0.0319(5) Uani 1 1 d . . . . .
H57 H 0.9108 0.2534 0.2128 0.038 Uiso 1 1 calc R U . . .
C58 C 0.80984(11) 0.23684(11) 0.22002(12) 0.0238(4) Uani 1 1 d . . . . .
C59 C 0.74190(12) 0.08805(10) 0.33188(12) 0.0278(5) Uani 1 1 d . . . . .
H59 H 0.6956 0.0940 0.3040 0.033 Uiso 1 1 calc R U . . .
C60 C 0.76207(14) 0.01519(11) 0.32374(14) 0.0359(5) Uani 1 1 d . . . . .
H60A H 0.7300 -0.0125 0.3478 0.054 Uiso 1 1 calc R U . . .
H60B H 0.8075 0.0082 0.3503 0.054 Uiso 1 1 calc R U . . .
H60C H 0.7614 0.0041 0.2681 0.054 Uiso 1 1 calc R U . . .
C61 C 0.73917(16) 0.10505(13) 0.42049(14) 0.0478(7) Uani 1 1 d . . . . .
H61A H 0.7085 0.0750 0.4432 0.072 Uiso 1 1 calc R U . . .
H61B H 0.7229 0.1497 0.4251 0.072 Uiso 1 1 calc R U . . .
H61C H 0.7844 0.1011 0.4487 0.072 Uiso 1 1 calc R U . . .
C62 C 0.78300(12) 0.30022(12) 0.17987(14) 0.0339(5) Uani 1 1 d . . . . .
H62 H 0.7362 0.2917 0.1550 0.041 Uiso 1 1 calc R U . . .
C63 C 0.82533(16) 0.32440(15) 0.11454(16) 0.0527(8) Uani 1 1 d . . . . .
H63A H 0.8055 0.3645 0.0914 0.079 Uiso 1 1 calc R U . . .
H63B H 0.8255 0.2911 0.0738 0.079 Uiso 1 1 calc R U . . .
H63C H 0.8717 0.3329 0.1373 0.079 Uiso 1 1 calc R U . . .
C64 C 0.77913(15) 0.35520(13) 0.24235(17) 0.0480(7) Uani 1 1 d . . . . .
H64A H 0.7620 0.3951 0.2162 0.072 Uiso 1 1 calc R U . . .
H64B H 0.8242 0.3631 0.2694 0.072 Uiso 1 1 calc R U . . .
H64C H 0.7488 0.3417 0.2806 0.072 Uiso 1 1 calc R U . . .
C100 C 0.6357(2) -0.05410(17) 0.5529(2) 0.0730(10) Uani 1 1 d . . . . .
H10A H 0.5983 -0.0312 0.5734 0.110 Uiso 1 1 calc R U . . .
H10B H 0.6341 -0.1003 0.5666 0.110 Uiso 1 1 calc R U . . .
H10C H 0.6320 -0.0495 0.4957 0.110 Uiso 1 1 calc R U . . .
C101 C 0.70200(18) -0.02528(16) 0.58854(17) 0.0597(8) Uani 1 1 d . . . . .
H10D H 0.7045 -0.0292 0.6463 0.072 Uiso 1 1 calc R U . . .
H10E H 0.7023 0.0216 0.5757 0.072 Uiso 1 1 calc R U . . .
C102 C 0.76447(18) -0.05652(15) 0.56139(19) 0.0593(8) Uani 1 1 d . . . . .
H10F H 0.7647 -0.1030 0.5764 0.071 Uiso 1 1 calc R U . . .
H10G H 0.7604 -0.0546 0.5034 0.071 Uiso 1 1 calc R U . . .
C103 C 0.83175(19) -0.02754(16) 0.59241(19) 0.0644(9) Uani 1 1 d . . . . .
H10H H 0.8331 0.0180 0.5739 0.077 Uiso 1 1 calc R U . . .
H10I H 0.8346 -0.0264 0.6504 0.077 Uiso 1 1 calc R U . . .
C104 C 0.8929(2) -0.0623(2) 0.5694(3) 0.0918(13) Uani 1 1 d . . . . .
H10J H 0.8896 -0.0645 0.5114 0.110 Uiso 1 1 calc R U . . .
H10K H 0.8923 -0.1075 0.5892 0.110 Uiso 1 1 calc R U . . .
C105 C 0.9621(2) -0.0310(2) 0.6000(3) 0.1043(15) Uani 1 1 d . . . . .
H10L H 0.9987 -0.0570 0.5822 0.157 Uiso 1 1 calc R U . . .
H10M H 0.9668 -0.0297 0.6574 0.157 Uiso 1 1 calc R U . . .
H10N H 0.9642 0.0133 0.5794 0.157 Uiso 1 1 calc R U . . .
N1 N 0.83154(8) -0.17431(8) 0.00536(9) 0.0156(3) Uani 1 1 d . . . . .
N2 N 0.78359(8) -0.17914(8) 0.11443(9) 0.0148(3) Uani 1 1 d . . . . .
N3 N 0.58625(8) 0.21358(8) 0.19703(9) 0.0171(3) Uani 1 1 d . . . . .
N4 N 0.69264(8) 0.20363(8) 0.24068(9) 0.0167(3) Uani 1 1 d . . . . .
Ni1 Ni 0.82236(2) -0.04301(2) 0.07487(2) 0.01536(7) Uani 1 1 d . . . . .
Ni2 Ni 0.66204(2) 0.15101(2) 0.07678(2) 0.01535(7) Uani 1 1 d . . . . .
Se1 Se 0.70512(2) -0.03244(2) 0.04625(2) 0.01823(5) Uani 1 1 d . . . . .
Se2 Se 0.66518(2) 0.04650(2) 0.13193(2) 0.02007(6) 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
C1 N1 1.371(2) . ?
C1 N2 1.370(2) . ?
C1 Ni1 1.8701(19) . ?
C2 C3 1.345(3) . ?
C2 N1 1.388(2) . ?
C3 N2 1.384(2) . ?
C4 C5 1.385(3) . ?
C4 C8 1.435(3) . ?
C4 Ni1 2.2140(19) . ?
C5 C6 1.435(3) . ?
C5 Ni1 2.1896(19) . ?
C6 C7 1.401(3) . ?
C6 Ni1 2.095(2) . ?
C7 C8 1.416(3) . ?
C7 Ni1 2.121(2) . ?
C8 Ni1 2.115(2) . ?
C9 C10 1.395(3) . ?
C9 C14 1.401(3) . ?
C9 N1 1.450(2) . ?
C10 C11 1.395(3) . ?
C10 C15 1.513(3) . ?
C11 C12 1.380(3) . ?
C12 C13 1.382(3) . ?
C13 C14 1.399(3) . ?
C14 C18 1.520(3) . ?
C15 C16 1.525(3) . ?
C15 C17 1.528(3) . ?
C18 C19 1.534(3) . ?
C18 C20 1.536(3) . ?
C21 C22 1.401(3) . ?
C21 C26 1.404(3) . ?
C21 N2 1.451(2) . ?
C22 C23 1.392(3) . ?
C22 C27 1.519(3) . ?
C23 C24 1.385(3) . ?
C24 C25 1.375(3) . ?
C25 C26 1.394(3) . ?
C26 C30 1.516(3) . ?
C27 C28 1.532(3) . ?
C27 C29 1.526(3) . ?
C30 C31 1.534(3) . ?
C30 C32 1.538(3) . ?
C33 N3 1.369(2) . ?
C33 N4 1.369(2) . ?
C33 Ni2 1.8784(18) . ?
C34 C35 1.340(3) . ?
C34 N3 1.387(2) . ?
C35 N4 1.386(2) . ?
C36 C37 1.437(3) . ?
C36 C40 1.407(3) . ?
C36 Ni2 2.0900(18) . ?
C37 C38 1.387(3) . ?
C37 Ni2 2.173(2) . ?
C38 C39 1.435(3) . ?
C38 Ni2 2.196(2) . ?
C39 C40 1.421(3) . ?
C39 Ni2 2.1048(19) . ?
C40 Ni2 2.1422(19) . ?
C41 C42 1.399(3) . ?
C41 C46 1.401(3) . ?
C41 N3 1.444(2) . ?
C42 C43 1.400(3) . ?
C42 C47 1.514(3) . ?
C43 C44 1.380(3) . ?
C44 C45 1.379(3) . ?
C45 C46 1.398(3) . ?
C46 C50 1.521(3) . ?
C47 C48 1.530(3) . ?
C47 C49 1.533(3) . ?
C50 C51 1.537(3) . ?
C50 C52 1.530(3) . ?
C53 C54 1.398(3) . ?
C53 C58 1.403(3) . ?
C53 N4 1.446(2) . ?
C54 C55 1.397(3) . ?
C54 C59 1.512(3) . ?
C55 C56 1.375(3) . ?
C56 C57 1.375(3) . ?
C57 C58 1.392(3) . ?
C58 C62 1.512(3) . ?
C59 C60 1.531(3) . ?
C59 C61 1.534(3) . ?
C62 C63 1.524(3) . ?
C62 C64 1.534(4) . ?
C100 C101 1.486(5) . ?
C101 C102 1.489(4) . ?
C102 C103 1.482(5) . ?
C103 C104 1.474(5) . ?
C104 C105 1.531(6) . ?
Ni1 Se1 2.3013(4) . ?
Ni2 Se2 2.2998(4) . ?
Se1 Se2 2.3361(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 Ni1 126.77(13) . . ?
N2 C1 N1 103.21(15) . . ?
N2 C1 Ni1 129.86(13) . . ?
C3 C2 N1 106.50(16) . . ?
C2 C3 N2 107.19(16) . . ?
C5 C4 C8 107.42(18) . . ?
C5 C4 Ni1 70.72(11) . . ?
C8 C4 Ni1 66.94(11) . . ?
C4 C5 C6 108.30(19) . . ?
C4 C5 Ni1 72.63(11) . . ?
C6 C5 Ni1 66.91(11) . . ?
C5 C6 Ni1 74.03(11) . . ?
C7 C6 C5 108.44(18) . . ?
C7 C6 Ni1 71.60(12) . . ?
C6 C7 C8 107.02(19) . . ?
C6 C7 Ni1 69.58(12) . . ?
C8 C7 Ni1 70.22(11) . . ?
C4 C8 Ni1 74.44(12) . . ?
C7 C8 C4 108.55(19) . . ?
C7 C8 Ni1 70.73(11) . . ?
C10 C9 C14 123.09(16) . . ?
C10 C9 N1 119.23(16) . . ?
C14 C9 N1 117.68(16) . . ?
C9 C10 C15 123.23(16) . . ?
C11 C10 C9 117.03(18) . . ?
C11 C10 C15 119.69(18) . . ?
C12 C11 C10 121.38(19) . . ?
C11 C12 C13 120.45(18) . . ?
C12 C13 C14 120.67(19) . . ?
C9 C14 C18 122.86(16) . . ?
C13 C14 C9 117.34(18) . . ?
C13 C14 C18 119.79(17) . . ?
C10 C15 C16 112.40(17) . . ?
C10 C15 C17 109.49(16) . . ?
C16 C15 C17 111.08(17) . . ?
C14 C18 C19 113.28(17) . . ?
C14 C18 C20 110.49(17) . . ?
C19 C18 C20 108.83(18) . . ?
C22 C21 C26 122.83(17) . . ?
C22 C21 N2 117.88(16) . . ?
C26 C21 N2 119.00(17) . . ?
C21 C22 C27 122.02(17) . . ?
C23 C22 C21 117.19(18) . . ?
C23 C22 C27 120.62(18) . . ?
C24 C23 C22 121.28(19) . . ?
C25 C24 C23 120.09(18) . . ?
C24 C25 C26 121.60(19) . . ?
C21 C26 C30 123.61(16) . . ?
C25 C26 C21 116.99(18) . . ?
C25 C26 C30 119.33(17) . . ?
C22 C27 C28 113.71(18) . . ?
C22 C27 C29 110.01(17) . . ?
C29 C27 C28 110.27(18) . . ?
C26 C30 C31 112.86(17) . . ?
C26 C30 C32 110.12(16) . . ?
C31 C30 C32 109.50(16) . . ?
N3 C33 Ni2 127.19(14) . . ?
N4 C33 N3 102.79(15) . . ?
N4 C33 Ni2 130.00(13) . . ?
C35 C34 N3 106.72(16) . . ?
C34 C35 N4 106.81(17) . . ?
C37 C36 Ni2 73.44(11) . . ?
C40 C36 C37 108.99(18) . . ?
C40 C36 Ni2 72.60(11) . . ?
C36 C37 Ni2 67.23(11) . . ?
C38 C37 C36 107.82(19) . . ?
C38 C37 Ni2 72.39(12) . . ?
C37 C38 C39 107.75(18) . . ?
C37 C38 Ni2 70.58(12) . . ?
C39 C38 Ni2 67.12(11) . . ?
C38 C39 Ni2 73.97(11) . . ?
C40 C39 C38 108.63(18) . . ?
C40 C39 Ni2 71.87(11) . . ?
C36 C40 C39 106.39(18) . . ?
C36 C40 Ni2 68.59(11) . . ?
C39 C40 Ni2 69.03(11) . . ?
C42 C41 C46 123.28(18) . . ?
C42 C41 N3 119.04(17) . . ?
C46 C41 N3 117.56(18) . . ?
C41 C42 C43 116.96(19) . . ?
C41 C42 C47 122.49(18) . . ?
C43 C42 C47 120.52(19) . . ?
C44 C43 C42 120.9(2) . . ?
C45 C44 C43 120.8(2) . . ?
C44 C45 C46 120.9(2) . . ?
C41 C46 C50 122.82(18) . . ?
C45 C46 C41 117.1(2) . . ?
C45 C46 C50 120.09(19) . . ?
C42 C47 C48 112.9(2) . . ?
C42 C47 C49 110.67(17) . . ?
C48 C47 C49 111.2(2) . . ?
C46 C50 C51 112.2(2) . . ?
C46 C50 C52 112.24(17) . . ?
C52 C50 C51 109.53(19) . . ?
C54 C53 C58 122.79(18) . . ?
C54 C53 N4 118.49(17) . . ?
C58 C53 N4 118.49(17) . . ?
C53 C54 C59 122.28(18) . . ?
C55 C54 C53 117.1(2) . . ?
C55 C54 C59 120.52(19) . . ?
C56 C55 C54 121.1(2) . . ?
C55 C56 C57 120.6(2) . . ?
C56 C57 C58 121.1(2) . . ?
C53 C58 C62 121.78(19) . . ?
C57 C58 C53 117.2(2) . . ?
C57 C58 C62 120.9(2) . . ?
C54 C59 C60 112.98(18) . . ?
C54 C59 C61 110.06(19) . . ?
C60 C59 C61 109.72(18) . . ?
C58 C62 C63 113.7(2) . . ?
C58 C62 C64 110.23(19) . . ?
C63 C62 C64 109.4(2) . . ?
C100 C101 C102 114.8(3) . . ?
C103 C102 C101 116.9(3) . . ?
C104 C103 C102 115.8(3) . . ?
C103 C104 C105 115.4(4) . . ?
C1 N1 C2 111.64(15) . . ?
C1 N1 C9 123.91(15) . . ?
C2 N1 C9 123.80(15) . . ?
C1 N2 C3 111.44(15) . . ?
C1 N2 C21 126.18(15) . . ?
C3 N2 C21 121.89(15) . . ?
C33 N3 C34 111.83(16) . . ?
C33 N3 C41 127.21(15) . . ?
C34 N3 C41 120.72(15) . . ?
C33 N4 C35 111.85(15) . . ?
C33 N4 C53 127.04(15) . . ?
C35 N4 C53 121.10(16) . . ?
C1 Ni1 C4 114.07(8) . . ?
C1 Ni1 C5 145.09(8) . . ?
C1 Ni1 C6 168.65(9) . . ?
C1 Ni1 C7 129.84(8) . . ?
C1 Ni1 C8 106.02(8) . . ?
C1 Ni1 Se1 89.62(6) . . ?
C4 Ni1 Se1 135.89(6) . . ?
C5 Ni1 C4 36.65(8) . . ?
C5 Ni1 Se1 104.38(6) . . ?
C6 Ni1 C4 64.01(8) . . ?
C6 Ni1 C5 39.06(8) . . ?
C6 Ni1 C7 38.82(8) . . ?
C6 Ni1 C8 65.10(8) . . ?
C6 Ni1 Se1 99.14(6) . . ?
C7 Ni1 C4 64.49(8) . . ?
C7 Ni1 C5 64.51(8) . . ?
C7 Ni1 Se1 127.78(6) . . ?
C8 Ni1 C4 38.62(8) . . ?
C8 Ni1 C5 63.71(8) . . ?
C8 Ni1 C7 39.06(8) . . ?
C8 Ni1 Se1 164.24(6) . . ?
C33 Ni2 C36 164.44(8) . . ?
C33 Ni2 C37 145.49(8) . . ?
C33 Ni2 C38 112.54(8) . . ?
C33 Ni2 C39 102.20(8) . . ?
C33 Ni2 C40 125.64(8) . . ?
C33 Ni2 Se2 91.77(6) . . ?
C36 Ni2 C37 39.33(8) . . ?
C36 Ni2 C38 64.29(8) . . ?
C36 Ni2 C39 65.34(8) . . ?
C36 Ni2 C40 38.80(8) . . ?
C36 Ni2 Se2 100.52(6) . . ?
C37 Ni2 C38 37.03(8) . . ?
C37 Ni2 Se2 104.91(6) . . ?
C38 Ni2 Se2 136.28(6) . . ?
C39 Ni2 C37 64.39(8) . . ?
C39 Ni2 C38 38.90(8) . . ?
C39 Ni2 C40 39.10(8) . . ?
C39 Ni2 Se2 165.86(6) . . ?
C40 Ni2 C37 64.88(8) . . ?
C40 Ni2 C38 64.64(8) . . ?
C40 Ni2 Se2 129.18(6) . . ?
Ni1 Se1 Se2 109.039(12) . . ?
Ni2 Se2 Se1 111.858(12) . . ?

_database_code_depnum_ccdc_archive 'CCDC 995933'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_6-Te
_audit_creation_date             2014-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C64 H82 N4 Ni2 Te2, C6 H14'
_chemical_formula_sum            'C70 H96 N4 Ni2 Te2'
_chemical_formula_weight         1366.12
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C64 H82 N4 Ni2 Te2'
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'
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'
Te Te -0.1759 6.3531 '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 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.69630(10)
_cell_length_b                   20.47330(10)
_cell_length_c                   16.93030(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.0580(10)
_cell_angle_gamma                90
_cell_volume                     6759.71(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    45790
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      73.5530
_cell_measurement_theta_min      3.8400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.667
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            88776
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.632
_diffrn_reflns_theta_min         3.129
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector_area_resol_mean 10.3546
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0059040000
_diffrn_orient_matrix_UB_12      -0.0618503000
_diffrn_orient_matrix_UB_13      0.0448797000
_diffrn_orient_matrix_UB_21      -0.0079702000
_diffrn_orient_matrix_UB_22      0.0421157000
_diffrn_orient_matrix_UB_23      0.0635014000
_diffrn_orient_matrix_UB_31      -0.0914252000
_diffrn_orient_matrix_UB_32      -0.0076789000
_diffrn_orient_matrix_UB_33      -0.0138185000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12622
_reflns_number_total             13479
_reflns_odcompleteness_completeness 99.73
_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 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49)'
_computing_data_collection       
'CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL-2013 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Burla et al., 2007)'
_refine_diff_density_max         2.469
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         13479
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0277
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0405P)²+5.4258P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0735
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H2(0.027) H3(0.03) H4(0.029) H5(0.028) H6(0.027) H7(0.028)
 H8(0.03) H11(0.037) H12(0.042) H13(0.037) H15(0.037) H16A(0.071) H16B(0.071)
 H16C(0.071) H17A(0.065) H17B(0.065) H17C(0.065) H18(0.033) H19A(0.056)
 H19B(0.056) H19C(0.056) H20A(0.068) H20B(0.068) H20C(0.068) H23(0.035)
 H24(0.039) H25(0.035) H27(0.035) H28A(0.063) H28B(0.063) H28C(0.063)
 H29A(0.065) H29B(0.065) H29C(0.065) H30(0.033) H31A(0.057) H31B(0.057)
 H31C(0.057) H32A(0.061) H32B(0.061) H32C(0.061) H34(0.024) H35(0.025)
 H36(0.032) H37(0.032) H38(0.032) H39(0.032) H40(0.033) H43(0.029) H44(0.034)
 H45(0.031) H47(0.03) H48A(0.053) H48B(0.053) H48C(0.053) H49A(0.055)
 H49B(0.055) H49C(0.055) H50(0.026) H51A(0.044) H51B(0.044) H51C(0.044)
 H52A(0.048) H52B(0.048) H52C(0.048) H55(0.028) H56(0.03) H57(0.027) H59(0.029)
 H60A(0.059) H60B(0.059) H60C(0.059) H61A(0.048) H61B(0.048) H61C(0.048)
 H62(0.026) H63A(0.049) H63B(0.049) H63C(0.049) H64A(0.045) H64B(0.045)
 H64C(0.045) H10A(0.126) H10B(0.126) H10C(0.126) H10D(0.101) H10E(0.101)
 H10F(0.102) H10G(0.102) H10H(0.104) H10I(0.104) H10J(0.156) H10K(0.156)
 H10L(0.165) H10M(0.165) H10N(0.165)
 Fixed X: H2(0.3112) H3(0.4346) H4(0.2737) H5(0.228) H6(0.3297) H7(0.4371)
 H8(0.403) H11(0.0955) H12(0.0443) H13(0.107) H15(0.273) H16A(0.2136)
 H16B(0.1434) H16C(0.1921) H17A(0.2478) H17B(0.2523) H17C(0.1806) H18(0.2884)
 H19A(0.244) H19B(0.2225) H19C(0.1694) H20A(0.2592) H20B(0.1862) H20C(0.2513)
 H23(0.5765) H24(0.652) H25(0.6186) H27(0.4) H28A(0.4179) H28B(0.4382)
 H28C(0.4954) H29A(0.4271) H29B(0.505) H29C(0.4524) H30(0.4528) H31A(0.5159)
 H31B(0.5787) H31C(0.5108) H32A(0.5149) H32B(0.5068) H32C(0.5765) H34(0.2355)
 H35(0.1805) H36(0.0398) H37(0.1079) H38(0.1851) H39(0.1511) H40(0.0611)
 H43(0.1758) H44(0.2906) H45(0.3719) H47(0.1042) H48A(0.0395) H48B(0.0952)
 H48C(0.1132) H49A(0.0177) H49B(0.0774) H49C(0.0704) H50(0.3439) H51A(0.4215)
 H51B(0.3479) H51C(0.404) H52A(0.4594) H52B(0.4458) H52C(0.4122) H55(-0.0359)
 H56(0.0103) H57(0.1271) H59(0.0534) H60A(-0.0106) H60B(0.0523) H60C(-0.0212)
 H61A(-0.0645) H61B(-0.0795) H61C(-0.0393) H62(0.2516) H63A(0.3044)
 H63B(0.2335) H63C(0.2453) H64A(0.2997) H64B(0.2361) H64C(0.2294) H10A(0.4026)
 H10B(0.3698) H10C(0.3699) H10D(0.3001) H10E(0.3002) H10F(0.2415) H10G(0.2438)
 H10H(0.1685) H10I(0.1702) H10J(0.1127) H10K(0.1148) H10L(0.006) H10M(0.0381)
 H10N(0.036)
 Fixed Y: H2(-0.2442) H3(-0.2514) H4(-0.1104) H5(-0.2193) H6(-0.2893) H7(-
 0.2307) H8(-0.1191) H11(-0.2694) H12(-0.1762) H13(-0.1002) H15(-0.3035) H16A(-
 0.3861) H16B(-0.3549) H16C(-0.3176) H17A(-0.3998) H17B(-0.3403) H17C(-0.3678)
 H18(-0.0976) H19A(0.0051) H19B(-0.0119) H19C(-0.0192) H20A(-0.0817) H20B(-
 0.111) H20C(-0.1555) H23(-0.326) H24(-0.2398) H25(-0.1401) H27(-0.3203) H28A(-
 0.4106) H28B(-0.3459) H28C(-0.3914) H29A(-0.4205) H29B(-0.4014) H29C(-0.3622)
 H30(-0.0988) H31A(-0.0029) H31B(-0.0443) H31C(-0.0433) H32A(-0.058) H32B(-
 0.134) H32C(-0.1037) H34(0.2794) H35(0.2742) H36(0.0604) H37(-0.0111) H38(-
 0.0799) H39(-0.0626) H40(0.0228) H43(0.1356) H44(0.138) H45(0.159) H47(0.1437)
 H48A(0.2337) H48B(0.2488) H48C(0.2558) H49A(0.1241) H49B(0.0737) H49C(0.1332)
 H50(0.1819) H51A(0.2674) H51B(0.2854) H51C(0.2617) H52A(0.1538) H52B(0.1434)
 H52C(0.0964) H55(0.1488) H56(0.0908) H57(0.0755) H59(0.2031) H60A(0.2984)
 H60B(0.2945) H60C(0.2765) H61A(0.2001) H61B(0.1739) H61C(0.1304) H62(0.1221)
 H63A(0.1621) H63B(0.1608) H63C(0.2089) H64A(0.0437) H64B(0.0142) H64C(0.0366)
 H10A(0.0319) H10B(0.0492) H10C(0.101) H10D(-0.0153) H10E(0.0362) H10F(0.1076)
 H10G(0.0587) H10H(0.0391) H10I(-0.009) H10J(0.1132) H10K(0.0655) H10L(0.0651)
 H10M(-0.0046) H10N(0.0436)
 Fixed Z: H2(0.1301) H3(0.1763) H4(0.5239) H5(0.4743) H6(0.4553) H7(0.5172)
 H8(0.5558) H11(0.2887) H12(0.2323) H13(0.1745) H15(0.3218) H16A(0.3789)
 H16B(0.3426) H16C(0.4088) H17A(0.248) H17B(0.1907) H17C(0.2043) H18(0.1819)
 H19A(0.1401) H19B(0.2234) H19C(0.1457) H20A(0.0434) H20B(0.0474) H20C(0.065)
 H23(0.4306) H24(0.4401) H25(0.3846) H27(0.3486) H28A(0.4341) H28B(0.4812)
 H28C(0.4558) H29A(0.2931) H29B(0.305) H29C(0.2447) H30(0.2867) H31A(0.3181)
 H31B(0.3573) H31C(0.3957) H32A(0.1886) H32B(0.1812) H32C(0.2203) H34(0.4071)
 H35(0.5279) H36(0.3758) H37(0.2948) H38(0.3921) H39(0.5292) H40(0.5185)
 H43(0.1361) H44(0.1219) H45(0.2301) H47(0.3141) H48A(0.26) H48B(0.2049)
 H48C(0.2977) H49A(0.2072) H49B(0.2056) H49C(0.1467) H50(0.4307) H51A(0.4153)
 H51B(0.3729) H51C(0.3223) H52A(0.43) H52B(0.3374) H52C(0.3939) H55(0.5864)
 H56(0.6974) H57(0.7254) H59(0.4302) H60A(0.4445) H60B(0.5122) H60C(0.5307)
 H61A(0.3834) H61B(0.4662) H61C(0.4123) H62(0.6028) H63A(0.7268) H63B(0.7589)
 H63C(0.69) H64A(0.6952) H64B(0.6408) H64C(0.728) H10A(-0.0594) H10B(0.0171)
 H10C(-0.0511) H10D(-0.0659) H10E(-0.134) H10F(-0.0666) H10G(0.0042) H10H(-
 0.1444) H10I(-0.0727) H10J(-0.079) H10K(-0.0069) H10L(-0.0799) H10M(-0.0845)
 H10N(-0.1568)
;
_atom_sites_solution_hydrogens   geom
_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
C1 C 0.35113(11) -0.19534(10) 0.30835(13) 0.0166(4) Uani 1 1 d . . . . .
C2 C 0.33349(12) -0.23246(11) 0.18012(14) 0.0224(5) Uani 1 1 d . . . . .
H2 H 0.3112 -0.2442 0.1301 0.027 Uiso 1 1 calc R U . . .
C3 C 0.40105(12) -0.23648(12) 0.20553(14) 0.0246(5) Uani 1 1 d . . . . .
H3 H 0.4346 -0.2514 0.1763 0.030 Uiso 1 1 calc R U . . .
C4 C 0.29973(12) -0.14724(12) 0.51645(14) 0.0243(5) Uani 1 1 d . . . . .
H4 H 0.2737 -0.1104 0.5239 0.029 Uiso 1 1 calc R U . . .
C5 C 0.27394(12) -0.20776(12) 0.48650(14) 0.0235(5) Uani 1 1 d . . . . .
H5 H 0.2280 -0.2193 0.4743 0.028 Uiso 1 1 calc R U . . .
C6 C 0.33150(12) -0.24797(11) 0.47833(14) 0.0222(5) Uani 1 1 d . . . . .
H6 H 0.3297 -0.2893 0.4553 0.027 Uiso 1 1 calc R U . . .
C7 C 0.39274(12) -0.21417(12) 0.51154(14) 0.0232(5) Uani 1 1 d . . . . .
H7 H 0.4371 -0.2307 0.5172 0.028 Uiso 1 1 calc R U . . .
C8 C 0.37348(13) -0.15186(12) 0.53375(14) 0.0252(5) Uani 1 1 d . . . . .
H8 H 0.4030 -0.1191 0.5558 0.030 Uiso 1 1 calc R U . . .
C9 C 0.23034(11) -0.19870(11) 0.23931(13) 0.0177(4) Uani 1 1 d . . . . .
C10 C 0.19224(12) -0.24829(12) 0.27026(14) 0.0233(5) Uani 1 1 d . . . . .
C11 C 0.12198(13) -0.23825(13) 0.26723(16) 0.0306(5) Uani 1 1 d . . . . .
H11 H 0.0955 -0.2694 0.2887 0.037 Uiso 1 1 calc R U . . .
C12 C 0.09114(13) -0.18256(14) 0.23275(18) 0.0350(6) Uani 1 1 d . . . . .
H12 H 0.0443 -0.1762 0.2323 0.042 Uiso 1 1 calc R U . . .
C13 C 0.12898(13) -0.13654(13) 0.19920(16) 0.0306(6) Uani 1 1 d . . . . .
H13 H 0.1070 -0.1002 0.1745 0.037 Uiso 1 1 calc R U . . .
C14 C 0.19969(12) -0.14305(11) 0.20139(14) 0.0209(4) Uani 1 1 d . . . . .
C15 C 0.22544(14) -0.31258(12) 0.29900(16) 0.0309(6) Uani 1 1 d . . . . .
H15 H 0.2730 -0.3035 0.3218 0.037 Uiso 1 1 calc R U . . .
C16 C 0.19037(18) -0.34588(16) 0.36329(19) 0.0472(8) Uani 1 1 d . . . . .
H16A H 0.2136 -0.3861 0.3789 0.071 Uiso 1 1 calc R U . . .
H16B H 0.1434 -0.3549 0.3426 0.071 Uiso 1 1 calc R U . . .
H16C H 0.1921 -0.3176 0.4088 0.071 Uiso 1 1 calc R U . . .
C17 C 0.22666(18) -0.35947(14) 0.2290(2) 0.0433(7) Uani 1 1 d . . . . .
H17A H 0.2478 -0.3998 0.2480 0.065 Uiso 1 1 calc R U . . .
H17B H 0.2523 -0.3403 0.1907 0.065 Uiso 1 1 calc R U . . .
H17C H 0.1806 -0.3678 0.2043 0.065 Uiso 1 1 calc R U . . .
C18 C 0.23999(14) -0.09436(11) 0.15903(15) 0.0274(5) Uani 1 1 d . . . . .
H18 H 0.2884 -0.0976 0.1819 0.033 Uiso 1 1 calc R U . . .
C19 C 0.21680(17) -0.02347(13) 0.16789(19) 0.0375(6) Uani 1 1 d . . . . .
H19A H 0.2440 0.0051 0.1401 0.056 Uiso 1 1 calc R U . . .
H19B H 0.2225 -0.0119 0.2234 0.056 Uiso 1 1 calc R U . . .
H19C H 0.1694 -0.0192 0.1457 0.056 Uiso 1 1 calc R U . . .
C20 C 0.2336(2) -0.11228(15) 0.07041(17) 0.0456(8) Uani 1 1 d . . . . .
H20A H 0.2592 -0.0817 0.0434 0.068 Uiso 1 1 calc R U . . .
H20B H 0.1862 -0.1110 0.0474 0.068 Uiso 1 1 calc R U . . .
H20C H 0.2513 -0.1555 0.0650 0.068 Uiso 1 1 calc R U . . .
C21 C 0.47774(11) -0.21952(11) 0.33168(14) 0.0208(4) Uani 1 1 d . . . . .
C22 C 0.49578(12) -0.28002(12) 0.36695(15) 0.0238(5) Uani 1 1 d . . . . .
C23 C 0.56245(13) -0.28625(13) 0.40726(15) 0.0290(5) Uani 1 1 d . . . . .
H23 H 0.5765 -0.3260 0.4306 0.035 Uiso 1 1 calc R U . . .
C24 C 0.60781(13) -0.23453(14) 0.41312(16) 0.0321(6) Uani 1 1 d . . . . .
H24 H 0.6520 -0.2398 0.4401 0.039 Uiso 1 1 calc R U . . .
C25 C 0.58794(12) -0.17483(13) 0.37906(16) 0.0293(5) Uani 1 1 d . . . . .
H25 H 0.6186 -0.1401 0.3846 0.035 Uiso 1 1 calc R U . . .
C26 C 0.52250(11) -0.16598(12) 0.33649(14) 0.0227(5) Uani 1 1 d . . . . .
C27 C 0.44660(13) -0.33765(12) 0.36172(17) 0.0295(5) Uani 1 1 d . . . . .
H27 H 0.4000 -0.3203 0.3486 0.035 Uiso 1 1 calc R U . . .
C28 C 0.44982(16) -0.37485(14) 0.4406(2) 0.0418(7) Uani 1 1 d . . . . .
H28A H 0.4179 -0.4106 0.4341 0.063 Uiso 1 1 calc R U . . .
H28B H 0.4382 -0.3459 0.4812 0.063 Uiso 1 1 calc R U . . .
H28C H 0.4954 -0.3914 0.4558 0.063 Uiso 1 1 calc R U . . .
C29 C 0.45894(17) -0.38486(15) 0.2949(2) 0.0436(7) Uani 1 1 d . . . . .
H29A H 0.4271 -0.4205 0.2931 0.065 Uiso 1 1 calc R U . . .
H29B H 0.5050 -0.4014 0.3050 0.065 Uiso 1 1 calc R U . . .
H29C H 0.4524 -0.3622 0.2447 0.065 Uiso 1 1 calc R U . . .
C30 C 0.50302(12) -0.10135(12) 0.29548(16) 0.0272(5) Uani 1 1 d . . . . .
H30 H 0.4528 -0.0988 0.2867 0.033 Uiso 1 1 calc R U . . .
C31 C 0.52960(14) -0.04249(13) 0.3464(2) 0.0381(7) Uani 1 1 d . . . . .
H31A H 0.5159 -0.0029 0.3181 0.057 Uiso 1 1 calc R U . . .
H31B H 0.5787 -0.0443 0.3573 0.057 Uiso 1 1 calc R U . . .
H31C H 0.5108 -0.0433 0.3957 0.057 Uiso 1 1 calc R U . . .
C32 C 0.52758(16) -0.09904(15) 0.21381(19) 0.0406(7) Uani 1 1 d . . . . .
H32A H 0.5149 -0.0580 0.1886 0.061 Uiso 1 1 calc R U . . .
H32B H 0.5068 -0.1340 0.1812 0.061 Uiso 1 1 calc R U . . .
H32C H 0.5765 -0.1037 0.2203 0.061 Uiso 1 1 calc R U . . .
C33 C 0.18494(10) 0.13687(10) 0.44227(13) 0.0165(4) Uani 1 1 d . . . . .
C34 C 0.21698(11) 0.24241(11) 0.42780(14) 0.0204(4) Uani 1 1 d . . . . .
H34 H 0.2355 0.2794 0.4071 0.024 Uiso 1 1 calc R U . . .
C35 C 0.18678(11) 0.23971(11) 0.49399(14) 0.0207(4) Uani 1 1 d . . . . .
H35 H 0.1805 0.2742 0.5279 0.025 Uiso 1 1 calc R U . . .
C36 C 0.06953(12) 0.02708(11) 0.39563(17) 0.0270(5) Uani 1 1 d . . . . .
H36 H 0.0398 0.0604 0.3758 0.032 Uiso 1 1 calc R U . . .
C37 C 0.10927(12) -0.01177(12) 0.34988(16) 0.0267(5) Uani 1 1 d . . . . .
H37 H 0.1079 -0.0111 0.2948 0.032 Uiso 1 1 calc R U . . .
C38 C 0.15120(12) -0.05158(11) 0.40448(17) 0.0266(5) Uani 1 1 d . . . . .
H38 H 0.1851 -0.0799 0.3921 0.032 Uiso 1 1 calc R U . . .
C39 C 0.13263(13) -0.04102(11) 0.48274(16) 0.0269(5) Uani 1 1 d . . . . .
H39 H 0.1511 -0.0626 0.5292 0.032 Uiso 1 1 calc R U . . .
C40 C 0.08250(12) 0.00680(12) 0.47688(16) 0.0272(5) Uani 1 1 d . . . . .
H40 H 0.0611 0.0228 0.5185 0.033 Uiso 1 1 calc R U . . .
C41 C 0.23740(11) 0.16576(10) 0.31972(13) 0.0173(4) Uani 1 1 d . . . . .
C42 C 0.18655(12) 0.15486(10) 0.25405(14) 0.0199(4) Uani 1 1 d . . . . .
C43 C 0.20819(13) 0.14396(11) 0.18036(14) 0.0241(5) Uani 1 1 d . . . . .
H43 H 0.1758 0.1356 0.1361 0.029 Uiso 1 1 calc R U . . .
C44 C 0.27714(14) 0.14537(12) 0.17171(15) 0.0283(5) Uani 1 1 d . . . . .
H44 H 0.2906 0.1380 0.1219 0.034 Uiso 1 1 calc R U . . .
C45 C 0.32590(13) 0.15775(12) 0.23683(15) 0.0257(5) Uani 1 1 d . . . . .
H45 H 0.3719 0.1590 0.2301 0.031 Uiso 1 1 calc R U . . .
C46 C 0.30766(11) 0.16839(10) 0.31241(14) 0.0197(4) Uani 1 1 d . . . . .
C47 C 0.11056(12) 0.15973(12) 0.26111(15) 0.0247(5) Uani 1 1 d . . . . .
H47 H 0.1042 0.1437 0.3141 0.030 Uiso 1 1 calc R U . . .
C48 C 0.08749(14) 0.23117(14) 0.25539(19) 0.0355(6) Uani 1 1 d . . . . .
H48A H 0.0395 0.2337 0.2600 0.053 Uiso 1 1 calc R U . . .
H48B H 0.0952 0.2488 0.2049 0.053 Uiso 1 1 calc R U . . .
H48C H 0.1132 0.2558 0.2977 0.053 Uiso 1 1 calc R U . . .
C49 C 0.06477(14) 0.11888(14) 0.19942(18) 0.0365(6) Uani 1 1 d . . . . .
H49A H 0.0177 0.1241 0.2072 0.055 Uiso 1 1 calc R U . . .
H49B H 0.0774 0.0737 0.2056 0.055 Uiso 1 1 calc R U . . .
H49C H 0.0704 0.1332 0.1467 0.055 Uiso 1 1 calc R U . . .
C50 C 0.36331(11) 0.18563(11) 0.38070(15) 0.0220(5) Uani 1 1 d . . . . .
H50 H 0.3439 0.1819 0.4307 0.026 Uiso 1 1 calc R U . . .
C51 C 0.38634(13) 0.25674(12) 0.37198(16) 0.0292(5) Uani 1 1 d . . . . .
H51A H 0.4215 0.2674 0.4153 0.044 Uiso 1 1 calc R U . . .
H51B H 0.3479 0.2854 0.3729 0.044 Uiso 1 1 calc R U . . .
H51C H 0.4040 0.2617 0.3223 0.044 Uiso 1 1 calc R U . . .
C52 C 0.42606(12) 0.14056(14) 0.38601(18) 0.0317(6) Uani 1 1 d . . . . .
H52A H 0.4594 0.1538 0.4300 0.048 Uiso 1 1 calc R U . . .
H52B H 0.4458 0.1434 0.3374 0.048 Uiso 1 1 calc R U . . .
H52C H 0.4122 0.0964 0.3939 0.048 Uiso 1 1 calc R U . . .
C53 C 0.12340(11) 0.15389(10) 0.55930(13) 0.0174(4) Uani 1 1 d . . . . .
C54 C 0.05255(11) 0.16552(11) 0.54200(14) 0.0198(4) Uani 1 1 d . . . . .
C55 C 0.01116(11) 0.14164(12) 0.59583(15) 0.0231(5) Uani 1 1 d . . . . .
H55 H -0.0359 0.1488 0.5864 0.028 Uiso 1 1 calc R U . . .
C56 C 0.03889(12) 0.10746(12) 0.66304(15) 0.0247(5) Uani 1 1 d . . . . .
H56 H 0.0103 0.0908 0.6974 0.030 Uiso 1 1 calc R U . . .
C57 C 0.10902(12) 0.09794(11) 0.67947(14) 0.0226(5) Uani 1 1 d . . . . .
H57 H 0.1271 0.0755 0.7254 0.027 Uiso 1 1 calc R U . . .
C58 C 0.15309(11) 0.12138(11) 0.62820(14) 0.0188(4) Uani 1 1 d . . . . .
C59 C 0.02092(12) 0.20358(12) 0.46907(15) 0.0241(5) Uani 1 1 d . . . . .
H59 H 0.0534 0.2031 0.4302 0.029 Uiso 1 1 calc R U . . .
C60 C 0.00926(16) 0.27490(13) 0.4912(2) 0.0392(6) Uani 1 1 d . . . . .
H60A H -0.0106 0.2984 0.4445 0.059 Uiso 1 1 calc R U . . .
H60B H 0.0523 0.2945 0.5122 0.059 Uiso 1 1 calc R U . . .
H60C H -0.0212 0.2765 0.5307 0.059 Uiso 1 1 calc R U . . .
C61 C -0.04693(13) 0.17425(13) 0.42901(17) 0.0319(6) Uani 1 1 d . . . . .
H61A H -0.0645 0.2001 0.3834 0.048 Uiso 1 1 calc R U . . .
H61B H -0.0795 0.1739 0.4662 0.048 Uiso 1 1 calc R U . . .
H61C H -0.0393 0.1304 0.4123 0.048 Uiso 1 1 calc R U . . .
C62 C 0.23011(11) 0.11421(11) 0.65074(14) 0.0214(4) Uani 1 1 d . . . . .
H62 H 0.2516 0.1221 0.6028 0.026 Uiso 1 1 calc R U . . .
C63 C 0.25572(13) 0.16636(13) 0.71233(17) 0.0325(6) Uani 1 1 d . . . . .
H63A H 0.3044 0.1621 0.7268 0.049 Uiso 1 1 calc R U . . .
H63B H 0.2335 0.1608 0.7589 0.049 Uiso 1 1 calc R U . . .
H63C H 0.2453 0.2089 0.6900 0.049 Uiso 1 1 calc R U . . .
C64 C 0.25075(14) 0.04582(13) 0.68155(17) 0.0301(5) Uani 1 1 d . . . . .
H64A H 0.2997 0.0437 0.6952 0.045 Uiso 1 1 calc R U . . .
H64B H 0.2361 0.0142 0.6408 0.045 Uiso 1 1 calc R U . . .
H64C H 0.2294 0.0366 0.7280 0.045 Uiso 1 1 calc R U . . .
C100 C 0.3663(3) 0.0553(2) -0.0395(3) 0.0842(15) Uani 1 1 d . . . . .
H10A H 0.4026 0.0319 -0.0594 0.126 Uiso 1 1 calc R U . . .
H10B H 0.3698 0.0492 0.0171 0.126 Uiso 1 1 calc R U . . .
H10C H 0.3699 0.1010 -0.0511 0.126 Uiso 1 1 calc R U . . .
C101 C 0.3019(3) 0.0312(3) -0.0768(3) 0.0840(15) Uani 1 1 d . . . . .
H10D H 0.3001 -0.0153 -0.0659 0.101 Uiso 1 1 calc R U . . .
H10E H 0.3002 0.0362 -0.1340 0.101 Uiso 1 1 calc R U . . .
C102 C 0.2402(3) 0.0616(2) -0.0534(3) 0.0847(16) Uani 1 1 d . . . . .
H10F H 0.2415 0.1076 -0.0666 0.102 Uiso 1 1 calc R U . . .
H10G H 0.2438 0.0587 0.0042 0.102 Uiso 1 1 calc R U . . .
C103 C 0.1719(3) 0.0369(3) -0.0867(3) 0.0865(16) Uani 1 1 d . . . . .
H10H H 0.1685 0.0391 -0.1444 0.104 Uiso 1 1 calc R U . . .
H10I H 0.1702 -0.0090 -0.0727 0.104 Uiso 1 1 calc R U . . .
C104 C 0.1115(4) 0.0675(3) -0.0645(5) 0.130(3) Uani 1 1 d . . . . .
H10J H 0.1127 0.1132 -0.0790 0.156 Uiso 1 1 calc R U . . .
H10K H 0.1148 0.0655 -0.0069 0.156 Uiso 1 1 calc R U . . .
C105 C 0.0414(3) 0.0404(3) -0.0997(4) 0.110(2) Uani 1 1 d . . . . .
H10L H 0.0060 0.0651 -0.0799 0.165 Uiso 1 1 calc R U . . .
H10M H 0.0381 -0.0046 -0.0845 0.165 Uiso 1 1 calc R U . . .
H10N H 0.0360 0.0436 -0.1568 0.165 Uiso 1 1 calc R U . . .
N1 N 0.30342(9) -0.20737(9) 0.24299(11) 0.0170(3) Uani 1 1 d . . . . .
N2 N 0.41137(9) -0.21420(9) 0.28364(11) 0.0185(4) Uani 1 1 d . . . . .
N3 N 0.21557(9) 0.17995(9) 0.39600(11) 0.0167(3) Uani 1 1 d . . . . .
N4 N 0.16674(9) 0.17529(9) 0.50200(11) 0.0171(4) Uani 1 1 d . . . . .
Ni1 Ni 0.33820(2) -0.16293(2) 0.40863(2) 0.01632(8) Uani 1 1 d . . . . .
Ni2 Ni 0.17438(2) 0.04616(2) 0.43384(2) 0.01696(8) Uani 1 1 d . . . . .
Te1 Te 0.33963(2) -0.04859(2) 0.36110(2) 0.02275(5) Uani 1 1 d . . . . .
Te2 Te 0.29917(2) 0.03114(2) 0.47319(2) 0.01887(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.370(3) . ?
C1 N2 1.368(3) . ?
C1 Ni1 1.873(2) . ?
C2 C3 1.342(3) . ?
C2 N1 1.387(3) . ?
C3 N2 1.387(3) . ?
C4 C5 1.406(3) . ?
C4 C8 1.444(3) . ?
C4 Ni1 2.097(2) . ?
C5 C6 1.423(3) . ?
C5 Ni1 2.156(2) . ?
C6 C7 1.435(3) . ?
C6 Ni1 2.118(2) . ?
C7 C8 1.397(3) . ?
C7 Ni1 2.183(2) . ?
C8 Ni1 2.147(2) . ?
C9 C10 1.407(3) . ?
C9 C14 1.402(3) . ?
C9 N1 1.443(3) . ?
C10 C11 1.393(3) . ?
C10 C15 1.519(3) . ?
C11 C12 1.382(4) . ?
C12 C13 1.373(4) . ?
C13 C14 1.394(3) . ?
C14 C18 1.516(3) . ?
C15 C16 1.529(4) . ?
C15 C17 1.528(4) . ?
C18 C19 1.535(3) . ?
C18 C20 1.533(4) . ?
C21 C22 1.399(3) . ?
C21 C26 1.402(3) . ?
C21 N2 1.444(3) . ?
C22 C23 1.398(3) . ?
C22 C27 1.521(3) . ?
C23 C24 1.380(4) . ?
C24 C25 1.384(4) . ?
C25 C26 1.398(3) . ?
C26 C30 1.518(3) . ?
C27 C28 1.531(4) . ?
C27 C29 1.533(4) . ?
C30 C31 1.531(4) . ?
C30 C32 1.528(4) . ?
C33 N3 1.374(3) . ?
C33 N4 1.368(3) . ?
C33 Ni2 1.872(2) . ?
C34 C35 1.341(3) . ?
C34 N3 1.386(3) . ?
C35 N4 1.389(3) . ?
C36 C37 1.420(4) . ?
C36 C40 1.425(4) . ?
C36 Ni2 2.112(2) . ?
C37 C38 1.410(4) . ?
C37 Ni2 2.136(2) . ?
C38 C39 1.439(4) . ?
C38 Ni2 2.097(2) . ?
C39 C40 1.384(4) . ?
C39 Ni2 2.177(2) . ?
C40 Ni2 2.197(2) . ?
C41 C42 1.406(3) . ?
C41 C46 1.408(3) . ?
C41 N3 1.447(3) . ?
C42 C43 1.392(3) . ?
C42 C47 1.521(3) . ?
C43 C44 1.386(4) . ?
C44 C45 1.380(4) . ?
C45 C46 1.394(3) . ?
C46 C50 1.519(3) . ?
C47 C48 1.531(4) . ?
C47 C49 1.530(3) . ?
C50 C51 1.538(3) . ?
C50 C52 1.535(3) . ?
C53 C54 1.405(3) . ?
C53 C58 1.398(3) . ?
C53 N4 1.447(3) . ?
C54 C55 1.394(3) . ?
C54 C59 1.518(3) . ?
C55 C56 1.382(4) . ?
C56 C57 1.384(3) . ?
C57 C58 1.396(3) . ?
C58 C62 1.519(3) . ?
C59 C60 1.533(4) . ?
C59 C61 1.534(3) . ?
C62 C63 1.528(3) . ?
C62 C64 1.529(3) . ?
C100 C101 1.424(7) . ?
C101 C102 1.469(7) . ?
C102 C103 1.473(8) . ?
C103 C104 1.439(8) . ?
C104 C105 1.530(9) . ?
Ni1 Te1 2.4769(4) . ?
Ni2 Te2 2.4741(4) . ?
Te1 Te2 2.70633(19) . ?

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 C1 Ni1 129.11(16) . . ?
N2 C1 N1 103.20(18) . . ?
N2 C1 Ni1 127.67(16) . . ?
C3 C2 N1 106.7(2) . . ?
C2 C3 N2 107.0(2) . . ?
C5 C4 C8 108.5(2) . . ?
C5 C4 Ni1 72.99(14) . . ?
C8 C4 Ni1 71.98(13) . . ?
C4 C5 C6 107.0(2) . . ?
C4 C5 Ni1 68.42(13) . . ?
C6 C5 Ni1 69.08(13) . . ?
C5 C6 C7 108.7(2) . . ?
C5 C6 Ni1 72.02(13) . . ?
C7 C6 Ni1 72.99(13) . . ?
C6 C7 Ni1 68.06(13) . . ?
C8 C7 C6 107.5(2) . . ?
C8 C7 Ni1 69.78(14) . . ?
C4 C8 Ni1 68.25(13) . . ?
C7 C8 C4 108.0(2) . . ?
C7 C8 Ni1 72.58(14) . . ?
C10 C9 N1 118.4(2) . . ?
C14 C9 C10 122.6(2) . . ?
C14 C9 N1 118.86(19) . . ?
C9 C10 C15 121.1(2) . . ?
C11 C10 C9 117.3(2) . . ?
C11 C10 C15 121.4(2) . . ?
C12 C11 C10 120.9(2) . . ?
C13 C12 C11 120.6(2) . . ?
C12 C13 C14 121.4(2) . . ?
C9 C14 C18 122.0(2) . . ?
C13 C14 C9 117.0(2) . . ?
C13 C14 C18 120.8(2) . . ?
C10 C15 C16 113.4(3) . . ?
C10 C15 C17 110.4(2) . . ?
C17 C15 C16 109.3(2) . . ?
C14 C18 C19 113.1(2) . . ?
C14 C18 C20 109.2(2) . . ?
C20 C18 C19 109.7(2) . . ?
C22 C21 C26 123.2(2) . . ?
C22 C21 N2 117.6(2) . . ?
C26 C21 N2 119.1(2) . . ?
C21 C22 C27 122.7(2) . . ?
C23 C22 C21 117.0(2) . . ?
C23 C22 C27 120.3(2) . . ?
C24 C23 C22 121.3(2) . . ?
C23 C24 C25 120.3(2) . . ?
C24 C25 C26 121.0(2) . . ?
C21 C26 C30 122.6(2) . . ?
C25 C26 C21 117.1(2) . . ?
C25 C26 C30 120.3(2) . . ?
C22 C27 C28 112.8(2) . . ?
C22 C27 C29 111.5(2) . . ?
C28 C27 C29 109.8(2) . . ?
C26 C30 C31 112.6(2) . . ?
C26 C30 C32 110.4(2) . . ?
C32 C30 C31 111.0(2) . . ?
N3 C33 Ni2 130.26(16) . . ?
N4 C33 N3 103.53(18) . . ?
N4 C33 Ni2 126.08(16) . . ?
C35 C34 N3 107.41(19) . . ?
C34 C35 N4 106.63(19) . . ?
C37 C36 C40 109.0(2) . . ?
C37 C36 Ni2 71.37(13) . . ?
C40 C36 Ni2 73.92(14) . . ?
C36 C37 Ni2 69.59(14) . . ?
C38 C37 C36 106.5(2) . . ?
C38 C37 Ni2 69.06(14) . . ?
C37 C38 C39 108.4(2) . . ?
C37 C38 Ni2 72.05(13) . . ?
C39 C38 Ni2 73.35(13) . . ?
C38 C39 Ni2 67.34(13) . . ?
C40 C39 C38 108.1(2) . . ?
C40 C39 Ni2 72.33(14) . . ?
C36 C40 Ni2 67.51(13) . . ?
C39 C40 C36 107.8(2) . . ?
C39 C40 Ni2 70.77(13) . . ?
C42 C41 C46 122.5(2) . . ?
C42 C41 N3 118.03(19) . . ?
C46 C41 N3 119.3(2) . . ?
C41 C42 C47 121.8(2) . . ?
C43 C42 C41 117.4(2) . . ?
C43 C42 C47 120.6(2) . . ?
C44 C43 C42 121.3(2) . . ?
C45 C44 C43 120.1(2) . . ?
C44 C45 C46 121.5(2) . . ?
C41 C46 C50 123.7(2) . . ?
C45 C46 C41 117.2(2) . . ?
C45 C46 C50 118.9(2) . . ?
C42 C47 C48 110.14(19) . . ?
C42 C47 C49 113.8(2) . . ?
C49 C47 C48 109.7(2) . . ?
C46 C50 C51 109.74(19) . . ?
C46 C50 C52 113.2(2) . . ?
C52 C50 C51 109.19(19) . . ?
C54 C53 N4 118.1(2) . . ?
C58 C53 C54 122.8(2) . . ?
C58 C53 N4 119.10(19) . . ?
C53 C54 C59 122.6(2) . . ?
C55 C54 C53 117.3(2) . . ?
C55 C54 C59 120.1(2) . . ?
C56 C55 C54 121.1(2) . . ?
C55 C56 C57 120.3(2) . . ?
C56 C57 C58 121.1(2) . . ?
C53 C58 C62 122.82(19) . . ?
C57 C58 C53 117.3(2) . . ?
C57 C58 C62 119.8(2) . . ?
C54 C59 C60 110.4(2) . . ?
C54 C59 C61 113.0(2) . . ?
C60 C59 C61 109.3(2) . . ?
C58 C62 C63 109.06(19) . . ?
C58 C62 C64 112.5(2) . . ?
C63 C62 C64 111.1(2) . . ?
C100 C101 C102 116.9(5) . . ?
C101 C102 C103 119.7(4) . . ?
C104 C103 C102 119.5(5) . . ?
C103 C104 C105 118.3(6) . . ?
C1 N1 C2 111.59(18) . . ?
C1 N1 C9 125.45(18) . . ?
C2 N1 C9 122.89(18) . . ?
C1 N2 C3 111.53(18) . . ?
C1 N2 C21 127.21(19) . . ?
C3 N2 C21 120.84(18) . . ?
C33 N3 C34 110.92(18) . . ?
C33 N3 C41 126.11(18) . . ?
C34 N3 C41 122.66(18) . . ?
C33 N4 C35 111.49(18) . . ?
C33 N4 C53 124.18(18) . . ?
C35 N4 C53 123.74(18) . . ?
C1 Ni1 C4 162.72(10) . . ?
C1 Ni1 C5 124.71(9) . . ?
C1 Ni1 C6 103.93(9) . . ?
C1 Ni1 C7 116.04(9) . . ?
C1 Ni1 C8 149.93(9) . . ?
C1 Ni1 Te1 91.79(6) . . ?
C4 Ni1 C5 38.59(9) . . ?
C4 Ni1 C6 65.33(9) . . ?
C4 Ni1 C7 64.93(9) . . ?
C4 Ni1 C8 39.77(9) . . ?
C4 Ni1 Te1 99.21(7) . . ?
C5 Ni1 C7 64.71(9) . . ?
C5 Ni1 Te1 129.44(7) . . ?
C6 Ni1 C5 38.89(9) . . ?
C6 Ni1 C7 38.95(9) . . ?
C6 Ni1 C8 64.78(9) . . ?
C6 Ni1 Te1 164.26(7) . . ?
C7 Ni1 Te1 133.37(7) . . ?
C8 Ni1 C5 65.06(9) . . ?
C8 Ni1 C7 37.65(9) . . ?
C8 Ni1 Te1 101.77(7) . . ?
C33 Ni2 C36 107.47(9) . . ?
C33 Ni2 C37 130.67(10) . . ?
C33 Ni2 C38 169.44(10) . . ?
C33 Ni2 C39 145.92(10) . . ?
C33 Ni2 C40 115.25(9) . . ?
C33 Ni2 Te2 90.41(6) . . ?
C36 Ni2 C37 39.04(10) . . ?
C36 Ni2 C39 63.87(10) . . ?
C36 Ni2 C40 38.57(10) . . ?
C36 Ni2 Te2 162.05(7) . . ?
C37 Ni2 C39 64.80(10) . . ?
C37 Ni2 C40 64.61(10) . . ?
C37 Ni2 Te2 126.26(7) . . ?
C38 Ni2 C36 65.15(9) . . ?
C38 Ni2 C37 38.89(10) . . ?
C38 Ni2 C39 39.31(10) . . ?
C38 Ni2 C40 64.30(9) . . ?
C38 Ni2 Te2 96.91(7) . . ?
C39 Ni2 C40 36.90(10) . . ?
C39 Ni2 Te2 102.10(7) . . ?
C40 Ni2 Te2 134.32(7) . . ?
Ni1 Te1 Te2 108.927(10) . . ?
Ni2 Te2 Te1 105.377(10) . . ?

_database_code_depnum_ccdc_archive 'CCDC 995934'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_7-S
_audit_creation_date             2013-11-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C64 H82 N4 Ni2 S3)'
_chemical_formula_sum            'C128 H164 N8 Ni4 S6'
_chemical_formula_weight         2241.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C64 H82 N4 Ni S2'
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.6760(4)
_cell_length_b                   18.4118(5)
_cell_length_c                   38.8467(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.027(2)
_cell_angle_gamma                90.00
_cell_volume                     11861.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18037
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      73.4800
_cell_measurement_theta_min      3.2610
_exptl_absorpt_coefficient_mu    2.086
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    purple
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4784
_exptl_crystal_size_max          0.0873
_exptl_crystal_size_mid          0.0823
_exptl_crystal_size_min          0.0742
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            47574
_diffrn_reflns_theta_full        66.97
_diffrn_reflns_theta_max         73.76
_diffrn_reflns_theta_min         3.32
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector_area_resol_mean 10.3546
_diffrn_measured_fraction_theta_full 0.9870
_diffrn_measured_fraction_theta_max 0.9517
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0003307000
_diffrn_orient_matrix_UB_12      0.0658794000
_diffrn_orient_matrix_UB_13      -0.0244127000
_diffrn_orient_matrix_UB_21      0.0037180000
_diffrn_orient_matrix_UB_22      -0.0515834000
_diffrn_orient_matrix_UB_23      -0.0310309000
_diffrn_orient_matrix_UB_31      -0.0928244000
_diffrn_orient_matrix_UB_32      -0.0018963000
_diffrn_orient_matrix_UB_33      -0.0055073000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                19041
_reflns_number_total             22844
_reflns_odcompleteness_completeness 98.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2σ(I)
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49)'
_computing_data_collection       
'CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1315
_refine_ls_number_reflns         22844
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0467P)²+3.8796P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0961
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H2(0.032) H3(0.033) H4(0.038) H5(0.038) H6(0.037) H7(0.039)
 H8(0.04) H11(0.042) H12(0.042) H13(0.034) H15(0.041) H16A(0.068) H16B(0.068)
 H16C(0.068) H17A(0.073) H17B(0.073) H17C(0.073) H18(0.032) H19A(0.05)
 H19B(0.05) H19C(0.05) H20A(0.058) H20B(0.058) H20C(0.058) H23(0.049) H24(0.05)
 H25(0.043) H27(0.052) H28A(0.09) H28B(0.09) H28C(0.09) H29A(0.088) H29B(0.088)
 H29C(0.088) H30(0.034) H31A(0.053) H31B(0.053) H31C(0.053) H32A(0.057)
 H32B(0.057) H32C(0.057) H34(0.031) H35(0.03) H36(0.042) H37(0.042) H38(0.039)
 H39(0.039) H40(0.04) H43(0.052) H44(0.059) H45(0.052) H47(0.047) H48A(0.094)
 H48B(0.094) H48C(0.094) H49A(0.069) H49B(0.069) H49C(0.069) H50(0.042)
 H51A(0.071) H51B(0.071) H51C(0.071) H52A(0.066) H52B(0.066) H52C(0.066)
 H55(0.039) H56(0.043) H57(0.041) H59(0.037) H60A(0.093) H60B(0.093)
 H60C(0.093) H61A(0.09) H61B(0.09) H61C(0.09) H62(0.04) H63A(0.072) H63B(0.072)
 H63C(0.072) H64A(0.066) H64B(0.066) H64C(0.066) H66(0.034) H67(0.037)
 H68(0.046) H69(0.049) H70(0.047) H71(0.041) H72(0.043) H75(0.043) H76(0.047)
 H77(0.041) H79(0.039) H80A(0.076) H80B(0.076) H80C(0.076) H81A(0.069)
 H81B(0.069) H81C(0.069) H82(0.038) H83A(0.059) H83B(0.059) H83C(0.059)
 H84A(0.065) H84B(0.065) H84C(0.065) H87(0.055) H88(0.061) H89(0.054)
 H91(0.043) H92A(0.07) H92B(0.07) H92C(0.07) H93A(0.067) H93B(0.067)
 H93C(0.067) H94(0.048) H95A(0.09) H95B(0.09) H95C(0.09) H96A(0.089)
 H96B(0.089) H96C(0.089) H98(0.031) H99(0.031) H100(0.044) H101(0.043)
 H102(0.038) H103(0.036) H104(0.041) H107(0.041) H108(0.045) H109(0.04)
 H111(0.039) H11A(0.068) H11B(0.068) H11C(0.068) H11D(0.064) H11E(0.064)
 H11F(0.064) H114(0.034) H11G(0.058) H11H(0.058) H11I(0.058) H11J(0.057)
 H11K(0.057) H11L(0.057) H119(0.042) H120(0.046) H121(0.041) H123(0.037)
 H12A(0.07) H12B(0.07) H12C(0.07) H12D(0.062) H12E(0.062) H12F(0.062)
 H126(0.039) H12G(0.062) H12H(0.062) H12I(0.062) H12J(0.072) H12K(0.072)
 H12L(0.072)
 Fixed X: H2(-0.0726) H3(-0.1177) H4(-0.0874) H5(0.0351) H6(0.1459) H7(0.0868)
 H8(-0.0589) H11(-0.0113) H12(0.1115) H13(0.1804) H15(-0.1079) H16A(-0.1685)
 H16B(-0.1091) H16C(-0.0763) H17A(-0.2197) H17B(-0.1621) H17C(-0.1619)
 H18(0.1275) H19A(0.2595) H19B(0.2514) H19C(0.2522) H20A(0.1453) H20B(0.1295)
 H20C(0.0601) H23(-0.2169) H24(-0.1268) H25(-0.0018) H27(-0.1811) H28A(-0.2823)
 H28B(-0.2014) H28C(-0.27) H29A(-0.3149) H29B(-0.3033) H29C(-0.2545)
 H30(0.0846) H31A(0.1045) H31B(0.0169) H31C(0.0316) H32A(0.1781) H32B(0.1108)
 H32C(0.1387) H34(0.4227) H35(0.4276) H36(0.4842) H37(0.3749) H38(0.4027)
 H39(0.5346) H40(0.5763) H43(0.5573) H44(0.4449) H45(0.3239) H47(0.5622)
 H48A(0.6891) H48B(0.6229) H48C(0.6604) H49A(0.6608) H49B(0.6283) H49C(0.5743)
 H50(0.2815) H51A(0.1595) H51B(0.2059) H51C(0.2133) H52A(0.2209) H52B(0.3148)
 H52C(0.2729) H55(0.3594) H56(0.4893) H57(0.591) H59(0.2958) H60A(0.1945)
 H60B(0.275) H60C(0.2465) H61A(0.2774) H61B(0.1959) H61C(0.2435) H62(0.5734)
 H63A(0.7095) H63B(0.6869) H63C(0.6581) H64A(0.6513) H64B(0.5608) H64C(0.6242)
 H66(0.5142) H67(0.4726) H68(0.4374) H69(0.4854) H70(0.6298) H71(0.6694)
 H72(0.5463) H75(0.4998) H76(0.6137) H77(0.6989) H79(0.4436) H80A(0.3563)
 H80B(0.3982) H80C(0.446) H81A(0.3202) H81B(0.3861) H81C(0.3624) H82(0.6787)
 H83A(0.8158) H83B(0.7867) H83C(0.7973) H84A(0.7213) H84B(0.6983) H84C(0.6308)
 H87(0.5372) H88(0.4072) H89(0.3213) H91(0.6345) H92A(0.731) H92B(0.663)
 H92C(0.6815) H93A(0.6693) H93B(0.5803) H93C(0.5972) H94(0.3766) H95A(0.2525)
 H95B(0.3178) H95C(0.2544) H96A(0.2589) H96B(0.2633) H96C(0.3304) H98(0.9883)
 H99(1.0143) H100(1.09) H101(0.9669) H102(0.8801) H103(0.9551) H104(1.0909)
 H107(0.78) H108(0.8737) H109(1.0072) H111(0.8134) H11A(0.6748) H11B(0.7172)
 H11C(0.6907) H11D(0.7426) H11E(0.7645) H11F(0.8326) H114(1.0957) H11G(1.1971)
 H11H(1.1331) H11I(1.1329) H11J(1.1584) H11K(1.0695) H11L(1.0908) H119(0.917)
 H120(1.0448) H121(1.1476) H123(0.8462) H12A(0.8032) H12B(0.8954) H12C(0.8674)
 H12D(0.7378) H12E(0.7974) H12F(0.7881) H126(1.1283) H12G(1.2468) H12H(1.1726)
 H12I(1.2269) H12J(1.245) H12K(1.2212) H12L(1.1677)
 Fixed Y: H2(1.006) H3(1.0132) H4(0.7249) H5(0.6794) H6(0.6704) H7(0.6915)
 H8(0.7206) H11(0.7995) H12(0.8465) H13(0.9224) H15(0.8194) H16A(0.7237)
 H16B(0.7354) H16C(0.7081) H17A(0.8468) H17B(0.9141) H17C(0.8657) H18(0.9629)
 H19A(1.0026) H19B(0.92) H19C(0.9783) H20A(1.0849) H20B(1.0647) H20C(1.0571)
 H23(0.8407) H24(0.8646) H25(0.9123) H27(0.8663) H28A(0.7788) H28B(0.7497)
 H28C(0.7777) H29A(0.908) H29B(0.9141) H29C(0.9651) H30(0.9337) H31A(1.0579)
 H31B(1.0437) H31C(1.0577) H32A(0.9654) H32B(0.9605) H32C(0.8903) H34(0.464)
 H35(0.5074) H36(0.8077) H37(0.8692) H38(0.8523) H39(0.7884) H40(0.7485)
 H43(0.5783) H44(0.5523) H45(0.5318) H47(0.624) H48A(0.6429) H48B(0.681)
 H48C(0.6071) H49A(0.5341) H49B(0.4919) H49C(0.4997) H50(0.5458) H51A(0.5503)
 H51B(0.5496) H51C(0.6167) H52A(0.4334) H52B(0.4251) H52C(0.4291) H55(0.759)
 H56(0.7656) H57(0.7017) H59(0.6801) H60A(0.7534) H60B(0.7976) H60C(0.7688)
 H61A(0.5828) H61B(0.6236) H61C(0.6365) H62(0.5981) H63A(0.6285) H63B(0.6741)
 H63C(0.6995) H64A(0.5187) H64B(0.5163) H64C(0.5598) H66(0.019) H67(-0.0197)
 H68(0.2844) H69(0.2398) H70(0.2752) H71(0.3464) H72(0.3635) H75(0.2892)
 H76(0.2622) H77(0.1717) H79(0.2198) H80A(0.3141) H80B(0.32) H80C(0.3404)
 H81A(0.1877) H81B(0.1286) H81C(0.1843) H82(0.0645) H83A(0.0675) H83B(0.1456)
 H83C(0.1251) H84A(-0.02) H84B(0.0346) H84C(0.0008) H87(0.0709) H88(0.1097)
 H89(0.1306) H91(0.0578) H92A(0.0502) H92B(0.0561) H92C(0.1223) H93A(-0.0591)
 H93B(-0.058) H93C(-0.0576) H94(0.1338) H95A(0.1924) H95B(0.2299) H95C(0.1773)
 H96A(0.0637) H96B(0.0403) H96C(0.0151) H98(0.5096) H99(0.5422) H100(0.2579)
 H101(0.21) H102(0.1515) H103(0.1529) H104(0.207) H107(0.2981) H108(0.256)
 H109(0.2886) H111(0.375) H11A(0.3666) H11B(0.2944) H11C(0.3515) H11D(0.4821)
 H11E(0.4729) H11F(0.4886) H114(0.3853) H11G(0.3194) H11H(0.2843) H11I(0.2651)
 H11J(0.4398) H11K(0.4679) H11L(0.409) H119(0.4502) H120(0.4247) H121(0.4058)
 H123(0.4493) H12A(0.5685) H12B(0.5676) H12C(0.5747) H12D(0.4627) H12E(0.4657)
 H12F(0.3938) H126(0.4037) H12G(0.3413) H12H(0.2997) H12I(0.3479) H12J(0.4746)
 H12K(0.4852) H12L(0.5191)
 Fixed Z: H2(0.183) H3(0.1209) H4(0.1458) H5(0.1825) H6(0.1444) H7(0.0827)
 H8(0.0831) H11(0.2717) H12(0.2927) H13(0.259) H15(0.1863) H16A(0.2135)
 H16B(0.2471) H16C(0.213) H17A(0.2161) H17B(0.2161) H17C(0.2493) H18(0.1705)
 H19A(0.187) H19B(0.1958) H19C(0.2253) H20A(0.187) H20B(0.2249) H20C(0.1946)
 H23(0.0276) H24(-0.0117) H25(0.0061) H27(0.1195) H28A(0.1095) H28B(0.0975)
 H28C(0.07) H29A(0.1077) H29B(0.0682) H29C(0.0952) H30(0.0914) H31A(0.0817)
 H31B(0.0913) H31C(0.0527) H32A(0.0532) H32B(0.022) H32C(0.0427) H34(0.1454)
 H35(0.2051) H36(0.1954) H37(0.1578) H38(0.0956) H39(0.0953) H40(0.1562)
 H43(0.0382) H44(0.0013) H45(0.022) H47(0.1264) H48A(0.1079) H48B(0.0825)
 H48C(0.0721) H49A(0.139) H49B(0.1053) H49C(0.1358) H50(0.1094) H51A(0.0738)
 H51B(0.0408) H51C(0.0657) H52A(0.0929) H52B(0.0996) H52C(0.0616) H55(0.2671)
 H56(0.2936) H57(0.2716) H59(0.1863) H60A(0.2037) H60B(0.2043) H60C(0.239)
 H61A(0.2235) H61B(0.2132) H61C(0.2497) H62(0.1937) H63A(0.208) H63B(0.2397)
 H63C(0.2019) H64A(0.2308) H64B(0.2384) H64C(0.263) H66(0.0384) H67(0.094)
 H68(0.1127) H69(0.1727) H70(0.1852) H71(0.1342) H72(0.0923) H75(-0.0173) H76(-
 0.0434) H77(-0.0216) H79(0.0606) H80A(0.0411) H80B(0.0069) H80C(0.0425)
 H81A(0.0295) H81B(0.0251) H81C(-0.0047) H82(0.0533) H83A(0.0442) H83B(0.0532)
 H83C(0.0148) H84A(0.0137) H84B(-0.0167) H84C(0.0035) H87(0.2272) H88(0.2308)
 H89(0.1815) H91(0.1502) H92A(0.1984) H92B(0.2232) H92C(0.1999) H93A(0.1709)
 H93B(0.1533) H93C(0.1937) H94(0.0958) H95A(0.0967) H95B(0.1228) H95C(0.1365)
 H96A(0.0835) H96B(0.1224) H96C(0.0997) H98(0.0619) H99(0.1234) H100(0.0952)
 H101(0.0589) H102(0.099) H103(0.1591) H104(0.1552) H107(0.0052) H108(-0.0293)
 H109(-0.0178) H111(0.086) H11A(0.0696) H11B(0.0601) H11C(0.0312) H11D(0.0697)
 H11E(0.0317) H11F(0.0617) H114(0.056) H11G(0.0325) H11H(0.0049) H11I(0.0442)
 H11J(0.0108) H11K(0.0104) H11L(-0.0163) H119(0.2405) H120(0.2652) H121(0.2311)
 H123(0.1518) H12A(0.1615) H12B(0.1567) H12C(0.1938) H12D(0.185) H12E(0.219)
 H12F(0.1973) H126(0.1384) H12G(0.1577) H12H(0.1698) H12I(0.1961) H12J(0.1524)
 H12K(0.1901) H12L(0.1586)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.00485(10) 0.87740(11) 0.14020(4) 0.0218(4) Uani 1 1 d . . .
C2 C -0.05972(11) 0.97398(11) 0.16591(5) 0.0271(4) Uani 1 1 d . . .
H2 H -0.0726 1.0060 0.1830 0.032 Uiso 1 1 calc R . .
C3 C -0.08441(11) 0.97790(11) 0.13199(5) 0.0272(4) Uani 1 1 d . . .
H3 H -0.1177 1.0132 0.1209 0.033 Uiso 1 1 calc R . .
C4 C -0.03879(12) 0.71156(12) 0.13786(6) 0.0319(4) Uani 1 1 d . . .
H4 H -0.0874 0.7249 0.1458 0.038 Uiso 1 1 calc R . .
C5 C 0.03090(13) 0.68836(12) 0.15882(6) 0.0318(4) Uani 1 1 d . . .
H5 H 0.0351 0.6794 0.1825 0.038 Uiso 1 1 calc R . .
C6 C 0.09232(13) 0.68144(11) 0.13722(6) 0.0312(4) Uani 1 1 d . . .
H6 H 0.1459 0.6704 0.1444 0.037 Uiso 1 1 calc R . .
C7 C 0.05894(13) 0.69418(12) 0.10218(6) 0.0324(4) Uani 1 1 d . . .
H7 H 0.0868 0.6915 0.0827 0.039 Uiso 1 1 calc R . .
C8 C -0.02231(13) 0.71122(12) 0.10232(6) 0.0334(4) Uani 1 1 d . . .
H8 H -0.0589 0.7206 0.0831 0.040 Uiso 1 1 calc R . .
C9 C 0.02495(11) 0.89164(11) 0.20446(4) 0.0232(4) Uani 1 1 d . . .
C10 C -0.01894(12) 0.84582(12) 0.22433(5) 0.0277(4) Uani 1 1 d . . .
C11 C 0.01584(13) 0.82985(13) 0.25772(5) 0.0347(5) Uani 1 1 d . . .
H11 H -0.0113 0.7995 0.2717 0.042 Uiso 1 1 calc R . .
C12 C 0.08945(13) 0.85807(13) 0.27038(5) 0.0346(5) Uani 1 1 d . . .
H12 H 0.1115 0.8465 0.2927 0.042 Uiso 1 1 calc R . .
C13 C 0.13080(12) 0.90362(12) 0.25010(5) 0.0284(4) Uani 1 1 d . . .
H13 H 0.1804 0.9224 0.2590 0.034 Uiso 1 1 calc R . .
C14 C 0.09956(11) 0.92191(11) 0.21647(5) 0.0240(4) Uani 1 1 d . . .
C15 C -0.10202(13) 0.81741(13) 0.21160(5) 0.0341(5) Uani 1 1 d . . .
H15 H -0.1079 0.8194 0.1863 0.041 Uiso 1 1 calc R . .
C16 C -0.11520(15) 0.73888(14) 0.22231(7) 0.0451(6) Uani 1 1 d . . .
H16A H -0.1685 0.7237 0.2135 0.068 Uiso 1 1 calc R . .
H16B H -0.1091 0.7354 0.2471 0.068 Uiso 1 1 calc R . .
H16C H -0.0763 0.7081 0.2130 0.068 Uiso 1 1 calc R . .
C17 C -0.16755(14) 0.86549(16) 0.22448(7) 0.0484(6) Uani 1 1 d . . .
H17A H -0.2197 0.8468 0.2161 0.073 Uiso 1 1 calc R . .
H17B H -0.1621 0.9141 0.2161 0.073 Uiso 1 1 calc R . .
H17C H -0.1619 0.8657 0.2493 0.073 Uiso 1 1 calc R . .
C18 C 0.14313(12) 0.97443(11) 0.19489(5) 0.0270(4) Uani 1 1 d . . .
H18 H 0.1275 0.9629 0.1705 0.032 Uiso 1 1 calc R . .
C19 C 0.23514(12) 0.96825(12) 0.20135(6) 0.0334(4) Uani 1 1 d . . .
H19A H 0.2595 1.0026 0.1870 0.050 Uiso 1 1 calc R . .
H19B H 0.2514 0.9200 0.1958 0.050 Uiso 1 1 calc R . .
H19C H 0.2522 0.9783 0.2253 0.050 Uiso 1 1 calc R . .
C20 C 0.11707(14) 1.05257(12) 0.20094(6) 0.0384(5) Uani 1 1 d . . .
H20A H 0.1453 1.0849 0.1870 0.058 Uiso 1 1 calc R . .
H20B H 0.1295 1.0647 0.2249 0.058 Uiso 1 1 calc R . .
H20C H 0.0601 1.0571 0.1946 0.058 Uiso 1 1 calc R . .
C21 C -0.07057(11) 0.90223(11) 0.08046(5) 0.0259(4) Uani 1 1 d . . .
C22 C -0.14695(13) 0.87379(12) 0.07051(6) 0.0335(4) Uani 1 1 d . . .
C23 C -0.16657(14) 0.85994(13) 0.03524(6) 0.0407(5) Uani 1 1 d . . .
H23 H -0.2169 0.8407 0.0276 0.049 Uiso 1 1 calc R . .
C24 C -0.11267(15) 0.87432(14) 0.01168(6) 0.0416(5) Uani 1 1 d . . .
H24 H -0.1268 0.8646 -0.0117 0.050 Uiso 1 1 calc R . .
C25 C -0.03766(14) 0.90310(13) 0.02238(5) 0.0356(5) Uani 1 1 d . . .
H25 H -0.0018 0.9123 0.0061 0.043 Uiso 1 1 calc R . .
C26 C -0.01499(12) 0.91853(11) 0.05714(5) 0.0269(4) Uani 1 1 d . . .
C27 C -0.20852(13) 0.86078(15) 0.09605(6) 0.0434(6) Uani 1 1 d . . .
H27 H -0.1811 0.8663 0.1195 0.052 Uiso 1 1 calc R . .
C28 C -0.24381(17) 0.78473(18) 0.09296(9) 0.0598(8) Uani 1 1 d . . .
H28A H -0.2823 0.7788 0.1095 0.090 Uiso 1 1 calc R . .
H28B H -0.2014 0.7497 0.0975 0.090 Uiso 1 1 calc R . .
H28C H -0.2700 0.7777 0.0700 0.090 Uiso 1 1 calc R . .
C29 C -0.27668(16) 0.91729(19) 0.09133(8) 0.0587(7) Uani 1 1 d . . .
H29A H -0.3149 0.9080 0.1077 0.088 Uiso 1 1 calc R . .
H29B H -0.3033 0.9141 0.0682 0.088 Uiso 1 1 calc R . .
H29C H -0.2545 0.9651 0.0952 0.088 Uiso 1 1 calc R . .
C30 C 0.06476(11) 0.95459(12) 0.06894(5) 0.0287(4) Uani 1 1 d . . .
H30 H 0.0846 0.9337 0.0914 0.034 Uiso 1 1 calc R . .
C31 C 0.05340(13) 1.03600(13) 0.07415(6) 0.0355(5) Uani 1 1 d . . .
H31A H 0.1045 1.0579 0.0817 0.053 Uiso 1 1 calc R . .
H31B H 0.0169 1.0437 0.0913 0.053 Uiso 1 1 calc R . .
H31C H 0.0316 1.0577 0.0527 0.053 Uiso 1 1 calc R . .
C32 C 0.12907(13) 0.94148(13) 0.04443(6) 0.0377(5) Uani 1 1 d . . .
H32A H 0.1781 0.9654 0.0532 0.057 Uiso 1 1 calc R . .
H32B H 0.1108 0.9605 0.0220 0.057 Uiso 1 1 calc R . .
H32C H 0.1387 0.8903 0.0427 0.057 Uiso 1 1 calc R . .
C33 C 0.42522(10) 0.63574(10) 0.15072(5) 0.0212(3) Uani 1 1 d . . .
C34 C 0.42389(11) 0.51216(11) 0.15260(5) 0.0256(4) Uani 1 1 d . . .
H34 H 0.4227 0.4640 0.1454 0.031 Uiso 1 1 calc R . .
C35 C 0.42659(11) 0.53591(11) 0.18532(5) 0.0253(4) Uani 1 1 d . . .
H35 H 0.4276 0.5074 0.2051 0.030 Uiso 1 1 calc R . .
C36 C 0.47916(13) 0.80982(12) 0.17133(6) 0.0350(5) Uani 1 1 d . . .
H36 H 0.4842 0.8077 0.1954 0.042 Uiso 1 1 calc R . .
C37 C 0.41859(13) 0.84451(12) 0.15031(6) 0.0350(5) Uani 1 1 d . . .
H37 H 0.3749 0.8692 0.1578 0.042 Uiso 1 1 calc R . .
C38 C 0.43503(13) 0.83576(11) 0.11493(6) 0.0328(4) Uani 1 1 d . . .
H38 H 0.4027 0.8523 0.0956 0.039 Uiso 1 1 calc R . .
C39 C 0.50772(12) 0.79816(12) 0.11453(6) 0.0321(4) Uani 1 1 d . . .
H39 H 0.5346 0.7884 0.0953 0.039 Uiso 1 1 calc R . .
C40 C 0.53234(12) 0.77794(12) 0.14902(6) 0.0337(5) Uani 1 1 d . . .
H40 H 0.5763 0.7485 0.1562 0.040 Uiso 1 1 calc R . .
C41 C 0.42842(12) 0.56849(10) 0.09467(5) 0.0254(4) Uani 1 1 d . . .
C42 C 0.50411(13) 0.57935(11) 0.08280(6) 0.0321(4) Uani 1 1 d . . .
C43 C 0.50807(16) 0.57193(14) 0.04710(6) 0.0437(6) Uani 1 1 d . . .
H43 H 0.5573 0.5783 0.0382 0.052 Uiso 1 1 calc R . .
C44 C 0.44099(18) 0.55549(15) 0.02495(6) 0.0489(6) Uani 1 1 d . . .
H44 H 0.4449 0.5523 0.0013 0.059 Uiso 1 1 calc R . .
C45 C 0.36857(16) 0.54373(14) 0.03735(6) 0.0436(6) Uani 1 1 d . . .
H45 H 0.3239 0.5318 0.0220 0.052 Uiso 1 1 calc R . .
C46 C 0.36024(13) 0.54936(12) 0.07270(5) 0.0311(4) Uani 1 1 d . . .
C47 C 0.57847(13) 0.59395(13) 0.10752(7) 0.0389(5) Uani 1 1 d . . .
H47 H 0.5622 0.6240 0.1264 0.047 Uiso 1 1 calc R . .
C48 C 0.64374(16) 0.63500(16) 0.09096(10) 0.0625(9) Uani 1 1 d . . .
H48A H 0.6891 0.6429 0.1079 0.094 Uiso 1 1 calc R . .
H48B H 0.6229 0.6810 0.0825 0.094 Uiso 1 1 calc R . .
H48C H 0.6604 0.6071 0.0721 0.094 Uiso 1 1 calc R . .
C49 C 0.61377(14) 0.52333(14) 0.12338(7) 0.0461(6) Uani 1 1 d . . .
H49A H 0.6608 0.5341 0.1390 0.069 Uiso 1 1 calc R . .
H49B H 0.6283 0.4919 0.1053 0.069 Uiso 1 1 calc R . .
H49C H 0.5743 0.4997 0.1358 0.069 Uiso 1 1 calc R . .
C50 C 0.28054(12) 0.52953(12) 0.08536(6) 0.0348(5) Uani 1 1 d . . .
H50 H 0.2815 0.5458 0.1094 0.042 Uiso 1 1 calc R . .
C51 C 0.20807(15) 0.56479(15) 0.06447(7) 0.0476(6) Uani 1 1 d . . .
H51A H 0.1595 0.5503 0.0738 0.071 Uiso 1 1 calc R . .
H51B H 0.2059 0.5496 0.0408 0.071 Uiso 1 1 calc R . .
H51C H 0.2133 0.6167 0.0657 0.071 Uiso 1 1 calc R . .
C52 C 0.27142(15) 0.44649(14) 0.08480(7) 0.0438(5) Uani 1 1 d . . .
H52A H 0.2209 0.4334 0.0929 0.066 Uiso 1 1 calc R . .
H52B H 0.3148 0.4251 0.0996 0.066 Uiso 1 1 calc R . .
H52C H 0.2729 0.4291 0.0616 0.066 Uiso 1 1 calc R . .
C53 C 0.44379(11) 0.65521(11) 0.21491(5) 0.0243(4) Uani 1 1 d . . .
C54 C 0.38036(12) 0.69254(12) 0.22799(5) 0.0269(4) Uani 1 1 d . . .
C55 C 0.39999(13) 0.73341(13) 0.25773(5) 0.0329(4) Uani 1 1 d . . .
H55 H 0.3594 0.7590 0.2671 0.039 Uiso 1 1 calc R . .
C56 C 0.47799(14) 0.73728(13) 0.27382(5) 0.0361(5) Uani 1 1 d . . .
H56 H 0.4893 0.7656 0.2936 0.043 Uiso 1 1 calc R . .
C57 C 0.53876(13) 0.69925(13) 0.26056(5) 0.0338(5) Uani 1 1 d . . .
H57 H 0.5910 0.7017 0.2716 0.041 Uiso 1 1 calc R . .
C58 C 0.52309(11) 0.65700(12) 0.23075(5) 0.0276(4) Uani 1 1 d . . .
C59 C 0.29406(12) 0.68922(13) 0.21104(5) 0.0306(4) Uani 1 1 d . . .
H59 H 0.2958 0.6801 0.1863 0.037 Uiso 1 1 calc R . .
C60 C 0.24839(17) 0.75852(16) 0.21484(9) 0.0617(8) Uani 1 1 d . . .
H60A H 0.1945 0.7534 0.2037 0.093 Uiso 1 1 calc R . .
H60B H 0.2750 0.7976 0.2043 0.093 Uiso 1 1 calc R . .
H60C H 0.2465 0.7688 0.2390 0.093 Uiso 1 1 calc R . .
C61 C 0.24857(15) 0.62736(17) 0.22570(9) 0.0599(8) Uani 1 1 d . . .
H61A H 0.2774 0.5828 0.2235 0.090 Uiso 1 1 calc R . .
H61B H 0.1959 0.6236 0.2132 0.090 Uiso 1 1 calc R . .
H61C H 0.2435 0.6365 0.2497 0.090 Uiso 1 1 calc R . .
C62 C 0.59116(12) 0.61364(13) 0.21738(5) 0.0334(5) Uani 1 1 d . . .
H62 H 0.5734 0.5981 0.1937 0.040 Uiso 1 1 calc R . .
C63 C 0.66864(13) 0.65809(17) 0.21668(7) 0.0480(6) Uani 1 1 d . . .
H63A H 0.7095 0.6285 0.2080 0.072 Uiso 1 1 calc R . .
H63B H 0.6869 0.6741 0.2397 0.072 Uiso 1 1 calc R . .
H63C H 0.6581 0.6995 0.2019 0.072 Uiso 1 1 calc R . .
C64 C 0.60845(13) 0.54585(15) 0.23944(7) 0.0437(6) Uani 1 1 d . . .
H64A H 0.6513 0.5187 0.2308 0.066 Uiso 1 1 calc R . .
H64B H 0.5608 0.5163 0.2384 0.066 Uiso 1 1 calc R . .
H64C H 0.6242 0.5598 0.2630 0.066 Uiso 1 1 calc R . .
C65 C 0.54313(10) 0.14003(11) 0.09609(5) 0.0214(4) Uani 1 1 d . . .
C66 C 0.51717(11) 0.04639(11) 0.05861(5) 0.0282(4) Uani 1 1 d . . .
H66 H 0.5142 0.0190 0.0384 0.034 Uiso 1 1 calc R . .
C67 C 0.49440(12) 0.02508(12) 0.08906(5) 0.0304(4) Uani 1 1 d . . .
H67 H 0.4726 -0.0197 0.0940 0.037 Uiso 1 1 calc R . .
C68 C 0.48779(13) 0.29319(13) 0.12461(6) 0.0381(5) Uani 1 1 d . . .
H68 H 0.4374 0.2844 0.1127 0.046 Uiso 1 1 calc R . .
C69 C 0.51557(14) 0.26613(14) 0.15824(6) 0.0412(6) Uani 1 1 d . . .
H69 H 0.4854 0.2398 0.1727 0.049 Uiso 1 1 calc R . .
C70 C 0.59624(14) 0.28650(14) 0.16531(6) 0.0388(5) Uani 1 1 d . . .
H70 H 0.6298 0.2752 0.1852 0.047 Uiso 1 1 calc R . .
C71 C 0.61834(13) 0.32789(12) 0.13649(6) 0.0340(5) Uani 1 1 d . . .
H71 H 0.6694 0.3464 0.1342 0.041 Uiso 1 1 calc R . .
C72 C 0.55010(13) 0.33576(12) 0.11242(6) 0.0362(5) Uani 1 1 d . . .
H72 H 0.5463 0.3635 0.0923 0.043 Uiso 1 1 calc R . .
C73 C 0.56780(11) 0.16016(11) 0.03403(4) 0.0236(4) Uani 1 1 d . . .
C74 C 0.51431(12) 0.21466(11) 0.02080(5) 0.0275(4) Uani 1 1 d . . .
C75 C 0.53380(13) 0.25229(13) -0.00824(5) 0.0357(5) Uani 1 1 d . . .
H75 H 0.4998 0.2892 -0.0173 0.043 Uiso 1 1 calc R . .
C76 C 0.60216(14) 0.23637(14) -0.02395(5) 0.0388(5) Uani 1 1 d . . .
H76 H 0.6137 0.2622 -0.0434 0.047 Uiso 1 1 calc R . .
C77 C 0.65300(13) 0.18226(14) -0.01080(5) 0.0340(5) Uani 1 1 d . . .
H77 H 0.6989 0.1717 -0.0216 0.041 Uiso 1 1 calc R . .
C78 C 0.63728(11) 0.14265(12) 0.01847(5) 0.0274(4) Uani 1 1 d . . .
C79 C 0.43519(12) 0.22967(13) 0.03565(5) 0.0321(4) Uani 1 1 d . . .
H79 H 0.4436 0.2198 0.0606 0.039 Uiso 1 1 calc R . .
C80 C 0.40624(16) 0.30840(16) 0.03109(7) 0.0505(6) Uani 1 1 d . . .
H80A H 0.3563 0.3141 0.0411 0.076 Uiso 1 1 calc R . .
H80B H 0.3982 0.3200 0.0069 0.076 Uiso 1 1 calc R . .
H80C H 0.4460 0.3404 0.0425 0.076 Uiso 1 1 calc R . .
C81 C 0.36990(13) 0.17772(16) 0.01992(7) 0.0460(6) Uani 1 1 d . . .
H81A H 0.3202 0.1877 0.0295 0.069 Uiso 1 1 calc R . .
H81B H 0.3861 0.1286 0.0251 0.069 Uiso 1 1 calc R . .
H81C H 0.3624 0.1843 -0.0047 0.069 Uiso 1 1 calc R . .
C82 C 0.69388(12) 0.08161(13) 0.03102(5) 0.0315(4) Uani 1 1 d . . .
H82 H 0.6787 0.0645 0.0533 0.038 Uiso 1 1 calc R . .
C83 C 0.78163(12) 0.10735(15) 0.03630(6) 0.0392(5) Uani 1 1 d . . .
H83A H 0.8158 0.0675 0.0442 0.059 Uiso 1 1 calc R . .
H83B H 0.7867 0.1456 0.0532 0.059 Uiso 1 1 calc R . .
H83C H 0.7973 0.1251 0.0148 0.059 Uiso 1 1 calc R . .
C84 C 0.68528(14) 0.01841(14) 0.00550(6) 0.0434(6) Uani 1 1 d . . .
H84A H 0.7213 -0.0200 0.0137 0.065 Uiso 1 1 calc R . .
H84B H 0.6983 0.0346 -0.0167 0.065 Uiso 1 1 calc R . .
H84C H 0.6308 0.0008 0.0035 0.065 Uiso 1 1 calc R . .
C85 C 0.48075(12) 0.08684(12) 0.14542(5) 0.0282(4) Uani 1 1 d . . .
C86 C 0.53329(13) 0.07132(13) 0.17495(5) 0.0339(5) Uani 1 1 d . . .
C87 C 0.50370(15) 0.08037(16) 0.20700(6) 0.0461(6) Uani 1 1 d . . .
H87 H 0.5372 0.0709 0.2272 0.055 Uiso 1 1 calc R . .
C88 C 0.42546(16) 0.10319(17) 0.20919(6) 0.0510(7) Uani 1 1 d . . .
H88 H 0.4072 0.1097 0.2308 0.061 Uiso 1 1 calc R . .
C89 C 0.37419(14) 0.11636(16) 0.17961(6) 0.0447(6) Uani 1 1 d . . .
H89 H 0.3213 0.1306 0.1815 0.054 Uiso 1 1 calc R . .
C90 C 0.40064(12) 0.10865(13) 0.14696(6) 0.0341(5) Uani 1 1 d . . .
C91 C 0.61746(12) 0.04200(14) 0.17237(5) 0.0361(5) Uani 1 1 d . . .
H91 H 0.6345 0.0578 0.1502 0.043 Uiso 1 1 calc R . .
C92 C 0.67897(14) 0.07026(16) 0.20113(6) 0.0467(6) Uani 1 1 d . . .
H92A H 0.7310 0.0502 0.1984 0.070 Uiso 1 1 calc R . .
H92B H 0.6630 0.0561 0.2232 0.070 Uiso 1 1 calc R . .
H92C H 0.6815 0.1223 0.1999 0.070 Uiso 1 1 calc R . .
C93 C 0.61589(15) -0.04088(15) 0.17259(6) 0.0444(6) Uani 1 1 d . . .
H93A H 0.6693 -0.0591 0.1709 0.067 Uiso 1 1 calc R . .
H93B H 0.5803 -0.0580 0.1533 0.067 Uiso 1 1 calc R . .
H93C H 0.5972 -0.0576 0.1937 0.067 Uiso 1 1 calc R . .
C94 C 0.34368(12) 0.12249(15) 0.11454(6) 0.0400(5) Uani 1 1 d . . .
H94 H 0.3766 0.1338 0.0958 0.048 Uiso 1 1 calc R . .
C95 C 0.28682(15) 0.18646(19) 0.11797(9) 0.0601(8) Uani 1 1 d . . .
H95A H 0.2525 0.1924 0.0967 0.090 Uiso 1 1 calc R . .
H95B H 0.3178 0.2299 0.1228 0.090 Uiso 1 1 calc R . .
H95C H 0.2544 0.1773 0.1365 0.090 Uiso 1 1 calc R . .
C96 C 0.29445(16) 0.05398(19) 0.10404(8) 0.0591(8) Uani 1 1 d . . .
H96A H 0.2589 0.0637 0.0835 0.089 Uiso 1 1 calc R . .
H96B H 0.2633 0.0403 0.1224 0.089 Uiso 1 1 calc R . .
H96C H 0.3304 0.0151 0.0997 0.089 Uiso 1 1 calc R . .
C97 C 0.96601(10) 0.37673(10) 0.11173(4) 0.0189(3) Uani 1 1 d . . .
C98 C 0.98483(11) 0.47888(11) 0.08066(5) 0.0260(4) Uani 1 1 d . . .
H98 H 0.9883 0.5096 0.0619 0.031 Uiso 1 1 calc R . .
C99 C 0.99910(11) 0.49680(11) 0.11437(5) 0.0256(4) Uani 1 1 d . . .
H99 H 1.0143 0.5422 0.1234 0.031 Uiso 1 1 calc R . .
C100 C 1.04986(13) 0.22928(13) 0.10313(6) 0.0370(5) Uani 1 1 d . . .
H100 H 1.0900 0.2579 0.0952 0.044 Uiso 1 1 calc R . .
C101 C 0.97876(14) 0.20451(12) 0.08264(5) 0.0360(5) Uani 1 1 d . . .
H101 H 0.9669 0.2100 0.0589 0.043 Uiso 1 1 calc R . .
C102 C 0.93110(13) 0.17088(11) 0.10498(5) 0.0318(4) Uani 1 1 d . . .
H102 H 0.8801 0.1515 0.0990 0.038 Uiso 1 1 calc R . .
C103 C 0.97424(12) 0.17113(11) 0.13917(5) 0.0297(4) Uani 1 1 d . . .
H103 H 0.9551 0.1529 0.1591 0.036 Uiso 1 1 calc R . .
C104 C 1.04929(12) 0.20330(12) 0.13734(6) 0.0339(5) Uani 1 1 d . . .
H104 H 1.0909 0.2070 0.1552 0.041 Uiso 1 1 calc R . .
C105 C 0.93886(11) 0.36710(11) 0.04765(4) 0.0229(4) Uani 1 1 d . . .
C106 C 0.85608(11) 0.35221(12) 0.03978(5) 0.0272(4) Uani 1 1 d . . .
C107 C 0.83401(13) 0.31000(13) 0.01068(5) 0.0346(5) Uani 1 1 d . . .
H107 H 0.7800 0.2981 0.0052 0.041 Uiso 1 1 calc R . .
C108 C 0.88997(14) 0.28526(14) -0.01027(5) 0.0375(5) Uani 1 1 d . . .
H108 H 0.8737 0.2560 -0.0293 0.045 Uiso 1 1 calc R . .
C109 C 0.97010(13) 0.30387(13) -0.00305(5) 0.0334(5) Uani 1 1 d . . .
H109 H 1.0072 0.2886 -0.0178 0.040 Uiso 1 1 calc R . .
C110 C 0.99643(11) 0.34547(11) 0.02613(5) 0.0260(4) Uani 1 1 d . . .
C111 C 0.79349(11) 0.38235(14) 0.06158(5) 0.0329(5) Uani 1 1 d . . .
H111 H 0.8134 0.3750 0.0860 0.039 Uiso 1 1 calc R . .
C112 C 0.71145(13) 0.34528(16) 0.05505(6) 0.0450(6) Uani 1 1 d . . .
H11A H 0.6748 0.3666 0.0696 0.068 Uiso 1 1 calc R . .
H11B H 0.7172 0.2944 0.0601 0.068 Uiso 1 1 calc R . .
H11C H 0.6907 0.3515 0.0312 0.068 Uiso 1 1 calc R . .
C113 C 0.78225(14) 0.46412(15) 0.05560(6) 0.0425(5) Uani 1 1 d . . .
H11D H 0.7426 0.4821 0.0697 0.064 Uiso 1 1 calc R . .
H11E H 0.7645 0.4729 0.0317 0.064 Uiso 1 1 calc R . .
H11F H 0.8326 0.4886 0.0617 0.064 Uiso 1 1 calc R . .
C114 C 1.08493(11) 0.36632(12) 0.03241(5) 0.0287(4) Uani 1 1 d . . .
H114 H 1.0957 0.3853 0.0560 0.034 Uiso 1 1 calc R . .
C115 C 1.14236(13) 0.30288(14) 0.02811(6) 0.0388(5) Uani 1 1 d . . .
H11G H 1.1971 0.3194 0.0325 0.058 Uiso 1 1 calc R . .
H11H H 1.1331 0.2843 0.0049 0.058 Uiso 1 1 calc R . .
H11I H 1.1329 0.2651 0.0442 0.058 Uiso 1 1 calc R . .
C116 C 1.10256(13) 0.42638(14) 0.00694(6) 0.0383(5) Uani 1 1 d . . .
H11J H 1.1584 0.4398 0.0108 0.057 Uiso 1 1 calc R . .
H11K H 1.0695 0.4679 0.0104 0.057 Uiso 1 1 calc R . .
H11L H 1.0908 0.4090 -0.0163 0.057 Uiso 1 1 calc R . .
C117 C 1.00209(11) 0.43082(10) 0.17033(4) 0.0216(4) Uani 1 1 d . . .
C118 C 0.93933(11) 0.44563(11) 0.19062(5) 0.0256(4) Uani 1 1 d . . .
C119 C 0.95764(14) 0.44209(13) 0.22631(5) 0.0353(5) Uani 1 1 d . . .
H119 H 0.9170 0.4502 0.2405 0.042 Uiso 1 1 calc R . .
C120 C 1.03435(15) 0.42692(13) 0.24122(5) 0.0383(5) Uani 1 1 d . . .
H120 H 1.0448 0.4247 0.2652 0.046 Uiso 1 1 calc R . .
C121 C 1.09574(13) 0.41494(13) 0.22075(5) 0.0338(5) Uani 1 1 d . . .
H121 H 1.1476 0.4058 0.2311 0.041 Uiso 1 1 calc R . .
C122 C 1.08105(11) 0.41631(11) 0.18460(5) 0.0256(4) Uani 1 1 d . . .
C123 C 0.85629(12) 0.47036(12) 0.17500(6) 0.0306(4) Uani 1 1 d . . .
H123 H 0.8462 0.4493 0.1518 0.037 Uiso 1 1 calc R . .
C124 C 0.85548(14) 0.55296(14) 0.17142(8) 0.0470(6) Uani 1 1 d . . .
H12A H 0.8032 0.5685 0.1615 0.070 Uiso 1 1 calc R . .
H12B H 0.8954 0.5676 0.1567 0.070 Uiso 1 1 calc R . .
H12C H 0.8674 0.5747 0.1938 0.070 Uiso 1 1 calc R . .
C125 C 0.78858(13) 0.44586(14) 0.19603(6) 0.0411(5) Uani 1 1 d . . .
H12D H 0.7378 0.4627 0.1850 0.062 Uiso 1 1 calc R . .
H12E H 0.7974 0.4657 0.2190 0.062 Uiso 1 1 calc R . .
H12F H 0.7881 0.3938 0.1973 0.062 Uiso 1 1 calc R . .
C126 C 1.15043(11) 0.40879(13) 0.16263(5) 0.0328(5) Uani 1 1 d . . .
H126 H 1.1283 0.4037 0.1384 0.039 Uiso 1 1 calc R . .
C127 C 1.20415(13) 0.34336(15) 0.17248(6) 0.0416(5) Uani 1 1 d . . .
H12G H 1.2468 0.3413 0.1577 0.062 Uiso 1 1 calc R . .
H12H H 1.1726 0.2997 0.1698 0.062 Uiso 1 1 calc R . .
H12I H 1.2269 0.3479 0.1961 0.062 Uiso 1 1 calc R . .
C128 C 1.20078(14) 0.47840(16) 0.16626(7) 0.0477(6) Uani 1 1 d . . .
H12J H 1.2450 0.4746 0.1524 0.072 Uiso 1 1 calc R . .
H12K H 1.2212 0.4852 0.1901 0.072 Uiso 1 1 calc R . .
H12L H 1.1677 0.5191 0.1586 0.072 Uiso 1 1 calc R . .
N1 N -0.01133(9) 0.91288(9) 0.17053(4) 0.0224(3) Uani 1 1 d . . .
N2 N -0.05066(9) 0.91920(9) 0.11665(4) 0.0234(3) Uani 1 1 d . . .
N3 N 0.42315(9) 0.57317(9) 0.13161(4) 0.0218(3) Uani 1 1 d . . .
N4 N 0.42766(9) 0.61116(9) 0.18402(4) 0.0221(3) Uani 1 1 d . . .
N5 N 0.54616(9) 0.11697(9) 0.06280(4) 0.0213(3) Uani 1 1 d . . .
N6 N 0.50961(9) 0.08275(9) 0.11167(4) 0.0245(3) Uani 1 1 d . . .
N7 N 0.96401(9) 0.40599(9) 0.07929(4) 0.0206(3) Uani 1 1 d . . .
N8 N 0.98673(8) 0.43433(9) 0.13297(4) 0.0200(3) Uani 1 1 d . . .
S1 S 0.16977(3) 0.84279(3) 0.133250(13) 0.02824(10) Uani 1 1 d . . .
S2 S 0.23302(3) 0.80124(3) 0.095058(12) 0.02679(10) Uani 1 1 d . . .
S3 S 0.29592(3) 0.70955(3) 0.111357(12) 0.02581(10) Uani 1 1 d . . .
S4 S 0.70679(3) 0.17628(3) 0.115721(12) 0.02700(10) Uani 1 1 d . . .
S5 S 0.78444(3) 0.20370(3) 0.158552(12) 0.03045(11) Uani 1 1 d . . .
S6 S 0.84513(3) 0.29802(3) 0.150512(12) 0.02658(10) Uani 1 1 d . . .
Ni1 Ni 0.051527(18) 0.790267(18) 0.132474(8) 0.02277(7) Uani 1 1 d . . .
Ni2 Ni 0.416627(18) 0.732813(17) 0.135698(8) 0.02110(7) Uani 1 1 d . . .
Ni3 Ni 0.587141(18) 0.222856(19) 0.118968(8) 0.02380(7) Uani 1 1 d . . .
Ni4 Ni 0.949694(18) 0.278352(17) 0.122690(8) 0.02057(7) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 N1 1.361(2) . ?
C1 N2 1.366(2) . ?
C1 Ni1 1.899(2) . ?
C2 C3 1.341(3) . ?
C2 N1 1.385(3) . ?
C3 N2 1.382(3) . ?
C4 C5 1.413(3) . ?
C4 C8 1.436(3) . ?
C4 Ni1 2.116(2) . ?
C5 C6 1.396(3) . ?
C5 Ni1 2.182(2) . ?
C6 C7 1.435(3) . ?
C6 Ni1 2.118(2) . ?
C7 C8 1.391(3) . ?
C7 Ni1 2.135(2) . ?
C8 Ni1 2.169(2) . ?
C9 C10 1.400(3) . ?
C9 C14 1.398(3) . ?
C9 N1 1.445(2) . ?
C10 C11 1.395(3) . ?
C10 C15 1.514(3) . ?
C11 C12 1.375(3) . ?
C12 C13 1.383(3) . ?
C13 C14 1.396(3) . ?
C14 C18 1.515(3) . ?
C15 C16 1.527(3) . ?
C15 C17 1.531(3) . ?
C18 C19 1.533(3) . ?
C18 C20 1.528(3) . ?
C21 C22 1.394(3) . ?
C21 C26 1.395(3) . ?
C21 N2 1.444(2) . ?
C22 C23 1.398(3) . ?
C22 C27 1.520(3) . ?
C23 C24 1.374(4) . ?
C24 C25 1.382(3) . ?
C25 C26 1.393(3) . ?
C26 C30 1.514(3) . ?
C27 C28 1.519(4) . ?
C27 C29 1.538(4) . ?
C30 C31 1.527(3) . ?
C30 C32 1.526(3) . ?
C33 N3 1.369(2) . ?
C33 N4 1.367(2) . ?
C33 Ni2 1.8809(19) . ?
C34 C35 1.340(3) . ?
C34 N3 1.387(2) . ?
C35 N4 1.387(3) . ?
C36 C37 1.386(3) . ?
C36 C40 1.429(3) . ?
C36 Ni2 2.170(2) . ?
C37 C38 1.439(3) . ?
C37 Ni2 2.133(2) . ?
C38 C39 1.397(3) . ?
C38 Ni2 2.095(2) . ?
C39 C40 1.410(3) . ?
C39 Ni2 2.167(2) . ?
C40 Ni2 2.115(2) . ?
C41 C42 1.403(3) . ?
C41 C46 1.393(3) . ?
C41 N3 1.450(2) . ?
C42 C43 1.402(3) . ?
C42 C47 1.511(3) . ?
C43 C44 1.372(4) . ?
C44 C45 1.364(4) . ?
C45 C46 1.399(3) . ?
C46 C50 1.510(3) . ?
C47 C48 1.522(3) . ?
C47 C49 1.530(3) . ?
C50 C51 1.528(3) . ?
C50 C52 1.536(3) . ?
C53 C54 1.401(3) . ?
C53 C58 1.399(3) . ?
C53 N4 1.450(2) . ?
C54 C55 1.389(3) . ?
C54 C59 1.520(3) . ?
C55 C56 1.384(3) . ?
C56 C57 1.376(3) . ?
C57 C58 1.397(3) . ?
C58 C62 1.523(3) . ?
C59 C60 1.501(3) . ?
C59 C61 1.513(4) . ?
C62 C63 1.532(3) . ?
C62 C64 1.524(3) . ?
C65 N5 1.367(2) . ?
C65 N6 1.365(2) . ?
C65 Ni3 1.8755(19) . ?
C66 C67 1.339(3) . ?
C66 N5 1.390(3) . ?
C67 N6 1.385(3) . ?
C68 C69 1.429(4) . ?
C68 C72 1.422(3) . ?
C68 Ni3 2.132(2) . ?
C69 C70 1.396(3) . ?
C69 Ni3 2.184(2) . ?
C70 C71 1.434(3) . ?
C70 Ni3 2.140(2) . ?
C71 C72 1.402(3) . ?
C71 Ni3 2.098(2) . ?
C72 Ni3 2.176(2) . ?
C73 C74 1.404(3) . ?
C73 C78 1.400(3) . ?
C73 N5 1.448(2) . ?
C74 C75 1.391(3) . ?
C74 C79 1.520(3) . ?
C75 C76 1.380(3) . ?
C76 C77 1.372(3) . ?
C77 C78 1.398(3) . ?
C78 C82 1.515(3) . ?
C79 C80 1.532(3) . ?
C79 C81 1.528(3) . ?
C82 C83 1.531(3) . ?
C82 C84 1.526(3) . ?
C85 C86 1.398(3) . ?
C85 C90 1.402(3) . ?
C85 N6 1.445(2) . ?
C86 C87 1.396(3) . ?
C86 C91 1.517(3) . ?
C87 C88 1.382(4) . ?
C88 C89 1.380(4) . ?
C89 C90 1.393(3) . ?
C90 C94 1.517(3) . ?
C91 C92 1.527(3) . ?
C91 C93 1.526(4) . ?
C94 C95 1.527(4) . ?
C94 C96 1.536(4) . ?
C97 N7 1.367(2) . ?
C97 N8 1.366(2) . ?
C97 Ni4 1.8870(19) . ?
C98 C99 1.347(3) . ?
C98 N7 1.386(3) . ?
C99 N8 1.385(2) . ?
C100 C101 1.431(3) . ?
C100 C104 1.413(3) . ?
C100 Ni4 2.109(2) . ?
C101 C102 1.383(3) . ?
C101 Ni4 2.159(2) . ?
C102 C103 1.443(3) . ?
C102 Ni4 2.107(2) . ?
C103 C104 1.393(3) . ?
C103 Ni4 2.102(2) . ?
C104 Ni4 2.189(2) . ?
C105 C106 1.409(3) . ?
C105 C110 1.395(3) . ?
C105 N7 1.446(2) . ?
C106 C107 1.389(3) . ?
C106 C111 1.517(3) . ?
C107 C108 1.379(3) . ?
C108 C109 1.379(3) . ?
C109 C110 1.400(3) . ?
C110 C114 1.520(3) . ?
C111 C112 1.526(3) . ?
C111 C113 1.532(4) . ?
C114 C115 1.531(3) . ?
C114 C116 1.533(3) . ?
C117 C118 1.402(3) . ?
C117 C122 1.400(3) . ?
C117 N8 1.448(2) . ?
C118 C119 1.390(3) . ?
C118 C123 1.522(3) . ?
C119 C120 1.376(3) . ?
C120 C121 1.378(3) . ?
C121 C122 1.400(3) . ?
C122 C126 1.514(3) . ?
C123 C124 1.527(3) . ?
C123 C125 1.530(3) . ?
C126 C127 1.526(3) . ?
C126 C128 1.531(3) . ?
S1 S2 2.0561(7) . ?
S1 Ni1 2.1936(6) . ?
S2 S3 2.0522(7) . ?
S3 Ni2 2.1748(5) . ?
S4 S5 2.0610(7) . ?
S4 Ni3 2.1875(6) . ?
S5 S6 2.0503(7) . ?
S6 Ni4 2.1761(5) . ?

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 C1 N2 102.68(16) . . ?
N1 C1 Ni1 128.88(13) . . ?
N2 C1 Ni1 128.42(14) . . ?
C3 C2 N1 106.59(17) . . ?
C2 C3 N2 106.54(17) . . ?
C5 C4 C8 108.89(18) . . ?
C5 C4 Ni1 73.34(12) . . ?
C8 C4 Ni1 72.41(12) . . ?
C4 C5 Ni1 68.31(12) . . ?
C6 C5 C4 106.98(19) . . ?
C6 C5 Ni1 68.58(12) . . ?
C5 C6 C7 108.61(19) . . ?
C5 C6 Ni1 73.55(12) . . ?
C7 C6 Ni1 70.95(12) . . ?
C6 C7 Ni1 69.63(12) . . ?
C8 C7 C6 108.32(18) . . ?
C8 C7 Ni1 72.44(12) . . ?
C4 C8 Ni1 68.46(12) . . ?
C7 C8 C4 106.83(19) . . ?
C7 C8 Ni1 69.85(12) . . ?
C10 C9 N1 118.20(17) . . ?
C14 C9 C10 123.68(17) . . ?
C14 C9 N1 117.98(16) . . ?
C9 C10 C15 122.77(18) . . ?
C11 C10 C9 116.67(19) . . ?
C11 C10 C15 120.49(19) . . ?
C12 C11 C10 121.4(2) . . ?
C11 C12 C13 120.31(19) . . ?
C12 C13 C14 121.32(19) . . ?
C9 C14 C18 122.12(16) . . ?
C13 C14 C9 116.60(18) . . ?
C13 C14 C18 121.23(18) . . ?
C10 C15 C16 113.0(2) . . ?
C10 C15 C17 110.71(19) . . ?
C16 C15 C17 109.30(19) . . ?
C14 C18 C19 113.08(17) . . ?
C14 C18 C20 110.80(17) . . ?
C20 C18 C19 109.92(17) . . ?
C22 C21 C26 123.43(18) . . ?
C22 C21 N2 117.47(18) . . ?
C26 C21 N2 119.01(17) . . ?
C21 C22 C23 117.0(2) . . ?
C21 C22 C27 122.58(19) . . ?
C23 C22 C27 120.4(2) . . ?
C24 C23 C22 121.0(2) . . ?
C23 C24 C25 120.6(2) . . ?
C24 C25 C26 121.0(2) . . ?
C21 C26 C30 121.36(17) . . ?
C25 C26 C21 117.03(19) . . ?
C25 C26 C30 121.55(19) . . ?
C22 C27 C29 110.9(2) . . ?
C28 C27 C22 112.1(2) . . ?
C28 C27 C29 109.8(2) . . ?
C26 C30 C31 110.70(16) . . ?
C26 C30 C32 113.23(17) . . ?
C32 C30 C31 110.06(18) . . ?
N3 C33 Ni2 129.40(13) . . ?
N4 C33 N3 103.36(16) . . ?
N4 C33 Ni2 127.00(14) . . ?
C35 C34 N3 106.88(17) . . ?
C34 C35 N4 106.91(17) . . ?
C37 C36 C40 107.00(19) . . ?
C37 C36 Ni2 69.75(12) . . ?
C40 C36 Ni2 68.43(12) . . ?
C36 C37 C38 108.11(19) . . ?
C36 C37 Ni2 72.68(13) . . ?
C38 C37 Ni2 68.71(12) . . ?
C37 C38 Ni2 71.52(12) . . ?
C39 C38 C37 108.59(19) . . ?
C39 C38 Ni2 73.65(12) . . ?
C38 C39 C40 106.65(19) . . ?
C38 C39 Ni2 68.11(11) . . ?
C40 C39 Ni2 68.80(11) . . ?
C36 C40 Ni2 72.63(12) . . ?
C39 C40 C36 109.29(19) . . ?
C39 C40 Ni2 72.77(12) . . ?
C42 C41 N3 117.85(18) . . ?
C46 C41 C42 122.63(19) . . ?
C46 C41 N3 119.41(17) . . ?
C41 C42 C47 121.55(19) . . ?
C43 C42 C41 116.7(2) . . ?
C43 C42 C47 121.7(2) . . ?
C44 C43 C42 121.5(2) . . ?
C45 C44 C43 120.5(2) . . ?
C44 C45 C46 121.2(2) . . ?
C41 C46 C45 117.5(2) . . ?
C41 C46 C50 123.45(18) . . ?
C45 C46 C50 118.9(2) . . ?
C42 C47 C48 113.3(2) . . ?
C42 C47 C49 111.11(19) . . ?
C48 C47 C49 109.3(2) . . ?
C46 C50 C51 113.5(2) . . ?
C46 C50 C52 108.99(19) . . ?
C51 C50 C52 110.10(19) . . ?
C54 C53 N4 119.55(16) . . ?
C58 C53 C54 122.94(18) . . ?
C58 C53 N4 117.50(17) . . ?
C53 C54 C59 122.68(18) . . ?
C55 C54 C53 116.52(18) . . ?
C55 C54 C59 120.80(18) . . ?
C56 C55 C54 122.1(2) . . ?
C57 C56 C55 119.9(2) . . ?
C56 C57 C58 120.86(19) . . ?
C53 C58 C62 122.80(18) . . ?
C57 C58 C53 117.62(19) . . ?
C57 C58 C62 119.56(18) . . ?
C60 C59 C54 113.0(2) . . ?
C60 C59 C61 108.9(2) . . ?
C61 C59 C54 110.90(18) . . ?
C58 C62 C63 112.7(2) . . ?
C58 C62 C64 109.96(18) . . ?
C64 C62 C63 109.72(19) . . ?
N5 C65 Ni3 130.49(14) . . ?
N6 C65 N5 103.73(16) . . ?
N6 C65 Ni3 125.18(13) . . ?
C67 C66 N5 107.32(17) . . ?
C66 C67 N6 106.61(18) . . ?
C69 C68 Ni3 72.63(14) . . ?
C72 C68 C69 108.6(2) . . ?
C72 C68 Ni3 72.40(13) . . ?
C68 C69 Ni3 68.72(12) . . ?
C70 C69 C68 107.4(2) . . ?
C70 C69 Ni3 69.48(12) . . ?
C69 C70 C71 108.1(2) . . ?
C69 C70 Ni3 72.87(12) . . ?
C71 C70 Ni3 68.63(12) . . ?
C70 C71 Ni3 71.82(12) . . ?
C72 C71 C70 108.56(19) . . ?
C72 C71 Ni3 73.89(13) . . ?
C68 C72 Ni3 69.07(14) . . ?
C71 C72 C68 106.9(2) . . ?
C71 C72 Ni3 67.85(13) . . ?
C74 C73 N5 118.35(16) . . ?
C78 C73 C74 121.98(18) . . ?
C78 C73 N5 119.45(17) . . ?
C73 C74 C79 122.32(18) . . ?
C75 C74 C73 117.34(19) . . ?
C75 C74 C79 120.22(19) . . ?
C76 C75 C74 121.8(2) . . ?
C77 C76 C75 119.8(2) . . ?
C76 C77 C78 121.3(2) . . ?
C73 C78 C82 123.22(18) . . ?
C77 C78 C73 117.74(19) . . ?
C77 C78 C82 119.01(18) . . ?
C74 C79 C80 113.8(2) . . ?
C74 C79 C81 110.17(18) . . ?
C81 C79 C80 110.1(2) . . ?
C78 C82 C83 111.6(2) . . ?
C78 C82 C84 110.11(17) . . ?
C84 C82 C83 110.26(18) . . ?
C86 C85 C90 122.78(19) . . ?
C86 C85 N6 119.61(18) . . ?
C90 C85 N6 117.58(18) . . ?
C85 C86 C91 121.53(19) . . ?
C87 C86 C85 117.2(2) . . ?
C87 C86 C91 121.2(2) . . ?
C88 C87 C86 121.0(2) . . ?
C89 C88 C87 120.6(2) . . ?
C88 C89 C90 120.8(2) . . ?
C85 C90 C94 121.94(19) . . ?
C89 C90 C85 117.5(2) . . ?
C89 C90 C94 120.5(2) . . ?
C86 C91 C92 112.7(2) . . ?
C86 C91 C93 109.82(18) . . ?
C93 C91 C92 110.3(2) . . ?
C90 C94 C95 113.4(2) . . ?
C90 C94 C96 110.7(2) . . ?
C95 C94 C96 109.7(2) . . ?
N7 C97 Ni4 126.58(13) . . ?
N8 C97 N7 103.36(15) . . ?
N8 C97 Ni4 129.96(13) . . ?
C99 C98 N7 107.00(16) . . ?
C98 C99 N8 106.44(17) . . ?
C101 C100 Ni4 72.29(12) . . ?
C104 C100 C101 109.1(2) . . ?
C104 C100 Ni4 73.89(12) . . ?
C100 C101 Ni4 68.54(12) . . ?
C102 C101 C100 106.91(19) . . ?
C102 C101 Ni4 69.06(12) . . ?
C101 C102 C103 108.20(19) . . ?
C101 C102 Ni4 73.13(13) . . ?
C103 C102 Ni4 69.77(12) . . ?
C102 C103 Ni4 70.15(11) . . ?
C104 C103 C102 108.56(19) . . ?
C104 C103 Ni4 74.48(12) . . ?
C100 C104 Ni4 67.78(12) . . ?
C103 C104 C100 106.65(19) . . ?
C103 C104 Ni4 67.70(11) . . ?
C106 C105 N7 118.08(16) . . ?
C110 C105 C106 122.31(17) . . ?
C110 C105 N7 119.61(16) . . ?
C105 C106 C111 121.59(18) . . ?
C107 C106 C105 117.07(19) . . ?
C107 C106 C111 121.33(18) . . ?
C108 C107 C106 121.83(19) . . ?
C107 C108 C109 119.94(19) . . ?
C108 C109 C110 121.0(2) . . ?
C105 C110 C109 117.66(18) . . ?
C105 C110 C114 123.32(17) . . ?
C109 C110 C114 119.01(18) . . ?
C106 C111 C112 113.6(2) . . ?
C106 C111 C113 110.82(17) . . ?
C112 C111 C113 108.72(19) . . ?
C110 C114 C115 113.44(18) . . ?
C110 C114 C116 109.12(16) . . ?
C115 C114 C116 108.38(18) . . ?
C118 C117 N8 119.40(16) . . ?
C122 C117 C118 122.78(16) . . ?
C122 C117 N8 117.74(16) . . ?
C117 C118 C123 122.40(17) . . ?
C119 C118 C117 116.95(18) . . ?
C119 C118 C123 120.47(18) . . ?
C120 C119 C118 121.76(19) . . ?
C119 C120 C121 120.24(18) . . ?
C120 C121 C122 120.89(19) . . ?
C117 C122 C121 117.31(18) . . ?
C117 C122 C126 122.48(16) . . ?
C121 C122 C126 119.99(17) . . ?
C118 C123 C124 109.47(17) . . ?
C118 C123 C125 113.00(18) . . ?
C124 C123 C125 110.03(19) . . ?
C122 C126 C127 113.21(18) . . ?
C122 C126 C128 108.41(19) . . ?
C127 C126 C128 109.64(18) . . ?
C1 N1 C2 112.07(15) . . ?
C1 N1 C9 126.58(16) . . ?
C2 N1 C9 121.34(15) . . ?
C1 N2 C3 112.11(15) . . ?
C1 N2 C21 125.81(16) . . ?
C3 N2 C21 121.75(16) . . ?
C33 N3 C34 111.39(15) . . ?
C33 N3 C41 125.88(16) . . ?
C34 N3 C41 122.40(16) . . ?
C33 N4 C35 111.46(16) . . ?
C33 N4 C53 125.62(16) . . ?
C35 N4 C53 122.08(16) . . ?
C65 N5 C66 110.76(16) . . ?
C65 N5 C73 126.63(16) . . ?
C66 N5 C73 122.31(15) . . ?
C65 N6 C67 111.55(16) . . ?
C65 N6 C85 123.59(17) . . ?
C67 N6 C85 124.01(16) . . ?
C97 N7 C98 111.37(15) . . ?
C97 N7 C105 124.41(16) . . ?
C98 N7 C105 124.13(15) . . ?
C97 N8 C99 111.81(14) . . ?
C97 N8 C117 125.30(16) . . ?
C99 N8 C117 122.64(15) . . ?
S2 S1 Ni1 110.77(3) . . ?
S3 S2 S1 111.58(3) . . ?
S2 S3 Ni2 113.07(3) . . ?
S5 S4 Ni3 110.92(3) . . ?
S6 S5 S4 111.27(3) . . ?
S5 S6 Ni4 111.64(3) . . ?
C1 Ni1 C4 101.16(8) . . ?
C1 Ni1 C5 123.18(8) . . ?
C1 Ni1 C6 160.95(8) . . ?
C1 Ni1 C7 147.69(8) . . ?
C1 Ni1 C8 112.94(8) . . ?
C1 Ni1 S1 94.86(6) . . ?
C4 Ni1 C5 38.36(8) . . ?
C4 Ni1 C6 64.47(8) . . ?
C4 Ni1 C7 64.55(8) . . ?
C4 Ni1 C8 39.13(8) . . ?
C4 Ni1 S1 161.55(6) . . ?
C5 Ni1 S1 123.95(6) . . ?
C6 Ni1 C5 37.87(8) . . ?
C6 Ni1 C7 39.42(8) . . ?
C6 Ni1 C8 64.60(9) . . ?
C6 Ni1 S1 97.81(6) . . ?
C7 Ni1 C5 64.35(8) . . ?
C7 Ni1 C8 37.71(9) . . ?
C7 Ni1 S1 105.59(6) . . ?
C8 Ni1 C5 64.39(8) . . ?
C8 Ni1 S1 139.62(6) . . ?
C33 Ni2 C36 114.02(8) . . ?
C33 Ni2 C37 146.63(9) . . ?
C33 Ni2 C38 165.84(8) . . ?
C33 Ni2 C39 127.72(8) . . ?
C33 Ni2 C40 105.04(8) . . ?
C33 Ni2 S3 89.12(5) . . ?
C36 Ni2 S3 140.06(7) . . ?
C37 Ni2 C36 37.57(9) . . ?
C37 Ni2 C39 64.77(8) . . ?
C37 Ni2 S3 107.05(6) . . ?
C38 Ni2 C36 64.82(8) . . ?
C38 Ni2 C37 39.77(9) . . ?
C38 Ni2 C39 38.24(9) . . ?
C38 Ni2 C40 64.66(8) . . ?
C38 Ni2 S3 100.20(6) . . ?
C39 Ni2 C36 64.55(8) . . ?
C39 Ni2 S3 126.74(6) . . ?
C40 Ni2 C36 38.94(9) . . ?
C40 Ni2 C37 64.40(8) . . ?
C40 Ni2 C39 38.43(8) . . ?
C40 Ni2 S3 164.35(6) . . ?
C65 Ni3 C68 105.84(8) . . ?
C65 Ni3 C69 114.35(8) . . ?
C65 Ni3 C70 146.47(9) . . ?
C65 Ni3 C71 167.13(9) . . ?
C65 Ni3 C72 128.99(8) . . ?
C65 Ni3 S4 88.16(6) . . ?
C68 Ni3 C69 38.65(10) . . ?
C68 Ni3 C70 64.42(9) . . ?
C68 Ni3 C72 38.52(9) . . ?
C68 Ni3 S4 165.31(7) . . ?
C69 Ni3 S4 138.77(7) . . ?
C70 Ni3 C69 37.65(9) . . ?
C70 Ni3 C72 64.50(9) . . ?
C70 Ni3 S4 106.18(7) . . ?
C71 Ni3 C68 64.89(9) . . ?
C71 Ni3 C69 64.66(9) . . ?
C71 Ni3 C70 39.55(9) . . ?
C71 Ni3 C72 38.26(9) . . ?
C71 Ni3 S4 100.57(6) . . ?
C72 Ni3 C69 64.14(9) . . ?
C72 Ni3 S4 128.11(6) . . ?
C97 Ni4 C100 101.04(8) . . ?
C97 Ni4 C101 113.15(8) . . ?
C97 Ni4 C102 147.93(8) . . ?
C97 Ni4 C103 160.40(8) . . ?
C97 Ni4 C104 122.76(8) . . ?
C97 Ni4 S6 95.42(5) . . ?
C100 Ni4 C101 39.16(9) . . ?
C100 Ni4 C104 38.34(9) . . ?
C100 Ni4 S6 162.98(7) . . ?
C101 Ni4 C104 64.43(8) . . ?
C101 Ni4 S6 135.63(7) . . ?
C102 Ni4 C100 64.86(9) . . ?
C102 Ni4 C101 37.80(9) . . ?
C102 Ni4 C104 64.77(8) . . ?
C102 Ni4 S6 102.73(6) . . ?
C103 Ni4 C100 64.61(9) . . ?
C103 Ni4 C101 64.96(8) . . ?
C103 Ni4 C102 40.08(8) . . ?
C103 Ni4 C104 37.82(8) . . ?
C103 Ni4 S6 98.37(6) . . ?
S6 Ni4 C104 126.97(6) . . ?

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
-8 -7 -4 0.0492 -7.9891 -6.9873 -4.0448 -0.3642 0.4562 0.7771
7 9 4 0.0383 6.9921 8.9870 4.0349 0.4959 -0.5628 -0.6883
4 -11 -5 0.0477 3.9887 -10.9962 -4.9561 -0.6021 0.7358 -0.3221
8 -9 -3 0.0395 7.9823 -9.0016 -2.9315 -0.5188 0.5850 -0.7077
-7 8 -6 0.0487 -6.9795 8.0024 -6.0601 0.6728 -0.2507 0.6661
-7 -9 6 0.0325 -6.9978 -8.9882 5.9650 -0.7401 0.2525 0.6338
7 -8 6 0.0452 6.9795 -8.0024 6.0601 -0.6728 0.2507 -0.6661
-10 -2 12 0.0368 -9.9915 -1.9905 11.9339 -0.4258 -0.3048 0.8655
3 -3 22 0.0396 2.9805 -3.0036 22.0250 -0.7346 -0.5174 -0.3923
-3 -4 24 0.0348 -3.0113 -3.9974 23.9851 -0.8499 -0.5493 0.1550
-7 9 4 0.0328 -6.9845 9.0005 3.9383 0.4945 -0.6125 0.6096
1 -1 25 0.0322 0.9835 -1.0033 25.0082 -0.6763 -0.7206 -0.2271
10 -3 -12 0.0414 9.9881 -3.0063 -11.9265 0.0964 0.5623 -0.8558
6 -8 -14 0.0382 5.9925 -7.9990 -13.9467 -0.1845 0.8677 -0.4643
3 -5 -23 0.0482 3.0046 -4.9969 -22.9718 0.2326 0.9818 -0.1429
-5 -4 -19 0.0587 -4.9836 -3.9903 -19.0284 0.2000 0.7778 0.5750
3 6 -21 0.0501 3.0109 5.9958 -20.9881 0.9084 0.3532 -0.1753
-5 5 -19 0.0568 -4.9775 5.0039 -19.0418 0.7929 0.3143 0.5574
0 0 -25 0.0464 0.0142 0.0030 -24.9999 0.6105 0.7757 0.1364
10 1 -13 0.0391 9.9913 0.9913 -12.9324 0.3843 0.3873 -0.8581

_database_code_depnum_ccdc_archive 'CCDC 995935'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_7-Se
_audit_creation_date             2014-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C64 H82 N4 Ni2 Se3'
_chemical_formula_sum            'C64 H82 N4 Ni2 Se3'
_chemical_formula_weight         1261.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C64 H82 N4 Ni2 Se'
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'
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'
Se Se -0.7943 1.1372 '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 1 21/n 1'
_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                   16.8208(6)
_cell_length_b                   18.4669(10)
_cell_length_c                   39.0547(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.196(3)
_cell_angle_gamma                90
_cell_volume                     12060.6(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    15684
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      73.2610
_cell_measurement_theta_min      3.5170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.152
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5216
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            43761
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.985
_diffrn_reflns_theta_min         3.566
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector_area_resol_mean 10.3546
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0461342000
_diffrn_orient_matrix_UB_12      0.0412242000
_diffrn_orient_matrix_UB_13      -0.0301845000
_diffrn_orient_matrix_UB_21      -0.0418310000
_diffrn_orient_matrix_UB_22      -0.0708341000
_diffrn_orient_matrix_UB_23      -0.0126389000
_diffrn_orient_matrix_UB_31      -0.0677460000
_diffrn_orient_matrix_UB_32      0.0156714000
_diffrn_orient_matrix_UB_33      0.0225073000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19930
_reflns_number_total             23312
_reflns_odcompleteness_completeness 98.55
_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 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49)'
_computing_data_collection       
'CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL-2013 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Burla et al., 2007)'
_refine_diff_density_max         2.756
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1315
_refine_ls_number_reflns         23312
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0457P)²+12.6020P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1040
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H2(0.034) H3(0.033) H4(0.04) H5(0.041) H6(0.04) H7(0.041)
 H8(0.042) H11(0.044) H12(0.045) H13(0.037) H15(0.042) H16A(0.067) H16B(0.067)
 H16C(0.067) H17A(0.075) H17B(0.075) H17C(0.075) H18(0.033) H19A(0.054)
 H19B(0.054) H19C(0.054) H20A(0.058) H20B(0.058) H20C(0.058) H23(0.064)
 H24(0.069) H25(0.058) H27(0.061) H28A(0.101) H28B(0.101) H28C(0.101)
 H29A(0.098) H29B(0.098) H29C(0.098) H30(0.045) H31A(0.065) H31B(0.065)
 H31C(0.065) H32A(0.076) H32B(0.076) H32C(0.076) H34(0.033) H35(0.033)
 H36(0.047) H37(0.048) H38(0.043) H39(0.045) H40(0.047) H43(0.052) H44(0.059)
 H45(0.054) H47(0.044) H48A(0.085) H48B(0.085) H48C(0.085) H49A(0.065)
 H49B(0.065) H49C(0.065) H50(0.046) H51A(0.076) H51B(0.076) H51C(0.076)
 H52A(0.079) H52B(0.079) H52C(0.079) H55(0.044) H56(0.047) H57(0.042)
 H59(0.042) H60A(0.069) H60B(0.069) H60C(0.069) H61A(0.067) H61B(0.067)
 H61C(0.067) H62(0.039) H63A(0.099) H63B(0.099) H63C(0.099) H64A(0.089)
 H64B(0.089) H64C(0.089) H66(0.036) H67(0.036) H68(0.041) H69(0.042) H70(0.048)
 H71(0.051) H72(0.048) H75(0.05) H76(0.055) H77(0.047) H79(0.045) H80A(0.077)
 H80B(0.077) H80C(0.077) H81A(0.069) H81B(0.069) H81C(0.069) H82(0.038)
 H83A(0.067) H83B(0.067) H83C(0.067) H84A(0.059) H84B(0.059) H84C(0.059)
 H87(0.05) H88(0.053) H89(0.045) H91(0.04) H92A(0.065) H92B(0.065) H92C(0.065)
 H93A(0.074) H93B(0.074) H93C(0.074) H94(0.048) H95A(0.07) H95B(0.07)
 H95C(0.07) H96A(0.089) H96B(0.089) H96C(0.089) H98(0.046) H99(0.05)
 H100(0.046) H101(0.049) H102(0.044) H103(0.043) H104(0.042) H107(0.056)
 H108(0.059) H109(0.05) H111(0.056) H11A(0.103) H11B(0.103) H11C(0.103)
 H11D(0.098) H11E(0.098) H11F(0.098) H114(0.04) H11G(0.077) H11H(0.077)
 H11I(0.077) H11J(0.08) H11K(0.08) H11L(0.08) H119(0.065) H120(0.075)
 H121(0.067) H123(0.053) H12A(0.077) H12B(0.077) H12C(0.077) H12D(0.077)
 H12E(0.077) H12F(0.077) H126(0.062) H12G(0.12) H12H(0.12) H12I(0.12)
 H12J(0.105) H12K(0.105) H12L(0.105)
 Fixed X: H2(1.0711) H3(1.1217) H4(1.086) H5(0.9609) H6(0.8532) H7(0.9176)
 H8(1.0625) H11(1.0126) H12(0.8925) H13(0.8239) H15(1.1066) H16A(1.169)
 H16B(1.1116) H16C(1.0774) H17A(1.2196) H17B(1.1622) H17C(1.164) H18(0.8759)
 H19A(0.7453) H19B(0.7538) H19C(0.753) H20A(0.8591) H20B(0.8747) H20C(0.9435)
 H23(1.2379) H24(1.16) H25(1.0346) H27(1.1823) H28A(1.282) H28B(1.2052)
 H28C(1.279) H29A(1.3161) H29B(1.3147) H29C(1.2618) H30(0.9293) H31A(0.9156)
 H31B(0.9977) H31C(0.9944) H32A(0.849) H32B(0.9227) H32C(0.8885) H34(0.5752)
 H35(0.5684) H36(0.5165) H37(0.622) H38(0.5878) H39(0.456) H40(0.4203)
 H43(0.4533) H44(0.5665) H45(0.6829) H47(0.439) H48A(0.3149) H48B(0.3826)
 H48C(0.347) H49A(0.3406) H49B(0.3755) H49C(0.4261) H50(0.7157) H51A(0.7737)
 H51B(0.6802) H51C(0.7263) H52A(0.8403) H52B(0.7981) H52C(0.7904) H55(0.4065)
 H56(0.5065) H57(0.6346) H59(0.4236) H60A(0.2886) H60B(0.311) H60C(0.3386)
 H61A(0.3478) H61B(0.4376) H61C(0.3746) H62(0.697) H63A(0.7145) H63B(0.7958)
 H63C(0.7496) H64A(0.7997) H64B(0.7207) H64C(0.7493) H66(0.9936) H67(1.0215)
 H68(0.959) H69(0.8809) H70(0.967) H71(1.0921) H72(1.0946) H75(0.7793)
 H76(0.8693) H77(1.0022) H79(0.8205) H80A(0.6829) H80B(0.695) H80C(0.7245)
 H81A(0.749) H81B(0.8371) H81C(0.7672) H82(1.0968) H83A(1.1935) H83B(1.129)
 H83C(1.1274) H84A(1.1581) H84B(1.0892) H84C(1.0709) H87(0.9188) H88(1.0425)
 H89(1.1451) H91(0.852) H92A(0.7437) H92B(0.7903) H92C(0.8021) H93A(0.8124)
 H93B(0.8755) H93C(0.9039) H94(1.1309) H95A(1.2454) H95B(1.2234) H95C(1.1693)
 H96A(1.2481) H96B(1.1724) H96C(1.2227) H98(0.5045) H99(0.458) H100(0.6213)
 H101(0.4766) H102(0.4362) H103(0.5509) H104(0.6687) H107(0.6976) H108(0.6183)
 H109(0.5032) H111(0.6708) H11A(0.7029) H11B(0.6147) H11C(0.6826) H11D(0.8046)
 H11E(0.7893) H11F(0.7843) H114(0.4389) H11G(0.3562) H11H(0.4459) H11I(0.4008)
 H11J(0.319) H11K(0.3641) H11L(0.3841) H119(0.5147) H120(0.3859) H121(0.3056)
 H123(0.6194) H12A(0.6504) H12B(0.5755) H12C(0.5642) H12D(0.7097) H12E(0.6612)
 H12F(0.6394) H126(0.3657) H12G(0.2452) H12H(0.3128) H12I(0.2475) H12J(0.2475)
 H12K(0.2476) H12L(0.3147)
 Fixed Y: H2(0.5176) H3(0.5214) H4(0.2305) H5(0.1876) H6(0.1844) H7(0.2062)
 H8(0.2302) H11(0.3026) H12(0.3499) H13(0.4293) H15(0.3266) H16A(0.2319)
 H16B(0.2435) H16C(0.2159) H17A(0.355) H17B(0.4219) H17C(0.3745) H18(0.478)
 H19A(0.5156) H19B(0.4323) H19C(0.4868) H20A(0.5979) H20B(0.5726) H20C(0.5683)
 H23(0.336) H24(0.3531) H25(0.4009) H27(0.3733) H28A(0.2837) H28B(0.2538)
 H28C(0.2782) H29A(0.4124) H29B(0.4136) H29C(0.4682) H30(0.4363) H31A(0.5596)
 H31B(0.5451) H31C(0.556) H32A(0.4655) H32B(0.4573) H32C(0.3894) H34(-0.0336)
 H35(0.0125) H36(0.3108) H37(0.3705) H38(0.3519) H39(0.2891) H40(0.2507)
 H43(0.08) H44(0.0491) H45(0.0261) H47(0.1302) H48A(0.1452) H48B(0.1804)
 H48C(0.105) H49A(0.0412) H49B(-0.0046) H49C(0.0071) H50(0.0413) H51A(-0.0727)
 H51B(-0.0788) H51C(-0.0761) H52A(0.0418) H52B(0.0413) H52C(0.1091) H55(0.2051)
 H56(0.2704) H57(0.2666) H59(0.1002) H60A(0.1293) H60B(0.1763) H60C(0.2005)
 H61A(0.0212) H61B(0.02) H61C(0.0636) H62(0.1943) H63A(0.0884) H63B(0.1295)
 H63C(0.1341) H64A(0.2602) H64B(0.3059) H64C(0.268) H66(-0.0117) H67(-0.0459)
 H68(0.3411) H69(0.3415) H70(0.2833) H71(0.2389) H72(0.2914) H75(0.1944)
 H76(0.2375) H77(0.2071) H79(0.1196) H80A(0.1282) H80B(0.1442) H80C(0.2002)
 H81A(0.0132) H81B(0.0067) H81C(0.0222) H82(0.113) H83A(0.182) H83B(0.2338)
 H83C(0.2159) H84A(0.0607) H84B(0.0902) H84C(0.0307) H87(0.0328) H88(0.0636)
 H89(0.0901) H91(0.0412) H92A(0.0186) H92B(0.0874) H92C(0.0132) H93A(-0.0801)
 H93B(-0.0894) H93C(-0.076) H94(0.1012) H95A(0.165) H95B(0.152) H95C(0.2018)
 H96A(0.0329) H96B(-0.0148) H96C(0.0162) H98(0.482) H99(0.5156) H100(0.2242)
 H101(0.2514) H102(0.2069) H103(0.1359) H104(0.1565) H107(0.3331) H108(0.2401)
 H109(0.2104) H111(0.4401) H11A(0.529) H11B(0.5027) H11C(0.4746) H11D(0.448)
 H11E(0.3915) H11F(0.3675) H114(0.281) H11G(0.1851) H11H(0.1606) H11I(0.1798)
 H11J(0.3109) H11K(0.3137) H11L(0.3704) H119(0.4091) H120(0.3697) H121(0.3548)
 H123(0.4327) H12A(0.5489) H12B(0.5465) H12C(0.5472) H12D(0.44) H12E(0.3675)
 H12F(0.4322) H126(0.37) H12G(0.4345) H12H(0.4826) H12I(0.448) H12J(0.3034)
 H12K(0.3077) H12L(0.2642)
 Fixed Z: H2(0.8166) H3(0.8779) H4(0.8526) H5(0.8177) H6(0.8575) H7(0.9181)
 H8(0.9155) H11(0.7301) H12(0.7078) H13(0.7394) H15(0.8148) H16A(0.7883)
 H16B(0.7544) H16C(0.7878) H17A(0.7867) H17B(0.7864) H17C(0.7532) H18(0.8264)
 H19A(0.8086) H19B(0.8021) H19C(0.7713) H20A(0.8063) H20B(0.7693) H20C(0.7997)
 H23(0.9613) H24(1.0048) H25(0.9943) H27(0.8724) H28A(0.876) H28B(0.8906)
 H28C(0.9159) H29A(0.8796) H29B(0.9196) H29C(0.8964) H30(0.9139) H31A(0.9271)
 H31B(0.9127) H31C(0.9524) H32A(0.9573) H32B(0.9853) H32C(0.9646) H34(0.8559)
 H35(0.797) H36(0.8078) H37(0.8474) H38(0.9084) H39(0.9058) H40(0.8446)
 H43(0.9667) H44(1.001) H45(0.9779) H47(0.88) H48A(0.9012) H48B(0.9266)
 H48C(0.9353) H49A(0.8664) H49B(0.8984) H49C(0.8674) H50(0.8898) H51A(0.9046)
 H51B(0.8999) H51C(0.937) H52A(0.9231) H52B(0.957) H52C(0.9328) H55(0.7317)
 H56(0.7104) H57(0.7376) H59(0.8084) H60A(0.7938) H60B(0.7628) H60C(0.8006)
 H61A(0.7705) H61B(0.7633) H61C(0.7389) H62(0.8184) H63A(0.7874) H63B(0.7957)
 H63C(0.7587) H64A(0.7979) H64B(0.7943) H64C(0.7619) H66(1.0612) H67(1.1221)
 H68(1.159) H69(1.0995) H70(1.0592) H71(1.0947) H72(1.154) H75(1.0072)
 H76(0.9718) H77(0.9818) H79(1.088) H80A(1.0742) H80B(1.0356) H80C(1.0644)
 H81A(1.073) H81B(1.0637) H81C(1.0347) H82(1.0545) H83A(1.0303) H83B(1.043)
 H83C(1.0037) H84A(1.009) H84B(0.9824) H84C(1.0091) H87(1.2381) H88(1.2641)
 H89(1.2318) H91(1.1495) H92A(1.1813) H92B(1.1959) H92C(1.2153) H93A(1.155)
 H93B(1.1873) H93C(1.1509) H94(1.1403) H95A(1.1631) H95B(1.2006) H95C(1.1752)
 H96A(1.1535) H96B(1.1572) H96C(1.1901) H98(1.0423) H99(1.0974) H100(1.1861)
 H101(1.1717) H102(1.1114) H103(1.0921) H104(1.1358) H107(0.9839) H108(0.962)
 H109(0.9864) H111(1.0573) H11A(1.0177) H11B(1.0083) H11C(0.9872) H11D(1.0463)
 H11E(1.0164) H11F(1.0546) H114(1.0617) H11G(1.0413) H11H(1.0443) H11I(1.0082)
 H11J(1.0284) H11K(0.9954) H11L(1.0249) H119(1.2291) H120(1.229) H121(1.1784)
 H123(1.1555) H12A(1.1772) H12B(1.1978) H12C(1.1574) H12D(1.205) H12E(1.2049)
 H12F(1.2281) H126(1.0941) H12G(1.0849) H12H(1.104) H12I(1.1247) H12J(1.0907)
 H12K(1.1308) H12L(1.1148)
;
_atom_sites_solution_hydrogens   geom
_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
C1 C 1.00954(17) 0.38644(16) 0.85864(7) 0.0228(5) Uani 1 1 d . . . . .
C2 C 1.06035(19) 0.48440(17) 0.83340(7) 0.0283(6) Uani 1 1 d . . . . .
H2 H 1.0711 0.5176 0.8166 0.034 Uiso 1 1 calc R U . . .
C3 C 1.08805(18) 0.48661(17) 0.86695(7) 0.0276(6) Uani 1 1 d . . . . .
H3 H 1.1217 0.5214 0.8779 0.033 Uiso 1 1 calc R U . . .
C4 C 1.0380(2) 0.21926(18) 0.86122(9) 0.0334(7) Uani 1 1 d . . . . .
H4 H 1.0860 0.2305 0.8526 0.040 Uiso 1 1 calc R U . . .
C5 C 0.9670(2) 0.19753(18) 0.84120(8) 0.0340(7) Uani 1 1 d . . . . .
H5 H 0.9609 0.1876 0.8177 0.041 Uiso 1 1 calc R U . . .
C6 C 0.9071(2) 0.19378(17) 0.86380(9) 0.0330(7) Uani 1 1 d . . . . .
H6 H 0.8532 0.1844 0.8575 0.040 Uiso 1 1 calc R U . . .
C7 C 0.9436(2) 0.20697(17) 0.89822(8) 0.0338(7) Uani 1 1 d . . . . .
H7 H 0.9176 0.2062 0.9181 0.041 Uiso 1 1 calc R U . . .
C8 C 1.0245(2) 0.22117(18) 0.89686(8) 0.0349(7) Uani 1 1 d . . . . .
H8 H 1.0625 0.2302 0.9155 0.042 Uiso 1 1 calc R U . . .
C9 C 0.97685(18) 0.40089(16) 0.79499(7) 0.0241(6) Uani 1 1 d . . . . .
C10 C 1.02037(19) 0.35305(17) 0.77615(7) 0.0290(6) Uani 1 1 d . . . . .
C11 C 0.9860(2) 0.3347(2) 0.74326(8) 0.0366(7) Uani 1 1 d . . . . .
H11 H 1.0126 0.3026 0.7301 0.044 Uiso 1 1 calc R U . . .
C12 C 0.9140(2) 0.3630(2) 0.72988(8) 0.0376(7) Uani 1 1 d . . . . .
H12 H 0.8925 0.3499 0.7078 0.045 Uiso 1 1 calc R U . . .
C13 C 0.8728(2) 0.41071(18) 0.74884(7) 0.0305(6) Uani 1 1 d . . . . .
H13 H 0.8239 0.4293 0.7394 0.037 Uiso 1 1 calc R U . . .
C14 C 0.90392(18) 0.43116(16) 0.78204(7) 0.0242(6) Uani 1 1 d . . . . .
C15 C 1.1023(2) 0.32495(19) 0.78963(8) 0.0351(7) Uani 1 1 d . . . . .
H15 H 1.1066 0.3266 0.8148 0.042 Uiso 1 1 calc R U . . .
C16 C 1.1164(2) 0.2468(2) 0.77906(10) 0.0448(9) Uani 1 1 d . . . . .
H16A H 1.1690 0.2319 0.7883 0.067 Uiso 1 1 calc R U . . .
H16B H 1.1116 0.2435 0.7544 0.067 Uiso 1 1 calc R U . . .
H16C H 1.0774 0.2159 0.7878 0.067 Uiso 1 1 calc R U . . .
C17 C 1.1682(2) 0.3737(2) 0.77786(11) 0.0501(9) Uani 1 1 d . . . . .
H17A H 1.2196 0.3550 0.7867 0.075 Uiso 1 1 calc R U . . .
H17B H 1.1622 0.4219 0.7864 0.075 Uiso 1 1 calc R U . . .
H17C H 1.1640 0.3745 0.7532 0.075 Uiso 1 1 calc R U . . .
C18 C 0.86052(19) 0.48644(17) 0.80184(7) 0.0276(6) Uani 1 1 d . . . . .
H18 H 0.8759 0.4780 0.8264 0.033 Uiso 1 1 calc R U . . .
C19 C 0.7697(2) 0.4797(2) 0.79538(8) 0.0362(7) Uani 1 1 d . . . . .
H19A H 0.7453 0.5156 0.8086 0.054 Uiso 1 1 calc R U . . .
H19B H 0.7538 0.4323 0.8021 0.054 Uiso 1 1 calc R U . . .
H19C H 0.7530 0.4868 0.7713 0.054 Uiso 1 1 calc R U . . .
C20 C 0.8869(2) 0.56353(19) 0.79351(9) 0.0388(7) Uani 1 1 d . . . . .
H20A H 0.8591 0.5979 0.8063 0.058 Uiso 1 1 calc R U . . .
H20B H 0.8747 0.5726 0.7693 0.058 Uiso 1 1 calc R U . . .
H20C H 0.9435 0.5683 0.7997 0.058 Uiso 1 1 calc R U . . .
C21 C 1.0839(2) 0.40501(17) 0.91691(7) 0.0301(6) Uani 1 1 d . . . . .
C22 C 1.1599(2) 0.3750(2) 0.92269(9) 0.0408(8) Uani 1 1 d . . . . .
C23 C 1.1872(3) 0.3560(2) 0.95648(11) 0.0535(11) Uani 1 1 d . . . . .
H23 H 1.2379 0.3360 0.9613 0.064 Uiso 1 1 calc R U . . .
C24 C 1.1406(3) 0.3662(2) 0.98243(10) 0.0577(12) Uani 1 1 d . . . . .
H24 H 1.1600 0.3531 1.0048 0.069 Uiso 1 1 calc R U . . .
C25 C 1.0658(3) 0.3955(2) 0.97617(8) 0.0483(10) Uani 1 1 d . . . . .
H25 H 1.0346 0.4009 0.9943 0.058 Uiso 1 1 calc R U . . .
C26 C 1.0348(2) 0.41775(18) 0.94294(7) 0.0343(7) Uani 1 1 d . . . . .
C27 C 1.2142(2) 0.3651(2) 0.89456(11) 0.0510(10) Uani 1 1 d . . . . .
H27 H 1.1823 0.3733 0.8724 0.061 Uiso 1 1 calc R U . . .
C28 C 1.2483(3) 0.2880(3) 0.89426(15) 0.0674(13) Uani 1 1 d . . . . .
H28A H 1.2820 0.2837 0.8760 0.101 Uiso 1 1 calc R U . . .
H28B H 1.2052 0.2538 0.8906 0.101 Uiso 1 1 calc R U . . .
H28C H 1.2790 0.2782 0.9159 0.101 Uiso 1 1 calc R U . . .
C29 C 1.2832(3) 0.4200(3) 0.89785(14) 0.0650(12) Uani 1 1 d . . . . .
H29A H 1.3161 0.4124 0.8796 0.098 Uiso 1 1 calc R U . . .
H29B H 1.3147 0.4136 0.9196 0.098 Uiso 1 1 calc R U . . .
H29C H 1.2618 0.4682 0.8964 0.098 Uiso 1 1 calc R U . . .
C30 C 0.9551(2) 0.4549(2) 0.93587(8) 0.0371(8) Uani 1 1 d . . . . .
H30 H 0.9293 0.4363 0.9139 0.045 Uiso 1 1 calc R U . . .
C31 C 0.9668(2) 0.5365(2) 0.93161(9) 0.0434(8) Uani 1 1 d . . . . .
H31A H 0.9156 0.5596 0.9271 0.065 Uiso 1 1 calc R U . . .
H31B H 0.9977 0.5451 0.9127 0.065 Uiso 1 1 calc R U . . .
H31C H 0.9944 0.5560 0.9524 0.065 Uiso 1 1 calc R U . . .
C32 C 0.8985(3) 0.4404(2) 0.96331(10) 0.0505(10) Uani 1 1 d . . . . .
H32A H 0.8490 0.4655 0.9573 0.076 Uiso 1 1 calc R U . . .
H32B H 0.9227 0.4573 0.9853 0.076 Uiso 1 1 calc R U . . .
H32C H 0.8885 0.3894 0.9646 0.076 Uiso 1 1 calc R U . . .
C33 C 0.57136(17) 0.13787(16) 0.85226(7) 0.0229(5) Uani 1 1 d . . . . .
C34 C 0.57352(18) 0.01476(16) 0.84921(8) 0.0276(6) Uani 1 1 d . . . . .
H34 H 0.5752 -0.0336 0.8559 0.033 Uiso 1 1 calc R U . . .
C35 C 0.56971(18) 0.04005(17) 0.81696(8) 0.0279(6) Uani 1 1 d . . . . .
H35 H 0.5684 0.0125 0.7970 0.033 Uiso 1 1 calc R U . . .
C36 C 0.5193(2) 0.31225(19) 0.83174(9) 0.0396(8) Uani 1 1 d . . . . .
H36 H 0.5165 0.3108 0.8078 0.047 Uiso 1 1 calc R U . . .
C37 C 0.5777(2) 0.34596(18) 0.85380(10) 0.0397(8) Uani 1 1 d . . . . .
H37 H 0.6220 0.3705 0.8474 0.048 Uiso 1 1 calc R U . . .
C38 C 0.5574(2) 0.33615(18) 0.88845(9) 0.0360(7) Uani 1 1 d . . . . .
H38 H 0.5878 0.3519 0.9084 0.043 Uiso 1 1 calc R U . . .
C39 C 0.4847(2) 0.29908(19) 0.88730(9) 0.0378(7) Uani 1 1 d . . . . .
H39 H 0.4560 0.2891 0.9058 0.045 Uiso 1 1 calc R U . . .
C40 C 0.4635(2) 0.27977(19) 0.85266(10) 0.0388(7) Uani 1 1 d . . . . .
H40 H 0.4203 0.2507 0.8446 0.047 Uiso 1 1 calc R U . . .
C41 C 0.57321(18) 0.06810(16) 0.90776(7) 0.0261(6) Uani 1 1 d . . . . .
C42 C 0.5003(2) 0.08010(17) 0.92111(8) 0.0306(6) Uani 1 1 d . . . . .
C43 C 0.5004(2) 0.0721(2) 0.95679(9) 0.0433(8) Uani 1 1 d . . . . .
H43 H 0.4533 0.0800 0.9667 0.052 Uiso 1 1 calc R U . . .
C44 C 0.5680(3) 0.0530(2) 0.97738(9) 0.0490(9) Uani 1 1 d . . . . .
H44 H 0.5665 0.0491 1.0010 0.059 Uiso 1 1 calc R U . . .
C45 C 0.6376(3) 0.0397(2) 0.96351(9) 0.0447(9) Uani 1 1 d . . . . .
H45 H 0.6829 0.0261 0.9779 0.054 Uiso 1 1 calc R U . . .
C46 C 0.6423(2) 0.04597(18) 0.92808(8) 0.0328(7) Uani 1 1 d . . . . .
C47 C 0.4247(2) 0.09764(19) 0.89817(9) 0.0367(7) Uani 1 1 d . . . . .
H47 H 0.4390 0.1302 0.8800 0.044 Uiso 1 1 calc R U . . .
C48 C 0.3614(3) 0.1356(2) 0.91711(13) 0.0566(11) Uani 1 1 d . . . . .
H48A H 0.3149 0.1452 0.9012 0.085 Uiso 1 1 calc R U . . .
H48B H 0.3826 0.1804 0.9266 0.085 Uiso 1 1 calc R U . . .
H48C H 0.3470 0.1050 0.9353 0.085 Uiso 1 1 calc R U . . .
C49 C 0.3883(2) 0.0289(2) 0.88097(10) 0.0435(8) Uani 1 1 d . . . . .
H49A H 0.3406 0.0412 0.8664 0.065 Uiso 1 1 calc R U . . .
H49B H 0.3755 -0.0046 0.8984 0.065 Uiso 1 1 calc R U . . .
H49C H 0.4261 0.0071 0.8674 0.065 Uiso 1 1 calc R U . . .
C50 C 0.7188(2) 0.0246(2) 0.91368(9) 0.0385(7) Uani 1 1 d . . . . .
H50 H 0.7157 0.0413 0.8898 0.046 Uiso 1 1 calc R U . . .
C51 C 0.7254(3) -0.0586(2) 0.91381(11) 0.0503(9) Uani 1 1 d . . . . .
H51A H 0.7737 -0.0727 0.9046 0.076 Uiso 1 1 calc R U . . .
H51B H 0.6802 -0.0788 0.8999 0.076 Uiso 1 1 calc R U . . .
H51C H 0.7263 -0.0761 0.9370 0.076 Uiso 1 1 calc R U . . .
C52 C 0.7939(2) 0.0573(2) 0.93350(12) 0.0527(10) Uani 1 1 d . . . . .
H52A H 0.8403 0.0418 0.9231 0.079 Uiso 1 1 calc R U . . .
H52B H 0.7981 0.0413 0.9570 0.079 Uiso 1 1 calc R U . . .
H52C H 0.7904 0.1091 0.9328 0.079 Uiso 1 1 calc R U . . .
C53 C 0.55175(18) 0.15976(17) 0.78861(7) 0.0260(6) Uani 1 1 d . . . . .
C54 C 0.47354(19) 0.16039(18) 0.77232(7) 0.0301(6) Uani 1 1 d . . . . .
C55 C 0.4581(2) 0.2031(2) 0.74285(8) 0.0367(7) Uani 1 1 d . . . . .
H55 H 0.4065 0.2051 0.7317 0.044 Uiso 1 1 calc R U . . .
C56 C 0.5179(2) 0.2423(2) 0.73008(8) 0.0396(8) Uani 1 1 d . . . . .
H56 H 0.5065 0.2704 0.7104 0.047 Uiso 1 1 calc R U . . .
C57 C 0.5948(2) 0.23993(19) 0.74651(8) 0.0346(7) Uani 1 1 d . . . . .
H57 H 0.6346 0.2666 0.7376 0.042 Uiso 1 1 calc R U . . .
C58 C 0.61425(19) 0.19879(17) 0.77609(7) 0.0288(6) Uani 1 1 d . . . . .
C59 C 0.40629(19) 0.1163(2) 0.78488(8) 0.0348(7) Uani 1 1 d . . . . .
H59 H 0.4236 0.1002 0.8084 0.042 Uiso 1 1 calc R U . . .
C60 C 0.3289(2) 0.1596(2) 0.78557(10) 0.0459(9) Uani 1 1 d . . . . .
H60A H 0.2886 0.1293 0.7938 0.069 Uiso 1 1 calc R U . . .
H60B H 0.3110 0.1763 0.7628 0.069 Uiso 1 1 calc R U . . .
H60C H 0.3386 0.2005 0.8006 0.069 Uiso 1 1 calc R U . . .
C61 C 0.3901(2) 0.0490(2) 0.76227(10) 0.0446(8) Uani 1 1 d . . . . .
H61A H 0.3478 0.0212 0.7705 0.067 Uiso 1 1 calc R U . . .
H61B H 0.4376 0.0200 0.7633 0.067 Uiso 1 1 calc R U . . .
H61C H 0.3746 0.0636 0.7389 0.067 Uiso 1 1 calc R U . . .
C62 C 0.69946(19) 0.19704(19) 0.79352(8) 0.0326(7) Uani 1 1 d . . . . .
H62 H 0.6970 0.1943 0.8184 0.039 Uiso 1 1 calc R U . . .
C63 C 0.7439(2) 0.1313(3) 0.78286(15) 0.0660(14) Uani 1 1 d . . . . .
H63A H 0.7145 0.0884 0.7874 0.099 Uiso 1 1 calc R U . . .
H63B H 0.7958 0.1295 0.7957 0.099 Uiso 1 1 calc R U . . .
H63C H 0.7496 0.1341 0.7587 0.099 Uiso 1 1 calc R U . . .
C64 C 0.7466(3) 0.2639(2) 0.78621(12) 0.0596(12) Uani 1 1 d . . . . .
H64A H 0.7997 0.2602 0.7979 0.089 Uiso 1 1 calc R U . . .
H64B H 0.7207 0.3059 0.7943 0.089 Uiso 1 1 calc R U . . .
H64C H 0.7493 0.2680 0.7619 0.089 Uiso 1 1 calc R U . . .
C65 C 0.97106(16) 0.11839(16) 1.11189(7) 0.0230(5) Uani 1 1 d . . . . .
C66 C 0.99012(19) 0.01824(17) 1.08008(7) 0.0296(6) Uani 1 1 d . . . . .
H66 H 0.9936 -0.0117 1.0612 0.036 Uiso 1 1 calc R U . . .
C67 C 1.00543(19) -0.00067(17) 1.11348(8) 0.0301(6) Uani 1 1 d . . . . .
H67 H 1.0215 -0.0459 1.1221 0.036 Uiso 1 1 calc R U . . .
C68 C 0.9773(2) 0.32349(18) 1.13899(9) 0.0343(7) Uani 1 1 d . . . . .
H68 H 0.9590 0.3411 1.1590 0.041 Uiso 1 1 calc R U . . .
C69 C 0.9321(2) 0.32296(17) 1.10513(8) 0.0353(7) Uani 1 1 d . . . . .
H69 H 0.8809 0.3415 1.0995 0.042 Uiso 1 1 calc R U . . .
C70 C 0.9797(2) 0.28961(19) 1.08278(9) 0.0399(8) Uani 1 1 d . . . . .
H70 H 0.9670 0.2833 1.0592 0.048 Uiso 1 1 calc R U . . .
C71 C 1.0520(2) 0.2668(2) 1.10274(10) 0.0427(8) Uani 1 1 d . . . . .
H71 H 1.0921 0.2389 1.0947 0.051 Uiso 1 1 calc R U . . .
C72 C 1.0523(2) 0.2935(2) 1.13657(10) 0.0401(8) Uani 1 1 d . . . . .
H72 H 1.0946 0.2914 1.1540 0.048 Uiso 1 1 calc R U . . .
C73 C 0.94092(18) 0.12880(17) 1.04807(7) 0.0263(6) Uani 1 1 d . . . . .
C74 C 0.8584(2) 0.14278(19) 1.04128(7) 0.0318(7) Uani 1 1 d . . . . .
C75 C 0.8334(2) 0.1837(2) 1.01219(8) 0.0421(8) Uani 1 1 d . . . . .
H75 H 0.7793 0.1944 1.0072 0.050 Uiso 1 1 calc R U . . .
C76 C 0.8871(2) 0.2088(2) 0.99067(8) 0.0456(9) Uani 1 1 d . . . . .
H76 H 0.8693 0.2375 0.9718 0.055 Uiso 1 1 calc R U . . .
C77 C 0.9670(2) 0.1915(2) 0.99700(8) 0.0395(8) Uani 1 1 d . . . . .
H77 H 1.0022 0.2071 0.9818 0.047 Uiso 1 1 calc R U . . .
C78 C 0.99599(19) 0.15105(18) 1.02582(7) 0.0299(6) Uani 1 1 d . . . . .
C79 C 0.79837(19) 0.1124(2) 1.06401(8) 0.0374(8) Uani 1 1 d . . . . .
H79 H 0.8205 0.1196 1.0880 0.045 Uiso 1 1 calc R U . . .
C80 C 0.7179(2) 0.1497(3) 1.05910(11) 0.0517(10) Uani 1 1 d . . . . .
H80A H 0.6829 0.1282 1.0742 0.077 Uiso 1 1 calc R U . . .
H80B H 0.6950 0.1442 1.0356 0.077 Uiso 1 1 calc R U . . .
H80C H 0.7245 0.2002 1.0644 0.077 Uiso 1 1 calc R U . . .
C81 C 0.7868(2) 0.0311(2) 1.05830(10) 0.0459(9) Uani 1 1 d . . . . .
H81A H 0.7490 0.0132 1.0730 0.069 Uiso 1 1 calc R U . . .
H81B H 0.8371 0.0067 1.0637 0.069 Uiso 1 1 calc R U . . .
H81C H 0.7672 0.0222 1.0347 0.069 Uiso 1 1 calc R U . . .
C82 C 1.08436(19) 0.13192(19) 1.03111(8) 0.0314(6) Uani 1 1 d . . . . .
H82 H 1.0968 0.1130 1.0545 0.038 Uiso 1 1 calc R U . . .
C83 C 1.1386(2) 0.1969(2) 1.02659(10) 0.0445(8) Uani 1 1 d . . . . .
H83A H 1.1935 0.1820 1.0303 0.067 Uiso 1 1 calc R U . . .
H83B H 1.1290 0.2338 1.0430 0.067 Uiso 1 1 calc R U . . .
H83C H 1.1274 0.2159 1.0037 0.067 Uiso 1 1 calc R U . . .
C84 C 1.1023(2) 0.0729(2) 1.00552(9) 0.0397(8) Uani 1 1 d . . . . .
H84A H 1.1581 0.0607 1.0090 0.059 Uiso 1 1 calc R U . . .
H84B H 1.0892 0.0902 0.9824 0.059 Uiso 1 1 calc R U . . .
H84C H 1.0709 0.0307 1.0091 0.059 Uiso 1 1 calc R U . . .
C85 C 1.00593(19) 0.06224(17) 1.16977(7) 0.0269(6) Uani 1 1 d . . . . .
C86 C 0.9429(2) 0.04266(17) 1.18863(8) 0.0317(6) Uani 1 1 d . . . . .
C87 C 0.9592(2) 0.0443(2) 1.22457(8) 0.0413(8) Uani 1 1 d . . . . .
H87 H 0.9188 0.0328 1.2381 0.050 Uiso 1 1 calc R U . . .
C88 C 1.0335(2) 0.0625(2) 1.24018(8) 0.0438(9) Uani 1 1 d . . . . .
H88 H 1.0425 0.0636 1.2641 0.053 Uiso 1 1 calc R U . . .
C89 C 1.0947(2) 0.0793(2) 1.22087(8) 0.0378(7) Uani 1 1 d . . . . .
H89 H 1.1451 0.0901 1.2318 0.045 Uiso 1 1 calc R U . . .
C90 C 1.0818(2) 0.08018(18) 1.18504(8) 0.0311(6) Uani 1 1 d . . . . .
C91 C 0.8623(2) 0.01719(18) 1.17196(8) 0.0337(7) Uani 1 1 d . . . . .
H91 H 0.8520 0.0412 1.1495 0.040 Uiso 1 1 calc R U . . .
C92 C 0.7931(2) 0.0359(2) 1.19311(10) 0.0437(8) Uani 1 1 d . . . . .
H92A H 0.7437 0.0186 1.1813 0.065 Uiso 1 1 calc R U . . .
H92B H 0.7903 0.0874 1.1959 0.065 Uiso 1 1 calc R U . . .
H92C H 0.8021 0.0132 1.2153 0.065 Uiso 1 1 calc R U . . .
C93 C 0.8636(2) -0.0647(2) 1.16569(12) 0.0493(9) Uani 1 1 d . . . . .
H93A H 0.8124 -0.0801 1.1550 0.074 Uiso 1 1 calc R U . . .
H93B H 0.8755 -0.0894 1.1873 0.074 Uiso 1 1 calc R U . . .
H93C H 0.9039 -0.0760 1.1509 0.074 Uiso 1 1 calc R U . . .
C94 C 1.1517(2) 0.0933(2) 1.16439(8) 0.0396(8) Uani 1 1 d . . . . .
H94 H 1.1309 0.1012 1.1403 0.048 Uiso 1 1 calc R U . . .
C95 C 1.2022(2) 0.1592(2) 1.17699(10) 0.0469(9) Uani 1 1 d . . . . .
H95A H 1.2454 0.1650 1.1631 0.070 Uiso 1 1 calc R U . . .
H95B H 1.2234 0.1520 1.2006 0.070 Uiso 1 1 calc R U . . .
H95C H 1.1693 0.2018 1.1752 0.070 Uiso 1 1 calc R U . . .
C96 C 1.2035(3) 0.0257(3) 1.16649(12) 0.0592(11) Uani 1 1 d . . . . .
H96A H 1.2481 0.0329 1.1535 0.089 Uiso 1 1 calc R U . . .
H96B H 1.1724 -0.0148 1.1572 0.089 Uiso 1 1 calc R U . . .
H96C H 1.2227 0.0162 1.1901 0.089 Uiso 1 1 calc R U . . .
C97 C 0.53481(17) 0.35877(16) 1.09821(7) 0.0249(6) Uani 1 1 d . . . . .
C98 C 0.5074(2) 0.45362(18) 1.06202(9) 0.0382(7) Uani 1 1 d . . . . .
H98 H 0.5045 0.4820 1.0423 0.046 Uiso 1 1 calc R U . . .
C99 C 0.4819(2) 0.47216(19) 1.09220(10) 0.0417(8) Uani 1 1 d . . . . .
H99 H 0.4580 0.5156 1.0974 0.050 Uiso 1 1 calc R U . . .
C100 C 0.5901(2) 0.2117(2) 1.16582(8) 0.0381(8) Uani 1 1 d . . . . .
H100 H 0.6213 0.2242 1.1861 0.046 Uiso 1 1 calc R U . . .
C101 C 0.5094(2) 0.2275(2) 1.15764(9) 0.0406(8) Uani 1 1 d . . . . .
H101 H 0.4766 0.2514 1.1717 0.049 Uiso 1 1 calc R U . . .
C102 C 0.4861(2) 0.20056(19) 1.12382(9) 0.0370(7) Uani 1 1 d . . . . .
H102 H 0.4362 0.2069 1.1114 0.044 Uiso 1 1 calc R U . . .
C103 C 0.5514(2) 0.16244(18) 1.11232(9) 0.0354(7) Uani 1 1 d . . . . .
H103 H 0.5509 0.1359 1.0921 0.043 Uiso 1 1 calc R U . . .
C104 C 0.6168(2) 0.17247(18) 1.13732(9) 0.0354(7) Uani 1 1 d . . . . .
H104 H 0.6687 0.1565 1.1358 0.042 Uiso 1 1 calc R U . . .
C105 C 0.56332(18) 0.34270(17) 1.03702(7) 0.0271(6) Uani 1 1 d . . . . .
C106 C 0.6331(2) 0.3618(2) 1.02250(8) 0.0366(7) Uani 1 1 d . . . . .
C107 C 0.6517(2) 0.3217(3) 0.99406(9) 0.0467(9) Uani 1 1 d . . . . .
H107 H 0.6976 0.3331 0.9839 0.056 Uiso 1 1 calc R U . . .
C108 C 0.6043(3) 0.2661(3) 0.98085(9) 0.0492(10) Uani 1 1 d . . . . .
H108 H 0.6183 0.2401 0.9620 0.059 Uiso 1 1 calc R U . . .
C109 C 0.5351(2) 0.2484(2) 0.99555(9) 0.0416(8) Uani 1 1 d . . . . .
H109 H 0.5032 0.2104 0.9864 0.050 Uiso 1 1 calc R U . . .
C110 C 0.51284(19) 0.28648(18) 1.02366(7) 0.0304(6) Uani 1 1 d . . . . .
C111 C 0.6851(2) 0.4250(2) 1.03469(9) 0.0464(9) Uani 1 1 d . . . . .
H111 H 0.6708 0.4401 1.0573 0.056 Uiso 1 1 calc R U . . .
C112 C 0.6699(3) 0.4888(3) 1.00964(12) 0.0686(15) Uani 1 1 d . . . . .
H11A H 0.7029 0.5290 1.0177 0.103 Uiso 1 1 calc R U . . .
H11B H 0.6147 0.5027 1.0083 0.103 Uiso 1 1 calc R U . . .
H11C H 0.6826 0.4746 0.9872 0.103 Uiso 1 1 calc R U . . .
C113 C 0.7741(2) 0.4063(3) 1.03834(11) 0.0653(15) Uani 1 1 d . . . . .
H11D H 0.8046 0.4480 1.0463 0.098 Uiso 1 1 calc R U . . .
H11E H 0.7893 0.3915 1.0164 0.098 Uiso 1 1 calc R U . . .
H11F H 0.7843 0.3675 1.0546 0.098 Uiso 1 1 calc R U . . .
C114 C 0.43314(19) 0.27056(19) 1.03700(8) 0.0331(7) Uani 1 1 d . . . . .
H114 H 0.4389 0.2810 1.0617 0.040 Uiso 1 1 calc R U . . .
C115 C 0.4065(3) 0.1917(2) 1.03227(11) 0.0516(10) Uani 1 1 d . . . . .
H11G H 0.3562 0.1851 1.0413 0.077 Uiso 1 1 calc R U . . .
H11H H 0.4459 0.1606 1.0443 0.077 Uiso 1 1 calc R U . . .
H11I H 0.4008 0.1798 1.0082 0.077 Uiso 1 1 calc R U . . .
C116 C 0.3692(2) 0.3211(3) 1.01985(11) 0.0536(10) Uani 1 1 d . . . . .
H11J H 0.3190 0.3109 1.0284 0.080 Uiso 1 1 calc R U . . .
H11K H 0.3641 0.3137 0.9954 0.080 Uiso 1 1 calc R U . . .
H11L H 0.3841 0.3704 1.0249 0.080 Uiso 1 1 calc R U . . .
C117 C 0.4662(2) 0.4055(2) 1.14692(9) 0.0382(7) Uani 1 1 d . . . . .
C118 C 0.5157(2) 0.4175(2) 1.17732(9) 0.0421(8) Uani 1 1 d . . . . .
C119 C 0.4832(3) 0.4028(3) 1.20826(10) 0.0543(11) Uani 1 1 d . . . . .
H119 H 0.5147 0.4091 1.2291 0.065 Uiso 1 1 calc R U . . .
C120 C 0.4060(3) 0.3793(3) 1.20824(12) 0.0627(13) Uani 1 1 d . . . . .
H120 H 0.3859 0.3697 1.2290 0.075 Uiso 1 1 calc R U . . .
C121 C 0.3582(3) 0.3699(3) 1.17793(11) 0.0561(11) Uani 1 1 d . . . . .
H121 H 0.3056 0.3548 1.1784 0.067 Uiso 1 1 calc R U . . .
C122 C 0.3871(2) 0.3827(2) 1.14627(10) 0.0447(9) Uani 1 1 d . . . . .
C123 C 0.5997(2) 0.4477(2) 1.17711(9) 0.0444(9) Uani 1 1 d . . . . .
H123 H 0.6194 0.4327 1.1555 0.053 Uiso 1 1 calc R U . . .
C124 C 0.5972(3) 0.5302(2) 1.17741(10) 0.0511(10) Uani 1 1 d . . . . .
H12A H 0.6504 0.5489 1.1772 0.077 Uiso 1 1 calc R U . . .
H12B H 0.5755 0.5465 1.1978 0.077 Uiso 1 1 calc R U . . .
H12C H 0.5642 0.5472 1.1574 0.077 Uiso 1 1 calc R U . . .
C125 C 0.6578(3) 0.4192(2) 1.20646(10) 0.0513(10) Uani 1 1 d . . . . .
H12D H 0.7097 0.4400 1.2050 0.077 Uiso 1 1 calc R U . . .
H12E H 0.6612 0.3675 1.2049 0.077 Uiso 1 1 calc R U . . .
H12F H 0.6394 0.4322 1.2281 0.077 Uiso 1 1 calc R U . . .
C126 C 0.3318(2) 0.3739(3) 1.11296(11) 0.0514(10) Uani 1 1 d . . . . .
H126 H 0.3657 0.3700 1.0941 0.062 Uiso 1 1 calc R U . . .
C127 C 0.2795(3) 0.4410(4) 1.10599(15) 0.0798(17) Uani 1 1 d . . . . .
H12G H 0.2452 0.4345 1.0849 0.120 Uiso 1 1 calc R U . . .
H12H H 0.3128 0.4826 1.1040 0.120 Uiso 1 1 calc R U . . .
H12I H 0.2475 0.4480 1.1247 0.120 Uiso 1 1 calc R U . . .
C128 C 0.2807(3) 0.3061(3) 1.11225(14) 0.0703(14) Uani 1 1 d . . . . .
H12J H 0.2475 0.3034 1.0907 0.105 Uiso 1 1 calc R U . . .
H12K H 0.2476 0.3077 1.1308 0.105 Uiso 1 1 calc R U . . .
H12L H 0.3147 0.2642 1.1148 0.105 Uiso 1 1 calc R U . . .
N1 N 1.01264(14) 0.42329(13) 0.82863(6) 0.0233(5) Uani 1 1 d . . . . .
N2 N 1.05659(15) 0.42675(14) 0.88196(6) 0.0244(5) Uani 1 1 d . . . . .
N3 N 0.57451(14) 0.07446(13) 0.87074(6) 0.0234(5) Uani 1 1 d . . . . .
N4 N 0.56814(14) 0.11462(13) 0.81888(6) 0.0240(5) Uani 1 1 d . . . . .
N5 N 0.96830(14) 0.09030(14) 1.07920(6) 0.0239(5) Uani 1 1 d . . . . .
N6 N 0.99242(15) 0.06079(14) 1.13245(6) 0.0245(5) Uani 1 1 d . . . . .
N7 N 0.53907(15) 0.38440(14) 1.06571(6) 0.0274(5) Uani 1 1 d . . . . .
N8 N 0.49818(16) 0.41363(15) 1.11407(7) 0.0311(5) Uani 1 1 d . . . . .
Ni1 Ni 0.95308(3) 0.30082(3) 0.86670(2) 0.02328(10) Uani 1 1 d . . . . .
Ni2 Ni 0.57696(3) 0.23409(3) 0.86785(2) 0.02324(10) Uani 1 1 d . . . . .
Ni3 Ni 0.95627(3) 0.21617(3) 1.12351(2) 0.02443(10) Uani 1 1 d . . . . .
Ni4 Ni 0.57984(3) 0.27582(3) 1.11977(2) 0.02473(11) Uani 1 1 d . . . . .
Se1 Se 0.83284(2) 0.36125(2) 0.86577(2) 0.02863(7) Uani 1 1 d . . . . .
Se2 Se 0.76699(2) 0.31974(2) 0.91159(2) 0.02768(7) Uani 1 1 d . . . . .
Se3 Se 0.70099(2) 0.21186(2) 0.89572(2) 0.02769(7) Uani 1 1 d . . . . .
Se4 Se 0.85411(2) 0.19475(2) 1.15627(2) 0.02871(7) Uani 1 1 d . . . . .
Se5 Se 0.78725(2) 0.30219(2) 1.16552(2) 0.03238(8) Uani 1 1 d . . . . .
Se6 Se 0.70236(2) 0.32909(2) 1.11587(2) 0.02926(7) 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
C1 N1 1.361(4) . ?
C1 N2 1.362(4) . ?
C1 Ni1 1.888(3) . ?
C2 C3 1.343(4) . ?
C2 N1 1.386(4) . ?
C3 N2 1.383(4) . ?
C4 C5 1.414(5) . ?
C4 C8 1.435(5) . ?
C4 Ni1 2.103(3) . ?
C5 C6 1.411(5) . ?
C5 Ni1 2.176(3) . ?
C6 C7 1.437(5) . ?
C6 Ni1 2.121(3) . ?
C7 C8 1.392(5) . ?
C7 Ni1 2.142(3) . ?
C8 Ni1 2.165(3) . ?
C9 C10 1.405(4) . ?
C9 C14 1.393(4) . ?
C9 N1 1.445(4) . ?
C10 C11 1.392(5) . ?
C10 C15 1.513(5) . ?
C11 C12 1.370(5) . ?
C12 C13 1.385(5) . ?
C13 C14 1.397(4) . ?
C14 C18 1.515(4) . ?
C15 C16 1.527(5) . ?
C15 C17 1.537(5) . ?
C18 C19 1.526(5) . ?
C18 C20 1.537(5) . ?
C21 C22 1.391(5) . ?
C21 C26 1.396(5) . ?
C21 N2 1.449(4) . ?
C22 C23 1.394(5) . ?
C22 C27 1.513(6) . ?
C23 C24 1.359(7) . ?
C24 C25 1.368(7) . ?
C25 C26 1.406(5) . ?
C26 C30 1.506(5) . ?
C27 C28 1.535(6) . ?
C27 C29 1.536(6) . ?
C30 C31 1.531(5) . ?
C30 C32 1.531(4) . ?
C33 N3 1.374(4) . ?
C33 N4 1.368(4) . ?
C33 Ni2 1.877(3) . ?
C34 C35 1.339(4) . ?
C34 N3 1.385(4) . ?
C35 N4 1.380(4) . ?
C36 C37 1.383(5) . ?
C36 C40 1.440(5) . ?
C36 Ni2 2.172(3) . ?
C37 C38 1.442(5) . ?
C37 Ni2 2.138(3) . ?
C38 C39 1.398(5) . ?
C38 Ni2 2.089(3) . ?
C39 C40 1.407(5) . ?
C39 Ni2 2.164(3) . ?
C40 Ni2 2.113(3) . ?
C41 C42 1.402(4) . ?
C41 C46 1.396(5) . ?
C41 N3 1.453(4) . ?
C42 C43 1.401(5) . ?
C42 C47 1.509(5) . ?
C43 C44 1.366(6) . ?
C44 C45 1.366(6) . ?
C45 C46 1.399(5) . ?
C46 C50 1.511(5) . ?
C47 C48 1.531(5) . ?
C47 C49 1.532(5) . ?
C50 C51 1.540(5) . ?
C50 C52 1.533(5) . ?
C53 C54 1.398(4) . ?
C53 C58 1.405(4) . ?
C53 N4 1.448(4) . ?
C54 C55 1.396(5) . ?
C54 C59 1.517(5) . ?
C55 C56 1.375(5) . ?
C56 C57 1.381(5) . ?
C57 C58 1.392(4) . ?
C58 C62 1.519(4) . ?
C59 C60 1.530(5) . ?
C59 C61 1.532(5) . ?
C62 C63 1.508(6) . ?
C62 C64 1.511(5) . ?
C65 N5 1.374(3) . ?
C65 N6 1.357(4) . ?
C65 Ni3 1.885(3) . ?
C66 C67 1.348(4) . ?
C66 N5 1.380(4) . ?
C67 N6 1.386(4) . ?
C68 C69 1.453(5) . ?
C68 C72 1.390(5) . ?
C68 Ni3 2.091(3) . ?
C69 C70 1.390(5) . ?
C69 Ni3 2.123(3) . ?
C70 C71 1.435(6) . ?
C70 Ni3 2.159(3) . ?
C71 C72 1.410(5) . ?
C71 Ni3 2.099(3) . ?
C72 Ni3 2.175(3) . ?
C73 C74 1.409(4) . ?
C73 C78 1.399(4) . ?
C73 N5 1.440(4) . ?
C74 C75 1.392(5) . ?
C74 C79 1.521(5) . ?
C75 C76 1.378(6) . ?
C76 C77 1.378(5) . ?
C77 C78 1.394(5) . ?
C78 C82 1.520(4) . ?
C79 C80 1.513(5) . ?
C79 C81 1.528(6) . ?
C82 C83 1.530(5) . ?
C82 C84 1.531(5) . ?
C85 C86 1.403(4) . ?
C85 C90 1.390(5) . ?
C85 N6 1.451(3) . ?
C86 C87 1.401(5) . ?
C86 C91 1.514(5) . ?
C87 C88 1.372(6) . ?
C88 C89 1.375(5) . ?
C89 C90 1.393(4) . ?
C90 C94 1.515(5) . ?
C91 C92 1.537(5) . ?
C91 C93 1.533(5) . ?
C94 C95 1.534(6) . ?
C94 C96 1.519(6) . ?
C97 N7 1.364(4) . ?
C97 N8 1.368(4) . ?
C97 Ni4 1.868(3) . ?
C98 C99 1.342(5) . ?
C98 N7 1.386(4) . ?
C99 N8 1.387(4) . ?
C100 C101 1.392(5) . ?
C100 C104 1.439(5) . ?
C100 Ni4 2.145(3) . ?
C101 C102 1.427(5) . ?
C101 Ni4 2.183(3) . ?
C102 C103 1.418(5) . ?
C102 Ni4 2.121(3) . ?
C103 C104 1.403(5) . ?
C103 Ni4 2.161(3) . ?
C104 Ni4 2.099(3) . ?
C105 C106 1.402(5) . ?
C105 C110 1.406(5) . ?
C105 N7 1.454(4) . ?
C106 C107 1.399(5) . ?
C106 C111 1.505(5) . ?
C107 C108 1.365(6) . ?
C108 C109 1.393(6) . ?
C109 C110 1.389(5) . ?
C110 C114 1.519(4) . ?
C111 C112 1.535(5) . ?
C111 C113 1.527(6) . ?
C114 C115 1.529(5) . ?
C114 C116 1.523(5) . ?
C117 C118 1.392(5) . ?
C117 C122 1.393(6) . ?
C117 N8 1.451(4) . ?
C118 C119 1.406(6) . ?
C118 C123 1.519(6) . ?
C119 C120 1.369(7) . ?
C120 C121 1.369(7) . ?
C121 C122 1.397(6) . ?
C122 C126 1.524(6) . ?
C123 C124 1.524(6) . ?
C123 C125 1.518(5) . ?
C126 C127 1.526(7) . ?
C126 C128 1.518(7) . ?
Ni1 Se1 2.3068(6) . ?
Ni2 Se3 2.2838(6) . ?
Ni3 Se4 2.2847(6) . ?
Ni4 Se6 2.3034(6) . ?
Se1 Se2 2.3335(4) . ?
Se2 Se3 2.3318(5) . ?
Se4 Se5 2.3282(5) . ?
Se5 Se6 2.3341(5) . ?

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 C1 N2 103.3(2) . . ?
N1 C1 Ni1 129.0(2) . . ?
N2 C1 Ni1 127.8(2) . . ?
C3 C2 N1 106.9(3) . . ?
C2 C3 N2 106.3(3) . . ?
C5 C4 C8 109.3(3) . . ?
C5 C4 Ni1 73.55(19) . . ?
C8 C4 Ni1 72.73(18) . . ?
C4 C5 Ni1 67.92(18) . . ?
C6 C5 C4 106.6(3) . . ?
C6 C5 Ni1 68.74(18) . . ?
C5 C6 C7 108.3(3) . . ?
C5 C6 Ni1 72.94(19) . . ?
C7 C6 Ni1 71.06(18) . . ?
C6 C7 Ni1 69.54(18) . . ?
C8 C7 C6 108.5(3) . . ?
C8 C7 Ni1 72.07(18) . . ?
C4 C8 Ni1 68.01(18) . . ?
C7 C8 C4 106.9(3) . . ?
C7 C8 Ni1 70.22(19) . . ?
C10 C9 N1 117.8(3) . . ?
C14 C9 C10 123.4(3) . . ?
C14 C9 N1 118.7(2) . . ?
C9 C10 C15 122.7(3) . . ?
C11 C10 C9 116.6(3) . . ?
C11 C10 C15 120.6(3) . . ?
C12 C11 C10 121.4(3) . . ?
C11 C12 C13 120.8(3) . . ?
C12 C13 C14 120.6(3) . . ?
C9 C14 C13 117.1(3) . . ?
C9 C14 C18 122.6(3) . . ?
C13 C14 C18 120.2(3) . . ?
C10 C15 C16 113.1(3) . . ?
C10 C15 C17 110.8(3) . . ?
C16 C15 C17 109.5(3) . . ?
C14 C18 C19 112.9(3) . . ?
C14 C18 C20 110.5(3) . . ?
C19 C18 C20 110.4(3) . . ?
C22 C21 C26 123.7(3) . . ?
C22 C21 N2 117.1(3) . . ?
C26 C21 N2 119.2(3) . . ?
C21 C22 C23 117.2(4) . . ?
C21 C22 C27 123.2(3) . . ?
C23 C22 C27 119.6(4) . . ?
C24 C23 C22 120.9(4) . . ?
C23 C24 C25 121.0(3) . . ?
C24 C25 C26 121.5(4) . . ?
C21 C26 C25 115.7(4) . . ?
C21 C26 C30 121.9(3) . . ?
C25 C26 C30 122.4(3) . . ?
C22 C27 C28 111.9(4) . . ?
C22 C27 C29 111.7(4) . . ?
C28 C27 C29 109.5(4) . . ?
C26 C30 C31 110.2(3) . . ?
C26 C30 C32 113.6(3) . . ?
C31 C30 C32 110.2(3) . . ?
N3 C33 Ni2 129.7(2) . . ?
N4 C33 N3 103.2(2) . . ?
N4 C33 Ni2 127.0(2) . . ?
C35 C34 N3 106.8(3) . . ?
C34 C35 N4 107.2(3) . . ?
C37 C36 C40 107.3(3) . . ?
C37 C36 Ni2 69.9(2) . . ?
C40 C36 Ni2 68.15(18) . . ?
C36 C37 C38 107.7(3) . . ?
C36 C37 Ni2 72.6(2) . . ?
C38 C37 Ni2 68.25(18) . . ?
C37 C38 Ni2 71.87(19) . . ?
C39 C38 C37 109.0(3) . . ?
C39 C38 Ni2 73.71(19) . . ?
C38 C39 C40 106.6(3) . . ?
C38 C39 Ni2 67.96(18) . . ?
C40 C39 Ni2 68.85(19) . . ?
C36 C40 Ni2 72.60(19) . . ?
C39 C40 C36 109.1(3) . . ?
C39 C40 Ni2 72.8(2) . . ?
C42 C41 N3 117.7(3) . . ?
C46 C41 C42 122.9(3) . . ?
C46 C41 N3 119.2(3) . . ?
C41 C42 C47 121.8(3) . . ?
C43 C42 C41 116.5(3) . . ?
C43 C42 C47 121.6(3) . . ?
C44 C43 C42 121.6(3) . . ?
C45 C44 C43 120.6(3) . . ?
C44 C45 C46 121.3(4) . . ?
C41 C46 C45 117.0(3) . . ?
C41 C46 C50 123.7(3) . . ?
C45 C46 C50 119.2(3) . . ?
C42 C47 C48 113.4(3) . . ?
C42 C47 C49 110.7(3) . . ?
C48 C47 C49 109.0(3) . . ?
C46 C50 C51 108.9(3) . . ?
C46 C50 C52 113.4(3) . . ?
C52 C50 C51 109.6(3) . . ?
C54 C53 C58 122.7(3) . . ?
C54 C53 N4 117.6(3) . . ?
C58 C53 N4 119.7(3) . . ?
C53 C54 C59 123.1(3) . . ?
C55 C54 C53 117.5(3) . . ?
C55 C54 C59 119.4(3) . . ?
C56 C55 C54 121.2(3) . . ?
C55 C56 C57 120.0(3) . . ?
C56 C57 C58 121.8(3) . . ?
C53 C58 C62 122.6(3) . . ?
C57 C58 C53 116.8(3) . . ?
C57 C58 C62 120.6(3) . . ?
C54 C59 C60 113.0(3) . . ?
C54 C59 C61 110.0(3) . . ?
C60 C59 C61 109.6(3) . . ?
C63 C62 C58 111.4(3) . . ?
C63 C62 C64 108.7(4) . . ?
C64 C62 C58 112.8(3) . . ?
N5 C65 Ni3 126.4(2) . . ?
N6 C65 N5 103.5(2) . . ?
N6 C65 Ni3 129.9(2) . . ?
C67 C66 N5 107.2(3) . . ?
C66 C67 N6 106.3(3) . . ?
C69 C68 Ni3 71.03(18) . . ?
C72 C68 C69 109.0(3) . . ?
C72 C68 Ni3 74.3(2) . . ?
C68 C69 Ni3 68.65(18) . . ?
C70 C69 C68 107.1(3) . . ?
C70 C69 Ni3 72.5(2) . . ?
C69 C70 C71 107.5(3) . . ?
C69 C70 Ni3 69.66(18) . . ?
C71 C70 Ni3 68.06(19) . . ?
C70 C71 Ni3 72.6(2) . . ?
C72 C71 C70 108.9(3) . . ?
C72 C71 Ni3 73.7(2) . . ?
C68 C72 C71 106.9(3) . . ?
C68 C72 Ni3 67.74(19) . . ?
C71 C72 Ni3 67.85(19) . . ?
C74 C73 N5 117.9(3) . . ?
C78 C73 C74 122.3(3) . . ?
C78 C73 N5 119.8(3) . . ?
C73 C74 C79 121.7(3) . . ?
C75 C74 C73 117.3(3) . . ?
C75 C74 C79 121.1(3) . . ?
C76 C75 C74 121.4(3) . . ?
C77 C76 C75 120.2(3) . . ?
C76 C77 C78 121.2(3) . . ?
C73 C78 C82 123.4(3) . . ?
C77 C78 C73 117.5(3) . . ?
C77 C78 C82 119.1(3) . . ?
C74 C79 C81 111.1(3) . . ?
C80 C79 C74 113.5(3) . . ?
C80 C79 C81 109.3(3) . . ?
C78 C82 C83 112.9(3) . . ?
C78 C82 C84 109.6(3) . . ?
C83 C82 C84 108.8(3) . . ?
C86 C85 N6 118.5(3) . . ?
C90 C85 C86 123.3(3) . . ?
C90 C85 N6 118.2(3) . . ?
C85 C86 C91 123.2(3) . . ?
C87 C86 C85 116.3(3) . . ?
C87 C86 C91 120.5(3) . . ?
C88 C87 C86 121.4(3) . . ?
C87 C88 C89 120.7(3) . . ?
C88 C89 C90 120.6(3) . . ?
C85 C90 C89 117.6(3) . . ?
C85 C90 C94 122.7(3) . . ?
C89 C90 C94 119.4(3) . . ?
C86 C91 C92 113.2(3) . . ?
C86 C91 C93 110.3(3) . . ?
C93 C91 C92 109.4(3) . . ?
C90 C94 C95 113.0(3) . . ?
C90 C94 C96 108.3(3) . . ?
C96 C94 C95 109.9(3) . . ?
N7 C97 N8 103.6(3) . . ?
N7 C97 Ni4 130.1(2) . . ?
N8 C97 Ni4 125.7(2) . . ?
C99 C98 N7 107.4(3) . . ?
C98 C99 N8 106.3(3) . . ?
C101 C100 C104 107.8(3) . . ?
C101 C100 Ni4 72.72(18) . . ?
C104 C100 Ni4 68.48(17) . . ?
C100 C101 C102 107.7(3) . . ?
C100 C101 Ni4 69.77(18) . . ?
C102 C101 Ni4 68.33(18) . . ?
C101 C102 Ni4 73.0(2) . . ?
C103 C102 C101 108.7(3) . . ?
C103 C102 Ni4 72.2(2) . . ?
C102 C103 Ni4 69.2(2) . . ?
C104 C103 C102 106.9(3) . . ?
C104 C103 Ni4 68.4(2) . . ?
C100 C104 Ni4 71.89(19) . . ?
C103 C104 C100 108.5(3) . . ?
C103 C104 Ni4 73.16(19) . . ?
C106 C105 C110 122.3(3) . . ?
C106 C105 N7 119.7(3) . . ?
C110 C105 N7 118.0(3) . . ?
C105 C106 C111 123.4(3) . . ?
C107 C106 C105 117.2(3) . . ?
C107 C106 C111 119.3(3) . . ?
C108 C107 C106 121.7(3) . . ?
C107 C108 C109 120.1(4) . . ?
C110 C109 C108 121.0(4) . . ?
C105 C110 C114 122.4(3) . . ?
C109 C110 C105 117.7(3) . . ?
C109 C110 C114 119.7(3) . . ?
C106 C111 C112 110.0(3) . . ?
C106 C111 C113 112.6(4) . . ?
C113 C111 C112 109.1(3) . . ?
C110 C114 C115 113.6(3) . . ?
C110 C114 C116 109.8(3) . . ?
C116 C114 C115 110.3(3) . . ?
C118 C117 C122 123.1(3) . . ?
C118 C117 N8 119.5(3) . . ?
C122 C117 N8 117.3(3) . . ?
C117 C118 C119 116.7(4) . . ?
C117 C118 C123 121.7(3) . . ?
C119 C118 C123 121.6(3) . . ?
C120 C119 C118 121.2(4) . . ?
C121 C120 C119 120.7(4) . . ?
C120 C121 C122 121.0(4) . . ?
C117 C122 C121 117.3(4) . . ?
C117 C122 C126 122.8(4) . . ?
C121 C122 C126 119.9(4) . . ?
C118 C123 C124 109.9(3) . . ?
C125 C123 C118 113.1(4) . . ?
C125 C123 C124 110.9(3) . . ?
C122 C126 C127 110.7(4) . . ?
C128 C126 C122 113.3(4) . . ?
C128 C126 C127 110.6(4) . . ?
C1 N1 C2 111.5(2) . . ?
C1 N1 C9 126.1(2) . . ?
C2 N1 C9 122.3(2) . . ?
C1 N2 C3 112.0(2) . . ?
C1 N2 C21 125.5(2) . . ?
C3 N2 C21 121.6(2) . . ?
C33 N3 C34 111.2(2) . . ?
C33 N3 C41 126.0(2) . . ?
C34 N3 C41 122.6(2) . . ?
C33 N4 C35 111.5(2) . . ?
C33 N4 C53 125.6(2) . . ?
C35 N4 C53 122.2(2) . . ?
C65 N5 C66 111.0(2) . . ?
C65 N5 C73 125.0(2) . . ?
C66 N5 C73 123.8(2) . . ?
C65 N6 C67 111.9(2) . . ?
C65 N6 C85 125.6(2) . . ?
C67 N6 C85 122.4(3) . . ?
C97 N7 C98 111.0(3) . . ?
C97 N7 C105 125.5(3) . . ?
C98 N7 C105 123.0(3) . . ?
C97 N8 C99 111.5(3) . . ?
C97 N8 C117 123.5(3) . . ?
C99 N8 C117 123.9(3) . . ?
C1 Ni1 C4 102.91(12) . . ?
C1 Ni1 C5 125.23(12) . . ?
C1 Ni1 C6 163.43(12) . . ?
C1 Ni1 C7 147.51(13) . . ?
C1 Ni1 C8 113.59(13) . . ?
C1 Ni1 Se1 92.76(9) . . ?
C4 Ni1 C5 38.53(14) . . ?
C4 Ni1 C6 64.84(13) . . ?
C4 Ni1 C7 64.68(12) . . ?
C4 Ni1 C8 39.26(13) . . ?
C4 Ni1 Se1 161.63(10) . . ?
C5 Ni1 Se1 123.65(10) . . ?
C6 Ni1 C5 38.31(12) . . ?
C6 Ni1 C7 39.39(13) . . ?
C6 Ni1 C8 64.77(14) . . ?
C6 Ni1 Se1 97.80(9) . . ?
C7 Ni1 C5 64.66(13) . . ?
C7 Ni1 C8 37.72(13) . . ?
C7 Ni1 Se1 106.32(10) . . ?
C8 Ni1 C5 64.71(13) . . ?
C8 Ni1 Se1 140.46(9) . . ?
C33 Ni2 C36 114.53(13) . . ?
C33 Ni2 C37 146.40(13) . . ?
C33 Ni2 C38 166.97(13) . . ?
C33 Ni2 C39 128.76(13) . . ?
C33 Ni2 C40 105.95(13) . . ?
C33 Ni2 Se3 89.75(9) . . ?
C36 Ni2 Se3 138.59(11) . . ?
C37 Ni2 C36 37.42(15) . . ?
C37 Ni2 C39 65.05(14) . . ?
C37 Ni2 Se3 105.42(11) . . ?
C38 Ni2 C36 64.70(13) . . ?
C38 Ni2 C37 39.87(14) . . ?
C38 Ni2 C39 38.33(14) . . ?
C38 Ni2 C40 64.71(14) . . ?
C38 Ni2 Se3 98.76(10) . . ?
C39 Ni2 C36 64.68(14) . . ?
C39 Ni2 Se3 125.83(10) . . ?
C40 Ni2 C36 39.25(15) . . ?
C40 Ni2 C37 64.66(14) . . ?
C40 Ni2 C39 38.40(14) . . ?
C40 Ni2 Se3 163.11(10) . . ?
C65 Ni3 C68 162.74(13) . . ?
C65 Ni3 C69 146.50(12) . . ?
C65 Ni3 C70 112.64(13) . . ?
C65 Ni3 C71 101.92(13) . . ?
C65 Ni3 C72 124.84(13) . . ?
C65 Ni3 Se4 95.50(8) . . ?
C68 Ni3 C69 40.32(13) . . ?
C68 Ni3 C70 65.10(13) . . ?
C68 Ni3 C71 64.97(14) . . ?
C68 Ni3 C72 37.98(14) . . ?
C68 Ni3 Se4 96.68(10) . . ?
C69 Ni3 C70 37.88(14) . . ?
C69 Ni3 C72 65.15(14) . . ?
C69 Ni3 Se4 102.83(10) . . ?
C70 Ni3 C72 64.56(14) . . ?
C70 Ni3 Se4 136.84(11) . . ?
C71 Ni3 C69 65.33(15) . . ?
C71 Ni3 C70 39.36(16) . . ?
C71 Ni3 C72 38.48(15) . . ?
C71 Ni3 Se4 161.47(11) . . ?
C72 Ni3 Se4 124.53(10) . . ?
C97 Ni4 C100 145.36(13) . . ?
C97 Ni4 C101 114.65(13) . . ?
C97 Ni4 C102 107.58(13) . . ?
C97 Ni4 C103 131.34(13) . . ?
C97 Ni4 C104 169.67(14) . . ?
C97 Ni4 Se6 86.69(9) . . ?
C100 Ni4 C101 37.51(14) . . ?
C100 Ni4 C103 64.81(14) . . ?
C100 Ni4 Se6 107.43(10) . . ?
C101 Ni4 Se6 140.73(11) . . ?
C102 Ni4 C100 64.47(14) . . ?
C102 Ni4 C101 38.68(15) . . ?
C102 Ni4 C103 38.67(13) . . ?
C102 Ni4 Se6 164.30(10) . . ?
C103 Ni4 C101 64.33(14) . . ?
C103 Ni4 Se6 126.28(9) . . ?
C104 Ni4 C100 39.63(13) . . ?
C104 Ni4 C101 64.57(13) . . ?
C104 Ni4 C102 64.94(14) . . ?
C104 Ni4 C103 38.41(14) . . ?
C104 Ni4 Se6 100.03(10) . . ?
Ni1 Se1 Se2 108.480(19) . . ?
Se3 Se2 Se1 109.177(17) . . ?
Ni2 Se3 Se2 110.94(2) . . ?
Ni3 Se4 Se5 110.15(2) . . ?
Se4 Se5 Se6 108.352(17) . . ?
Ni4 Se6 Se5 109.006(19) . . ?

_database_code_depnum_ccdc_archive 'CCDC 995936'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_mp21c
_audit_creation_date             2013-08-20
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C64 H82 N4 Ni2 P4, 0.5(C4 H8 O)'
_chemical_formula_sum            'C66 H86 N4 Ni2 O0.50 P4'
_chemical_formula_weight         1184.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C64 H84 N4 Ni2 P4'
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'
N N 0.0311 0.0180 '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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   13.7371(2)
_cell_length_b                   23.6940(5)
_cell_length_c                   19.4754(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.093(2)
_cell_angle_gamma                90.00
_cell_volume                     6337.83(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11884
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      73.5770
_cell_measurement_theta_min      3.7170
_exptl_absorpt_coefficient_mu    2.012
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.2598
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.0434
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27288
_diffrn_reflns_theta_full        66.97
_diffrn_reflns_theta_max         73.59
_diffrn_reflns_theta_min         3.22
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector_area_resol_mean 10.3546
_diffrn_measured_fraction_theta_full 0.9893
_diffrn_measured_fraction_theta_max 0.9553
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -59.00   35.00   0.5000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.2064   37.0000  -90.0000 188

#__ type_ start__ end____ width___ exp.time_
  2 omega  -97.00   -2.00   0.5000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.2064  125.0000   90.0000 190

#__ type_ start__ end____ width___ exp.time_
  3 omega   31.00   69.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000   30.0000 76

#__ type_ start__ end____ width___ exp.time_
  4 omega   47.00  156.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   15.0000  -30.0000 218

#__ type_ start__ end____ width___ exp.time_
  5 omega   32.00   77.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -45.0000   60.0000 90

#__ type_ start__ end____ width___ exp.time_
  6 omega   84.00  158.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   30.0000 -150.0000 148

#__ type_ start__ end____ width___ exp.time_
  7 omega   29.00   63.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000   90.0000 68

#__ type_ start__ end____ width___ exp.time_
  8 omega   23.00  109.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -94.0000 -120.0000 172

#__ type_ start__ end____ width___ exp.time_
  9 omega   29.00   69.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000    0.0000 80

#__ type_ start__ end____ width___ exp.time_
 10 omega -115.00  -12.00   0.5000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.2064  -57.0000  -90.0000 206

#__ type_ start__ end____ width___ exp.time_
 11 omega -120.00  -61.00   0.5000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.2064  -77.0000  150.0000 118
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0960033000
_diffrn_orient_matrix_UB_12      0.0113910000
_diffrn_orient_matrix_UB_13      -0.0398166000
_diffrn_orient_matrix_UB_21      -0.0541870000
_diffrn_orient_matrix_UB_22      -0.0395506000
_diffrn_orient_matrix_UB_23      0.0490049000
_diffrn_orient_matrix_UB_31      -0.0208814000
_diffrn_orient_matrix_UB_32      0.0503099000
_diffrn_orient_matrix_UB_33      0.0476717000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                10235
_reflns_number_total             12211
_reflns_odcompleteness_completeness 98.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2σ(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         12211
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0511P)²+1.5462P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0995
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
 One disordered THF solvent molecule (special position) was successfully 
 refined. 
;
_olex2_refinement_description    
;
1. Others
 Fixed Sof: O1(0.5) C101(0.5) H10A(0.5) H10B(0.5) C102(0.5) H10C(0.5)
 H10D(0.5) C103(0.5) H10E(0.5) H10F(0.5) C104(0.5) H10G(0.5) H10H(0.5)
 Fixed Uiso: H2(0.029) H3(0.029) H4(0.038) H5(0.04) H6(0.043) H7(0.043)
 H8(0.039) H11(0.029) H12(0.033) H13(0.033) H15(0.028) H16A(0.056) H16B(0.056)
 H16C(0.056) H17A(0.049) H17B(0.049) H17C(0.049) H18(0.034) H19A(0.065)
 H19B(0.065) H19C(0.065) H20A(0.062) H20B(0.062) H20C(0.062) H23(0.045)
 H24(0.05) H25(0.041) H27(0.037) H28A(0.06) H28B(0.06) H28C(0.06) H29A(0.061)
 H29B(0.061) H29C(0.061) H30(0.032) H31A(0.056) H31B(0.056) H31C(0.056)
 H32A(0.053) H32B(0.053) H32C(0.053) H34(0.034) H35(0.033) H36(0.053)
 H37(0.049) H38(0.046) H39(0.049) H40(0.055) H43(0.038) H44(0.04) H45(0.035)
 H47(0.036) H48A(0.069) H48B(0.069) H48C(0.069) H49A(0.078) H49B(0.078)
 H49C(0.078) H50(0.037) H51A(0.072) H51B(0.072) H51C(0.072) H52A(0.073)
 H52B(0.073) H52C(0.073) H55(0.035) H56(0.039) H57(0.038) H59(0.031)
 H60A(0.049) H60B(0.049) H60C(0.049) H61A(0.051) H61B(0.051) H61C(0.051)
 H62(0.041) H63A(0.078) H63B(0.078) H63C(0.078) H64A(0.093) H64B(0.093)
 H64C(0.093) H10A(0.105) H10B(0.105) H10C(0.156) H10D(0.156) H10E(0.14)
 H10F(0.14) H10G(0.105) H10H(0.105)
 Fixed X: H2(-0.0287) H3(-0.0591) H4(0.1136) H5(0.1053) H6(0.1985) H7(0.2632)
 H8(0.2243) H11(0.0359) H12(0.1907) H13(0.2669) H15(-0.1003) H16A(-0.2207)
 H16B(-0.1397) H16C(-0.1463) H17A(-0.1693) H17B(-0.0608) H17C(-0.0881)
 H18(0.1795) H19A(0.3471) H19B(0.352) H19C(0.3283) H20A(0.2289) H20B(0.1293)
 H20C(0.226) H23(-0.1372) H24(0.0114) H25(0.1531) H27(-0.1798) H28A(-0.3221)
 H28B(-0.2691) H28C(-0.2375) H29A(-0.2882) H29B(-0.1812) H29C(-0.2311)
 H30(0.1812) H31A(0.2493) H31B(0.1909) H31C(0.1353) H32A(0.3334) H32B(0.2773)
 H32C(0.2834) H34(-0.6336) H35(-0.6112) H36(-0.1281) H37(-0.1879) H38(-0.3538)
 H39(-0.396) H40(-0.2521) H43(-0.4) H44(-0.4953) H45(-0.5893) H47(-0.3692)
 H48A(-0.2402) H48B(-0.2403) H48C(-0.2804) H49A(-0.3921) H49B(-0.4415) H49C(-
 0.4919) H50(-0.5879) H51A(-0.635) H51B(-0.6171) H51C(-0.5293) H52A(-0.7546)
 H52B(-0.7288) H52C(-0.744) H55(-0.3518) H56(-0.3555) H57(-0.4192) H59(-0.4098)
 H60A(-0.32) H60B(-0.3126) H60C(-0.2598) H61A(-0.4974) H61B(-0.5558) H61C(-
 0.4986) H62(-0.4916) H63A(-0.3893) H63B(-0.468) H63C(-0.4894) H64A(-0.6411)
 H64B(-0.6207) H64C(-0.6359) H10A(-0.0619) H10B(0.0503) H10C(-0.0191)
 H10D(0.0816) H10E(-0.0019) H10F(-0.1022) H10G(-0.0882) H10H(0.0128)
 Fixed Y: H2(0.2623) H3(0.3337) H4(0.1215) H5(0.0544) H6(0.0964) H7(0.1901)
 H8(0.2011) H11(0.0343) H12(0.0445) H13(0.1313) H15(0.1397) H16A(0.1085)
 H16B(0.0828) H16C(0.1483) H17A(0.0516) H17B(0.0528) H17C(0.022) H18(0.2546)
 H19A(0.2651) H19B(0.2049) H19C(0.2115) H20A(0.2962) H20B(0.2648) H20C(0.237)
 H23(0.3582) H24(0.3817) H25(0.3634) H27(0.2796) H28A(0.2802) H28B(0.3148)
 H28C(0.2525) H29A(0.3555) H29B(0.3747) H29C(0.3915) H30(0.2788) H31A(0.3549)
 H31B(0.3974) H31C(0.3566) H32A(0.3128) H32B(0.2888) H32C(0.3542) H34(0.1566)
 H35(0.1112) H36(0.0274) H37(0.0875) H38(0.0548) H39(-0.0266) H40(-0.0477)
 H43(0.2163) H44(0.1629) H45(0.09) H47(0.1936) H48A(0.2499) H48B(0.192)
 H48C(0.2463) H49A(0.2917) H49B(0.289) H49C(0.2604) H50(0.0417) H51A(-0.0336)
 H51B(0.0035) H51C(-0.014) H52A(0.0318) H52B(0.0954) H52C(0.0733) H55(0.0593)
 H56(-0.0375) H57(-0.0803) H59(0.1573) H60A(0.2036) H60B(0.1474) H60C(0.1527)
 H61A(0.2011) H61B(0.1493) H61C(0.1442) H62(-0.0126) H63A(-0.0914) H63B(-
 0.1208) H63C(-0.1095) H64A(-0.0589) H64B(-0.0638) H64C(-0.0043) H10A(0.5381)
 H10B(0.5393) H10C(0.4459) H10D(0.4625) H10E(0.4517) H10F(0.4656) H10G(0.5528)
 H10H(0.5393)
 Fixed Z: H2(-0.1127) H3(-0.0251) H4(0.2272) H5(0.127) H6(0.0317) H7(0.0721)
 H8(0.1965) H11(-0.1057) H12(-0.1468) H13(-0.1433) H15(-0.0181) H16A(-0.0972)
 H16B(-0.1434) H16C(-0.1332) H17A(0.0042) H17B(0.0306) H17C(-0.0383) H18(-
 0.0588) H19A(-0.0753) H19B(-0.1084) H19C(-0.0304) H20A(-0.1623) H20B(-0.1734)
 H20C(-0.1983) H23(0.2259) H24(0.2743) H25(0.2167) H27(0.0728) H28A(0.1374)
 H28B(0.1956) H28C(0.1807) H29A(0.0539) H29B(0.0401) H29C(0.1088) H30(0.0723)
 H31A(0.0122) H31B(0.0574) H31C(0.0068) H32A(0.1088) H32B(0.1717) H32C(0.1602)
 H34(0.2655) H35(0.1536) H36(0.3044) H37(0.4018) H38(0.4309) H39(0.353)
 H40(0.2812) H43(0.4792) H44(0.5504) H45(0.5065) H47(0.2995) H48A(0.3403)
 H48B(0.3793) H48C(0.415) H49A(0.2969) H49B(0.3687) H49C(0.3047) H50(0.3324)
 H51A(0.4019) H51B(0.4677) H51C(0.422) H52A(0.3545) H52B(0.3419) H52C(0.4169)
 H55(-0.0131) H56(-0.0045) H57(0.0909) H59(0.1189) H60A(0.0348) H60B(-0.0073)
 H60C(0.0645) H61A(0.0282) H61B(0.0557) H61C(-0.0129) H62(0.2436) H63A(0.232)
 H63B(0.1849) H63C(0.2624) H64A(0.2268) H64B(0.148) H64C(0.1815) H10A(-0.0746)
 H10B(-0.0911) H10C(-0.0587) H10D(-0.0236) H10E(0.0722) H10F(0.035)
 H10G(0.0674) H10H(0.1028)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.03228(12) 0.22166(7) 0.03710(9) 0.0185(3) Uani 1 1 d . . .
N1 N 0.02413(11) 0.21256(6) -0.03216(8) 0.0198(3) Uani 1 1 d . . .
P1 P -0.07889(3) 0.16852(2) 0.14136(3) 0.02581(11) Uani 1 1 d . . .
Ni1 Ni 0.07311(2) 0.170006(13) 0.106100(15) 0.01957(8) Uani 1 1 d . . .
C2 C -0.01588(14) 0.25898(8) -0.06585(10) 0.0238(4) Uani 1 1 d . . .
H2 H -0.0287 0.2623 -0.1127 0.029 Uiso 1 1 calc R . .
N2 N -0.00248(11) 0.27545(6) 0.04478(8) 0.0204(3) Uani 1 1 d . . .
P2 P -0.24053(3) 0.12331(2) 0.21664(3) 0.02538(11) Uani 1 1 d . . .
Ni2 Ni -0.31049(2) 0.065054(13) 0.289336(16) 0.02073(8) Uani 1 1 d . . .
C3 C -0.03247(14) 0.29810(8) -0.01785(10) 0.0243(4) Uani 1 1 d . . .
H3 H -0.0591 0.3337 -0.0251 0.029 Uiso 1 1 calc R . .
N3 N -0.49858(11) 0.12226(7) 0.29214(8) 0.0218(3) Uani 1 1 d . . .
P3 P -0.08982(4) 0.14537(2) 0.25211(3) 0.02911(11) Uani 1 1 d . . .
C4 C 0.14427(15) 0.12635(9) 0.18538(11) 0.0320(4) Uani 1 1 d . . .
H4 H 0.1136 0.1215 0.2272 0.038 Uiso 1 1 calc R . .
N4 N -0.47853(11) 0.08354(6) 0.19412(8) 0.0209(3) Uani 1 1 d . . .
P4 P -0.11098(4) 0.08123(2) 0.17408(3) 0.02928(11) Uani 1 1 d . . .
C5 C 0.13827(15) 0.08872(9) 0.12822(12) 0.0336(5) Uani 1 1 d . . .
H5 H 0.1053 0.0544 0.1270 0.040 Uiso 1 1 calc R . .
C6 C 0.19014(16) 0.11213(10) 0.07495(11) 0.0356(5) Uani 1 1 d . . .
H6 H 0.1985 0.0964 0.0317 0.043 Uiso 1 1 calc R . .
C7 C 0.22821(14) 0.16467(10) 0.09838(12) 0.0358(5) Uani 1 1 d . . .
H7 H 0.2632 0.1901 0.0721 0.043 Uiso 1 1 calc R . .
C8 C 0.20424(15) 0.17184(9) 0.16777(11) 0.0323(5) Uani 1 1 d . . .
H8 H 0.2243 0.2011 0.1965 0.039 Uiso 1 1 calc R . .
C9 C 0.06847(13) 0.16554(8) -0.06697(9) 0.0206(3) Uani 1 1 d . . .
C10 C 0.01827(13) 0.11423(8) -0.07177(9) 0.0209(3) Uani 1 1 d . . .
C11 C 0.06668(14) 0.06916(8) -0.10233(9) 0.0241(4) Uani 1 1 d . . .
H11 H 0.0359 0.0343 -0.1057 0.029 Uiso 1 1 calc R . .
C12 C 0.15927(15) 0.07528(9) -0.12765(10) 0.0276(4) Uani 1 1 d . . .
H12 H 0.1907 0.0445 -0.1468 0.033 Uiso 1 1 calc R . .
C13 C 0.20545(14) 0.12733(9) -0.12466(10) 0.0273(4) Uani 1 1 d . . .
H13 H 0.2669 0.1313 -0.1433 0.033 Uiso 1 1 calc R . .
C14 C 0.16126(13) 0.17377(8) -0.09425(9) 0.0233(4) Uani 1 1 d . . .
C15 C -0.08601(13) 0.10814(8) -0.04876(10) 0.0231(4) Uani 1 1 d . . .
H15 H -0.1003 0.1397 -0.0181 0.028 Uiso 1 1 calc R . .
C16 C -0.15459(15) 0.11233(11) -0.11147(11) 0.0375(5) Uani 1 1 d . . .
H16A H -0.2207 0.1085 -0.0972 0.056 Uiso 1 1 calc R . .
H16B H -0.1397 0.0828 -0.1434 0.056 Uiso 1 1 calc R . .
H16C H -0.1463 0.1483 -0.1332 0.056 Uiso 1 1 calc R . .
C17 C -0.10260(16) 0.05359(9) -0.00945(11) 0.0325(4) Uani 1 1 d . . .
H17A H -0.1693 0.0516 0.0042 0.049 Uiso 1 1 calc R . .
H17B H -0.0608 0.0528 0.0306 0.049 Uiso 1 1 calc R . .
H17C H -0.0881 0.0220 -0.0383 0.049 Uiso 1 1 calc R . .
C18 C 0.21093(14) 0.23113(9) -0.09342(10) 0.0284(4) Uani 1 1 d . . .
H18 H 0.1795 0.2546 -0.0588 0.034 Uiso 1 1 calc R . .
C19 C 0.31973(16) 0.22786(12) -0.07518(13) 0.0433(6) Uani 1 1 d . . .
H19A H 0.3471 0.2651 -0.0753 0.065 Uiso 1 1 calc R . .
H19B H 0.3520 0.2049 -0.1084 0.065 Uiso 1 1 calc R . .
H19C H 0.3283 0.2115 -0.0304 0.065 Uiso 1 1 calc R . .
C20 C 0.19752(19) 0.25999(10) -0.16338(12) 0.0411(5) Uani 1 1 d . . .
H20A H 0.2289 0.2962 -0.1623 0.062 Uiso 1 1 calc R . .
H20B H 0.1293 0.2648 -0.1734 0.062 Uiso 1 1 calc R . .
H20C H 0.2260 0.2370 -0.1983 0.062 Uiso 1 1 calc R . .
C21 C 0.00034(13) 0.30663(8) 0.10872(10) 0.0224(4) Uani 1 1 d . . .
C22 C -0.08694(14) 0.31993(8) 0.14083(10) 0.0267(4) Uani 1 1 d . . .
C23 C -0.08043(17) 0.34885(10) 0.20323(12) 0.0377(5) Uani 1 1 d . . .
H23 H -0.1372 0.3582 0.2259 0.045 Uiso 1 1 calc R . .
C24 C 0.00859(18) 0.36381(11) 0.23188(12) 0.0418(5) Uani 1 1 d . . .
H24 H 0.0114 0.3817 0.2743 0.050 Uiso 1 1 calc R . .
C25 C 0.09378(16) 0.35216(10) 0.19749(11) 0.0338(5) Uani 1 1 d . . .
H25 H 0.1531 0.3634 0.2167 0.041 Uiso 1 1 calc R . .
C26 C 0.09226(14) 0.32397(8) 0.13492(10) 0.0245(4) Uani 1 1 d . . .
C27 C -0.18696(14) 0.30831(9) 0.10849(11) 0.0305(4) Uani 1 1 d . . .
H27 H -0.1798 0.2796 0.0728 0.037 Uiso 1 1 calc R . .
C28 C -0.26079(16) 0.28694(10) 0.16037(13) 0.0397(5) Uani 1 1 d . . .
H28A H -0.3221 0.2802 0.1374 0.060 Uiso 1 1 calc R . .
H28B H -0.2691 0.3148 0.1956 0.060 Uiso 1 1 calc R . .
H28C H -0.2375 0.2525 0.1807 0.060 Uiso 1 1 calc R . .
C29 C -0.22546(17) 0.36257(10) 0.07467(13) 0.0408(5) Uani 1 1 d . . .
H29A H -0.2882 0.3555 0.0539 0.061 Uiso 1 1 calc R . .
H29B H -0.1812 0.3747 0.0401 0.061 Uiso 1 1 calc R . .
H29C H -0.2311 0.3915 0.1088 0.061 Uiso 1 1 calc R . .
C30 C 0.18464(14) 0.31601(8) 0.09421(10) 0.0264(4) Uani 1 1 d . . .
H30 H 0.1812 0.2788 0.0723 0.032 Uiso 1 1 calc R . .
C31 C 0.19060(16) 0.36036(10) 0.03734(12) 0.0376(5) Uani 1 1 d . . .
H31A H 0.2493 0.3549 0.0122 0.056 Uiso 1 1 calc R . .
H31B H 0.1909 0.3974 0.0574 0.056 Uiso 1 1 calc R . .
H31C H 0.1353 0.3566 0.0068 0.056 Uiso 1 1 calc R . .
C32 C 0.27840(15) 0.31816(10) 0.13779(12) 0.0351(5) Uani 1 1 d . . .
H32A H 0.3334 0.3128 0.1088 0.053 Uiso 1 1 calc R . .
H32B H 0.2773 0.2888 0.1717 0.053 Uiso 1 1 calc R . .
H32C H 0.2834 0.3542 0.1602 0.053 Uiso 1 1 calc R . .
C33 C -0.43377(13) 0.09013(7) 0.25692(9) 0.0197(3) Uani 1 1 d . . .
C34 C -0.58051(14) 0.13509(9) 0.25231(10) 0.0284(4) Uani 1 1 d . . .
H34 H -0.6336 0.1566 0.2655 0.034 Uiso 1 1 calc R . .
C35 C -0.56803(14) 0.11040(9) 0.19097(10) 0.0278(4) Uani 1 1 d . . .
H35 H -0.6112 0.1112 0.1536 0.033 Uiso 1 1 calc R . .
C36 C -0.18707(17) 0.02319(12) 0.32656(12) 0.0444(6) Uani 1 1 d . . .
H36 H -0.1281 0.0274 0.3044 0.053 Uiso 1 1 calc R . .
C37 C -0.22161(17) 0.05787(11) 0.38100(11) 0.0407(5) Uani 1 1 d . . .
H37 H -0.1879 0.0875 0.4018 0.049 Uiso 1 1 calc R . .
C38 C -0.31414(17) 0.03955(11) 0.39744(11) 0.0380(5) Uani 1 1 d . . .
H38 H -0.3538 0.0548 0.4309 0.046 Uiso 1 1 calc R . .
C39 C -0.33743(18) -0.00694(10) 0.35387(12) 0.0406(5) Uani 1 1 d . . .
H39 H -0.3960 -0.0266 0.3530 0.049 Uiso 1 1 calc R . .
C40 C -0.2574(2) -0.01821(10) 0.31238(13) 0.0459(6) Uani 1 1 d . . .
H40 H -0.2521 -0.0477 0.2812 0.055 Uiso 1 1 calc R . .
C41 C -0.49487(13) 0.13327(8) 0.36487(10) 0.0232(4) Uani 1 1 d . . .
C42 C -0.43677(13) 0.17755(8) 0.39001(10) 0.0254(4) Uani 1 1 d . . .
C43 C -0.43810(15) 0.18747(9) 0.46060(11) 0.0319(4) Uani 1 1 d . . .
H43 H -0.4000 0.2163 0.4792 0.038 Uiso 1 1 calc R . .
C44 C -0.49495(15) 0.15519(10) 0.50358(11) 0.0332(4) Uani 1 1 d . . .
H44 H -0.4953 0.1629 0.5504 0.040 Uiso 1 1 calc R . .
C45 C -0.55144(14) 0.11140(9) 0.47716(10) 0.0294(4) Uani 1 1 d . . .
H45 H -0.5893 0.0900 0.5065 0.035 Uiso 1 1 calc R . .
C46 C -0.55211(13) 0.09907(8) 0.40691(10) 0.0256(4) Uani 1 1 d . . .
C47 C -0.37675(15) 0.21410(9) 0.34275(11) 0.0301(4) Uani 1 1 d . . .
H47 H -0.3692 0.1936 0.2995 0.036 Uiso 1 1 calc R . .
C48 C -0.27493(18) 0.22674(12) 0.37207(14) 0.0458(6) Uani 1 1 d . . .
H48A H -0.2402 0.2499 0.3403 0.069 Uiso 1 1 calc R . .
H48B H -0.2403 0.1920 0.3793 0.069 Uiso 1 1 calc R . .
H48C H -0.2804 0.2463 0.4150 0.069 Uiso 1 1 calc R . .
C49 C -0.4305(2) 0.26885(11) 0.32678(16) 0.0522(7) Uani 1 1 d . . .
H49A H -0.3921 0.2917 0.2969 0.078 Uiso 1 1 calc R . .
H49B H -0.4415 0.2890 0.3687 0.078 Uiso 1 1 calc R . .
H49C H -0.4919 0.2604 0.3047 0.078 Uiso 1 1 calc R . .
C50 C -0.61103(15) 0.04975(9) 0.37865(11) 0.0308(4) Uani 1 1 d . . .
H50 H -0.5879 0.0417 0.3324 0.037 Uiso 1 1 calc R . .
C51 C -0.5968(2) -0.00350(11) 0.42153(14) 0.0482(6) Uani 1 1 d . . .
H51A H -0.6350 -0.0336 0.4019 0.072 Uiso 1 1 calc R . .
H51B H -0.6171 0.0035 0.4677 0.072 Uiso 1 1 calc R . .
H51C H -0.5293 -0.0140 0.4220 0.072 Uiso 1 1 calc R . .
C52 C -0.71979(17) 0.06391(12) 0.37239(15) 0.0484(6) Uani 1 1 d . . .
H52A H -0.7546 0.0318 0.3545 0.073 Uiso 1 1 calc R . .
H52B H -0.7288 0.0954 0.3419 0.073 Uiso 1 1 calc R . .
H52C H -0.7440 0.0733 0.4169 0.073 Uiso 1 1 calc R . .
C53 C -0.44282(13) 0.04964(8) 0.13826(10) 0.0227(4) Uani 1 1 d . . .
C54 C -0.40726(13) 0.07690(8) 0.08001(10) 0.0240(4) Uani 1 1 d . . .
C55 C -0.37550(14) 0.04267(9) 0.02640(10) 0.0288(4) Uani 1 1 d . . .
H55 H -0.3518 0.0593 -0.0131 0.035 Uiso 1 1 calc R . .
C56 C -0.37873(15) -0.01548(9) 0.03113(11) 0.0322(4) Uani 1 1 d . . .
H56 H -0.3555 -0.0375 -0.0045 0.039 Uiso 1 1 calc R . .
C57 C -0.41646(15) -0.04108(9) 0.08874(11) 0.0318(4) Uani 1 1 d . . .
H57 H -0.4192 -0.0803 0.0909 0.038 Uiso 1 1 calc R . .
C58 C -0.45034(14) -0.00937(8) 0.14345(10) 0.0262(4) Uani 1 1 d . . .
C59 C -0.40753(14) 0.14089(8) 0.07276(10) 0.0260(4) Uani 1 1 d . . .
H59 H -0.4098 0.1573 0.1189 0.031 Uiso 1 1 calc R . .
C60 C -0.31653(15) 0.16323(10) 0.03796(11) 0.0326(4) Uani 1 1 d . . .
H60A H -0.3200 0.2036 0.0348 0.049 Uiso 1 1 calc R . .
H60B H -0.3126 0.1474 -0.0073 0.049 Uiso 1 1 calc R . .
H60C H -0.2598 0.1527 0.0645 0.049 Uiso 1 1 calc R . .
C61 C -0.49838(15) 0.16076(9) 0.03213(12) 0.0337(5) Uani 1 1 d . . .
H61A H -0.4974 0.2011 0.0282 0.051 Uiso 1 1 calc R . .
H61B H -0.5558 0.1493 0.0557 0.051 Uiso 1 1 calc R . .
H61C H -0.4986 0.1442 -0.0129 0.051 Uiso 1 1 calc R . .
C62 C -0.50065(17) -0.03731(9) 0.20362(12) 0.0344(5) Uani 1 1 d . . .
H62 H -0.4916 -0.0126 0.2436 0.041 Uiso 1 1 calc R . .
C63 C -0.4578(2) -0.09516(10) 0.22249(14) 0.0522(7) Uani 1 1 d . . .
H63A H -0.3893 -0.0914 0.2320 0.078 Uiso 1 1 calc R . .
H63B H -0.4680 -0.1208 0.1849 0.078 Uiso 1 1 calc R . .
H63C H -0.4894 -0.1095 0.2624 0.078 Uiso 1 1 calc R . .
C64 C -0.6097(2) -0.04144(15) 0.18858(16) 0.0620(8) Uani 1 1 d . . .
H64A H -0.6411 -0.0589 0.2268 0.093 Uiso 1 1 calc R . .
H64B H -0.6207 -0.0638 0.1480 0.093 Uiso 1 1 calc R . .
H64C H -0.6359 -0.0043 0.1815 0.093 Uiso 1 1 calc R . .
O1 O 0.0229(3) 0.56776(14) 0.0092(3) 0.0608(11) Uani 0.50 1 d PD A -1
C101 C 0.0031(8) 0.5315(4) -0.0560(6) 0.087(3) Uani 0.50 1 d PDU A -1
H10A H -0.0619 0.5381 -0.0746 0.105 Uiso 0.50 1 calc PR A -1
H10B H 0.0503 0.5393 -0.0911 0.105 Uiso 0.50 1 calc PR A -1
C102 C 0.0136(11) 0.4730(4) -0.0288(6) 0.130(5) Uani 0.50 1 d PDU A -1
H10C H -0.0191 0.4459 -0.0587 0.156 Uiso 0.50 1 calc PR A -1
H10D H 0.0816 0.4625 -0.0236 0.156 Uiso 0.50 1 calc PR A -1
C103 C -0.0342(10) 0.4763(4) 0.0390(6) 0.116(4) Uani 0.50 1 d PDU A -1
H10E H -0.0019 0.4517 0.0722 0.140 Uiso 0.50 1 calc PR A -1
H10F H -0.1022 0.4656 0.0350 0.140 Uiso 0.50 1 calc PR A -1
C104 C -0.0242(5) 0.5369(4) 0.0600(5) 0.088(4) Uani 0.50 1 d PDU A -1
H10G H -0.0882 0.5528 0.0674 0.105 Uiso 0.50 1 calc PR A -1
H10H H 0.0128 0.5393 0.1028 0.105 Uiso 0.50 1 calc PR A -1


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 N1 1.368(2) . ?
C1 Ni1 1.8946(17) . ?
C1 N2 1.370(2) . ?
N1 C2 1.389(2) . ?
N1 C9 1.445(2) . ?
P1 Ni1 2.2107(6) . ?
P1 P3 2.2334(7) . ?
P1 P4 2.2111(7) . ?
Ni1 C4 2.0861(19) . ?
Ni1 C5 2.164(2) . ?
Ni1 C6 2.207(2) . ?
Ni1 C7 2.143(2) . ?
Ni1 C8 2.1463(18) . ?
C2 C3 1.339(3) . ?
N2 C3 1.388(2) . ?
N2 C21 1.448(2) . ?
P2 Ni2 2.2103(6) . ?
P2 P3 2.2320(7) . ?
P2 P4 2.2146(7) . ?
Ni2 C33 1.8918(18) . ?
Ni2 C36 2.083(2) . ?
Ni2 C37 2.150(2) . ?
Ni2 C38 2.192(2) . ?
Ni2 C39 2.155(2) . ?
Ni2 C40 2.148(2) . ?
N3 C33 1.366(2) . ?
N3 C34 1.388(2) . ?
N3 C41 1.440(2) . ?
P3 P4 2.1649(7) . ?
C4 C5 1.427(3) . ?
C4 C8 1.403(3) . ?
N4 C33 1.367(2) . ?
N4 C35 1.385(2) . ?
N4 C53 1.446(2) . ?
C5 C6 1.386(3) . ?
C6 C7 1.422(3) . ?
C7 C8 1.407(3) . ?
C9 C10 1.400(3) . ?
C9 C14 1.404(3) . ?
C10 C11 1.397(3) . ?
C10 C15 1.516(2) . ?
C11 C12 1.381(3) . ?
C12 C13 1.388(3) . ?
C13 C14 1.394(3) . ?
C14 C18 1.521(3) . ?
C15 C16 1.531(3) . ?
C15 C17 1.522(3) . ?
C18 C19 1.532(3) . ?
C18 C20 1.532(3) . ?
C21 C22 1.399(3) . ?
C21 C26 1.414(3) . ?
C22 C23 1.397(3) . ?
C22 C27 1.526(3) . ?
C23 C24 1.381(3) . ?
C24 C25 1.387(3) . ?
C25 C26 1.390(3) . ?
C26 C30 1.521(3) . ?
C27 C28 1.531(3) . ?
C27 C29 1.534(3) . ?
C30 C31 1.530(3) . ?
C30 C32 1.530(3) . ?
C34 C35 1.344(3) . ?
C36 C37 1.430(4) . ?
C36 C40 1.401(4) . ?
C37 C38 1.386(3) . ?
C38 C39 1.423(4) . ?
C39 C40 1.402(4) . ?
C41 C42 1.401(3) . ?
C41 C46 1.403(3) . ?
C42 C43 1.395(3) . ?
C42 C47 1.518(3) . ?
C43 C44 1.386(3) . ?
C44 C45 1.389(3) . ?
C45 C46 1.399(3) . ?
C46 C50 1.519(3) . ?
C47 C48 1.530(3) . ?
C47 C49 1.522(3) . ?
C50 C51 1.523(3) . ?
C50 C52 1.534(3) . ?
C53 C54 1.401(3) . ?
C53 C58 1.406(3) . ?
C54 C55 1.399(3) . ?
C54 C59 1.523(3) . ?
C55 C56 1.382(3) . ?
C56 C57 1.385(3) . ?
C57 C58 1.391(3) . ?
C58 C62 1.523(3) . ?
C59 C60 1.528(3) . ?
C59 C61 1.539(3) . ?
C62 C63 1.534(3) . ?
C62 C64 1.523(3) . ?
O1 C101 1.552(10) . ?
O1 C104 1.399(9) . ?
C101 C102 1.491(8) . ?
C102 C103 1.489(9) . ?
C103 C104 1.497(8) . ?

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 C1 Ni1 127.94(13) . . ?
N1 C1 N2 103.42(14) . . ?
N2 C1 Ni1 128.50(13) . . ?
C1 N1 C2 111.41(15) . . ?
C1 N1 C9 123.84(14) . . ?
C2 N1 C9 123.74(15) . . ?
Ni1 P1 P3 112.66(2) . . ?
Ni1 P1 P4 107.40(3) . . ?
P4 P1 P3 58.30(2) . . ?
C1 Ni1 P1 87.82(5) . . ?
C1 Ni1 C4 166.77(8) . . ?
C1 Ni1 C5 146.31(8) . . ?
C1 Ni1 C6 114.44(8) . . ?
C1 Ni1 C7 105.64(8) . . ?
C1 Ni1 C8 128.15(8) . . ?
C4 Ni1 P1 101.20(6) . . ?
C4 Ni1 C5 39.20(9) . . ?
C4 Ni1 C6 64.01(8) . . ?
C4 Ni1 C7 64.54(8) . . ?
C4 Ni1 C8 38.69(9) . . ?
C5 Ni1 P1 108.27(6) . . ?
C5 Ni1 C6 36.95(9) . . ?
C6 Ni1 P1 140.61(7) . . ?
C7 Ni1 P1 165.30(6) . . ?
C7 Ni1 C5 63.47(8) . . ?
C7 Ni1 C6 38.13(9) . . ?
C7 Ni1 C8 38.31(9) . . ?
C8 Ni1 P1 127.88(7) . . ?
C8 Ni1 C5 64.34(8) . . ?
C8 Ni1 C6 63.79(8) . . ?
C3 C2 N1 106.83(16) . . ?
C1 N2 C3 111.22(15) . . ?
C1 N2 C21 124.39(15) . . ?
C3 N2 C21 124.14(15) . . ?
Ni2 P2 P3 111.10(3) . . ?
Ni2 P2 P4 108.72(3) . . ?
P4 P2 P3 58.27(2) . . ?
C33 Ni2 P2 89.29(5) . . ?
C33 Ni2 C36 169.55(10) . . ?
C33 Ni2 C37 142.41(9) . . ?
C33 Ni2 C38 111.74(8) . . ?
C33 Ni2 C39 106.30(8) . . ?
C33 Ni2 C40 131.03(10) . . ?
C36 Ni2 P2 99.17(7) . . ?
C36 Ni2 C37 39.44(10) . . ?
C36 Ni2 C38 64.38(9) . . ?
C36 Ni2 C39 64.38(9) . . ?
C36 Ni2 C40 38.64(11) . . ?
C37 Ni2 P2 109.53(7) . . ?
C37 Ni2 C38 37.23(9) . . ?
C37 Ni2 C39 63.53(10) . . ?
C38 Ni2 P2 143.67(7) . . ?
C39 Ni2 P2 161.71(7) . . ?
C39 Ni2 C38 38.21(10) . . ?
C40 Ni2 P2 123.88(7) . . ?
C40 Ni2 C37 64.45(10) . . ?
C40 Ni2 C38 63.89(9) . . ?
C40 Ni2 C39 38.03(10) . . ?
C2 C3 N2 107.11(16) . . ?
C33 N3 C34 111.75(16) . . ?
C33 N3 C41 125.70(15) . . ?
C34 N3 C41 121.54(16) . . ?
P2 P3 P1 80.66(2) . . ?
P4 P3 P1 60.34(2) . . ?
P4 P3 P2 60.46(2) . . ?
C5 C4 Ni1 73.34(11) . . ?
C8 C4 Ni1 72.98(11) . . ?
C8 C4 C5 108.34(19) . . ?
C33 N4 C35 111.77(15) . . ?
C33 N4 C53 125.68(15) . . ?
C35 N4 C53 122.40(15) . . ?
P1 P4 P2 81.54(2) . . ?
P3 P4 P1 61.37(2) . . ?
P3 P4 P2 61.27(2) . . ?
C4 C5 Ni1 67.46(11) . . ?
C6 C5 Ni1 73.21(12) . . ?
C6 C5 C4 108.12(19) . . ?
C5 C6 Ni1 69.83(12) . . ?
C5 C6 C7 107.55(19) . . ?
C7 C6 Ni1 68.48(11) . . ?
C6 C7 Ni1 73.38(12) . . ?
C8 C7 Ni1 70.99(11) . . ?
C8 C7 C6 108.8(2) . . ?
C4 C8 Ni1 68.33(11) . . ?
C4 C8 C7 106.93(19) . . ?
C7 C8 Ni1 70.70(11) . . ?
C10 C9 N1 119.30(16) . . ?
C10 C9 C14 123.03(17) . . ?
C14 C9 N1 117.67(16) . . ?
C9 C10 C15 122.01(16) . . ?
C11 C10 C9 117.02(17) . . ?
C11 C10 C15 120.88(17) . . ?
C12 C11 C10 121.41(18) . . ?
C11 C12 C13 120.14(18) . . ?
C12 C13 C14 121.11(18) . . ?
C9 C14 C18 122.05(17) . . ?
C13 C14 C9 117.19(17) . . ?
C13 C14 C18 120.72(17) . . ?
C10 C15 C16 109.17(16) . . ?
C10 C15 C17 112.40(16) . . ?
C17 C15 C16 111.13(17) . . ?
C14 C18 C19 113.15(18) . . ?
C14 C18 C20 110.07(16) . . ?
C19 C18 C20 109.20(18) . . ?
C22 C21 N2 119.36(16) . . ?
C22 C21 C26 122.72(17) . . ?
C26 C21 N2 117.89(17) . . ?
C21 C22 C27 123.21(18) . . ?
C23 C22 C21 117.28(18) . . ?
C23 C22 C27 119.35(19) . . ?
C24 C23 C22 121.3(2) . . ?
C23 C24 C25 120.2(2) . . ?
C24 C25 C26 121.36(19) . . ?
C21 C26 C30 121.62(17) . . ?
C25 C26 C21 117.04(18) . . ?
C25 C26 C30 121.20(17) . . ?
C22 C27 C28 112.95(19) . . ?
C22 C27 C29 109.04(17) . . ?
C28 C27 C29 109.46(18) . . ?
C26 C30 C31 110.42(17) . . ?
C26 C30 C32 114.13(17) . . ?
C32 C30 C31 108.82(17) . . ?
N3 C33 Ni2 126.54(13) . . ?
N3 C33 N4 103.09(15) . . ?
N4 C33 Ni2 130.32(13) . . ?
C35 C34 N3 106.60(17) . . ?
C34 C35 N4 106.78(16) . . ?
C37 C36 Ni2 72.83(12) . . ?
C40 C36 Ni2 73.19(13) . . ?
C40 C36 C37 108.1(2) . . ?
C36 C37 Ni2 67.73(12) . . ?
C38 C37 Ni2 73.02(12) . . ?
C38 C37 C36 108.1(2) . . ?
C37 C38 Ni2 69.75(12) . . ?
C37 C38 C39 107.5(2) . . ?
C39 C38 Ni2 69.49(12) . . ?
C38 C39 Ni2 72.30(13) . . ?
C40 C39 Ni2 70.70(13) . . ?
C40 C39 C38 108.7(2) . . ?
C36 C40 Ni2 68.17(13) . . ?
C36 C40 C39 107.4(2) . . ?
C39 C40 Ni2 71.26(13) . . ?
C42 C41 N3 119.24(17) . . ?
C42 C41 C46 123.39(18) . . ?
C46 C41 N3 117.36(17) . . ?
C41 C42 C47 121.84(18) . . ?
C43 C42 C41 116.89(19) . . ?
C43 C42 C47 121.25(18) . . ?
C44 C43 C42 121.4(2) . . ?
C43 C44 C45 120.39(19) . . ?
C44 C45 C46 120.8(2) . . ?
C41 C46 C50 122.24(18) . . ?
C45 C46 C41 117.18(18) . . ?
C45 C46 C50 120.56(18) . . ?
C42 C47 C48 112.86(19) . . ?
C42 C47 C49 110.06(17) . . ?
C49 C47 C48 110.2(2) . . ?
C46 C50 C51 112.13(18) . . ?
C46 C50 C52 111.84(18) . . ?
C51 C50 C52 109.8(2) . . ?
C54 C53 N4 118.80(17) . . ?
C54 C53 C58 122.94(18) . . ?
C58 C53 N4 118.17(17) . . ?
C53 C54 C59 122.25(17) . . ?
C55 C54 C53 117.11(18) . . ?
C55 C54 C59 120.56(18) . . ?
C56 C55 C54 121.2(2) . . ?
C55 C56 C57 120.26(19) . . ?
C56 C57 C58 121.3(2) . . ?
C53 C58 C62 121.50(18) . . ?
C57 C58 C53 117.14(19) . . ?
C57 C58 C62 121.18(19) . . ?
C54 C59 C60 112.68(17) . . ?
C54 C59 C61 110.66(16) . . ?
C60 C59 C61 109.16(16) . . ?
C58 C62 C63 113.3(2) . . ?
C58 C62 C64 109.80(19) . . ?
C64 C62 C63 111.1(2) . . ?
C104 O1 C101 102.3(7) . . ?
C102 C101 O1 102.2(6) . . ?
C103 C102 C101 102.9(6) . . ?
C102 C103 C104 104.7(5) . . ?
O1 C104 C103 110.5(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
0 12 8 0.0338 0.0023 12.0209 7.9881 -0.1813 -0.0841 0.9855
0 -12 -8 0.0402 -0.0023 -12.0209 -7.9881 0.1813 0.0841 -0.9855
9 -4 1 0.1032 9.0034 -4.0031 1.0114 -0.9502 -0.2800 -0.3412
-8 -1 -5 0.1041 -8.0039 -1.0055 -5.0062 0.9563 0.2281 -0.1221
-2 12 8 0.0557 -1.9986 12.0203 7.9869 0.0108 0.0243 1.0272
-1 10 -10 0.0394 -0.9991 10.0122 -10.0195 0.6089 -0.8329 0.0469
1 -9 10 0.0016 0.9993 -9.0106 10.0182 -0.5975 0.7932 0.0034

_database_code_depnum_ccdc_archive 'CCDC 995937'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1
_audit_creation_date             2013-05-06
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C32 H41 N2 Ni'
_chemical_formula_sum            'C32 H41 N2 Ni'
_chemical_formula_weight         512.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 H41 N2 Ni'
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'
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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   9.1771(3)
_cell_length_b                   9.3242(3)
_cell_length_c                   18.2253(5)
_cell_angle_alpha                92.783(2)
_cell_angle_beta                 90.158(2)
_cell_angle_gamma                116.159(3)
_cell_volume                     1397.63(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12154
_cell_measurement_temperature    123.00(16)
_cell_measurement_theta_max      76.5000
_cell_measurement_theta_min      4.8480
_exptl_absorpt_coefficient_mu    1.146
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             550
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14839
_diffrn_reflns_theta_full        70.93
_diffrn_reflns_theta_max         76.68
_diffrn_reflns_theta_min         4.86
_diffrn_ambient_temperature      123.00(16)
_diffrn_detector_area_resol_mean 5.1773
_diffrn_measured_fraction_theta_full 0.9922
_diffrn_measured_fraction_theta_max 0.9677
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -27.00   67.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.2064  -37.0000 -150.0000 94

#__ type_ start__ end____ width___ exp.time_
  2 omega   17.00  110.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.2064   37.0000   30.0000 93

#__ type_ start__ end____ width___ exp.time_
  3 omega    4.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.2064 -125.0000  150.0000 94

#__ type_ start__ end____ width___ exp.time_
  4 omega  -77.00  -15.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000   45.0000 -120.0000 62

#__ type_ start__ end____ width___ exp.time_
  5 omega   76.00  113.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000   60.0000 37

#__ type_ start__ end____ width___ exp.time_
  6 omega   40.00   85.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000  150.0000 45

#__ type_ start__ end____ width___ exp.time_
  7 omega   35.00   65.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   60.0000 30

#__ type_ start__ end____ width___ exp.time_
  8 omega   87.00  155.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000  -60.0000 68

#__ type_ start__ end____ width___ exp.time_
  9 omega   42.00   68.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega   36.00  116.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000  -30.0000 80

#__ type_ start__ end____ width___ exp.time_
 11 omega   40.00   77.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  -90.0000 37

#__ type_ start__ end____ width___ exp.time_
 12 omega   52.00  114.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000  150.0000 62

#__ type_ start__ end____ width___ exp.time_
 13 omega   35.00   60.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
 14 omega   39.00  143.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000  -30.0000 104

#__ type_ start__ end____ width___ exp.time_
 15 omega   41.00   69.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  120.0000 28

#__ type_ start__ end____ width___ exp.time_
 16 omega  113.00  147.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000  150.0000 34

#__ type_ start__ end____ width___ exp.time_
 17 omega   35.00  116.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000 -120.0000 81

#__ type_ start__ end____ width___ exp.time_
 18 omega   39.00   65.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 19 omega   27.00  154.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000    0.0000   90.0000 127

#__ type_ start__ end____ width___ exp.time_
 20 omega  -71.00   33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.2064   57.0000   30.0000 104

#__ type_ start__ end____ width___ exp.time_
 21 omega   12.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.2064   57.0000   90.0000 103

#__ type_ start__ end____ width___ exp.time_
 22 omega   15.00  117.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.2064   37.0000 -150.0000 102

#__ type_ start__ end____ width___ exp.time_
 23 omega   12.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.2064   57.0000  -90.0000 103

#__ type_ start__ end____ width___ exp.time_
 24 omega   85.00  158.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000  120.0000 73

#__ type_ start__ end____ width___ exp.time_
 25 omega   83.00  158.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000 -120.0000 75

#__ type_ start__ end____ width___ exp.time_
 26 omega   82.00  158.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000 -150.0000 76

#__ type_ start__ end____ width___ exp.time_
 27 omega   79.00  158.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000   60.0000 79

#__ type_ start__ end____ width___ exp.time_
 28 omega   35.00   69.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  -60.0000 34
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0584908000
_diffrn_orient_matrix_UB_12      -0.0263555000
_diffrn_orient_matrix_UB_13      0.0752293000
_diffrn_orient_matrix_UB_21      -0.1294080000
_diffrn_orient_matrix_UB_22      -0.1757536000
_diffrn_orient_matrix_UB_23      -0.0054795000
_diffrn_orient_matrix_UB_31      0.1218082000
_diffrn_orient_matrix_UB_32      -0.0490350000
_diffrn_orient_matrix_UB_33      -0.0384411000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5475
_reflns_number_total             5715
_reflns_odcompleteness_completeness 99.22
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     70.93
_reflns_threshold_expression     >2σ(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       0.0014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5715
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0319P)²+0.6198P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0745
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C121(H121), C161(H161), C221(H221), C261(H261)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C13(H13), C14(H14),
 C15(H15), C23(H23), C24(H24), C25(H25)
2.c Idealised Me refined as rotating group:
 C122(H12a,H12b,H12c), C123(H12d,H12e,H12f), C162(H16a,H16b,H16c), C163(H16d,
 H16e,H16f), C222(H22a,H22b,H22c), C223(H22d,H22e,H22f), C262(H26a,H26b,H26c),
 C263(H26d,H26e,H26f)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.98988(13) 0.25089(13) 0.25706(6) 0.0152(2) Uani 1 1 d . . .
C2 C 1.03845(14) 0.04322(14) 0.29086(6) 0.0192(2) Uani 1 1 d . . .
H2 H 1.0652 -0.0214 0.3199 0.023 Uiso 1 1 calc R . .
C3 C 0.99699(14) 0.01687(14) 0.21895(7) 0.0193(2) Uani 1 1 d . . .
H3 H 0.9893 -0.0695 0.1886 0.023 Uiso 1 1 calc R . .
C4 C 1.10519(16) 0.65893(15) 0.20217(7) 0.0259(3) Uani 1 1 d . . .
H4 H 1.2086 0.6914 0.1836 0.031 Uiso 1 1 calc R . .
C5 C 0.95725(17) 0.56074(15) 0.16431(7) 0.0259(3) Uani 1 1 d . . .
H5 H 0.9464 0.5146 0.1170 0.031 Uiso 1 1 calc R . .
C6 C 0.82835(16) 0.54476(15) 0.21089(8) 0.0270(3) Uani 1 1 d . . .
H6 H 0.7181 0.4890 0.1990 0.032 Uiso 1 1 calc R . .
C7 C 0.89668(16) 0.62829(15) 0.27834(7) 0.0261(3) Uani 1 1 d . . .
H7 H 0.8396 0.6359 0.3192 0.031 Uiso 1 1 calc R . .
C8 C 1.06881(16) 0.69896(14) 0.27284(7) 0.0257(3) Uani 1 1 d . . .
H8 H 1.1439 0.7607 0.3096 0.031 Uiso 1 1 calc R . .
C11 C 0.91425(14) 0.16332(13) 0.12702(6) 0.0169(2) Uani 1 1 d . . .
C12 C 0.74993(14) 0.12780(14) 0.11684(6) 0.0199(2) Uani 1 1 d . . .
C13 C 0.70224(16) 0.15719(16) 0.04875(7) 0.0254(3) Uani 1 1 d . . .
H13 H 0.5946 0.1365 0.0403 0.031 Uiso 1 1 calc R . .
C14 C 0.81288(17) 0.21672(17) -0.00656(7) 0.0285(3) Uani 1 1 d . . .
H14 H 0.7793 0.2374 -0.0513 0.034 Uiso 1 1 calc R . .
C15 C 0.97275(16) 0.24563(16) 0.00422(7) 0.0259(3) Uani 1 1 d . . .
H15 H 1.0448 0.2828 -0.0340 0.031 Uiso 1 1 calc R . .
C16 C 1.02797(14) 0.21989(14) 0.07157(6) 0.0193(2) Uani 1 1 d . . .
C21 C 1.07574(14) 0.26247(13) 0.38586(6) 0.0165(2) Uani 1 1 d . . .
C22 C 0.96046(14) 0.20895(14) 0.44080(6) 0.0197(2) Uani 1 1 d . . .
C23 C 1.00229(17) 0.29361(16) 0.50897(7) 0.0265(3) Uani 1 1 d . . .
H23 H 0.9282 0.2622 0.5466 0.032 Uiso 1 1 calc R . .
C24 C 1.15218(18) 0.42348(17) 0.52148(7) 0.0296(3) Uani 1 1 d . . .
H24 H 1.1767 0.4799 0.5669 0.035 Uiso 1 1 calc R . .
C25 C 1.26574(16) 0.46991(16) 0.46702(7) 0.0268(3) Uani 1 1 d . . .
H25 H 1.3672 0.5554 0.4767 0.032 Uiso 1 1 calc R . .
C26 C 1.23036(14) 0.39033(14) 0.39768(6) 0.0204(2) Uani 1 1 d . . .
C121 C 0.62785(15) 0.05235(17) 0.17600(7) 0.0273(3) Uani 1 1 d . . .
H121 H 0.6828 0.0959 0.2238 0.033 Uiso 1 1 calc R . .
C122 C 0.57320(18) -0.12895(19) 0.17221(10) 0.0409(4) Uani 1 1 d . . .
H12A H 0.5193 -0.1746 0.1257 0.061 Uiso 1 1 calc R . .
H12B H 0.4999 -0.1761 0.2111 0.061 Uiso 1 1 calc R . .
H12C H 0.6663 -0.1495 0.1774 0.061 Uiso 1 1 calc R . .
C123 C 0.47977(17) 0.08678(18) 0.17180(9) 0.0347(3) Uani 1 1 d . . .
H12D H 0.5152 0.2001 0.1709 0.052 Uiso 1 1 calc R . .
H12E H 0.4144 0.0470 0.2139 0.052 Uiso 1 1 calc R . .
H12F H 0.4168 0.0348 0.1279 0.052 Uiso 1 1 calc R . .
C161 C 1.20582(15) 0.25846(15) 0.08360(7) 0.0226(2) Uani 1 1 d . . .
H161 H 1.2116 0.1884 0.1207 0.027 Uiso 1 1 calc R . .
C162 C 1.28328(18) 0.22829(18) 0.01403(8) 0.0335(3) Uani 1 1 d . . .
H16A H 1.2187 0.1212 -0.0058 0.050 Uiso 1 1 calc R . .
H16B H 1.3907 0.2418 0.0258 0.050 Uiso 1 1 calc R . .
H16C H 1.2891 0.3030 -0.0216 0.050 Uiso 1 1 calc R . .
C163 C 1.30254(17) 0.43144(18) 0.11360(9) 0.0341(3) Uani 1 1 d . . .
H16D H 1.3006 0.5029 0.0778 0.051 Uiso 1 1 calc R . .
H16E H 1.4128 0.4517 0.1238 0.051 Uiso 1 1 calc R . .
H16F H 1.2549 0.4484 0.1580 0.051 Uiso 1 1 calc R . .
C221 C 0.79456(15) 0.06793(15) 0.42660(7) 0.0235(3) Uani 1 1 d . . .
H221 H 0.8037 0.0023 0.3849 0.028 Uiso 1 1 calc R . .
C222 C 0.67020(17) 0.12701(19) 0.40497(9) 0.0359(3) Uani 1 1 d . . .
H22A H 0.6539 0.1864 0.4460 0.054 Uiso 1 1 calc R . .
H22B H 0.5691 0.0370 0.3909 0.054 Uiso 1 1 calc R . .
H22C H 0.7094 0.1948 0.3644 0.054 Uiso 1 1 calc R . .
C223 C 0.73750(18) -0.03801(18) 0.49212(9) 0.0373(3) Uani 1 1 d . . .
H22D H 0.8175 -0.0735 0.5048 0.056 Uiso 1 1 calc R . .
H22E H 0.6363 -0.1291 0.4794 0.056 Uiso 1 1 calc R . .
H22F H 0.7229 0.0221 0.5333 0.056 Uiso 1 1 calc R . .
C261 C 1.35804(15) 0.43372(16) 0.33917(7) 0.0249(3) Uani 1 1 d . . .
H261 H 1.3018 0.4046 0.2910 0.030 Uiso 1 1 calc R . .
C262 C 1.47437(19) 0.61212(18) 0.34156(10) 0.0414(4) Uani 1 1 d . . .
H26A H 1.4131 0.6730 0.3406 0.062 Uiso 1 1 calc R . .
H26B H 1.5429 0.6345 0.2998 0.062 Uiso 1 1 calc R . .
H26C H 1.5402 0.6409 0.3858 0.062 Uiso 1 1 calc R . .
C263 C 1.45345(17) 0.33579(17) 0.34657(8) 0.0319(3) Uani 1 1 d . . .
H26D H 1.5092 0.3618 0.3935 0.048 Uiso 1 1 calc R . .
H26E H 1.5311 0.3602 0.3083 0.048 Uiso 1 1 calc R . .
H26F H 1.3800 0.2238 0.3426 0.048 Uiso 1 1 calc R . .
N1 N 0.96782(11) 0.14444(11) 0.19876(5) 0.01574(19) Uani 1 1 d . . .
N2 N 1.03365(11) 0.18535(11) 0.31344(5) 0.01572(19) Uani 1 1 d . . .
Ni1 Ni 0.97593(2) 0.44597(2) 0.263007(10) 0.01805(8) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 N1 1.3690(14) . ?
C1 N2 1.3659(14) . ?
C1 Ni1 1.8770(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.3440(17) . ?
C2 N2 1.3879(15) . ?
C3 H3 0.9300 . ?
C3 N1 1.3945(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.4124(19) . ?
C4 C8 1.4055(19) . ?
C4 Ni1 2.1734(12) . ?
C5 H5 0.9300 . ?
C5 C6 1.4158(19) . ?
C5 Ni1 2.1810(12) . ?
C6 H6 0.9300 . ?
C6 C7 1.408(2) . ?
C6 Ni1 2.1824(12) . ?
C7 H7 0.9300 . ?
C7 C8 1.4245(19) . ?
C7 Ni1 2.1312(12) . ?
C8 H8 0.9300 . ?
C8 Ni1 2.1233(12) . ?
C11 C12 1.4037(16) . ?
C11 C16 1.4004(16) . ?
C11 N1 1.4413(14) . ?
C12 C13 1.3938(17) . ?
C12 C121 1.5159(17) . ?
C13 H13 0.9300 . ?
C13 C14 1.3850(19) . ?
C14 H14 0.9300 . ?
C14 C15 1.3814(19) . ?
C15 H15 0.9300 . ?
C15 C16 1.3977(17) . ?
C16 C161 1.5212(17) . ?
C21 C22 1.3999(16) . ?
C21 C26 1.4011(16) . ?
C21 N2 1.4382(14) . ?
C22 C23 1.3961(17) . ?
C22 C221 1.5211(17) . ?
C23 H23 0.9300 . ?
C23 C24 1.383(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.3815(19) . ?
C25 H25 0.9300 . ?
C25 C26 1.3955(17) . ?
C26 C261 1.5179(17) . ?
C121 H121 0.9800 . ?
C121 C122 1.535(2) . ?
C121 C123 1.5304(19) . ?
C122 H12A 0.9600 . ?
C122 H12B 0.9600 . ?
C122 H12C 0.9600 . ?
C123 H12D 0.9600 . ?
C123 H12E 0.9600 . ?
C123 H12F 0.9600 . ?
C161 H161 0.9800 . ?
C161 C162 1.5294(17) . ?
C161 C163 1.5289(18) . ?
C162 H16A 0.9600 . ?
C162 H16B 0.9600 . ?
C162 H16C 0.9600 . ?
C163 H16D 0.9600 . ?
C163 H16E 0.9600 . ?
C163 H16F 0.9600 . ?
C221 H221 0.9800 . ?
C221 C222 1.5278(18) . ?
C221 C223 1.5291(18) . ?
C222 H22A 0.9600 . ?
C222 H22B 0.9600 . ?
C222 H22C 0.9600 . ?
C223 H22D 0.9600 . ?
C223 H22E 0.9600 . ?
C223 H22F 0.9600 . ?
C261 H261 0.9800 . ?
C261 C262 1.5282(19) . ?
C261 C263 1.5281(19) . ?
C262 H26A 0.9600 . ?
C262 H26B 0.9600 . ?
C262 H26C 0.9600 . ?
C263 H26D 0.9600 . ?
C263 H26E 0.9600 . ?
C263 H26F 0.9600 . ?

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 C1 Ni1 131.11(8) . . ?
N2 C1 N1 103.15(9) . . ?
N2 C1 Ni1 125.68(8) . . ?
C3 C2 H2 126.6 . . ?
C3 C2 N2 106.87(10) . . ?
N2 C2 H2 126.6 . . ?
C2 C3 H3 126.8 . . ?
C2 C3 N1 106.50(10) . . ?
N1 C3 H3 126.8 . . ?
C5 C4 H4 126.0 . . ?
C5 C4 Ni1 71.37(7) . . ?
C8 C4 H4 126.0 . . ?
C8 C4 C5 108.03(12) . . ?
C8 C4 Ni1 68.99(7) . . ?
Ni1 C4 H4 125.2 . . ?
C4 C5 H5 125.9 . . ?
C4 C5 C6 108.18(12) . . ?
C4 C5 Ni1 70.78(7) . . ?
C6 C5 H5 125.9 . . ?
C6 C5 Ni1 71.12(7) . . ?
Ni1 C5 H5 123.8 . . ?
C5 C6 H6 126.1 . . ?
C5 C6 Ni1 71.01(7) . . ?
C7 C6 C5 107.89(12) . . ?
C7 C6 H6 126.1 . . ?
C7 C6 Ni1 68.99(7) . . ?
Ni1 C6 H6 125.5 . . ?
C6 C7 H7 126.1 . . ?
C6 C7 C8 107.86(11) . . ?
C6 C7 Ni1 72.93(7) . . ?
C8 C7 H7 126.1 . . ?
C8 C7 Ni1 70.14(7) . . ?
Ni1 C7 H7 122.5 . . ?
C4 C8 C7 107.99(12) . . ?
C4 C8 H8 126.0 . . ?
C4 C8 Ni1 72.85(7) . . ?
C7 C8 H8 126.0 . . ?
C7 C8 Ni1 70.74(7) . . ?
Ni1 C8 H8 122.1 . . ?
C12 C11 N1 117.87(10) . . ?
C16 C11 C12 123.09(10) . . ?
C16 C11 N1 119.02(10) . . ?
C11 C12 C121 121.32(10) . . ?
C13 C12 C11 117.22(11) . . ?
C13 C12 C121 121.38(11) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 120.93(12) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.57(11) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 121.05(12) . . ?
C16 C15 H15 119.5 . . ?
C11 C16 C161 122.43(10) . . ?
C15 C16 C11 117.08(11) . . ?
C15 C16 C161 120.45(11) . . ?
C22 C21 C26 123.00(11) . . ?
C22 C21 N2 118.94(10) . . ?
C26 C21 N2 118.05(10) . . ?
C21 C22 C221 121.75(11) . . ?
C23 C22 C21 117.12(11) . . ?
C23 C22 C221 121.10(11) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.08(12) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.48(12) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 120.95(12) . . ?
C26 C25 H25 119.5 . . ?
C21 C26 C261 121.38(11) . . ?
C25 C26 C21 117.30(11) . . ?
C25 C26 C261 121.21(11) . . ?
C12 C121 H121 107.8 . . ?
C12 C121 C122 109.42(11) . . ?
C12 C121 C123 113.78(12) . . ?
C122 C121 H121 107.8 . . ?
C123 C121 H121 107.8 . . ?
C123 C121 C122 110.00(11) . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12A C122 H12B 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C121 C123 H12D 109.5 . . ?
C121 C123 H12E 109.5 . . ?
C121 C123 H12F 109.5 . . ?
H12D C123 H12E 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C16 C161 H161 107.7 . . ?
C16 C161 C162 112.79(11) . . ?
C16 C161 C163 110.59(10) . . ?
C162 C161 H161 107.7 . . ?
C163 C161 H161 107.7 . . ?
C163 C161 C162 110.07(11) . . ?
C161 C162 H16A 109.5 . . ?
C161 C162 H16B 109.5 . . ?
C161 C162 H16C 109.5 . . ?
H16A C162 H16B 109.5 . . ?
H16A C162 H16C 109.5 . . ?
H16B C162 H16C 109.5 . . ?
C161 C163 H16D 109.5 . . ?
C161 C163 H16E 109.5 . . ?
C161 C163 H16F 109.5 . . ?
H16D C163 H16E 109.5 . . ?
H16D C163 H16F 109.5 . . ?
H16E C163 H16F 109.5 . . ?
C22 C221 H221 107.7 . . ?
C22 C221 C222 110.21(11) . . ?
C22 C221 C223 112.47(11) . . ?
C222 C221 H221 107.7 . . ?
C222 C221 C223 110.94(11) . . ?
C223 C221 H221 107.7 . . ?
C221 C222 H22A 109.5 . . ?
C221 C222 H22B 109.5 . . ?
C221 C222 H22C 109.5 . . ?
H22A C222 H22B 109.5 . . ?
H22A C222 H22C 109.5 . . ?
H22B C222 H22C 109.5 . . ?
C221 C223 H22D 109.5 . . ?
C221 C223 H22E 109.5 . . ?
C221 C223 H22F 109.5 . . ?
H22D C223 H22E 109.5 . . ?
H22D C223 H22F 109.5 . . ?
H22E C223 H22F 109.5 . . ?
C26 C261 H261 107.9 . . ?
C26 C261 C262 113.26(12) . . ?
C26 C261 C263 109.66(10) . . ?
C262 C261 H261 107.9 . . ?
C263 C261 H261 107.9 . . ?
C263 C261 C262 110.03(11) . . ?
C261 C262 H26A 109.5 . . ?
C261 C262 H26B 109.5 . . ?
C261 C262 H26C 109.5 . . ?
H26A C262 H26B 109.5 . . ?
H26A C262 H26C 109.5 . . ?
H26B C262 H26C 109.5 . . ?
C261 C263 H26D 109.5 . . ?
C261 C263 H26E 109.5 . . ?
C261 C263 H26F 109.5 . . ?
H26D C263 H26E 109.5 . . ?
H26D C263 H26F 109.5 . . ?
H26E C263 H26F 109.5 . . ?
C1 N1 C3 111.64(9) . . ?
C1 N1 C11 122.44(9) . . ?
C3 N1 C11 125.87(10) . . ?
C1 N2 C2 111.85(9) . . ?
C1 N2 C21 122.29(9) . . ?
C2 N2 C21 125.81(9) . . ?
C1 Ni1 C4 129.36(5) . . ?
C1 Ni1 C5 121.25(5) . . ?
C1 Ni1 C6 136.33(5) . . ?
C1 Ni1 C7 164.86(5) . . ?
C1 Ni1 C8 155.35(5) . . ?
C4 Ni1 C5 37.85(5) . . ?
C4 Ni1 C6 63.46(5) . . ?
C5 Ni1 C6 37.87(5) . . ?
C7 Ni1 C4 64.26(5) . . ?
C7 Ni1 C5 63.92(5) . . ?
C7 Ni1 C6 38.09(5) . . ?
C8 Ni1 C4 38.17(5) . . ?
C8 Ni1 C5 63.96(5) . . ?
C8 Ni1 C6 64.24(5) . . ?
C8 Ni1 C7 39.12(5) . . ?

_database_code_depnum_ccdc_archive 'CCDC 995938'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1-H
_audit_creation_date             2013-07-03
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H42 N2 Ni'
_chemical_formula_sum            'C32 H42 N2 Ni'
_chemical_formula_weight         513.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 H42 N2 Ni'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.4764(4)
_cell_length_b                   36.2568(10)
_cell_length_c                   12.7163(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.223(3)
_cell_angle_gamma                90.00
_cell_volume                     5752.2(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11451
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      31.0410
_cell_measurement_theta_min      3.5990
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear ? red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27792
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.20
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 ATLAS
_diffrn_detector_area_resol_mean 7.9851
_diffrn_detector_type            CCD
_diffrn_measured_fraction_theta_full 0.9851
_diffrn_measured_fraction_theta_max 0.9076
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -46.00   54.00   0.5000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       33.5453  -38.0000 -150.0000 200

#__ type_ start__ end____ width___ exp.time_
  2 omega   13.00  108.00   0.5000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       33.5453   57.0000    0.0000 190

#__ type_ start__ end____ width___ exp.time_
  3 omega -120.00  -64.00   0.5000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.8578  178.0000  -90.0000 112

#__ type_ start__ end____ width___ exp.time_
  4 omega  -38.00   11.00   0.5000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.8578   57.0000   90.0000 98

#__ type_ start__ end____ width___ exp.time_
  5 omega -109.00  -84.00   0.5000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.8578  -54.0000 -176.0000 50
;
_diffrn_measurement_device       SuperNova
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0093226000
_diffrn_orient_matrix_UB_12      0.0189521000
_diffrn_orient_matrix_UB_13      0.0104154000
_diffrn_orient_matrix_UB_21      0.0359143000
_diffrn_orient_matrix_UB_22      -0.0048358000
_diffrn_orient_matrix_UB_23      0.0411158000
_diffrn_orient_matrix_UB_31      0.0431200000
_diffrn_orient_matrix_UB_32      -0.0000779000
_diffrn_orient_matrix_UB_33      -0.0361899000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_source_target            'microfocus sealed X-ray tube'
_diffrn_source_type              'Agilent microfocus 1st generation'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                10004
_reflns_number_total             11247
_reflns_odcompleteness_completeness 98.51
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_reflns_threshold_expression     >2σ(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         11247
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0627
_refine_ls_restrained_S_all      1.159
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0233P)²+30.8404P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1742
_refine_ls_wR_factor_ref         0.1771
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H2A(0.028) H3(0.028) H4(0.035) H5(0.036) H6(0.037) H7(0.035)
 H8(0.032) H12(0.039) H13(0.042) H14(0.034) H22(0.037) H23(0.04) H24(0.036)
 H31(0.031) H32(0.032) H33(0.063) H34(0.058) H35(0.053) H36(0.051) H37(0.048)
 H42(0.041) H43(0.04) H44(0.036) H52(0.041) H53(0.041) H54(0.042) H111(0.039)
 H11A(0.09) H11B(0.09) H11C(0.09) H11D(0.112) H11E(0.112) H11F(0.112)
 H151(0.033) H15A(0.118) H15B(0.118) H15C(0.118) H15D(0.083) H15E(0.083)
 H15F(0.083) H211(0.035) H21A(0.079) H21B(0.079) H21C(0.079) H21D(0.073)
 H21E(0.073) H21F(0.073) H251(0.039) H25A(0.068) H25B(0.068) H25C(0.068)
 H25D(0.081) H25E(0.081) H25F(0.081) H411(0.042) H41A(0.121) H41B(0.121)
 H41C(0.121) H41D(0.103) H41E(0.103) H41F(0.103) H451(0.039) H45A(0.095)
 H45B(0.095) H45C(0.095) H45D(0.117) H45E(0.117) H45F(0.117) H511(0.043)
 H51A(0.101) H51B(0.101) H51C(0.101) H51D(0.102) H51E(0.102) H51F(0.102)
 H551(0.055) H55A(0.103) H55B(0.103) H55C(0.103) H55D(0.132) H55E(0.132)
 H55F(0.132)
 Fixed X: H2A(0.7767) H3(0.6053) H4(0.6459) H5(0.5692) H6(0.7159) H7(0.8853)
 H8(0.8391) H12(1.0968) H13(1.1001) H14(0.9623) H22(0.4292) H23(0.2771)
 H24(0.2782) H31(0.7065) H32(0.7946) H33(0.9168) H34(0.7594) H35(0.6294)
 H36(0.7178) H37(0.8897) H42(0.7423) H43(0.9243) H44(1.0402) H52(0.3886)
 H53(0.4686) H54(0.6514) H111(0.876) H11A(0.9616) H11B(1.0736) H11C(0.9965)
 H11D(0.98) H11E(1.0078) H11F(1.0849) H151(0.7416) H15A(0.8708) H15B(0.8488)
 H15C(0.7592) H15D(0.668) H15E(0.6337) H15F(0.7235) H211(0.6825) H21A(0.7196)
 H21B(0.5997) H21C(0.6724) H21D(0.5852) H21E(0.5506) H21F(0.6713) H251(0.5028)
 H25A(0.3955) H25B(0.4448) H25C(0.3249) H25D(0.3557) H25E(0.2852) H25F(0.3825)
 H411(0.6086) H41A(0.581) H41B(0.5712) H41C(0.4848) H41D(0.516) H41E(0.6103)
 H41F(0.6287) H451(0.9653) H45A(1.0458) H45B(1.1299) H45C(1.1285) H45D(1.1156)
 H45E(1.0162) H45F(1.1054) H511(0.5263) H51A(0.3539) H51B(0.331) H51C(0.4172)
 H51D(0.391) H51E(0.482) H51F(0.3734) H551(0.8387) H55A(0.9165) H55B(0.8074)
 H55C(0.8168) H55D(0.924) H55E(0.8283) H55F(0.8155)
 Fixed Y: H2A(0.118) H3(0.1093) H4(0.286) H5(0.3004) H6(0.2934) H7(0.2793)
 H8(0.2698) H12(0.2171) H13(0.2405) H14(0.2293) H22(0.1642) H23(0.1859)
 H24(0.1983) H31(0.3639) H32(0.3562) H33(0.5143) H34(0.5509) H35(0.5551)
 H36(0.5289) H37(0.5006) H42(0.4419) H43(0.4467) H44(0.4321) H52(0.4476)
 H53(0.4709) H54(0.4712) H111(0.17) H11A(0.2224) H11B(0.2044) H11C(0.1872)
 H11D(0.1237) H11E(0.1268) H11F(0.1439) H151(0.17) H15A(0.1655) H15B(0.2066)
 H15C(0.1768) H15D(0.2271) H15E(0.215) H15F(0.2448) H211(0.1483) H21A(0.1623)
 H21B(0.1736) H21C(0.1969) H21D(0.0939) H21E(0.1081) H21F(0.0992) H251(0.1887)
 H25A(0.2354) H25B(0.2482) H25C(0.2354) H25D(0.17) H25E(0.1667) H25F(0.14)
 H411(0.4268) H41A(0.4743) H41B(0.4452) H41C(0.4465) H41D(0.3808) H41E(0.378)
 H41F(0.3666) H451(0.4118) H45A(0.4688) H45B(0.4413) H45C(0.4493) H45D(0.3746)
 H45E(0.359) H45F(0.3808) H511(0.4131) H51A(0.4301) H51B(0.4463) H51C(0.4648)
 H51D(0.3682) H51E(0.363) H51F(0.3817) H551(0.4413) H55A(0.4206) H55B(0.4267)
 H55C(0.3963) H55D(0.4869) H55E(0.5044) H55F(0.4952)
 Fixed Z: H2A(0.1453) H3(0.2339) H4(0.1339) H5(0.3098) H6(0.4428) H7(0.3473)
 H8(0.1582) H12(0.2367) H13(0.0696) H14(-0.0457) H22(0.5719) H23(0.49)
 H24(0.3122) H31(0.1211) H32(0.2915) H33(0.213) H34(0.1487) H35(0.2984)
 H36(0.4582) H37(0.4037) H42(0.6463) H43(0.6707) H44(0.5367) H52(0.0069) H53(-
 0.1412) H54(-0.1564) H111(0.3565) H11A(0.4252) H11B(0.4041) H11C(0.4879)
 H11D(0.2777) H11E(0.3977) H11F(0.3138) H151(0.0025) H15A(-0.1282) H15B(-
 0.1602) H15C(-0.1753) H15D(0.0458) H15E(-0.0678) H15F(-0.0525) H211(0.4484)
 H21A(0.624) H21B(0.6412) H21C(0.5661) H21D(0.4758) H21E(0.5871) H21F(0.5646)
 H251(0.1401) H25A(0.0696) H25B(0.1771) H25C(0.1713) H25D(0.0367) H25E(0.1381)
 H25F(0.1218) H411(0.4044) H41A(0.5258) H41B(0.6164) H41C(0.5266) H41D(0.4948)
 H41E(0.5763) H41F(0.4588) H451(0.2718) H45A(0.3086) H45B(0.2619) H45C(0.383)
 H45D(0.3004) H45E(0.3608) H45F(0.4219) H511(0.2341) H51A(0.2861) H51B(0.1739)
 H51C(0.2468) H51D(0.2113) H51E(0.1278) H51F(0.0953) H551(0.0404) H55A(-0.1171)
 H55B(-0.1763) H55C(-0.0891) H55D(-0.0623) H55E(-0.0003) H55F(-0.1202)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6942(3) 0.19100(11) 0.2567(3) 0.0172(8) Uani 1 1 d . . .
C2 C 0.7385(3) 0.13576(12) 0.1824(3) 0.0230(9) Uani 1 1 d . . .
H2A H 0.7767 0.1180 0.1453 0.028 Uiso 1 1 calc R . .
C3 C 0.6451(4) 0.13093(12) 0.2310(3) 0.0231(9) Uani 1 1 d . . .
H3 H 0.6053 0.1093 0.2339 0.028 Uiso 1 1 calc R . .
C4 C 0.6830(4) 0.28576(13) 0.1975(4) 0.0289(10) Uani 1 1 d . . .
H4 H 0.6459 0.2860 0.1339 0.035 Uiso 1 1 calc R . .
C5 C 0.6398(4) 0.29391(12) 0.2960(4) 0.0304(11) Uani 1 1 d . . .
H5 H 0.5692 0.3004 0.3098 0.036 Uiso 1 1 calc R . .
C6 C 0.7228(4) 0.29043(12) 0.3705(4) 0.0307(11) Uani 1 1 d . . .
H6 H 0.7159 0.2934 0.4428 0.037 Uiso 1 1 calc R . .
C7 C 0.8176(4) 0.28166(13) 0.3172(4) 0.0295(10) Uani 1 1 d . . .
H7 H 0.8853 0.2793 0.3473 0.035 Uiso 1 1 calc R . .
C8 C 0.7922(4) 0.27717(12) 0.2108(4) 0.0270(10) Uani 1 1 d . . .
H8 H 0.8391 0.2698 0.1582 0.032 Uiso 1 1 calc R . .
C10 C 0.8647(3) 0.18897(11) 0.1581(3) 0.0200(9) Uani 1 1 d . . .
C11 C 0.9505(3) 0.19329(12) 0.2285(4) 0.0254(9) Uani 1 1 d . . .
C12 C 1.0388(4) 0.21307(14) 0.1921(4) 0.0324(11) Uani 1 1 d . . .
H12 H 1.0968 0.2171 0.2367 0.039 Uiso 1 1 calc R . .
C13 C 1.0413(4) 0.22676(14) 0.0915(4) 0.0352(12) Uani 1 1 d . . .
H13 H 1.1001 0.2405 0.0696 0.042 Uiso 1 1 calc R . .
C14 C 0.9581(4) 0.22041(13) 0.0227(4) 0.0285(10) Uani 1 1 d . . .
H14 H 0.9623 0.2293 -0.0457 0.034 Uiso 1 1 calc R . .
C15 C 0.8678(3) 0.20080(12) 0.0541(3) 0.0235(9) Uani 1 1 d . . .
C20 C 0.5224(3) 0.17061(11) 0.3364(3) 0.0182(8) Uani 1 1 d . . .
C21 C 0.5245(3) 0.16310(12) 0.4439(3) 0.0225(9) Uani 1 1 d . . .
C22 C 0.4304(4) 0.16909(14) 0.5001(4) 0.0311(11) Uani 1 1 d . . .
H22 H 0.4292 0.1642 0.5719 0.037 Uiso 1 1 calc R . .
C23 C 0.3392(4) 0.18210(15) 0.4512(4) 0.0333(11) Uani 1 1 d . . .
H23 H 0.2771 0.1859 0.4900 0.040 Uiso 1 1 calc R . .
C24 C 0.3401(4) 0.18945(14) 0.3444(4) 0.0304(11) Uani 1 1 d . . .
H24 H 0.2782 0.1983 0.3122 0.036 Uiso 1 1 calc R . .
C25 C 0.4319(3) 0.18391(12) 0.2838(3) 0.0234(9) Uani 1 1 d . . .
C30 C 0.7315(3) 0.43925(11) 0.2449(3) 0.0198(9) Uani 1 1 d . . .
C31 C 0.7219(4) 0.38242(12) 0.1695(4) 0.0261(10) Uani 1 1 d . . .
H31 H 0.7065 0.3639 0.1211 0.031 Uiso 1 1 calc R . .
C32 C 0.7697(4) 0.37821(12) 0.2627(4) 0.0269(10) Uani 1 1 d . . .
H32 H 0.7946 0.3562 0.2915 0.032 Uiso 1 1 calc R . .
C33 C 0.8580(5) 0.52135(17) 0.2529(6) 0.0523(16) Uani 1 1 d . . .
H33 H 0.9168 0.5143 0.2130 0.063 Uiso 1 1 calc R . .
C34 C 0.7690(5) 0.54149(14) 0.2160(5) 0.0486(15) Uani 1 1 d . . .
H34 H 0.7594 0.5509 0.1487 0.058 Uiso 1 1 calc R . .
C35 C 0.6973(5) 0.54454(14) 0.3011(5) 0.0445(15) Uani 1 1 d . . .
H35 H 0.6294 0.5551 0.2984 0.053 Uiso 1 1 calc R . .
C36 C 0.7459(4) 0.52893(15) 0.3906(5) 0.0425(13) Uani 1 1 d . . .
H36 H 0.7178 0.5289 0.4582 0.051 Uiso 1 1 calc R . .
C37 C 0.8429(4) 0.51362(14) 0.3605(5) 0.0404(13) Uani 1 1 d . . .
H37 H 0.8897 0.5006 0.4037 0.048 Uiso 1 1 calc R . .
C40 C 0.8180(3) 0.42080(11) 0.4118(3) 0.0213(9) Uani 1 1 d . . .
C41 C 0.7445(4) 0.42705(13) 0.4938(4) 0.0274(10) Uani 1 1 d . . .
C42 C 0.7880(4) 0.43694(15) 0.5905(4) 0.0345(11) Uani 1 1 d . . .
H42 H 0.7423 0.4419 0.6463 0.041 Uiso 1 1 calc R . .
C43 C 0.8973(4) 0.43952(14) 0.6056(4) 0.0337(11) Uani 1 1 d . . .
H43 H 0.9243 0.4467 0.6707 0.040 Uiso 1 1 calc R . .
C44 C 0.9667(4) 0.43147(13) 0.5247(4) 0.0296(10) Uani 1 1 d . . .
H44 H 1.0402 0.4321 0.5367 0.036 Uiso 1 1 calc R . .
C45 C 0.9280(4) 0.42242(12) 0.4252(4) 0.0252(9) Uani 1 1 d . . .
C50 C 0.6353(3) 0.43449(12) 0.0733(4) 0.0233(9) Uani 1 1 d . . .
C51 C 0.5247(4) 0.43339(12) 0.0846(4) 0.0272(10) Uani 1 1 d . . .
C52 C 0.4629(4) 0.44760(14) 0.0018(4) 0.0341(11) Uani 1 1 d . . .
H52 H 0.3886 0.4476 0.0069 0.041 Uiso 1 1 calc R . .
C53 C 0.5108(4) 0.46155(13) -0.0868(4) 0.0345(11) Uani 1 1 d . . .
H53 H 0.4686 0.4709 -0.1412 0.041 Uiso 1 1 calc R . .
C54 C 0.6204(4) 0.46186(14) -0.0956(4) 0.0350(11) Uani 1 1 d . . .
H54 H 0.6514 0.4712 -0.1564 0.042 Uiso 1 1 calc R . .
C55 C 0.6865(4) 0.44848(13) -0.0150(4) 0.0297(10) Uani 1 1 d . . .
C111 C 0.9503(4) 0.17532(14) 0.3369(4) 0.0324(11) Uani 1 1 d . . .
H111 H 0.8760 0.1700 0.3565 0.039 Uiso 1 1 calc R . .
C112 C 1.0001(6) 0.19955(18) 0.4213(5) 0.0597(18) Uani 1 1 d . . .
H11A H 0.9616 0.2224 0.4252 0.090 Uiso 1 1 calc R . .
H11B H 1.0736 0.2044 0.4041 0.090 Uiso 1 1 calc R . .
H11C H 0.9965 0.1872 0.4879 0.090 Uiso 1 1 calc R . .
C113 C 1.0114(8) 0.13908(18) 0.3310(5) 0.075(2) Uani 1 1 d . . .
H11D H 0.9800 0.1237 0.2777 0.112 Uiso 1 1 calc R . .
H11E H 1.0078 0.1268 0.3977 0.112 Uiso 1 1 calc R . .
H11F H 1.0849 0.1439 0.3138 0.112 Uiso 1 1 calc R . .
C151 C 0.7769(4) 0.19251(13) -0.0224(3) 0.0272(10) Uani 1 1 d . . .
H151 H 0.7416 0.1700 0.0025 0.033 Uiso 1 1 calc R . .
C152 C 0.8176(5) 0.1846(3) -0.1314(5) 0.079(3) Uani 1 1 d . . .
H15A H 0.8708 0.1655 -0.1282 0.118 Uiso 1 1 calc R . .
H15B H 0.8488 0.2066 -0.1602 0.118 Uiso 1 1 calc R . .
H15C H 0.7592 0.1768 -0.1753 0.118 Uiso 1 1 calc R . .
C153 C 0.6928(5) 0.22262(18) -0.0244(5) 0.0555(17) Uani 1 1 d . . .
H15D H 0.6680 0.2271 0.0458 0.083 Uiso 1 1 calc R . .
H15E H 0.6337 0.2150 -0.0678 0.083 Uiso 1 1 calc R . .
H15F H 0.7235 0.2448 -0.0525 0.083 Uiso 1 1 calc R . .
C211 C 0.6237(4) 0.14830(14) 0.4993(4) 0.0292(10) Uani 1 1 d . . .
H211 H 0.6825 0.1483 0.4484 0.035 Uiso 1 1 calc R . .
C212 C 0.6569(5) 0.17251(17) 0.5911(5) 0.0527(16) Uani 1 1 d . . .
H21A H 0.7196 0.1623 0.6240 0.079 Uiso 1 1 calc R . .
H21B H 0.5997 0.1736 0.6412 0.079 Uiso 1 1 calc R . .
H21C H 0.6724 0.1969 0.5661 0.079 Uiso 1 1 calc R . .
C213 C 0.6061(5) 0.10869(16) 0.5350(5) 0.0484(15) Uani 1 1 d . . .
H21D H 0.5852 0.0939 0.4758 0.073 Uiso 1 1 calc R . .
H21E H 0.5506 0.1081 0.5871 0.073 Uiso 1 1 calc R . .
H21F H 0.6713 0.0992 0.5646 0.073 Uiso 1 1 calc R . .
C251 C 0.4300(4) 0.19205(15) 0.1671(4) 0.0323(11) Uani 1 1 d . . .
H251 H 0.5028 0.1887 0.1401 0.039 Uiso 1 1 calc R . .
C252 C 0.3957(5) 0.23140(15) 0.1442(4) 0.0454(14) Uani 1 1 d . . .
H25A H 0.3955 0.2354 0.0696 0.068 Uiso 1 1 calc R . .
H25B H 0.4448 0.2482 0.1771 0.068 Uiso 1 1 calc R . .
H25C H 0.3249 0.2354 0.1713 0.068 Uiso 1 1 calc R . .
C253 C 0.3565(6) 0.16463(16) 0.1107(5) 0.0543(17) Uani 1 1 d . . .
H25D H 0.3557 0.1700 0.0367 0.081 Uiso 1 1 calc R . .
H25E H 0.2852 0.1667 0.1381 0.081 Uiso 1 1 calc R . .
H25F H 0.3825 0.1400 0.1218 0.081 Uiso 1 1 calc R . .
C411 C 0.6249(4) 0.42251(15) 0.4789(4) 0.0351(12) Uani 1 1 d . . .
H411 H 0.6086 0.4268 0.4044 0.042 Uiso 1 1 calc R . .
C412 C 0.5595(5) 0.4496(2) 0.5428(8) 0.081(3) Uani 1 1 d . . .
H41A H 0.5810 0.4743 0.5258 0.121 Uiso 1 1 calc R . .
H41B H 0.5712 0.4452 0.6164 0.121 Uiso 1 1 calc R . .
H41C H 0.4848 0.4465 0.5266 0.121 Uiso 1 1 calc R . .
C413 C 0.5920(5) 0.38342(19) 0.5045(7) 0.069(2) Uani 1 1 d . . .
H41D H 0.5160 0.3808 0.4948 0.103 Uiso 1 1 calc R . .
H41E H 0.6103 0.3780 0.5763 0.103 Uiso 1 1 calc R . .
H41F H 0.6287 0.3666 0.4588 0.103 Uiso 1 1 calc R . .
C451 C 1.0066(4) 0.41472(15) 0.3370(4) 0.0323(11) Uani 1 1 d . . .
H451 H 0.9653 0.4118 0.2718 0.039 Uiso 1 1 calc R . .
C452 C 1.0850(5) 0.4465(2) 0.3212(6) 0.0635(19) Uani 1 1 d . . .
H45A H 1.0458 0.4688 0.3086 0.095 Uiso 1 1 calc R . .
H45B H 1.1299 0.4413 0.2619 0.095 Uiso 1 1 calc R . .
H45C H 1.1285 0.4493 0.3830 0.095 Uiso 1 1 calc R . .
C453 C 1.0664(7) 0.3790(2) 0.3568(6) 0.078(2) Uani 1 1 d . . .
H45D H 1.1156 0.3746 0.3004 0.117 Uiso 1 1 calc R . .
H45E H 1.0162 0.3590 0.3608 0.117 Uiso 1 1 calc R . .
H45F H 1.1054 0.3808 0.4219 0.117 Uiso 1 1 calc R . .
C511 C 0.4712(4) 0.41680(15) 0.1801(4) 0.0357(12) Uani 1 1 d . . .
H511 H 0.5263 0.4131 0.2341 0.043 Uiso 1 1 calc R . .
C512 C 0.3854(5) 0.4418(2) 0.2259(6) 0.067(2) Uani 1 1 d . . .
H51A H 0.3539 0.4301 0.2861 0.101 Uiso 1 1 calc R . .
H51B H 0.3310 0.4463 0.1739 0.101 Uiso 1 1 calc R . .
H51C H 0.4172 0.4648 0.2468 0.101 Uiso 1 1 calc R . .
C513 C 0.4251(6) 0.3789(2) 0.1509(6) 0.068(2) Uani 1 1 d . . .
H51D H 0.3910 0.3682 0.2113 0.102 Uiso 1 1 calc R . .
H51E H 0.4820 0.3630 0.1278 0.102 Uiso 1 1 calc R . .
H51F H 0.3734 0.3817 0.0953 0.102 Uiso 1 1 calc R . .
C551 C 0.8066(4) 0.44854(19) -0.0269(4) 0.0459(15) Uani 1 1 d . . .
H551 H 0.8387 0.4413 0.0404 0.055 Uiso 1 1 calc R . .
C552 C 0.8399(6) 0.4204(2) -0.1101(6) 0.069(2) Uani 1 1 d . . .
H55A H 0.9165 0.4206 -0.1171 0.103 Uiso 1 1 calc R . .
H55B H 0.8074 0.4267 -0.1763 0.103 Uiso 1 1 calc R . .
H55C H 0.8168 0.3963 -0.0891 0.103 Uiso 1 1 calc R . .
C553 C 0.8475(6) 0.4874(2) -0.0551(8) 0.088(3) Uani 1 1 d . . .
H55D H 0.9240 0.4869 -0.0623 0.132 Uiso 1 1 calc R . .
H55E H 0.8283 0.5044 -0.0003 0.132 Uiso 1 1 calc R . .
H55F H 0.8155 0.4952 -0.1202 0.132 Uiso 1 1 calc R . .
N1 N 0.7680(3) 0.17227(9) 0.1974(3) 0.0190(7) Uani 1 1 d . . .
N2 N 0.6184(3) 0.16471(9) 0.2766(3) 0.0186(7) Uani 1 1 d . . .
N3 N 0.7754(3) 0.41300(9) 0.3084(3) 0.0205(7) Uani 1 1 d . . .
N4 N 0.6994(3) 0.41970(9) 0.1585(3) 0.0201(7) Uani 1 1 d . . .
Ni1 Ni 0.69641(5) 0.239369(15) 0.30279(5) 0.02339(15) Uani 1 1 d . . .
Ni2 Ni 0.71702(5) 0.488985(15) 0.26897(5) 0.02720(16) Uani 1 1 d . . .
H1 H 0.643(6) 0.231(2) 0.386(6) 0.08(2) Uiso 1 1 d . . .
H2 H 0.597(7) 0.482(2) 0.262(7) 0.11(3) Uiso 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 N1 1.373(5) . ?
C1 N2 1.366(5) . ?
C1 Ni1 1.849(4) . ?
C2 C3 1.333(6) . ?
C2 N1 1.387(5) . ?
C3 N2 1.396(5) . ?
C4 C5 1.398(7) . ?
C4 C8 1.407(7) . ?
C4 Ni1 2.156(5) . ?
C5 C6 1.406(7) . ?
C5 Ni1 2.102(5) . ?
C6 C7 1.402(7) . ?
C6 Ni1 2.068(4) . ?
C7 C8 1.398(7) . ?
C7 Ni1 2.160(5) . ?
C8 Ni1 2.165(4) . ?
C10 C11 1.401(6) . ?
C10 C15 1.391(6) . ?
C10 N1 1.442(5) . ?
C11 C12 1.395(6) . ?
C11 C111 1.525(7) . ?
C12 C13 1.373(7) . ?
C13 C14 1.374(7) . ?
C14 C15 1.392(6) . ?
C15 C151 1.521(6) . ?
C20 C21 1.393(6) . ?
C20 C25 1.396(6) . ?
C20 N2 1.438(5) . ?
C21 C22 1.394(6) . ?
C21 C211 1.520(6) . ?
C22 C23 1.378(7) . ?
C23 C24 1.384(7) . ?
C24 C25 1.397(6) . ?
C25 C251 1.513(6) . ?
C30 N3 1.362(5) . ?
C30 N4 1.366(5) . ?
C30 Ni2 1.838(4) . ?
C31 C32 1.333(6) . ?
C31 N4 1.387(5) . ?
C32 N3 1.391(6) . ?
C33 C34 1.407(9) . ?
C33 C37 1.411(9) . ?
C33 Ni2 2.125(6) . ?
C34 C35 1.410(9) . ?
C34 Ni2 2.121(5) . ?
C35 C36 1.406(8) . ?
C35 Ni2 2.070(5) . ?
C36 C37 1.386(8) . ?
C36 Ni2 2.148(5) . ?
C37 Ni2 2.146(5) . ?
C40 C41 1.409(6) . ?
C40 C45 1.384(6) . ?
C40 N3 1.444(5) . ?
C41 C42 1.389(7) . ?
C41 C411 1.513(7) . ?
C42 C43 1.380(7) . ?
C43 C44 1.379(7) . ?
C44 C45 1.392(6) . ?
C45 C451 1.519(7) . ?
C50 C51 1.388(6) . ?
C50 C55 1.390(7) . ?
C50 N4 1.447(5) . ?
C51 C52 1.401(7) . ?
C51 C511 1.512(7) . ?
C52 C53 1.374(7) . ?
C53 C54 1.373(7) . ?
C54 C55 1.400(7) . ?
C55 C551 1.506(7) . ?
C111 C112 1.518(7) . ?
C111 C113 1.521(8) . ?
C151 C152 1.505(7) . ?
C151 C153 1.514(7) . ?
C211 C212 1.517(7) . ?
C211 C213 1.523(7) . ?
C251 C252 1.518(7) . ?
C251 C253 1.530(8) . ?
C411 C412 1.517(8) . ?
C411 C413 1.512(8) . ?
C451 C452 1.523(8) . ?
C451 C453 1.514(8) . ?
C511 C512 1.520(8) . ?
C511 C513 1.536(8) . ?
C551 C552 1.528(9) . ?
C551 C553 1.542(10) . ?

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 C1 Ni1 129.3(3) . . ?
N2 C1 N1 102.8(3) . . ?
N2 C1 Ni1 127.8(3) . . ?
C3 C2 N1 107.1(4) . . ?
C2 C3 N2 106.7(4) . . ?
C5 C4 C8 108.4(4) . . ?
C5 C4 Ni1 68.7(3) . . ?
C8 C4 Ni1 71.3(3) . . ?
C4 C5 C6 107.5(4) . . ?
C4 C5 Ni1 73.0(3) . . ?
C6 C5 Ni1 69.0(3) . . ?
C5 C6 Ni1 71.6(3) . . ?
C7 C6 C5 108.3(4) . . ?
C7 C6 Ni1 74.3(3) . . ?
C6 C7 Ni1 67.1(3) . . ?
C8 C7 C6 107.8(4) . . ?
C8 C7 Ni1 71.3(3) . . ?
C4 C8 Ni1 70.7(3) . . ?
C7 C8 C4 107.8(4) . . ?
C7 C8 Ni1 71.0(3) . . ?
C11 C10 N1 117.6(4) . . ?
C15 C10 C11 123.3(4) . . ?
C15 C10 N1 119.1(4) . . ?
C10 C11 C111 121.7(4) . . ?
C12 C11 C10 116.6(4) . . ?
C12 C11 C111 121.6(4) . . ?
C13 C12 C11 121.1(5) . . ?
C12 C13 C14 120.8(4) . . ?
C13 C14 C15 120.9(4) . . ?
C10 C15 C14 117.1(4) . . ?
C10 C15 C151 121.6(4) . . ?
C14 C15 C151 121.4(4) . . ?
C21 C20 C25 123.3(4) . . ?
C21 C20 N2 118.5(4) . . ?
C25 C20 N2 118.2(4) . . ?
C20 C21 C22 117.4(4) . . ?
C20 C21 C211 122.4(4) . . ?
C22 C21 C211 120.2(4) . . ?
C23 C22 C21 121.2(4) . . ?
C22 C23 C24 119.9(4) . . ?
C23 C24 C25 121.6(4) . . ?
C20 C25 C24 116.7(4) . . ?
C20 C25 C251 123.1(4) . . ?
C24 C25 C251 120.2(4) . . ?
N3 C30 N4 103.3(3) . . ?
N3 C30 Ni2 128.8(3) . . ?
N4 C30 Ni2 127.9(3) . . ?
C32 C31 N4 106.9(4) . . ?
C31 C32 N3 106.8(4) . . ?
C34 C33 C37 108.5(6) . . ?
C34 C33 Ni2 70.5(3) . . ?
C37 C33 Ni2 71.5(3) . . ?
C33 C34 C35 106.7(6) . . ?
C33 C34 Ni2 70.8(3) . . ?
C35 C34 Ni2 68.4(3) . . ?
C34 C35 Ni2 72.3(3) . . ?
C36 C35 C34 108.4(5) . . ?
C36 C35 Ni2 73.5(3) . . ?
C35 C36 Ni2 67.6(3) . . ?
C37 C36 C35 108.2(6) . . ?
C37 C36 Ni2 71.1(3) . . ?
C33 C37 Ni2 69.9(3) . . ?
C36 C37 C33 107.9(5) . . ?
C36 C37 Ni2 71.2(3) . . ?
C41 C40 N3 117.8(4) . . ?
C45 C40 C41 123.4(4) . . ?
C45 C40 N3 118.8(4) . . ?
C40 C41 C411 122.3(4) . . ?
C42 C41 C40 116.4(4) . . ?
C42 C41 C411 121.4(4) . . ?
C43 C42 C41 121.5(5) . . ?
C44 C43 C42 120.3(5) . . ?
C43 C44 C45 120.8(4) . . ?
C40 C45 C44 117.5(4) . . ?
C40 C45 C451 123.0(4) . . ?
C44 C45 C451 119.5(4) . . ?
C51 C50 C55 123.7(4) . . ?
C51 C50 N4 117.3(4) . . ?
C55 C50 N4 119.0(4) . . ?
C50 C51 C52 117.1(4) . . ?
C50 C51 C511 122.5(4) . . ?
C52 C51 C511 120.4(4) . . ?
C53 C52 C51 120.8(5) . . ?
C54 C53 C52 120.4(5) . . ?
C53 C54 C55 121.5(5) . . ?
C50 C55 C54 116.5(5) . . ?
C50 C55 C551 122.9(4) . . ?
C54 C55 C551 120.6(4) . . ?
C112 C111 C11 113.0(4) . . ?
C112 C111 C113 109.3(5) . . ?
C113 C111 C11 108.8(4) . . ?
C152 C151 C15 111.9(4) . . ?
C152 C151 C153 110.9(5) . . ?
C153 C151 C15 112.5(4) . . ?
C21 C211 C213 110.7(4) . . ?
C212 C211 C21 111.9(4) . . ?
C212 C211 C213 110.8(5) . . ?
C25 C251 C252 112.0(4) . . ?
C25 C251 C253 109.9(4) . . ?
C252 C251 C253 110.6(4) . . ?
C41 C411 C412 113.3(5) . . ?
C413 C411 C41 110.1(4) . . ?
C413 C411 C412 110.2(5) . . ?
C45 C451 C452 112.0(4) . . ?
C453 C451 C45 110.7(5) . . ?
C453 C451 C452 110.6(5) . . ?
C51 C511 C512 112.6(5) . . ?
C51 C511 C513 109.2(5) . . ?
C512 C511 C513 111.3(5) . . ?
C55 C551 C552 110.0(5) . . ?
C55 C551 C553 110.8(5) . . ?
C552 C551 C553 111.0(6) . . ?
C1 N1 C2 111.7(3) . . ?
C1 N1 C10 123.2(3) . . ?
C2 N1 C10 125.1(3) . . ?
C1 N2 C3 111.7(3) . . ?
C1 N2 C20 124.9(3) . . ?
C3 N2 C20 123.4(3) . . ?
C30 N3 C32 111.5(4) . . ?
C30 N3 C40 123.3(3) . . ?
C32 N3 C40 125.2(4) . . ?
C30 N4 C31 111.4(4) . . ?
C30 N4 C50 124.7(4) . . ?
C31 N4 C50 123.2(4) . . ?
C1 Ni1 C4 122.82(18) . . ?
C1 Ni1 C5 151.03(19) . . ?
C1 Ni1 C6 169.52(19) . . ?
C1 Ni1 C7 135.22(18) . . ?
C1 Ni1 C8 115.92(17) . . ?
C4 Ni1 C7 63.36(18) . . ?
C4 Ni1 C8 38.00(18) . . ?
C5 Ni1 C4 38.30(18) . . ?
C5 Ni1 C7 64.55(19) . . ?
C5 Ni1 C8 64.41(17) . . ?
C6 Ni1 C4 64.67(19) . . ?
C6 Ni1 C5 39.4(2) . . ?
C6 Ni1 C7 38.64(19) . . ?
C6 Ni1 C8 64.59(18) . . ?
C7 Ni1 C8 37.73(18) . . ?
C30 Ni2 C33 116.4(2) . . ?
C30 Ni2 C34 142.9(2) . . ?
C30 Ni2 C35 177.8(2) . . ?
C30 Ni2 C36 139.9(2) . . ?
C30 Ni2 C37 115.25(19) . . ?
C33 Ni2 C36 63.9(2) . . ?
C33 Ni2 C37 38.6(2) . . ?
C34 Ni2 C33 38.7(2) . . ?
C34 Ni2 C36 64.7(3) . . ?
C34 Ni2 C37 64.8(2) . . ?
C35 Ni2 C33 65.2(2) . . ?
C35 Ni2 C34 39.3(2) . . ?
C35 Ni2 C36 38.9(2) . . ?
C35 Ni2 C37 64.9(2) . . ?
C37 Ni2 C36 37.7(2) . . ?

_database_code_depnum_ccdc_archive 'CCDC 995939'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2
_audit_creation_date             2014-03-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.02.28 svn.r2899 for OlexSys, GUI svn.r4781)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26 H29 N2 Ni'
_chemical_formula_sum            'C26 H29 N2 Ni'
_chemical_formula_weight         428.22
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C26 H41 N2 Ni'
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   22.89090(10)
_cell_length_b                   11.10740(10)
_cell_length_c                   9.03710(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2297.76(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    31289
_cell_measurement_temperature    123.1(4)
_cell_measurement_theta_max      66.9240
_cell_measurement_theta_min      5.2430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.299
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies, Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) (compiled Jan 14 2014,18:38:05) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0112
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            49162
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.034
_diffrn_reflns_theta_min         3.862
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.1(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1773
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1169996000
_diffrn_orient_matrix_UB_12      0.0926894000
_diffrn_orient_matrix_UB_13      0.0192892000
_diffrn_orient_matrix_UB_21      0.0591175000
_diffrn_orient_matrix_UB_22      0.0897542000
_diffrn_orient_matrix_UB_23      -0.0456906000
_diffrn_orient_matrix_UB_31      -0.1088984000
_diffrn_orient_matrix_UB_32      -0.0509322000
_diffrn_orient_matrix_UB_33      -0.0455121000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2072
_reflns_number_total             2165
_reflns_odcompleteness_completeness 99.92
_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 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) (compiled Jan 14 2014,18:38:05)'
_computing_data_collection       
'CrysAlisPro, Agilent Technologies, Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) (compiled Jan 14 2014,18:38:05)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) (compiled Jan 14 2014,18:38:05)'
_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    'SIR97 (Burla et al., 2007)'
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2165
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0298
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0401P)²+1.0664P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0798
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed U12: C1(0) C2(0) C3(0) C6(0) C7(0) C10(0) C12(0) C13(0) C16(0) C18(0)
 N1(0) N2(0) Ni1(0)
 Fixed U23: C1(0) C2(0) C3(0) C6(0) C7(0) C10(0) C12(0) C13(0) C16(0) C18(0)
 N1(0) N2(0) Ni1(0)
 Fixed Uiso: H2(0.028) H3(0.029) H4(0.038) H5(0.033) H6(0.03) H9(0.031)
 H11A(0.05) H11B(0.05) H11C(0.05) H15(0.026) H17A(0.045) H17B(0.045) H17C(0.045)
 Fixed X: H2(0.3765) H3(0.2763) H4(0.4627) H5(0.3591) H6(0.2957) H9(0.5741)
 H11A(0.435) H11B(0.4877) H11C(0.4379) H15(0.1751) H17A(0.307) H17B(0.2455)
 H17C(0.2662)
 Fixed Y: C1(0.25) C2(0.25) H2(0.25) C3(0.25) H3(0.25) H4(0.1366) H5(0.4325)
 C6(0.25) H6(0.25) C7(0.25) H9(0.43) C10(0.25) H11A(0.4757) H11B(0.5421)
 H11C(0.4867) C12(0.25) C13(0.25) H15(0.0698) C16(0.25) H17A(0.0187) H17B(-
 0.0428) H17C(0.0175) C18(0.25) N1(0.25) N2(0.25) Ni1(0.25) H18B(0.25)
 H12A(0.25)
 Fixed Z: H2(0.872) H3(0.777) H4(0.1096) H5(0.1336) H6(0.1551) H9(0.7046)
 H11A(0.5838) H11B(0.6588) H11C(0.7566) H15(0.3061) H17A(0.4436) H17B(0.435)
 H17C(0.5828)
;
_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
C1 C 0.37127(8) 0.2500 0.5207(2) 0.0175(4) Uani 1 2 d S T P . .
C2 C 0.36524(9) 0.2500 0.7731(2) 0.0236(4) Uani 1 2 d S T P . .
H2 H 0.3765 0.2500 0.8720 0.028 Uiso 1 2 calc R U P . .
C3 C 0.31039(8) 0.2500 0.7211(2) 0.0238(4) Uani 1 2 d S T P . .
H3 H 0.2763 0.2500 0.7770 0.029 Uiso 1 2 calc R U P . .
C4 C 0.42999(6) 0.18593(15) 0.11759(15) 0.0315(3) Uani 1 1 d . . . . .
H4 H 0.4627 0.1366 0.1096 0.038 Uiso 1 1 calc R U . . .
C5 C 0.37173(7) 0.35293(13) 0.13180(15) 0.0275(3) Uani 1 1 d . . . . .
H5 H 0.3591 0.4325 0.1336 0.033 Uiso 1 1 calc R U . . .
C6 C 0.33601(9) 0.2500 0.1427(2) 0.0248(4) Uani 1 2 d S T P . .
H6 H 0.2957 0.2500 0.1551 0.030 Uiso 1 2 calc R U P . .
C7 C 0.46467(8) 0.2500 0.66424(19) 0.0182(4) Uani 1 2 d S T P . .
C8 C 0.49348(6) 0.35971(12) 0.67573(14) 0.0224(3) Uani 1 1 d . . . . .
C9 C 0.55382(6) 0.35763(13) 0.69796(16) 0.0259(3) Uani 1 1 d . . . . .
H9 H 0.5741 0.4300 0.7046 0.031 Uiso 1 1 calc R U . . .
C10 C 0.58418(9) 0.2500 0.7103(2) 0.0252(4) Uani 1 2 d S T P . .
C11 C 0.46054(7) 0.47662(14) 0.66805(19) 0.0336(4) Uani 1 1 d . . . . .
H11A H 0.4350 0.4757 0.5838 0.050 Uiso 1 1 calc R U . . .
H11B H 0.4877 0.5421 0.6588 0.050 Uiso 1 1 calc R U . . .
H11C H 0.4379 0.4867 0.7566 0.050 Uiso 1 1 calc R U . . .
C12 C 0.64940(9) 0.2500 0.7370(3) 0.0369(6) Uani 1 2 d DS T P . .
C13 C 0.26418(7) 0.2500 0.47191(19) 0.0172(4) Uani 1 2 d S T P . .
C14 C 0.24064(5) 0.14017(11) 0.42831(14) 0.0193(3) Uani 1 1 d . . . . .
C15 C 0.19176(6) 0.14224(12) 0.33601(14) 0.0214(3) Uani 1 1 d . . . . .
H15 H 0.1751 0.0698 0.3061 0.026 Uiso 1 1 calc R U . . .
C16 C 0.16731(8) 0.2500 0.2876(2) 0.0222(4) Uani 1 2 d S T P . .
C17 C 0.26723(6) 0.02275(13) 0.47683(17) 0.0298(3) Uani 1 1 d . . . . .
H17A H 0.3070 0.0187 0.4436 0.045 Uiso 1 1 calc R U . . .
H17B H 0.2455 -0.0428 0.4350 0.045 Uiso 1 1 calc R U . . .
H17C H 0.2662 0.0175 0.5828 0.045 Uiso 1 1 calc R U . . .
C18 C 0.11544(11) 0.2500 0.1846(3) 0.0335(5) Uani 1 2 d S T P . .
N1 N 0.40185(6) 0.2500 0.65116(17) 0.0183(3) Uani 1 2 d S T P . .
N2 N 0.31437(6) 0.2500 0.56773(16) 0.0179(3) Uani 1 2 d S T P . .
Ni1 Ni 0.39915(2) 0.2500 0.32554(3) 0.02147(13) Uani 1 2 d S T P . .
H18A H 0.1154(8) 0.1775(18) 0.124(2) 0.045(5) Uiso 1 1 d . . . . .
H18B H 0.0812(14) 0.2500 0.241(4) 0.052(8) Uiso 1 2 d S . P . .
H12B H 0.6629(12) 0.1776(19) 0.786(2) 0.096(9) Uiso 1 1 d D . . . .
H12A H 0.6690(17) 0.2500 0.639(2) 0.096(13) Uiso 1 2 d DS . P . .


_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
C1 N1 1.371(2) . ?
C1 N2 1.370(2) . ?
C1 Ni1 1.8760(18) . ?
C2 C3 1.341(3) . ?
C2 N1 1.385(2) . ?
C3 N2 1.389(2) . ?
C4 C4 1.423(3) 8_565 ?
C4 C5 1.408(2) 8_565 ?
C4 Ni1 2.1299(14) . ?
C5 C4 1.408(2) 8_565 ?
C5 C6 1.4092(19) . ?
C5 Ni1 2.1833(14) . ?
C6 C5 1.4092(19) 8_565 ?
C6 Ni1 2.1952(19) . ?
C7 C8 1.3895(16) . ?
C7 C8 1.3895(16) 8_565 ?
C7 N1 1.443(2) . ?
C8 C9 1.3960(19) . ?
C8 C11 1.5033(19) . ?
C9 C10 1.3872(17) . ?
C10 C9 1.3872(17) 8_565 ?
C10 C12 1.512(3) . ?
C13 C14 1.3906(15) . ?
C13 C14 1.3906(15) 8_565 ?
C13 N2 1.439(2) . ?
C14 C15 1.3959(18) . ?
C14 C17 1.5046(18) . ?
C15 C16 1.3918(16) . ?
C16 C15 1.3918(17) 8_565 ?
C16 C18 1.509(3) . ?
Ni1 C4 2.1299(14) 8_565 ?
Ni1 C5 2.1833(14) 8_565 ?

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 C1 Ni1 129.41(13) . . ?
N2 C1 N1 102.64(15) . . ?
N2 C1 Ni1 127.95(13) . . ?
C3 C2 N1 106.71(16) . . ?
C2 C3 N2 106.76(16) . . ?
C4 C4 Ni1 70.48(5) 8_565 . ?
C5 C4 C4 107.86(9) 8_565 8_565 ?
C5 C4 Ni1 73.02(8) 8_565 . ?
C4 C5 C6 107.90(13) 8_565 . ?
C4 C5 Ni1 68.91(8) 8_565 . ?
C6 C5 Ni1 71.69(9) . . ?
C5 C6 C5 108.46(17) . 8_565 ?
C5 C6 Ni1 70.77(9) 8_565 . ?
C5 C6 Ni1 70.77(9) . . ?
C8 C7 C8 122.56(17) 8_565 . ?
C8 C7 N1 118.63(8) . . ?
C8 C7 N1 118.63(8) 8_565 . ?
C7 C8 C9 117.77(13) . . ?
C7 C8 C11 121.06(12) . . ?
C9 C8 C11 121.16(12) . . ?
C10 C9 C8 121.43(13) . . ?
C9 C10 C9 119.03(17) 8_565 . ?
C9 C10 C12 120.48(9) . . ?
C9 C10 C12 120.48(9) 8_565 . ?
C14 C13 C14 122.64(16) 8_565 . ?
C14 C13 N2 118.68(8) 8_565 . ?
C14 C13 N2 118.68(8) . . ?
C13 C14 C15 117.74(12) . . ?
C13 C14 C17 121.41(12) . . ?
C15 C14 C17 120.84(12) . . ?
C16 C15 C14 121.62(13) . . ?
C15 C16 C15 118.64(17) 8_565 . ?
C15 C16 C18 120.68(9) . . ?
C15 C16 C18 120.68(9) 8_565 . ?
C1 N1 C2 112.06(15) . . ?
C1 N1 C7 125.40(15) . . ?
C2 N1 C7 122.54(15) . . ?
C1 N2 C3 111.82(15) . . ?
C1 N2 C13 124.94(15) . . ?
C3 N2 C13 123.24(15) . . ?
C1 Ni1 C4 160.47(5) . 8_565 ?
C1 Ni1 C4 160.47(5) . . ?
C1 Ni1 C5 131.02(6) . . ?
C1 Ni1 C5 131.02(6) . 8_565 ?
C1 Ni1 C6 118.93(7) . . ?
C4 Ni1 C4 39.04(9) . 8_565 ?
C4 Ni1 C5 38.07(6) 8_565 . ?
C4 Ni1 C5 64.07(6) . . ?
C4 Ni1 C5 64.07(6) 8_565 8_565 ?
C4 Ni1 C5 38.07(6) . 8_565 ?
C4 Ni1 C6 63.52(6) 8_565 . ?
C4 Ni1 C6 63.52(6) . . ?
C5 Ni1 C5 63.16(8) 8_565 . ?
C5 Ni1 C6 37.55(5) . . ?
C5 Ni1 C6 37.55(5) 8_565 . ?

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_database_code_depnum_ccdc_archive 'CCDC 995940'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3
_audit_creation_date             2014-03-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.02.28 svn.r2899 for OlexSys, GUI svn.r4781)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C37 H51 N2 Ni'
_chemical_formula_sum            'C37 H51 N2 Ni'
_chemical_formula_weight         582.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C37 H51 N2 Ni'
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                   9.23970(10)
_cell_length_b                   18.6957(2)
_cell_length_c                   21.5074(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.7790(10)
_cell_angle_gamma                90
_cell_volume                     3707.17(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11315
_cell_measurement_temperature    123.1(2)
_cell_measurement_theta_max      66.9840
_cell_measurement_theta_min      4.7340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.913
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.31 
(release 14-01-2014 CrysAlis171 .NET) (compiled Jan 14 2014,18:38:05) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.044
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19260
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.006
_diffrn_reflns_theta_min         4.120
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.1(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1773
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1557828000
_diffrn_orient_matrix_UB_12      0.0256590000
_diffrn_orient_matrix_UB_13      0.0087068000
_diffrn_orient_matrix_UB_21      -0.0600185000
_diffrn_orient_matrix_UB_22      -0.0706028000
_diffrn_orient_matrix_UB_23      -0.0282376000
_diffrn_orient_matrix_UB_31      0.0069263000
_diffrn_orient_matrix_UB_32      -0.0339176000
_diffrn_orient_matrix_UB_33      0.0654056000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5815
_reflns_number_total             6556
_reflns_odcompleteness_completeness 99.05
_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 1.171.37.31 
(release 14-01-2014 CrysAlis171 .NET) 
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.31 
(release 14-01-2014 CrysAlis171 .NET) (compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.31 
(release 14-01-2014 CrysAlis171 .NET) (compiled Jan 14 2014,18:38:05)
;
_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    'SIR97 (Burla et al., 2007)'
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         6556
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0652P)²+0.9398P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1121
_refine_special_details          
;
 A disordered iso-propyl moiety was refined over split positions.
 A badly disordered toluene solvate molecule could not be refined successfully.
 The electron density was removed with SQUEEZE implemented in PLATON 
 (78 electrons in a total solvent accessible void of 506.5 Ang^3).
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.013 0.000 0.000 251 39 ' '
2 -0.053 0.500 0.500 251 39 ' '
_platon_squeeze_details          
;
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C23-C25 \\sim C23-C24 \\sim C23A-C24A \\sim C23A-C25A
 with sigma of 0.02
3. Others
 Fixed Sof: C23(0.67) H23(0.67) C24(0.67) H24A(0.67) H24B(0.67) H24C(0.67)
 C25(0.67) H25A(0.67) H25B(0.67) H25C(0.67) C23A(0.33) H23A(0.33) C24A(0.33)
 H24D(0.33) H24E(0.33) H24F(0.33) C25A(0.33) H25D(0.33) H25E(0.33) H25F(0.33)
4.a Ternary CH refined with riding coordinates:
 C23(H23), C23A(H23A)
4.b Ternary CH refined with riding coordinates and stretchable bonds:
 C20(H20), C32(H32), C35(H35)
4.c Me refined with riding coordinates:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C24A(H24D,H24E,H24F), C25A(H25D,
 H25E,H25F)
4.d Aromatic/amide H refined with riding coordinates and stretchable bonds:
 C2(H2), C3(H3), C16(H16), C17(H17), C18(H18), C28(H28), C29(H29), C30(H30)
4.e Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C13(H13A,H13B,H13C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C33(H33A,
 H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_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
C1 C 0.38449(11) 0.17228(6) 0.65430(5) 0.0188(2) Uani 1 1 d . . . . .
C2 C 0.63320(11) 0.17411(6) 0.66421(5) 0.0261(3) Uani 1 1 d . . . . .
H2 H 0.7305(15) 0.18084(12) 0.6820(3) 0.031 Uiso 1 1 calc GR . . . .
C3 C 0.59371(11) 0.15172(7) 0.60635(5) 0.0281(3) Uani 1 1 d . . . . .
H3 H 0.6516(10) 0.1404(2) 0.5776(5) 0.034 Uiso 1 1 calc GR . . . .
C4 C 0.00964(11) 0.17031(7) 0.72951(5) 0.0247(2) Uani 1 1 d . . . . .
C5 C 0.02354(11) 0.24565(6) 0.72017(5) 0.0250(2) Uani 1 1 d . . . . .
C6 C 0.00897(11) 0.25971(6) 0.65517(5) 0.0253(2) Uani 1 1 d . . . . .
C7 C -0.00930(11) 0.19269(6) 0.62397(5) 0.0247(3) Uani 1 1 d . . . . .
C8 C -0.01151(11) 0.13734(6) 0.66993(5) 0.0241(2) Uani 1 1 d . . . . .
C9 C 0.00626(14) 0.13441(8) 0.79189(6) 0.0388(3) Uani 1 1 d . . . . .
H9A H -0.0845 0.1444 0.8094 0.058 Uiso 1 1 calc GR . . . .
H9B H 0.0844 0.1522 0.8192 0.058 Uiso 1 1 calc GR . . . .
H9C H 0.0167 0.0837 0.7869 0.058 Uiso 1 1 calc GR . . . .
C10 C 0.04215(14) 0.29974(7) 0.77196(6) 0.0367(3) Uani 1 1 d . . . . .
H10A H 0.0559 0.3464 0.7546 0.055 Uiso 1 1 calc GR . . . .
H10B H 0.1253 0.2874 0.7990 0.055 Uiso 1 1 calc GR . . . .
H10C H -0.0428 0.3000 0.7954 0.055 Uiso 1 1 calc GR . . . .
C11 C 0.00053(15) 0.33178(8) 0.62453(7) 0.0399(3) Uani 1 1 d . . . . .
H11A H -0.0993 0.3445 0.6154 0.060 Uiso 1 1 calc GR . . . .
H11B H 0.0495 0.3302 0.5865 0.060 Uiso 1 1 calc GR . . . .
H11C H 0.0460 0.3668 0.6520 0.060 Uiso 1 1 calc GR . . . .
C12 C -0.03250(13) 0.18344(8) 0.55473(5) 0.0354(3) Uani 1 1 d . . . . .
H12A H -0.1279 0.1998 0.5412 0.053 Uiso 1 1 calc GR . . . .
H12B H -0.0230 0.1338 0.5443 0.053 Uiso 1 1 calc GR . . . .
H12C H 0.0385 0.2108 0.5344 0.053 Uiso 1 1 calc GR . . . .
C13 C -0.04220(13) 0.05975(7) 0.65767(7) 0.0378(3) Uani 1 1 d . . . . .
H13A H 0.0108 0.0313 0.6885 0.057 Uiso 1 1 calc GR . . . .
H13B H -0.0129 0.0473 0.6171 0.057 Uiso 1 1 calc GR . . . .
H13C H -0.1442 0.0510 0.6596 0.057 Uiso 1 1 calc GR . . . .
C14 C 0.49369(11) 0.20966(6) 0.75601(5) 0.0213(2) Uani 1 1 d . . . . .
C15 C 0.48994(12) 0.28273(7) 0.76699(5) 0.0277(3) Uani 1 1 d . . . . .
C16 C 0.46958(15) 0.30462(8) 0.82779(6) 0.0425(3) Uani 1 1 d . . . . .
H16 H 0.46691(16) 0.3557(10) 0.83739(19) 0.051 Uiso 1 1 calc GR . . . .
C17 C 0.45327(16) 0.25579(10) 0.87426(6) 0.0506(4) Uani 1 1 d . . . . .
H17 H 0.4364(4) 0.2720(3) 0.9154(8) 0.061 Uiso 1 1 calc GR . . . .
C18 C 0.46090(16) 0.18401(10) 0.86239(6) 0.0475(4) Uani 1 1 d . . . . .
H18 H 0.4524(2) 0.1549(7) 0.8916(6) 0.057 Uiso 1 1 calc GR . . . .
C19 C 0.48252(13) 0.15822(7) 0.80272(6) 0.0325(3) Uani 1 1 d . . . . .
C20 C 0.50950(14) 0.33715(7) 0.71588(7) 0.0366(3) Uani 1 1 d . . . . .
H20 H 0.51068(14) 0.3121(4) 0.6777(7) 0.044 Uiso 1 1 calc GR . . . .
C21 C 0.38447(19) 0.39037(10) 0.71024(11) 0.0690(5) Uani 1 1 d . . . . .
H21A H 0.2950 0.3651 0.7014 0.103 Uiso 1 1 calc GR . . . .
H21B H 0.3995 0.4234 0.6771 0.103 Uiso 1 1 calc GR . . . .
H21C H 0.3801 0.4161 0.7487 0.103 Uiso 1 1 calc GR . . . .
C22 C 0.65357(18) 0.37575(12) 0.72655(10) 0.0712(6) Uani 1 1 d . . . . .
H22A H 0.6551 0.4017 0.7651 0.107 Uiso 1 1 calc GR . . . .
H22B H 0.6656 0.4085 0.6929 0.107 Uiso 1 1 calc GR . . . .
H22C H 0.7311 0.3415 0.7283 0.107 Uiso 1 1 calc GR . . . .
C26 C 0.36008(11) 0.12979(6) 0.54450(5) 0.0213(2) Uani 1 1 d . . . . .
C27 C 0.34897(12) 0.17930(6) 0.49582(5) 0.0252(3) Uani 1 1 d . . . . .
C28 C 0.27145(12) 0.15874(7) 0.44068(5) 0.0282(3) Uani 1 1 d . . . . .
H28 H 0.26264(18) 0.1914(5) 0.4059(5) 0.034 Uiso 1 1 calc GR . . . .
C29 C 0.20735(13) 0.09199(7) 0.43564(5) 0.0298(3) Uani 1 1 d . . . . .
H29 H 0.1516(8) 0.0782(2) 0.3961(6) 0.036 Uiso 1 1 calc GR . . . .
C30 C 0.21946(12) 0.04408(6) 0.48473(5) 0.0275(3) Uani 1 1 d . . . . .
H30 H 0.1697(7) -0.0055(7) 0.47999(8) 0.033 Uiso 1 1 calc GR . . . .
C31 C 0.29735(11) 0.06126(6) 0.54048(5) 0.0223(2) Uani 1 1 d . . . . .
C32 C 0.41747(14) 0.25321(7) 0.50104(6) 0.0332(3) Uani 1 1 d . . . . .
H32 H 0.4551(6) 0.25942(12) 0.5417(7) 0.040 Uiso 1 1 calc GR . . . .
C33 C 0.3071(2) 0.31222(9) 0.48618(15) 0.0881(8) Uani 1 1 d . . . . .
H33A H 0.2657 0.3063 0.4444 0.132 Uiso 1 1 calc GR . . . .
H33B H 0.3543 0.3579 0.4900 0.132 Uiso 1 1 calc GR . . . .
H33C H 0.2319 0.3097 0.5148 0.132 Uiso 1 1 calc GR . . . .
C34 C 0.54148(19) 0.25998(10) 0.45808(8) 0.0582(4) Uani 1 1 d . . . . .
H34A H 0.6123 0.2235 0.4681 0.087 Uiso 1 1 calc GR . . . .
H34B H 0.5859 0.3062 0.4635 0.087 Uiso 1 1 calc GR . . . .
H34C H 0.5044 0.2546 0.4156 0.087 Uiso 1 1 calc GR . . . .
C35 C 0.31486(12) 0.00784(6) 0.59391(5) 0.0267(3) Uani 1 1 d . . . . .
H35 H 0.2888(4) 0.0324(3) 0.6326(5) 0.032 Uiso 1 1 calc GR . . . .
C36 C 0.47110(14) -0.01888(8) 0.60418(6) 0.0380(3) Uani 1 1 d . . . . .
H36A H 0.4993 -0.0421 0.5671 0.057 Uiso 1 1 calc GR . . . .
H36B H 0.4776 -0.0522 0.6382 0.057 Uiso 1 1 calc GR . . . .
H36C H 0.5344 0.0209 0.6137 0.057 Uiso 1 1 calc GR . . . .
C37 C 0.21833(14) -0.05804(7) 0.58484(7) 0.0378(3) Uani 1 1 d . . . . .
H37A H 0.1194 -0.0433 0.5767 0.057 Uiso 1 1 calc GR . . . .
H37B H 0.2264 -0.0868 0.6219 0.057 Uiso 1 1 calc GR . . . .
H37C H 0.2484 -0.0855 0.5502 0.057 Uiso 1 1 calc GR . . . .
N1 N 0.50545(9) 0.18560(5) 0.69320(4) 0.0205(2) Uani 1 1 d . . . . .
N2 N 0.44255(9) 0.14993(5) 0.60093(4) 0.0215(2) Uani 1 1 d . . . . .
Ni1 Ni 0.19583(2) 0.19037(2) 0.67821(2) 0.02139(5) Uani 1 1 d . . . . .
C23 C 0.5053(2) 0.07874(11) 0.79132(11) 0.0372(5) Uani 0.67 1 d . . P A 1
H23 H 0.5483 0.0742 0.7511 0.045 Uiso 0.67 1 calc R . P A 1
C24 C 0.3580(2) 0.04021(12) 0.78548(12) 0.0464(6) Uani 0.67 1 d . . P A 1
H24A H 0.3731 -0.0099 0.7784 0.070 Uiso 0.67 1 calc R . P A 1
H24B H 0.2995 0.0599 0.7511 0.070 Uiso 0.67 1 calc R . P A 1
H24C H 0.3096 0.0465 0.8232 0.070 Uiso 0.67 1 calc R . P A 1
C25 C 0.6086(3) 0.04328(15) 0.83979(16) 0.0725(8) Uani 0.67 1 d . . P A 1
H25A H 0.6178 -0.0065 0.8300 0.109 Uiso 0.67 1 calc R . P A 1
H25B H 0.5713 0.0482 0.8802 0.109 Uiso 0.67 1 calc R . P A 1
H25C H 0.7020 0.0658 0.8398 0.109 Uiso 0.67 1 calc R . P A 1
C23A C 0.4707(4) 0.0788(3) 0.7845(2) 0.0483(13) Uani 0.33 1 d . . P A 2
H23A H 0.4338 0.0741 0.7409 0.058 Uiso 0.33 1 calc R . P A 2
C24A C 0.3767(6) 0.0350(3) 0.8270(4) 0.086(2) Uani 0.33 1 d . . P A 2
H24D H 0.2773 0.0497 0.8205 0.129 Uiso 0.33 1 calc R . P A 2
H24E H 0.4095 0.0428 0.8698 0.129 Uiso 0.33 1 calc R . P A 2
H24F H 0.3847 -0.0149 0.8173 0.129 Uiso 0.33 1 calc R . P A 2
C25A C 0.6257(5) 0.0500(3) 0.7929(3) 0.0624(15) Uani 0.33 1 d . . P A 2
H25D H 0.6855 0.0740 0.7646 0.094 Uiso 0.33 1 calc R . P A 2
H25E H 0.6255 -0.0004 0.7845 0.094 Uiso 0.33 1 calc R . P A 2
H25F H 0.6635 0.0583 0.8349 0.094 Uiso 0.33 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.3741(13) . ?
C1 N2 1.3642(13) . ?
C1 Ni1 1.8803(10) . ?
C2 C3 1.3404(16) . ?
C2 N1 1.3875(14) . ?
C3 N2 1.3943(13) . ?
C4 C5 1.4298(17) . ?
C4 C8 1.4239(15) . ?
C4 C9 1.5022(17) . ?
C4 Ni1 2.1373(11) . ?
C5 C6 1.4201(15) . ?
C5 C10 1.5059(17) . ?
C5 Ni1 2.1463(11) . ?
C6 C7 1.4260(16) . ?
C6 C11 1.4996(18) . ?
C6 Ni1 2.1895(11) . ?
C7 C8 1.4321(16) . ?
C7 C12 1.5005(16) . ?
C7 Ni1 2.1595(10) . ?
C8 C13 1.4981(18) . ?
C8 Ni1 2.1540(10) . ?
C14 C15 1.3872(17) . ?
C14 C19 1.3995(17) . ?
C14 N1 1.4346(13) . ?
C15 C16 1.3948(18) . ?
C15 C20 1.5172(18) . ?
C16 C17 1.369(2) . ?
C17 C18 1.369(3) . ?
C18 C19 1.3978(19) . ?
C19 C23 1.523(3) . ?
C19 C23A 1.538(5) . ?
C20 C21 1.523(2) . ?
C20 C22 1.518(2) . ?
C26 C27 1.3960(16) . ?
C26 C31 1.4065(15) . ?
C26 N2 1.4400(13) . ?
C27 C28 1.3984(16) . ?
C27 C32 1.5209(17) . ?
C28 C29 1.3826(18) . ?
C29 C30 1.3835(17) . ?
C30 C31 1.3946(15) . ?
C31 C35 1.5231(16) . ?
C32 C33 1.522(2) . ?
C32 C34 1.524(2) . ?
C35 C36 1.5298(17) . ?
C35 C37 1.5255(17) . ?
C23 C24 1.537(3) . ?
C23 C25 1.519(3) . ?
C23A C24A 1.539(7) . ?
C23A C25A 1.530(6) . ?

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 C1 Ni1 122.17(7) . . ?
N2 C1 N1 102.63(8) . . ?
N2 C1 Ni1 135.09(7) . . ?
C3 C2 N1 106.14(9) . . ?
C2 C3 N2 107.16(9) . . ?
C5 C4 C9 124.97(11) . . ?
C5 C4 Ni1 70.84(6) . . ?
C8 C4 C5 107.95(10) . . ?
C8 C4 C9 126.91(11) . . ?
C8 C4 Ni1 71.26(6) . . ?
C9 C4 Ni1 127.18(8) . . ?
C4 C5 C10 124.36(10) . . ?
C4 C5 Ni1 70.16(6) . . ?
C6 C5 C4 108.49(10) . . ?
C6 C5 C10 127.06(11) . . ?
C6 C5 Ni1 72.54(6) . . ?
C10 C5 Ni1 125.64(8) . . ?
C5 C6 C7 107.53(10) . . ?
C5 C6 C11 126.70(11) . . ?
C5 C6 Ni1 69.24(6) . . ?
C7 C6 C11 125.56(11) . . ?
C7 C6 Ni1 69.72(6) . . ?
C11 C6 Ni1 130.45(8) . . ?
C6 C7 C8 108.47(9) . . ?
C6 C7 C12 124.96(11) . . ?
C6 C7 Ni1 72.00(6) . . ?
C8 C7 C12 126.45(11) . . ?
C8 C7 Ni1 70.40(6) . . ?
C12 C7 Ni1 126.63(8) . . ?
C4 C8 C7 107.52(10) . . ?
C4 C8 C13 126.21(11) . . ?
C4 C8 Ni1 69.99(6) . . ?
C7 C8 C13 126.11(10) . . ?
C7 C8 Ni1 70.82(6) . . ?
C13 C8 Ni1 128.11(8) . . ?
C15 C14 C19 123.42(10) . . ?
C15 C14 N1 118.25(10) . . ?
C19 C14 N1 118.30(10) . . ?
C14 C15 C16 117.06(11) . . ?
C14 C15 C20 122.11(10) . . ?
C16 C15 C20 120.82(12) . . ?
C17 C16 C15 121.12(14) . . ?
C18 C17 C16 120.54(13) . . ?
C17 C18 C19 121.45(14) . . ?
C14 C19 C23 122.52(13) . . ?
C14 C19 C23A 119.2(2) . . ?
C18 C19 C14 116.34(13) . . ?
C18 C19 C23 120.94(14) . . ?
C18 C19 C23A 123.7(2) . . ?
C15 C20 C21 111.70(12) . . ?
C15 C20 C22 110.75(12) . . ?
C22 C20 C21 110.75(13) . . ?
C27 C26 C31 123.25(9) . . ?
C27 C26 N2 117.86(10) . . ?
C31 C26 N2 118.88(9) . . ?
C26 C27 C28 117.52(10) . . ?
C26 C27 C32 122.51(10) . . ?
C28 C27 C32 119.98(10) . . ?
C29 C28 C27 120.49(11) . . ?
C28 C29 C30 120.79(10) . . ?
C29 C30 C31 121.21(11) . . ?
C26 C31 C35 121.88(9) . . ?
C30 C31 C26 116.73(10) . . ?
C30 C31 C35 121.38(10) . . ?
C27 C32 C33 111.93(12) . . ?
C27 C32 C34 110.89(11) . . ?
C33 C32 C34 109.42(15) . . ?
C31 C35 C36 112.04(9) . . ?
C31 C35 C37 113.63(10) . . ?
C37 C35 C36 107.04(10) . . ?
C1 N1 C2 112.34(9) . . ?
C1 N1 C14 121.41(8) . . ?
C2 N1 C14 126.24(9) . . ?
C1 N2 C3 111.69(8) . . ?
C1 N2 C26 125.01(8) . . ?
C3 N2 C26 123.25(9) . . ?
C1 Ni1 C4 154.41(5) . . ?
C1 Ni1 C5 158.17(4) . . ?
C1 Ni1 C6 140.90(4) . . ?
C1 Ni1 C7 130.72(4) . . ?
C1 Ni1 C8 136.90(4) . . ?
C4 Ni1 C5 39.00(4) . . ?
C4 Ni1 C6 64.61(4) . . ?
C4 Ni1 C7 64.83(4) . . ?
C4 Ni1 C8 38.75(4) . . ?
C5 Ni1 C6 38.22(4) . . ?
C5 Ni1 C7 64.44(4) . . ?
C5 Ni1 C8 64.92(4) . . ?
C7 Ni1 C6 38.27(4) . . ?
C8 Ni1 C6 64.53(4) . . ?
C8 Ni1 C7 38.78(4) . . ?
C19 C23 C24 109.85(16) . . ?
C25 C23 C19 113.74(19) . . ?
C25 C23 C24 111.36(19) . . ?
C19 C23A C24A 113.3(4) . . ?
C25A C23A C19 105.1(3) . . ?
C25A C23A C24A 107.6(4) . . ?

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_database_code_depnum_ccdc_archive 'CCDC 995941'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_mccc
_audit_creation_date             2013-08-21
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H49 N2 Ni O, F6 P'
_chemical_formula_sum            'C36 H49 F6 N2 Ni O P'
_chemical_formula_weight         729.45
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 H41 N2 Ni P F6'
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'
N N 0.0311 0.0180 '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'
P P 0.2955 0.4335 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 'x, -y, z+1/2'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   12.7889(2)
_cell_length_b                   16.8666(3)
_cell_length_c                   16.4852(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.4860(10)
_cell_angle_gamma                90.00
_cell_volume                     3545.05(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13554
_cell_measurement_temperature    122.96(18)
_cell_measurement_theta_max      73.1390
_cell_measurement_theta_min      4.2980
_exptl_absorpt_coefficient_mu    1.754
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.1974
_exptl_crystal_size_mid          0.0705
_exptl_crystal_size_min          0.0462
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20803
_diffrn_reflns_theta_full        66.97
_diffrn_reflns_theta_max         73.66
_diffrn_reflns_theta_min         4.35
_diffrn_ambient_temperature      122.96(18)
_diffrn_detector_area_resol_mean 10.3546
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9840
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   22.00  111.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       41.2064   37.0000  -60.0000 178

#__ type_ start__ end____ width___ exp.time_
  2 omega   27.00  117.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       41.2064   37.0000 -150.0000 180

#__ type_ start__ end____ width___ exp.time_
  3 omega   32.00   74.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -45.0000  -30.0000 84

#__ type_ start__ end____ width___ exp.time_
  4 omega   36.00   64.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000    0.0000 56

#__ type_ start__ end____ width___ exp.time_
  5 omega   38.00  109.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -94.0000    0.0000 142

#__ type_ start__ end____ width___ exp.time_
  6 omega   31.00   68.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000 -150.0000 74

#__ type_ start__ end____ width___ exp.time_
  7 omega   76.00  158.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000  120.0000 164

#__ type_ start__ end____ width___ exp.time_
  8 omega   29.00   69.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000   30.0000 80

#__ type_ start__ end____ width___ exp.time_
  9 omega   35.00   86.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -94.0000 -120.0000 102

#__ type_ start__ end____ width___ exp.time_
 10 omega   26.00   82.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -94.0000 -180.0000 112

#__ type_ start__ end____ width___ exp.time_
 11 omega  -98.00   -2.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.2064  125.0000  -60.0000 192

#__ type_ start__ end____ width___ exp.time_
 12 omega  -33.00   71.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       41.2064  -57.0000  150.0000 208

#__ type_ start__ end____ width___ exp.time_
 13 omega   15.00  117.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       41.2064   37.0000   90.0000 204

#__ type_ start__ end____ width___ exp.time_
 14 omega   79.00  158.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   45.0000   90.0000 158

#__ type_ start__ end____ width___ exp.time_
 15 omega   76.00  158.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   30.0000 -150.0000 164

#__ type_ start__ end____ width___ exp.time_
 16 omega   77.00  158.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   61.0000  -90.0000 162

#__ type_ start__ end____ width___ exp.time_
 17 omega   29.00   69.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000 -180.0000 80

#__ type_ start__ end____ width___ exp.time_
 18 omega   32.00  121.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800 -125.0000 -180.0000 178

#__ type_ start__ end____ width___ exp.time_
 19 omega   46.00  158.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   15.0000   30.0000 224

#__ type_ start__ end____ width___ exp.time_
 20 omega -120.00   -8.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.2064  -77.0000  150.0000 224

#__ type_ start__ end____ width___ exp.time_
 21 omega    8.00  120.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       41.2064   77.0000   90.0000 224

#__ type_ start__ end____ width___ exp.time_
 22 omega   12.00  115.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       41.2064   57.0000  -30.0000 206

#__ type_ start__ end____ width___ exp.time_
 23 omega -162.00  -49.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -77.0000  -50.7416 226

#__ type_ start__ end____ width___ exp.time_
 24 omega -162.00  -49.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -77.0000   30.0000 226

#__ type_ start__ end____ width___ exp.time_
 25 omega   73.00  158.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000 -150.0000 170

#__ type_ start__ end____ width___ exp.time_
 26 omega   32.00   76.50   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -45.0000  150.0000 89
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0229755000
_diffrn_orient_matrix_UB_12      0.0203420000
_diffrn_orient_matrix_UB_13      0.0879466000
_diffrn_orient_matrix_UB_21      -0.1068947000
_diffrn_orient_matrix_UB_22      0.0351564000
_diffrn_orient_matrix_UB_23      -0.0312645000
_diffrn_orient_matrix_UB_31      -0.0516670000
_diffrn_orient_matrix_UB_32      -0.0817579000
_diffrn_orient_matrix_UB_33      0.0083566000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6549
_reflns_number_total             6714
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2σ(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.007(13)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6714
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0258
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0324P)²+0.6977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0671
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_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 Ternary CH refined with riding coordinates:
 C15(H15), C18(H18), C27(H27), C30(H30)
2.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B)
2.c Me refined with riding coordinates:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C)
2.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12),
 C13(H13), C23(H23), C24(H24), C25(H25)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
C1 C 0.58064(13) 0.28108(11) 0.07626(10) 0.0204(3) Uani 1 1 d . . .
C2 C 0.48162(14) 0.35090(12) -0.01884(11) 0.0254(4) Uani 1 1 d . . .
H2 H 0.4256 0.3657 -0.0551 0.031 Uiso 1 1 calc . . R
C3 C 0.57246(14) 0.39025(12) -0.00416(11) 0.0265(4) Uani 1 1 d . . .
H3 H 0.5911 0.4377 -0.0279 0.032 Uiso 1 1 calc . . R
C4 C 0.63652(16) 0.16009(16) 0.28256(13) 0.0398(5) Uani 1 1 d . . .
H4 H 0.7003 0.1513 0.3123 0.048 Uiso 1 1 calc . . R
C5 C 0.57948(17) 0.23029(14) 0.28127(12) 0.0357(4) Uani 1 1 d . . .
H5 H 0.5946 0.2753 0.3127 0.043 Uiso 1 1 calc . . R
C6 C 0.49363(15) 0.21958(13) 0.22243(13) 0.0329(4) Uani 1 1 d . . .
H6 H 0.4463 0.2587 0.2042 0.039 Uiso 1 1 calc . . R
C7 C 0.49158(16) 0.13900(14) 0.19565(12) 0.0346(5) Uani 1 1 d . . .
H7 H 0.4397 0.1152 0.1612 0.042 Uiso 1 1 calc . . R
C8 C 0.58100(18) 0.10329(13) 0.23054(13) 0.0372(5) Uani 1 1 d . . .
H8 H 0.6018 0.0513 0.2219 0.045 Uiso 1 1 calc . . R
C9 C 0.40716(13) 0.22339(11) 0.02416(11) 0.0228(3) Uani 1 1 d . . .
C10 C 0.31090(13) 0.23918(12) 0.05633(11) 0.0258(4) Uani 1 1 d . . .
C11 C 0.23478(15) 0.17932(13) 0.04780(13) 0.0338(4) Uani 1 1 d . . .
H11 H 0.1695 0.1877 0.0675 0.041 Uiso 1 1 calc . . R
C12 C 0.25471(16) 0.10832(14) 0.01082(13) 0.0379(5) Uani 1 1 d . . .
H12 H 0.2032 0.0693 0.0064 0.045 Uiso 1 1 calc . . R
C13 C 0.35129(15) 0.09448(12) -0.01996(12) 0.0315(4) Uani 1 1 d . . .
H13 H 0.3642 0.0458 -0.0436 0.038 Uiso 1 1 calc . . R
C14 C 0.42882(14) 0.15249(12) -0.01582(11) 0.0247(4) Uani 1 1 d . . .
C15 C 0.28523(14) 0.31616(12) 0.09737(13) 0.0298(4) Uani 1 1 d . . .
H15 H 0.3513 0.3435 0.1131 0.036 Uiso 1 1 calc . . R
C16 C 0.22699(16) 0.30382(14) 0.17413(14) 0.0367(5) Uani 1 1 d . . .
H16A H 0.2126 0.3544 0.1976 0.055 Uiso 1 1 calc . . R
H16B H 0.2697 0.2729 0.2127 0.055 Uiso 1 1 calc . . R
H16C H 0.1622 0.2765 0.1602 0.055 Uiso 1 1 calc . . R
C17 C 0.21934(17) 0.36980(16) 0.03819(16) 0.0466(6) Uani 1 1 d . . .
H17A H 0.2035 0.4183 0.0652 0.070 Uiso 1 1 calc . . R
H17B H 0.1552 0.3432 0.0204 0.070 Uiso 1 1 calc . . R
H17C H 0.2580 0.3814 -0.0080 0.070 Uiso 1 1 calc . . R
C18 C 0.53050(14) 0.13913(12) -0.05580(12) 0.0285(4) Uani 1 1 d . . .
H18 H 0.5868 0.1652 -0.0219 0.034 Uiso 1 1 calc . . R
C19 C 0.55984(18) 0.05177(14) -0.06256(16) 0.0419(5) Uani 1 1 d . . .
H19A H 0.6244 0.0473 -0.0882 0.063 Uiso 1 1 calc . . R
H19B H 0.5053 0.0243 -0.0945 0.063 Uiso 1 1 calc . . R
H19C H 0.5683 0.0288 -0.0092 0.063 Uiso 1 1 calc . . R
C20 C 0.52507(18) 0.17849(16) -0.14015(13) 0.0410(5) Uani 1 1 d . . .
H20A H 0.5898 0.1696 -0.1646 0.061 Uiso 1 1 calc . . R
H20B H 0.5139 0.2344 -0.1345 0.061 Uiso 1 1 calc . . R
H20C H 0.4682 0.1560 -0.1740 0.061 Uiso 1 1 calc . . R
C21 C 0.74026(13) 0.36830(10) 0.07806(11) 0.0211(3) Uani 1 1 d . . .
C22 C 0.76104(13) 0.40906(11) 0.15143(11) 0.0233(4) Uani 1 1 d . . .
C23 C 0.86481(14) 0.43285(12) 0.17160(12) 0.0289(4) Uani 1 1 d . . .
H23 H 0.8817 0.4595 0.2203 0.035 Uiso 1 1 calc . . R
C24 C 0.94216(14) 0.41727(13) 0.12016(14) 0.0332(4) Uani 1 1 d . . .
H24 H 1.0107 0.4332 0.1347 0.040 Uiso 1 1 calc . . R
C25 C 0.91919(14) 0.37834(12) 0.04750(13) 0.0311(4) Uani 1 1 d . . .
H25 H 0.9723 0.3691 0.0133 0.037 Uiso 1 1 calc . . R
C26 C 0.81718(14) 0.35234(11) 0.02426(12) 0.0252(4) Uani 1 1 d . . .
C27 C 0.67617(14) 0.43150(12) 0.20600(11) 0.0264(4) Uani 1 1 d . . .
H27 H 0.6153 0.3973 0.1926 0.032 Uiso 1 1 calc . . R
C28 C 0.71050(16) 0.42072(13) 0.29616(12) 0.0338(4) Uani 1 1 d . . .
H28A H 0.6541 0.4355 0.3282 0.051 Uiso 1 1 calc . . R
H28B H 0.7703 0.4537 0.3105 0.051 Uiso 1 1 calc . . R
H28C H 0.7287 0.3662 0.3065 0.051 Uiso 1 1 calc . . R
C29 C 0.64329(17) 0.51718(13) 0.18863(13) 0.0372(5) Uani 1 1 d . . .
H29A H 0.5892 0.5318 0.2230 0.056 Uiso 1 1 calc . . R
H29B H 0.6173 0.5222 0.1326 0.056 Uiso 1 1 calc . . R
H29C H 0.7027 0.5515 0.1993 0.056 Uiso 1 1 calc . . R
C30 C 0.79418(16) 0.31154(12) -0.05697(12) 0.0308(4) Uani 1 1 d . . .
H30 H 0.7285 0.2819 -0.0551 0.037 Uiso 1 1 calc . . R
C31 C 0.7797(2) 0.37266(15) -0.12602(14) 0.0454(5) Uani 1 1 d . . .
H31A H 0.7655 0.3457 -0.1770 0.068 Uiso 1 1 calc . . R
H31B H 0.8426 0.4035 -0.1277 0.068 Uiso 1 1 calc . . R
H31C H 0.7220 0.4070 -0.1165 0.068 Uiso 1 1 calc . . R
C32 C 0.8798(2) 0.25339(16) -0.07728(14) 0.0420(5) Uani 1 1 d . . .
H32A H 0.8613 0.2296 -0.1293 0.063 Uiso 1 1 calc . . R
H32B H 0.8869 0.2129 -0.0363 0.063 Uiso 1 1 calc . . R
H32C H 0.9451 0.2812 -0.0790 0.063 Uiso 1 1 calc . . R
C33 C 0.78277(15) 0.11351(13) 0.08143(13) 0.0333(4) Uani 1 1 d . . .
H33A H 0.7665 0.1224 0.0237 0.040 Uiso 1 1 calc . . R
H33B H 0.7400 0.0700 0.0985 0.040 Uiso 1 1 calc . . R
C34 C 0.89865(16) 0.09445(14) 0.09889(13) 0.0360(4) Uani 1 1 d . . .
H34A H 0.9313 0.0834 0.0489 0.043 Uiso 1 1 calc . . R
H34B H 0.9083 0.0491 0.1349 0.043 Uiso 1 1 calc . . R
C35 C 0.94455(14) 0.16924(14) 0.13967(13) 0.0346(4) Uani 1 1 d . . .
H35A H 1.0041 0.1568 0.1776 0.041 Uiso 1 1 calc . . R
H35B H 0.9662 0.2068 0.0997 0.041 Uiso 1 1 calc . . R
C36 C 0.85411(14) 0.20103(12) 0.18333(12) 0.0292(4) Uani 1 1 d . . .
H36A H 0.8487 0.1739 0.2347 0.035 Uiso 1 1 calc . . R
H36B H 0.8619 0.2575 0.1934 0.035 Uiso 1 1 calc . . R
N1 N 0.48714(11) 0.28455(9) 0.02998(9) 0.0210(3) Uani 1 1 d . . .
N2 N 0.63326(11) 0.34662(9) 0.05329(9) 0.0208(3) Uani 1 1 d . . .
F1 F 0.44719(11) 0.54886(8) 0.30785(9) 0.0478(3) Uani 1 1 d . . .
F2 F 0.45174(13) 0.45410(11) 0.40218(9) 0.0615(4) Uani 1 1 d . . .
F3 F 0.31137(12) 0.53566(10) 0.38406(11) 0.0622(5) Uani 1 1 d . . .
F4 F 0.29471(12) 0.40761(9) 0.34766(10) 0.0508(3) Uani 1 1 d . . .
F5 F 0.29274(12) 0.50185(10) 0.25193(10) 0.0554(4) Uani 1 1 d . . .
F6 F 0.43075(11) 0.42025(9) 0.26967(9) 0.0488(3) Uani 1 1 d . . .
P1 P 0.37196(4) 0.47700(3) 0.32741(3) 0.03002(11) Uani 1 1 d . . .
Ni1 Ni 0.62305(2) 0.207784(17) 0.160228(17) 0.02205(7) Uani 1 1 d . . .
O1 O 0.76277(9) 0.18487(8) 0.12716(8) 0.0266(3) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 N1 1.368(2) . ?
C1 N2 1.363(2) . ?
C1 Ni1 1.9029(18) . ?
C2 C3 1.343(3) . ?
C2 N1 1.377(2) . ?
C3 N2 1.389(2) . ?
C4 C5 1.390(3) . ?
C4 C8 1.436(4) . ?
C4 Ni1 2.165(2) . ?
C5 C6 1.419(3) . ?
C5 Ni1 2.1471(19) . ?
C6 C7 1.429(3) . ?
C6 Ni1 2.0239(19) . ?
C7 C8 1.378(3) . ?
C7 Ni1 2.1604(19) . ?
C8 Ni1 2.199(2) . ?
C9 C10 1.404(3) . ?
C9 C14 1.403(3) . ?
C9 N1 1.451(2) . ?
C10 C11 1.402(3) . ?
C10 C15 1.512(3) . ?
C11 C12 1.377(3) . ?
C12 C13 1.391(3) . ?
C13 C14 1.391(3) . ?
C14 C18 1.520(3) . ?
C15 C16 1.532(3) . ?
C15 C17 1.533(3) . ?
C18 C19 1.527(3) . ?
C18 C20 1.538(3) . ?
C21 C22 1.398(3) . ?
C21 C26 1.401(2) . ?
C21 N2 1.444(2) . ?
C22 C23 1.401(2) . ?
C22 C27 1.511(2) . ?
C23 C24 1.378(3) . ?
C24 C25 1.377(3) . ?
C25 C26 1.401(3) . ?
C26 C30 1.514(3) . ?
C27 C28 1.527(3) . ?
C27 C29 1.526(3) . ?
C30 C31 1.536(3) . ?
C30 C32 1.527(3) . ?
C33 C34 1.522(3) . ?
C33 O1 1.453(2) . ?
C34 C35 1.525(3) . ?
C35 C36 1.508(3) . ?
C36 O1 1.459(2) . ?
F1 P1 1.5959(14) . ?
F2 P1 1.5850(15) . ?
F3 P1 1.6014(15) . ?
F4 P1 1.5840(14) . ?
F5 P1 1.5980(14) . ?
F6 P1 1.5811(13) . ?
Ni1 O1 1.9473(13) . ?

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 C1 Ni1 128.34(13) . . ?
N2 C1 N1 103.85(15) . . ?
N2 C1 Ni1 127.59(12) . . ?
C3 C2 N1 106.99(15) . . ?
C2 C3 N2 106.94(16) . . ?
C5 C4 C8 108.95(19) . . ?
C5 C4 Ni1 70.48(12) . . ?
C8 C4 Ni1 72.07(12) . . ?
C4 C5 C6 106.2(2) . . ?
C4 C5 Ni1 71.92(12) . . ?
C6 C5 Ni1 65.50(11) . . ?
C5 C6 C7 109.09(19) . . ?
C5 C6 Ni1 74.87(11) . . ?
C7 C6 Ni1 75.28(12) . . ?
C6 C7 Ni1 64.96(11) . . ?
C8 C7 C6 106.99(19) . . ?
C8 C7 Ni1 73.11(12) . . ?
C4 C8 Ni1 69.53(12) . . ?
C7 C8 C4 108.2(2) . . ?
C7 C8 Ni1 70.05(12) . . ?
C10 C9 C14 123.39(16) . . ?
C10 C9 N1 118.35(16) . . ?
C14 C9 N1 118.23(15) . . ?
C9 C10 C15 124.03(16) . . ?
C11 C10 C9 116.62(18) . . ?
C11 C10 C15 119.34(17) . . ?
C12 C11 C10 121.32(18) . . ?
C11 C12 C13 120.53(18) . . ?
C14 C13 C12 120.92(19) . . ?
C9 C14 C18 122.47(16) . . ?
C13 C14 C9 117.16(17) . . ?
C13 C14 C18 120.35(18) . . ?
C10 C15 C16 112.93(17) . . ?
C10 C15 C17 110.47(18) . . ?
C16 C15 C17 109.10(17) . . ?
C14 C18 C19 113.46(17) . . ?
C14 C18 C20 110.39(16) . . ?
C19 C18 C20 110.16(18) . . ?
C22 C21 C26 123.12(16) . . ?
C22 C21 N2 118.74(15) . . ?
C26 C21 N2 117.97(15) . . ?
C21 C22 C23 117.29(16) . . ?
C21 C22 C27 122.76(15) . . ?
C23 C22 C27 119.87(17) . . ?
C24 C23 C22 120.77(18) . . ?
C23 C24 C25 120.77(17) . . ?
C24 C25 C26 121.18(17) . . ?
C21 C26 C30 123.35(16) . . ?
C25 C26 C21 116.85(17) . . ?
C25 C26 C30 119.77(16) . . ?
C22 C27 C28 112.60(15) . . ?
C22 C27 C29 109.01(16) . . ?
C29 C27 C28 110.45(17) . . ?
C26 C30 C31 110.75(18) . . ?
C26 C30 C32 113.13(17) . . ?
C32 C30 C31 108.39(18) . . ?
O1 C33 C34 106.56(16) . . ?
C33 C34 C35 104.14(16) . . ?
C36 C35 C34 102.79(15) . . ?
O1 C36 C35 103.69(16) . . ?
C1 N1 C2 111.30(14) . . ?
C1 N1 C9 125.97(15) . . ?
C2 N1 C9 122.39(14) . . ?
C1 N2 C3 110.91(14) . . ?
C1 N2 C21 127.18(15) . . ?
C3 N2 C21 121.75(15) . . ?
F1 P1 F3 88.60(8) . . ?
F1 P1 F5 89.94(9) . . ?
F2 P1 F1 88.89(9) . . ?
F2 P1 F3 90.49(10) . . ?
F2 P1 F5 178.80(10) . . ?
F4 P1 F1 178.22(9) . . ?
F4 P1 F2 91.73(9) . . ?
F4 P1 F3 89.73(9) . . ?
F4 P1 F5 89.42(9) . . ?
F5 P1 F3 89.19(10) . . ?
F6 P1 F1 90.89(8) . . ?
F6 P1 F2 90.76(9) . . ?
F6 P1 F3 178.65(10) . . ?
F6 P1 F4 90.77(8) . . ?
F6 P1 F5 89.56(9) . . ?
C1 Ni1 C4 156.37(9) . . ?
C1 Ni1 C5 118.77(8) . . ?
C1 Ni1 C6 96.13(8) . . ?
C1 Ni1 C7 111.22(8) . . ?
C1 Ni1 C8 146.77(8) . . ?
C1 Ni1 O1 98.10(6) . . ?
C4 Ni1 C8 38.41(9) . . ?
C5 Ni1 C4 37.60(9) . . ?
C5 Ni1 C7 65.15(8) . . ?
C5 Ni1 C8 63.89(9) . . ?
C6 Ni1 C4 64.74(8) . . ?
C6 Ni1 C5 39.63(9) . . ?
C6 Ni1 C7 39.76(9) . . ?
C6 Ni1 C8 64.43(8) . . ?
C7 Ni1 C4 63.62(8) . . ?
C7 Ni1 C8 36.83(8) . . ?
O1 Ni1 C4 100.32(7) . . ?
O1 Ni1 C5 127.29(7) . . ?
O1 Ni1 C6 165.03(7) . . ?
O1 Ni1 C7 136.03(8) . . ?
O1 Ni1 C8 104.84(7) . . ?
C33 O1 C36 108.63(14) . . ?
C33 O1 Ni1 120.80(11) . . ?
C36 O1 Ni1 119.47(11) . . ?

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
-2 -10 3 0.0354 -1.9956 -10.0090 2.9962 0.1058 -0.2322 0.9465
2 10 -4 0.0295 1.9948 10.0106 -3.9958 -0.1936 0.2636 -0.9549
6 4 5 0.0705 6.0016 3.9947 4.9912 0.3823 -0.6571 -0.5950
-6 0 -7 0.1065 -6.0038 0.0100 -6.9881 -0.4764 0.8606 0.2510
4 -5 -8 0.0346 3.9928 -4.9872 -8.0059 -0.8973 -0.3518 0.1345
-4 5 8 0.0116 -3.9928 4.9872 8.0059 0.8973 0.3518 -0.1345
-6 -7 4 0.0484 -5.9939 -7.0108 4.0036 0.3472 0.2691 0.9163
5 -6 -6 0.0167 4.9943 -5.9906 -6.0088 -0.7651 -0.5566 0.1815
-8 0 4 0.0521 -7.9942 -0.0090 4.0107 0.5362 0.7288 0.4473

_database_code_depnum_ccdc_archive 'CCDC 999501'
