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

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

data_Compound_2
_database_code_depnum_ccdc_archive 'CCDC 1579266'
_audit_update_record             
;
2017-10-11 deposited with the CCDC.
2018-01-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_CHEMW03_Compound_2          
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: Four dichloromethane and four hexane molecules per unit cell were removed  from the structure using squeeze. These molecules are included in the formula.
;
_vrf_PLAT043_Compound_2          
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..     171.12 Check
RESPONSE: Four dichloromethane and four hexane molecules per unit cell were removed  from the structure using squeeze. These molecules are included in the formula.
;
_vrf_PLAT602_Compound_2          
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info
RESPONSE: Four dichloromethane and four hexane molecules per unit cell were removed  from the structure using squeeze.
;
_vrf_PLAT049_Compound_2          
;
PROBLEM: Calculated Density less than 1.0 gcm-3 .........     0.9854 Check
RESPONSE: Four dichloromethane and four hexane molecules per unit cell were removed  from the structure using squeeze. These molecules are included in the formula.
;
_vrf_PLAT041_Compound_2          
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ     Please Check
RESPONSE: Four dichloromethane and four hexane molecules per unit cell were removed  from the structure using squeeze. These molecules are included in the formula.
;
# Added during the CSD deposition process: Wednesday 11 October 2017 06:03 AM
# end Validation Reply Form

#===============================================================================
# 5. CHEMICAL DATA

_chemical_formula_sum            'C92 H130 Cl2 N4 Ni2 O5'
_chemical_formula_moiety         'C92 H130 Cl2 N4 Ni2 O5'
_chemical_formula_weight         1560.31
#=============================================================
# 6. CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

#------------------------------------------------
_cell_length_a                   15.5829(11)
_cell_length_b                   39.582(3)
_cell_length_c                   16.2027(11)
_cell_angle_alpha                90
_cell_angle_beta                 110.448(2)
_cell_angle_gamma                90
_cell_volume                     9364.0(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9887
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      28.97

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02

_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_meas      ?
# Non-dispersive F(000): 
_exptl_crystal_F_000             3360
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   '(Sheldrick , 1996)'
_exptl_absorpt_correction_T_min  0.8240
_exptl_absorpt_correction_T_max  0.9281

#=============================================================================
# 7. EXPERIMENTAL DATA

_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_measurement_device_type  'Bruker PHOTON100 CMOS'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'ω scans'
_diffrn_ambient_temperature      150(2)
_diffrn_reflns_number            109011
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_theta_min         2.039
_diffrn_reflns_theta_max         29.064
_diffrn_reflns_theta_full        27.706
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20


#==========================================================================
# 8. REFINEMENT DATA


# The values actually used during refinement 
# The I/u(I) cutoff below was used for refinement as 
# well as the _gt R-factors: 
_reflns_number_total             19272
_reflns_number_gt                14742
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.

# 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  0.000  0.000  0.500      1171       176 ' '
   2  0.360  0.500  1.000      1171       176 ' '
   3  0.055  0.828  0.402        11         1 ' '
   4  0.145  0.686  0.707        30         2 ' '
   5  0.355  0.186  0.793        30         2 ' '
   6  0.445  0.328  0.098        11         1 ' '
   7  0.555  0.672  0.902        11         1 ' '
   8  0.645  0.814  0.207        30         2 ' '
   9  0.855  0.314  0.293        30         2 ' '
  10  0.945  0.172  0.598        11         1 ' '
_platon_squeeze_details
The unit cell contains 4 dichloromethane and 4 hexane molecules 
which have been treated as a diffuse contribution to 
the overall scattering without specific atom positions 
by SQUEEZE/PLATON.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0682P)²+1.0248P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .



_refine_ls_number_reflns         19272
_refine_ls_number_parameters     897
_refine_ls_number_restraints     903
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.1206
_refine_ls_wR_factor_gt          0.1126
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000







_refine_diff_density_max         0.369
_refine_diff_density_min         -0.267

#========================================================== 
# 9. General computing 

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2013)'
_computing_cell_refinement       'Bruker SAINT (Bruker, 2013)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL-2014/7 (Sheldrick, 2015), Shelxle (Hübschle et al., 2011)'


#===================================================================
# 10.  ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 '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 0.0076 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0132 0.0074 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3262 1.3024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1697 0.1896 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.25993(2) 0.22427(2) 0.37688(2) 0.02453(7) Uani 1 1 d . . . . .
N1 N 0.34516(10) 0.20043(4) 0.34287(10) 0.0268(3) Uani 1 1 d . . . . .
O1 O 0.24161(9) 0.18966(3) 0.44350(9) 0.0345(3) Uani 1 1 d . . . . .
C1 C 0.26912(13) 0.15823(5) 0.44716(13) 0.0306(4) Uani 1 1 d . . . . .
Ni2 Ni 0.51679(2) 0.25036(2) 0.51609(2) 0.02616(7) Uani 1 1 d . . . . .
N2 N 0.27143(10) 0.25832(4) 0.30397(10) 0.0242(3) Uani 1 1 d . . . . .
O2 O 0.18231(9) 0.24924(3) 0.41954(8) 0.0265(3) Uani 1 1 d . . . . .
C2 C 0.22941(14) 0.13375(5) 0.48842(14) 0.0364(5) Uani 1 1 d . . . . .
C3 C 0.26240(15) 0.10125(5) 0.49704(15) 0.0399(5) Uani 1 1 d . . . . .
H3 H 0.236476 0.085182 0.525102 0.048 Uiso 1 1 calc R U . . .
O3 O 0.54056(9) 0.28478(3) 0.44952(9) 0.0298(3) Uani 1 1 d . . . . .
N3 N 0.44906(10) 0.27771(4) 0.56208(10) 0.0289(4) Uani 1 1 d . . . . .
C4 C 0.33219(15) 0.09027(5) 0.46691(14) 0.0386(5) Uani 1 1 d . . . . .
O4 O 0.58469(9) 0.22346(3) 0.46978(8) 0.0293(3) Uani 1 1 d . . . . .
N4 N 0.49095(11) 0.21517(4) 0.57995(10) 0.0306(4) Uani 1 1 d . . . . .
C5 C 0.36709(14) 0.11352(5) 0.42569(14) 0.0345(5) Uani 1 1 d . . . . .
H5 H 0.413382 0.106598 0.403668 0.041 Uiso 1 1 calc R U . . .
O5 O 0.24591(9) 0.40515(3) 0.38654(9) 0.0325(3) Uani 1 1 d . . . . .
C6 C 0.33772(13) 0.14759(5) 0.41400(13) 0.0296(4) Uani 1 1 d . . . . .
C7 C 0.15341(17) 0.14407(6) 0.52309(19) 0.0531(7) Uani 1 1 d . . . . .
C9 C 0.11547(19) 0.11374(6) 0.5583(2) 0.0644(8) Uani 1 1 d . . . . .
H9A H 0.089418 0.097362 0.510705 0.097 Uiso 1 1 calc R U . . .
H9B H 0.067705 0.121425 0.580332 0.097 Uiso 1 1 calc R U . . .
H9C H 0.165050 0.103054 0.606238 0.097 Uiso 1 1 calc R U . . .
C8 C 0.1930(2) 0.16908(7) 0.5996(2) 0.0754(10) Uani 1 1 d . . . . .
H8A H 0.218522 0.188671 0.579268 0.113 Uiso 1 1 calc R U . . .
H8B H 0.241441 0.157955 0.647782 0.113 Uiso 1 1 calc R U . . .
H8C H 0.144295 0.176538 0.620682 0.113 Uiso 1 1 calc R U . . .
C13 C 0.4396(2) 0.04662(7) 0.4414(2) 0.0666(8) Uani 1 1 d . . . . .
H13A H 0.417029 0.052178 0.378508 0.100 Uiso 1 1 calc R U . . .
H13B H 0.457222 0.022748 0.449239 0.100 Uiso 1 1 calc R U . . .
H13C H 0.492873 0.060716 0.472175 0.100 Uiso 1 1 calc R U . . .
C12 C 0.4010(3) 0.04481(8) 0.5767(2) 0.0986(13) Uani 1 1 d . U . . .
H12A H 0.426885 0.021964 0.584791 0.148 Uiso 1 1 calc R U . . .
H12B H 0.351397 0.045931 0.600654 0.148 Uiso 1 1 calc R U . . .
H12C H 0.448893 0.061069 0.607551 0.148 Uiso 1 1 calc R U . . .
C11 C 0.36374(19) 0.05324(6) 0.47949(18) 0.0526(6) Uani 1 1 d . . . . .
C10 C 0.07275(19) 0.15956(9) 0.4483(3) 0.0909(12) Uani 1 1 d . . . . .
H10A H 0.093586 0.179725 0.425716 0.136 Uiso 1 1 calc R U . . .
H10B H 0.024167 0.165813 0.470853 0.136 Uiso 1 1 calc R U . . .
H10C H 0.049035 0.143010 0.400785 0.136 Uiso 1 1 calc R U . . .
C14 C 0.2841(2) 0.03036(7) 0.4294(3) 0.0891(11) Uani 1 1 d . . . . .
H14A H 0.261871 0.036413 0.366845 0.134 Uiso 1 1 calc R U . . .
H14B H 0.234471 0.033140 0.452938 0.134 Uiso 1 1 calc R U . . .
H14C H 0.304585 0.006782 0.436281 0.134 Uiso 1 1 calc R U . . .
C15 C 0.37696(13) 0.17024(5) 0.36629(13) 0.0298(4) Uani 1 1 d . . . . .
C16 C 0.45652(14) 0.15744(6) 0.34201(15) 0.0395(5) Uani 1 1 d . . . . .
H16A H 0.433213 0.144265 0.287486 0.059 Uiso 1 1 calc R U . . .
H16B H 0.495813 0.143112 0.389545 0.059 Uiso 1 1 calc R U . . .
H16C H 0.492064 0.176667 0.333288 0.059 Uiso 1 1 calc R U . . .
C17 C 0.38577(13) 0.22177(5) 0.29130(13) 0.0299(4) Uani 1 1 d . . . . .
H17A H 0.405179 0.207570 0.250661 0.036 Uiso 1 1 calc R U . . .
H17B H 0.440232 0.233740 0.331264 0.036 Uiso 1 1 calc R U . . .
C18 C 0.31440(12) 0.24703(5) 0.23952(12) 0.0266(4) Uani 1 1 d . . . . .
C19 C 0.35989(14) 0.27538(5) 0.20617(14) 0.0345(5) Uani 1 1 d . . . . .
H19A H 0.397134 0.265686 0.174282 0.052 Uiso 1 1 calc R U . . .
H19B H 0.399102 0.288630 0.256250 0.052 Uiso 1 1 calc R U . . .
H19C H 0.312713 0.290052 0.166537 0.052 Uiso 1 1 calc R U . . .
C20 C 0.24126(13) 0.22985(5) 0.16296(13) 0.0332(4) Uani 1 1 d . . . . .
H20A H 0.194267 0.246379 0.131864 0.050 Uiso 1 1 calc R U . . .
H20B H 0.213122 0.211543 0.185365 0.050 Uiso 1 1 calc R U . . .
H20C H 0.269268 0.220555 0.122311 0.050 Uiso 1 1 calc R U . . .
C21 C 0.24551(12) 0.28912(5) 0.30388(12) 0.0268(4) Uani 1 1 d . . . . .
H21 H 0.260763 0.304393 0.265915 0.032 Uiso 1 1 calc R U . . .
C22 C 0.19566(12) 0.30252(5) 0.35587(12) 0.0260(4) Uani 1 1 d . . . . .
C23 C 0.17716(12) 0.33731(5) 0.34760(13) 0.0286(4) Uani 1 1 d . . . . .
H23 H 0.201703 0.350685 0.312486 0.034 Uiso 1 1 calc R U . . .
C24 C 0.12423(13) 0.35231(5) 0.38939(13) 0.0293(4) Uani 1 1 d . . . . .
C25 C 0.08882(13) 0.33107(5) 0.43931(13) 0.0316(4) Uani 1 1 d . . . . .
H25 H 0.052302 0.341271 0.468679 0.038 Uiso 1 1 calc R U . . .
C26 C 0.10272(12) 0.29664(5) 0.44919(12) 0.0282(4) Uani 1 1 d . . . . .
C27 C 0.16185(12) 0.28134(5) 0.40864(12) 0.0253(4) Uani 1 1 d . . . . .
C29 C 0.12073(15) 0.25803(6) 0.57891(14) 0.0418(5) Uani 1 1 d . . . . .
H29A H 0.163369 0.244347 0.560600 0.063 Uiso 1 1 calc R U . . .
H29B H 0.087170 0.243408 0.605957 0.063 Uiso 1 1 calc R U . . .
H29C H 0.155057 0.275019 0.621724 0.063 Uiso 1 1 calc R U . . .
C28 C 0.05309(14) 0.27564(5) 0.49859(14) 0.0322(4) Uani 1 1 d . . . . .
C30 C -0.00653(15) 0.24916(6) 0.43597(15) 0.0408(5) Uani 1 1 d . . . . .
H30A H -0.052190 0.260460 0.385945 0.061 Uiso 1 1 calc R U . . .
H30B H -0.037698 0.235423 0.467260 0.061 Uiso 1 1 calc R U . . .
H30C H 0.032037 0.234589 0.414518 0.061 Uiso 1 1 calc R U . . .
C31 C -0.01024(17) 0.29728(6) 0.53147(17) 0.0486(6) Uani 1 1 d . . . . .
H31A H -0.055362 0.308757 0.481394 0.073 Uiso 1 1 calc R U . . .
H31B H 0.026219 0.314138 0.573441 0.073 Uiso 1 1 calc R U . . .
H31C H -0.041995 0.282759 0.560565 0.073 Uiso 1 1 calc R U . . .
C32 C 0.09737(13) 0.38844(5) 0.37762(13) 0.0310(4) Uani 1 1 d . . . . .
C33 C 0.00799(14) 0.39718(5) 0.36842(15) 0.0353(5) Uani 1 1 d . . . . .
H33 H -0.033421 0.379682 0.369249 0.042 Uiso 1 1 calc R U . . .
C34 C -0.02354(14) 0.43033(5) 0.35808(16) 0.0383(5) Uani 1 1 d . . . . .
C35 C 0.03783(14) 0.45491(5) 0.35509(15) 0.0371(5) Uani 1 1 d . . . . .
H35 H 0.017991 0.477762 0.347701 0.044 Uiso 1 1 calc R U . . .
C36 C 0.12795(13) 0.44773(5) 0.36243(13) 0.0316(4) Uani 1 1 d . . . . .
C37 C 0.15680(13) 0.41464(5) 0.37441(13) 0.0300(4) Uani 1 1 d . . . . .
C38 C -0.12259(15) 0.43804(6) 0.34998(19) 0.0497(6) Uani 1 1 d . . . . .
C39 C -0.18802(17) 0.41985(8) 0.27083(19) 0.0641(8) Uani 1 1 d . . . . .
H39A H -0.178148 0.427575 0.217371 0.096 Uiso 1 1 calc R U . . .
H39B H -0.251213 0.424736 0.266116 0.096 Uiso 1 1 calc R U . . .
H39C H -0.177078 0.395459 0.277723 0.096 Uiso 1 1 calc R U . . .
C40 C -0.13977(18) 0.42539(8) 0.4320(2) 0.0661(8) Uani 1 1 d . . . . .
H40A H -0.203191 0.430276 0.426526 0.099 Uiso 1 1 calc R U . . .
H40B H -0.097913 0.436819 0.484249 0.099 Uiso 1 1 calc R U . . .
H40C H -0.129224 0.400954 0.437912 0.099 Uiso 1 1 calc R U . . .
C41 C -0.14275(19) 0.47599(7) 0.3410(3) 0.0888(12) Uani 1 1 d . U . . .
H41A H -0.136255 0.484318 0.286527 0.133 Uiso 1 1 calc R U . . .
H41B H -0.099480 0.487878 0.391520 0.133 Uiso 1 1 calc R U . . .
H41C H -0.205404 0.480060 0.339216 0.133 Uiso 1 1 calc R U . . .
C42 C 0.19165(13) 0.47660(5) 0.35961(14) 0.0339(5) Uani 1 1 d . . . . .
C43 C 0.20761(16) 0.49919(6) 0.44053(18) 0.0495(6) Uani 1 1 d . . . . .
H43A H 0.249812 0.517487 0.440081 0.074 Uiso 1 1 calc R U . . .
H43B H 0.234102 0.485705 0.494191 0.074 Uiso 1 1 calc R U . . .
H43C H 0.149132 0.508802 0.439021 0.074 Uiso 1 1 calc R U . . .
C44 C 0.14766(15) 0.49717(6) 0.27515(17) 0.0474(6) Uani 1 1 d . . . . .
H44A H 0.138983 0.482689 0.223805 0.071 Uiso 1 1 calc R U . . .
H44B H 0.187687 0.516138 0.274118 0.071 Uiso 1 1 calc R U . . .
H44C H 0.088177 0.505829 0.273548 0.071 Uiso 1 1 calc R U . . .
C45 C 0.28380(13) 0.46288(5) 0.36183(14) 0.0324(4) Uani 1 1 d . . . . .
C46 C 0.34772(14) 0.48451(5) 0.34851(14) 0.0355(5) Uani 1 1 d . . . . .
H46 H 0.331922 0.507641 0.336748 0.043 Uiso 1 1 calc R U . . .
C47 C 0.43370(14) 0.47396(5) 0.35154(15) 0.0380(5) Uani 1 1 d . . . . .
C48 C 0.45437(14) 0.44031(5) 0.36995(14) 0.0361(5) Uani 1 1 d . . . . .
H48 H 0.513745 0.432723 0.374672 0.043 Uiso 1 1 calc R U . . .
C49 C 0.39339(13) 0.41675(5) 0.38204(13) 0.0328(4) Uani 1 1 d . . . . .
C50 C 0.30703(13) 0.42896(5) 0.37745(13) 0.0302(4) Uani 1 1 d . . . . .
C51 C 0.50080(15) 0.49897(6) 0.33419(16) 0.0439(5) Uani 1 1 d . . . . .
C52 C 0.58963(17) 0.48182(7) 0.3361(2) 0.0635(8) Uani 1 1 d . . . . .
H52A H 0.575571 0.464727 0.289456 0.095 Uiso 1 1 calc R U . . .
H52B H 0.619123 0.470997 0.393423 0.095 Uiso 1 1 calc R U . . .
H52C H 0.631006 0.498784 0.326471 0.095 Uiso 1 1 calc R U . . .
C53 C 0.52545(18) 0.52656(6) 0.40487(18) 0.0563(7) Uani 1 1 d . . . . .
H53A H 0.567928 0.542631 0.393624 0.084 Uiso 1 1 calc R U . . .
H53B H 0.554505 0.516264 0.463006 0.084 Uiso 1 1 calc R U . . .
H53C H 0.469692 0.538437 0.403207 0.084 Uiso 1 1 calc R U . . .
C54 C 0.45557(19) 0.51463(7) 0.24345(18) 0.0628(7) Uani 1 1 d . . . . .
H54A H 0.437010 0.496703 0.198984 0.094 Uiso 1 1 calc R U . . .
H54B H 0.499087 0.529736 0.230526 0.094 Uiso 1 1 calc R U . . .
H54C H 0.401523 0.527520 0.242425 0.094 Uiso 1 1 calc R U . . .
C55 C 0.50502(12) 0.31513(5) 0.43424(12) 0.0284(4) Uani 1 1 d . . . . .
C56 C 0.53381(12) 0.33827(5) 0.38142(13) 0.0290(4) Uani 1 1 d . . . . .
C57 C 0.49018(13) 0.36914(5) 0.36312(13) 0.0324(4) Uani 1 1 d . . . . .
H57 H 0.506046 0.383715 0.324118 0.039 Uiso 1 1 calc R U . . .
C58 C 0.42362(13) 0.38095(5) 0.39762(13) 0.0317(4) Uani 1 1 d . . . . .
C59 C 0.39973(13) 0.35898(5) 0.45109(13) 0.0316(4) Uani 1 1 d . . . . .
H59 H 0.355900 0.365838 0.476329 0.038 Uiso 1 1 calc R U . . .
C60 C 0.43825(12) 0.32657(5) 0.46967(12) 0.0291(4) Uani 1 1 d . . . . .
C61 C 0.61491(13) 0.33035(5) 0.35126(14) 0.0337(4) Uani 1 1 d . . . . .
C62 C 0.70034(14) 0.32499(6) 0.43359(16) 0.0432(5) Uani 1 1 d . . . . .
H62A H 0.752501 0.319188 0.415790 0.065 Uiso 1 1 calc R U . . .
H62B H 0.689129 0.306577 0.468963 0.065 Uiso 1 1 calc R U . . .
H62C H 0.713934 0.345797 0.468573 0.065 Uiso 1 1 calc R U . . .
C63 C 0.59625(14) 0.29908(5) 0.29192(14) 0.0369(5) Uani 1 1 d . . . . .
H63A H 0.545117 0.303689 0.237216 0.055 Uiso 1 1 calc R U . . .
H63B H 0.580632 0.279962 0.322439 0.055 Uiso 1 1 calc R U . . .
H63C H 0.651071 0.293573 0.278132 0.055 Uiso 1 1 calc R U . . .
C64 C 0.63584(16) 0.35966(6) 0.29979(18) 0.0480(6) Uani 1 1 d . . . . .
H64A H 0.688870 0.353913 0.283290 0.072 Uiso 1 1 calc R U . . .
H64B H 0.649428 0.380001 0.336600 0.072 Uiso 1 1 calc R U . . .
H64C H 0.582643 0.363862 0.246492 0.072 Uiso 1 1 calc R U . . .
C65 C 0.41733(13) 0.30718(5) 0.53436(13) 0.0322(4) Uani 1 1 d . . . . .
H65 H 0.376192 0.316923 0.559228 0.039 Uiso 1 1 calc R U . . .
C66 C 0.43484(13) 0.26244(6) 0.64032(13) 0.0327(4) Uani 1 1 d . . . . .
C67 C 0.35251(16) 0.27674(6) 0.65890(16) 0.0484(6) Uani 1 1 d . . . . .
H67A H 0.299291 0.277248 0.604184 0.073 Uiso 1 1 calc R U . . .
H67B H 0.366399 0.299728 0.682254 0.073 Uiso 1 1 calc R U . . .
H67C H 0.338960 0.262447 0.702189 0.073 Uiso 1 1 calc R U . . .
C68 C 0.52275(15) 0.26764(6) 0.71935(13) 0.0424(5) Uani 1 1 d . . . . .
H68A H 0.574504 0.257778 0.706694 0.064 Uiso 1 1 calc R U . . .
H68B H 0.516815 0.256613 0.771244 0.064 Uiso 1 1 calc R U . . .
H68C H 0.533347 0.291876 0.730832 0.064 Uiso 1 1 calc R U . . .
C69 C 0.42087(13) 0.22549(5) 0.61763(14) 0.0358(5) Uani 1 1 d . . . . .
H69A H 0.427597 0.212089 0.671115 0.043 Uiso 1 1 calc R U . . .
H69B H 0.358682 0.221649 0.574271 0.043 Uiso 1 1 calc R U . . .
C70 C 0.52161(13) 0.18444(5) 0.58952(12) 0.0319(4) Uani 1 1 d . . . . .
C71 C 0.48027(15) 0.15828(6) 0.63342(14) 0.0388(5) Uani 1 1 d . . . . .
H71A H 0.415057 0.163146 0.619509 0.058 Uiso 1 1 calc R U . . .
H71B H 0.511815 0.159124 0.697364 0.058 Uiso 1 1 calc R U . . .
H71C H 0.487285 0.135722 0.611672 0.058 Uiso 1 1 calc R U . . .
C72 C 0.59439(13) 0.17388(5) 0.55791(12) 0.0315(4) Uani 1 1 d . . . . .
C73 C 0.63747(15) 0.14231(5) 0.58561(13) 0.0371(5) Uani 1 1 d . . . . .
H73 H 0.619298 0.129128 0.625679 0.045 Uiso 1 1 calc R U . . .
C74 C 0.70406(15) 0.13006(5) 0.55707(14) 0.0379(5) Uani 1 1 d . . . . .
C75 C 0.72856(14) 0.15029(5) 0.49757(13) 0.0349(5) Uani 1 1 d . . . . .
H75 H 0.773858 0.141839 0.476119 0.042 Uiso 1 1 calc R U . . .
C76 C 0.69161(13) 0.18141(5) 0.46828(12) 0.0302(4) Uani 1 1 d . . . . .
C77 C 0.62222(12) 0.19409(5) 0.49931(12) 0.0277(4) Uani 1 1 d . . . . .
C78 C 0.72379(13) 0.20202(5) 0.40405(13) 0.0320(4) Uani 1 1 d . . . . .
C79 C 0.80212(15) 0.18415(6) 0.38360(16) 0.0433(5) Uani 1 1 d . . . . .
H79A H 0.780007 0.162568 0.354233 0.065 Uiso 1 1 calc R U . . .
H79B H 0.853263 0.180039 0.438645 0.065 Uiso 1 1 calc R U . . .
H79C H 0.822827 0.198501 0.344938 0.065 Uiso 1 1 calc R U . . .
C80 C 0.75999(14) 0.23636(5) 0.44450(15) 0.0369(5) Uani 1 1 d . . . . .
H80A H 0.779238 0.249528 0.402778 0.055 Uiso 1 1 calc R U . . .
H80B H 0.812420 0.233027 0.498994 0.055 Uiso 1 1 calc R U . . .
H80C H 0.711529 0.248529 0.457659 0.055 Uiso 1 1 calc R U . . .
C81 C 0.64508(14) 0.20689(6) 0.31586(14) 0.0381(5) Uani 1 1 d . . . . .
H81A H 0.666549 0.220424 0.276269 0.057 Uiso 1 1 calc R U . . .
H81B H 0.594176 0.218560 0.325987 0.057 Uiso 1 1 calc R U . . .
H81C H 0.624283 0.184792 0.289044 0.057 Uiso 1 1 calc R U . . .
C82 C 0.75238(17) 0.09632(6) 0.58640(16) 0.0487(6) Uani 1 1 d . . . . .
C83 C 0.7377(2) 0.07352(7) 0.50627(19) 0.0675(8) Uani 1 1 d . . . . .
H83A H 0.672096 0.069210 0.477075 0.101 Uiso 1 1 calc R U . . .
H83B H 0.769827 0.052054 0.525484 0.101 Uiso 1 1 calc R U . . .
H83C H 0.761828 0.084700 0.464979 0.101 Uiso 1 1 calc R U . . .
C84 C 0.7155(2) 0.07745(7) 0.64958(19) 0.0666(8) Uani 1 1 d . . . . .
H84A H 0.649808 0.073263 0.620467 0.100 Uiso 1 1 calc R U . . .
H84B H 0.725390 0.091156 0.702481 0.100 Uiso 1 1 calc R U . . .
H84C H 0.747703 0.055857 0.666212 0.100 Uiso 1 1 calc R U . . .
C85 C 0.85510(19) 0.10265(8) 0.6321(2) 0.0735(9) Uani 1 1 d . . . . .
H85A H 0.879706 0.113515 0.590781 0.110 Uiso 1 1 calc R U . . .
H85B H 0.886494 0.081086 0.651732 0.110 Uiso 1 1 calc R U . . .
H85C H 0.864830 0.117413 0.683174 0.110 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 1.8274(13) . ?
Ni1 N2 1.8415(15) . ?
Ni1 N1 1.8627(15) . ?
Ni1 O2 1.8712(12) . ?
N1 C15 1.298(2) . ?
N1 C17 1.477(2) . ?
O1 C1 1.310(2) . ?
C1 C6 1.418(3) . ?
C1 C2 1.434(3) . ?
Ni2 O4 1.8360(13) . ?
Ni2 N3 1.8413(16) . ?
Ni2 O3 1.8537(13) . ?
Ni2 N4 1.8614(16) . ?
N2 C21 1.284(2) . ?
N2 C18 1.492(2) . ?
O2 C27 1.307(2) . ?
C2 C3 1.374(3) . ?
C2 C7 1.533(3) . ?
C3 C4 1.407(3) . ?
C3 H3 0.9500 . ?
O3 C55 1.310(2) . ?
N3 C65 1.285(3) . ?
N3 C66 1.489(2) . ?
C4 C5 1.357(3) . ?
C4 C11 1.537(3) . ?
O4 C77 1.314(2) . ?
N4 C70 1.296(3) . ?
N4 C69 1.483(2) . ?
C5 C6 1.415(3) . ?
C5 H5 0.9500 . ?
O5 C50 1.384(2) . ?
O5 C37 1.385(2) . ?
C6 C15 1.451(3) . ?
C7 C9 1.533(3) . ?
C7 C10 1.536(4) . ?
C7 C8 1.538(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C13 C11 1.535(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C12 C11 1.513(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 C14 1.522(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.513(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.513(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C20 1.521(3) . ?
C18 C19 1.524(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.432(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.403(3) . ?
C22 C27 1.424(3) . ?
C23 C24 1.372(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.406(3) . ?
C24 C32 1.484(3) . ?
C25 C26 1.381(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.439(2) . ?
C26 C28 1.537(3) . ?
C29 C28 1.527(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C28 C30 1.528(3) . ?
C28 C31 1.536(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.392(3) . ?
C32 C37 1.403(3) . ?
C33 C34 1.391(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.377(3) . ?
C34 C38 1.533(3) . ?
C35 C36 1.397(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.376(3) . ?
C36 C42 1.525(3) . ?
C38 C39 1.513(4) . ?
C38 C40 1.529(4) . ?
C38 C41 1.531(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C45 1.524(3) . ?
C42 C44 1.533(3) . ?
C42 C43 1.534(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.386(3) . ?
C45 C50 1.391(3) . ?
C46 C47 1.388(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.378(3) . ?
C47 C51 1.535(3) . ?
C48 C49 1.393(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.407(3) . ?
C49 C58 1.487(3) . ?
C51 C54 1.523(4) . ?
C51 C53 1.531(3) . ?
C51 C52 1.532(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C60 1.426(2) . ?
C55 C56 1.429(3) . ?
C56 C57 1.379(3) . ?
C56 C61 1.538(3) . ?
C57 C58 1.419(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.368(3) . ?
C59 C60 1.404(3) . ?
C59 H59 0.9500 . ?
C60 C65 1.426(3) . ?
C61 C64 1.529(3) . ?
C61 C63 1.531(3) . ?
C61 C62 1.535(3) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65 0.9500 . ?
C66 C69 1.505(3) . ?
C66 C67 1.525(3) . ?
C66 C68 1.528(3) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C72 1.459(3) . ?
C70 C71 1.521(3) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.415(3) . ?
C72 C77 1.420(3) . ?
C73 C74 1.364(3) . ?
C73 H73 0.9500 . ?
C74 C75 1.405(3) . ?
C74 C82 1.525(3) . ?
C75 C76 1.372(3) . ?
C75 H75 0.9500 . ?
C76 C77 1.433(3) . ?
C76 C78 1.538(3) . ?
C78 C80 1.529(3) . ?
C78 C81 1.536(3) . ?
C78 C79 1.544(3) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C83 1.531(4) . ?
C82 C85 1.531(4) . ?
C82 C84 1.532(3) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 N2 176.25(7) . . ?
O1 Ni1 N1 93.99(6) . . ?
N2 Ni1 N1 86.66(7) . . ?
O1 Ni1 O2 85.59(6) . . ?
N2 Ni1 O2 94.07(6) . . ?
N1 Ni1 O2 175.25(6) . . ?
C15 N1 C17 119.76(16) . . ?
C15 N1 Ni1 128.21(14) . . ?
C17 N1 Ni1 111.61(12) . . ?
C1 O1 Ni1 128.49(13) . . ?
O1 C1 C6 122.88(18) . . ?
O1 C1 C2 118.34(17) . . ?
C6 C1 C2 118.76(17) . . ?
O4 Ni2 N3 179.44(7) . . ?
O4 Ni2 O3 85.85(6) . . ?
N3 Ni2 O3 93.60(6) . . ?
O4 Ni2 N4 93.47(7) . . ?
N3 Ni2 N4 87.08(7) . . ?
O3 Ni2 N4 178.35(7) . . ?
C21 N2 C18 120.08(16) . . ?
C21 N2 Ni1 126.47(13) . . ?
C18 N2 Ni1 113.44(12) . . ?
C27 O2 Ni1 128.47(11) . . ?
C3 C2 C1 118.21(19) . . ?
C3 C2 C7 121.44(19) . . ?
C1 C2 C7 120.34(18) . . ?
C2 C3 C4 124.1(2) . . ?
C2 C3 H3 118.0 . . ?
C4 C3 H3 118.0 . . ?
C55 O3 Ni2 128.82(12) . . ?
C65 N3 C66 120.82(16) . . ?
C65 N3 Ni2 126.66(13) . . ?
C66 N3 Ni2 112.50(12) . . ?
C5 C4 C3 116.91(19) . . ?
C5 C4 C11 123.2(2) . . ?
C3 C4 C11 119.9(2) . . ?
C77 O4 Ni2 127.65(12) . . ?
C70 N4 C69 120.21(16) . . ?
C70 N4 Ni2 128.79(14) . . ?
C69 N4 Ni2 110.86(13) . . ?
C4 C5 C6 123.04(19) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C50 O5 C37 119.58(15) . . ?
C5 C6 C1 118.93(18) . . ?
C5 C6 C15 118.90(17) . . ?
C1 C6 C15 122.15(17) . . ?
C2 C7 C9 112.04(19) . . ?
C2 C7 C10 110.0(2) . . ?
C9 C7 C10 106.9(2) . . ?
C2 C7 C8 108.9(2) . . ?
C9 C7 C8 107.6(2) . . ?
C10 C7 C8 111.5(2) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C12 C11 C14 111.6(3) . . ?
C12 C11 C13 108.1(2) . . ?
C14 C11 C13 106.5(2) . . ?
C12 C11 C4 109.7(2) . . ?
C14 C11 C4 109.5(2) . . ?
C13 C11 C4 111.4(2) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C6 122.38(17) . . ?
N1 C15 C16 119.73(18) . . ?
C6 C15 C16 117.88(17) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 C18 108.33(15) . . ?
N1 C17 H17A 110.0 . . ?
C18 C17 H17A 110.0 . . ?
N1 C17 H17B 110.0 . . ?
C18 C17 H17B 110.0 . . ?
H17A C17 H17B 108.4 . . ?
N2 C18 C17 103.44(14) . . ?
N2 C18 C20 108.25(15) . . ?
C17 C18 C20 110.68(16) . . ?
N2 C18 C19 113.94(15) . . ?
C17 C18 C19 109.90(16) . . ?
C20 C18 C19 110.43(16) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C22 125.87(17) . . ?
N2 C21 H21 117.1 . . ?
C22 C21 H21 117.1 . . ?
C23 C22 C27 121.90(17) . . ?
C23 C22 C21 116.28(17) . . ?
C27 C22 C21 121.71(17) . . ?
C24 C23 C22 121.09(18) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 116.73(17) . . ?
C23 C24 C32 123.03(18) . . ?
C25 C24 C32 120.02(17) . . ?
C26 C25 C24 125.43(18) . . ?
C26 C25 H25 117.3 . . ?
C24 C25 H25 117.3 . . ?
C25 C26 C27 117.52(17) . . ?
C25 C26 C28 120.47(16) . . ?
C27 C26 C28 121.96(16) . . ?
O2 C27 C22 122.00(16) . . ?
O2 C27 C26 120.82(16) . . ?
C22 C27 C26 117.18(16) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C29 C28 C30 109.34(18) . . ?
C29 C28 C31 107.15(18) . . ?
C30 C28 C31 107.32(18) . . ?
C29 C28 C26 111.56(16) . . ?
C30 C28 C26 108.97(16) . . ?
C31 C28 C26 112.36(16) . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C37 117.44(18) . . ?
C33 C32 C24 118.71(17) . . ?
C37 C32 C24 123.85(17) . . ?
C34 C33 C32 123.08(19) . . ?
C34 C33 H33 118.5 . . ?
C32 C33 H33 118.5 . . ?
C35 C34 C33 116.77(18) . . ?
C35 C34 C38 123.17(19) . . ?
C33 C34 C38 120.06(19) . . ?
C34 C35 C36 122.92(19) . . ?
C34 C35 H35 118.5 . . ?
C36 C35 H35 118.5 . . ?
C37 C36 C35 118.34(18) . . ?
C37 C36 C42 122.25(17) . . ?
C35 C36 C42 119.39(17) . . ?
C36 C37 O5 122.69(17) . . ?
C36 C37 C32 121.42(17) . . ?
O5 C37 C32 115.87(16) . . ?
C39 C38 C40 108.1(2) . . ?
C39 C38 C41 109.3(2) . . ?
C40 C38 C41 108.2(2) . . ?
C39 C38 C34 109.8(2) . . ?
C40 C38 C34 109.7(2) . . ?
C41 C38 C34 111.74(19) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C45 C42 C36 110.49(16) . . ?
C45 C42 C44 109.53(17) . . ?
C36 C42 C44 109.39(17) . . ?
C45 C42 C43 108.51(17) . . ?
C36 C42 C43 108.91(17) . . ?
C44 C42 C43 110.00(18) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C50 117.97(18) . . ?
C46 C45 C42 119.91(18) . . ?
C50 C45 C42 122.12(17) . . ?
C45 C46 C47 123.10(19) . . ?
C45 C46 H46 118.4 . . ?
C47 C46 H46 118.4 . . ?
C48 C47 C46 116.62(19) . . ?
C48 C47 C51 122.68(19) . . ?
C46 C47 C51 120.69(19) . . ?
C47 C48 C49 123.91(19) . . ?
C47 C48 H48 118.0 . . ?
C49 C48 H48 118.0 . . ?
C48 C49 C50 116.72(18) . . ?
C48 C49 C58 118.07(17) . . ?
C50 C49 C58 125.20(18) . . ?
O5 C50 C45 122.12(17) . . ?
O5 C50 C49 116.22(17) . . ?
C45 C50 C49 121.63(18) . . ?
C54 C51 C53 110.0(2) . . ?
C54 C51 C52 108.0(2) . . ?
C53 C51 C52 108.2(2) . . ?
C54 C51 C47 108.92(19) . . ?
C53 C51 C47 109.38(18) . . ?
C52 C51 C47 112.28(19) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O3 C55 C60 122.33(17) . . ?
O3 C55 C56 120.05(16) . . ?
C60 C55 C56 117.61(17) . . ?
C57 C56 C55 117.54(17) . . ?
C57 C56 C61 120.69(17) . . ?
C55 C56 C61 121.63(17) . . ?
C56 C57 C58 125.50(19) . . ?
C56 C57 H57 117.3 . . ?
C58 C57 H57 117.3 . . ?
C59 C58 C57 116.00(18) . . ?
C59 C58 C49 124.98(18) . . ?
C57 C58 C49 118.63(18) . . ?
C58 C59 C60 121.75(18) . . ?
C58 C59 H59 119.1 . . ?
C60 C59 H59 119.1 . . ?
C59 C60 C65 117.33(17) . . ?
C59 C60 C55 121.42(18) . . ?
C65 C60 C55 120.75(18) . . ?
C64 C61 C63 107.51(17) . . ?
C64 C61 C62 107.05(18) . . ?
C63 C61 C62 110.54(17) . . ?
C64 C61 C56 111.96(17) . . ?
C63 C61 C56 111.55(16) . . ?
C62 C61 C56 108.15(16) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N3 C65 C60 125.92(18) . . ?
N3 C65 H65 117.0 . . ?
C60 C65 H65 117.0 . . ?
N3 C66 C69 103.78(16) . . ?
N3 C66 C67 113.76(16) . . ?
C69 C66 C67 110.43(18) . . ?
N3 C66 C68 107.60(16) . . ?
C69 C66 C68 110.28(18) . . ?
C67 C66 C68 110.75(18) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N4 C69 C66 107.70(15) . . ?
N4 C69 H69A 110.2 . . ?
C66 C69 H69A 110.2 . . ?
N4 C69 H69B 110.2 . . ?
C66 C69 H69B 110.2 . . ?
H69A C69 H69B 108.5 . . ?
N4 C70 C72 121.73(18) . . ?
N4 C70 C71 119.74(18) . . ?
C72 C70 C71 118.52(18) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C72 C77 119.18(18) . . ?
C73 C72 C70 118.84(18) . . ?
C77 C72 C70 121.98(18) . . ?
C74 C73 C72 122.62(19) . . ?
C74 C73 H73 118.7 . . ?
C72 C73 H73 118.7 . . ?
C73 C74 C75 116.83(19) . . ?
C73 C74 C82 123.8(2) . . ?
C75 C74 C82 119.34(19) . . ?
C76 C75 C74 124.56(19) . . ?
C76 C75 H75 117.7 . . ?
C74 C75 H75 117.7 . . ?
C75 C76 C77 118.03(18) . . ?
C75 C76 C78 120.91(17) . . ?
C77 C76 C78 121.07(17) . . ?
O4 C77 C72 122.74(17) . . ?
O4 C77 C76 118.45(16) . . ?
C72 C77 C76 118.77(17) . . ?
C80 C78 C81 110.03(17) . . ?
C80 C78 C76 109.90(16) . . ?
C81 C78 C76 110.68(16) . . ?
C80 C78 C79 107.36(17) . . ?
C81 C78 C79 106.98(17) . . ?
C76 C78 C79 111.81(17) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C78 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C78 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C74 C82 C83 109.9(2) . . ?
C74 C82 C85 109.0(2) . . ?
C83 C82 C85 109.1(2) . . ?
C74 C82 C84 112.1(2) . . ?
C83 C82 C84 107.4(2) . . ?
C85 C82 C84 109.2(2) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C82 C85 H85A 109.5 . . ?
C82 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C82 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?

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

data_Compound_4
_database_code_depnum_ccdc_archive 'CCDC 1579267'
_audit_update_record             
;
2017-10-11 deposited with the CCDC.
2018-01-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_Compound_4          
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Weakly diffracting crystal
;
_vrf_PLAT220_Compound_4          
;
PROBLEM: Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range        3.5 Ratio
RESPONSE: Disordered t-butyl group
;
_vrf_PLAT242_Compound_4          
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C65 Check
RESPONSE: Disordered t-butyl group
;
_vrf_PLAT244_Compound_4          
;
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of        C70 Check
RESPONSE: Disordered t-butyl group
;
_vrf_PLAT413_Compound_4          
;
PROBLEM: Short Inter XH3 .. XHn     H54C   ..  H72B    ..       2.05 Ang.
RESPONSE: Disordered t-butyl group
;
# Added during the CSD deposition process: Wednesday 11 October 2017 06:03 AM
# end Validation Reply Form

#===============================================================================
# 5. CHEMICAL DATA

_chemical_formula_sum            'C72 H96 N6 Ni2 O4'
_chemical_formula_moiety         'C72 H96 N6 Ni2 O4'
_chemical_formula_weight         1226.96
#=============================================================
# 6. CRYSTAL DATA

_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                   11.4567(7)
_cell_length_b                   13.1358(10)
_cell_length_c                   25.5529(16)
_cell_angle_alpha                82.482(5)
_cell_angle_beta                 89.480(4)
_cell_angle_gamma                67.190(5)
_cell_volume                     3510.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9866
_cell_measurement_theta_min      3.49
_cell_measurement_theta_max      62.74

_exptl_crystal_description       plate
_exptl_crystal_colour            'light brown'
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?

_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_meas      ?
# Non-dispersive F(000): 
_exptl_crystal_F_000             1316
_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   '(Sheldrick , 1996)'
_exptl_absorpt_correction_T_min  0.6438
_exptl_absorpt_correction_T_max  0.7523

#=============================================================================
# 7. EXPERIMENTAL DATA

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_source                   
'Microfocus sealed X-ray tub fitted with HELIOS multilayer optics'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_ambient_temperature      150(2)
_diffrn_reflns_number            50257
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_theta_min         1.746
_diffrn_reflns_theta_max         61.164
_diffrn_reflns_theta_full        61.164
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29


#==========================================================================
# 8. REFINEMENT DATA


# The values actually used during refinement 
# The I/u(I) cutoff below was used for refinement as 
# well as the _gt R-factors: 
_reflns_number_total             10599
_reflns_number_gt                7887
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1240P)²+0.1324P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .



_refine_ls_number_reflns         10599
_refine_ls_number_parameters     842
_refine_ls_number_restraints     850
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0599
_refine_ls_wR_factor_ref         0.1848
_refine_ls_wR_factor_gt          0.1685
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000







_refine_diff_density_max         0.772
_refine_diff_density_min         -0.548

#========================================================== 
# 9. General computing 

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2013)'
_computing_cell_refinement       'Bruker SAINT (Bruker, 2013)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL-2014/7 (Sheldrick, 2015), Shelxle (Hübschle et al., 2011)'


#===================================================================
# 10.  ATOMIC COORDINATES AND THERMAL PARAMETERS

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.23036(5) 0.44182(4) 0.53102(2) 0.03637(18) Uani 1 1 d . . . . .
C1 C 0.0837(3) 0.4627(3) 0.62238(12) 0.0385(7) Uani 1 1 d . . . . .
Ni2 Ni 0.87337(5) 0.14859(5) 0.05280(2) 0.04310(19) Uani 1 1 d . . . . .
C2 C 0.0726(3) 0.4184(3) 0.67561(13) 0.0428(7) Uani 1 1 d . . . . .
O1 O 0.1705(2) 0.40031(18) 0.59345(8) 0.0419(5) Uani 1 1 d . . . . .
O2 O 0.36546(19) 0.30486(18) 0.54396(8) 0.0404(5) Uani 1 1 d . . . . .
O3 O 0.7691(2) 0.1330(2) 0.10673(8) 0.0454(6) Uani 1 1 d . . . . .
C3 C -0.0173(3) 0.4857(3) 0.70577(14) 0.0491(8) Uani 1 1 d . . . . .
H3 H -0.023349 0.455814 0.741132 0.059 Uiso 1 1 calc R U . . .
O4 O 0.7382(2) 0.1738(2) 0.00791(8) 0.0510(6) Uani 1 1 d . . . . .
C4 C -0.1003(3) 0.5950(3) 0.68791(14) 0.0522(9) Uani 1 1 d . . . . .
N1 N 0.0930(2) 0.5779(2) 0.51817(10) 0.0394(6) Uani 1 1 d . . . . .
N2 N 0.2890(2) 0.4801(2) 0.46704(10) 0.0372(6) Uani 1 1 d . . . . .
N3 N 1.0039(2) 0.1346(3) 0.09900(10) 0.0479(7) Uani 1 1 d . . . . .
N4 N 0.9819(2) 0.1485(3) -0.00154(10) 0.0441(7) Uani 1 1 d . . . . .
N5 N 0.7901(10) 0.3671(10) 0.3071(6) 0.263(6) Uani 1 1 d D U . . .
C5 C -0.0920(3) 0.6345(3) 0.63631(14) 0.0517(9) Uani 1 1 d . . . . .
H5 H -0.149055 0.707682 0.622659 0.062 Uiso 1 1 calc R U . . .
N6 N 0.7092(17) 0.477(2) -0.0904(10) 0.260(9) Uani 0.5 1 d D U P . .
C6 C -0.0032(3) 0.5721(3) 0.60253(13) 0.0438(7) Uani 1 1 d . . . . .
C7 C 0.1596(3) 0.2992(3) 0.69826(13) 0.0488(8) Uani 1 1 d . . . . .
N7 N 0.8452(15) 0.4318(18) 0.1857(9) 0.257(10) Uani 0.5 1 d D U P . .
C8 C 0.1349(4) 0.2167(3) 0.66733(16) 0.0569(9) Uani 1 1 d . . . . .
H8A H 0.193561 0.140623 0.680644 0.085 Uiso 1 1 calc R U . . .
H8B H 0.147821 0.233786 0.629768 0.085 Uiso 1 1 calc R U . . .
H8C H 0.047442 0.222830 0.671778 0.085 Uiso 1 1 calc R U . . .
C10 C 0.1353(4) 0.2685(4) 0.75625(16) 0.0753(13) Uani 1 1 d . . . . .
H10A H 0.193428 0.191881 0.768935 0.113 Uiso 1 1 calc R U . . .
H10B H 0.047624 0.274413 0.759093 0.113 Uiso 1 1 calc R U . . .
H10C H 0.149434 0.319626 0.777725 0.113 Uiso 1 1 calc R U . . .
C9 C 0.2982(3) 0.2861(4) 0.69621(15) 0.0594(10) Uani 1 1 d . . . . .
H9A H 0.353453 0.208990 0.709704 0.089 Uiso 1 1 calc R U . . .
H9B H 0.312190 0.336749 0.718002 0.089 Uiso 1 1 calc R U . . .
H9C H 0.317739 0.304045 0.659594 0.089 Uiso 1 1 calc R U . . .
C11 C -0.1986(4) 0.6670(4) 0.72338(16) 0.0637(10) Uani 1 1 d . . . . .
C12 C -0.1877(5) 0.6096(5) 0.77976(19) 0.0993(18) Uani 1 1 d . . . . .
H12A H -0.252384 0.658740 0.800599 0.149 Uiso 1 1 calc R U . . .
H12B H -0.103383 0.593090 0.795297 0.149 Uiso 1 1 calc R U . . .
H12C H -0.200439 0.540022 0.779774 0.149 Uiso 1 1 calc R U . . .
C13 C -0.1797(4) 0.7748(4) 0.7249(2) 0.0767(13) Uani 1 1 d . . . . .
H13A H -0.242822 0.821398 0.747088 0.115 Uiso 1 1 calc R U . . .
H13B H -0.189611 0.814724 0.688969 0.115 Uiso 1 1 calc R U . . .
H13C H -0.094413 0.757697 0.739568 0.115 Uiso 1 1 calc R U . . .
C15 C -0.0011(3) 0.6218(3) 0.54828(13) 0.0421(7) Uani 1 1 d . . . . .
C14 C -0.3318(4) 0.6924(4) 0.7000(2) 0.0783(13) Uani 1 1 d . . . . .
H14A H -0.395698 0.738022 0.722319 0.118 Uiso 1 1 calc R U . . .
H14B H -0.342572 0.622312 0.698699 0.118 Uiso 1 1 calc R U . . .
H14C H -0.342008 0.733008 0.664263 0.118 Uiso 1 1 calc R U . . .
C16 C -0.1126(3) 0.7268(3) 0.52627(15) 0.0546(9) Uani 1 1 d . . . . .
H16A H -0.188940 0.729323 0.544656 0.082 Uiso 1 1 calc R U . . .
H16B H -0.125943 0.726912 0.488436 0.082 Uiso 1 1 calc R U . . .
H16C H -0.095142 0.792265 0.531493 0.082 Uiso 1 1 calc R U . . .
C17 C 0.0911(3) 0.6334(3) 0.46389(12) 0.0439(7) Uani 1 1 d . . . . .
H17A H 0.050753 0.715346 0.462968 0.053 Uiso 1 1 calc R U . . .
H17B H 0.041267 0.610959 0.439718 0.053 Uiso 1 1 calc R U . . .
C18 C 0.2254(3) 0.6006(3) 0.44626(12) 0.0445(8) Uani 1 1 d . . . . .
C19 C 0.2947(4) 0.6603(4) 0.47346(17) 0.0656(11) Uani 1 1 d . . . . .
H19A H 0.253700 0.740850 0.462204 0.098 Uiso 1 1 calc R U . . .
H19B H 0.383349 0.633432 0.463630 0.098 Uiso 1 1 calc R U . . .
H19C H 0.291121 0.644678 0.511875 0.098 Uiso 1 1 calc R U . . .
C20 C 0.2241(4) 0.6272(3) 0.38618(14) 0.0605(10) Uani 1 1 d . . . . .
H20A H 0.168904 0.705467 0.375157 0.091 Uiso 1 1 calc R U . . .
H20B H 0.192133 0.579156 0.369679 0.091 Uiso 1 1 calc R U . . .
H20C H 0.310335 0.613887 0.375186 0.091 Uiso 1 1 calc R U . . .
C21 C 0.3800(3) 0.4161(3) 0.44197(12) 0.0416(7) Uani 1 1 d . . . . .
H21 H 0.394342 0.446659 0.407921 0.050 Uiso 1 1 calc R U . . .
C22 C 0.4615(3) 0.3036(3) 0.46042(11) 0.0387(7) Uani 1 1 d . . . . .
C23 C 0.5613(3) 0.2495(3) 0.42844(12) 0.0410(7) Uani 1 1 d . . . . .
H23 H 0.564157 0.284719 0.393798 0.049 Uiso 1 1 calc R U . . .
C24 C 0.6539(3) 0.1480(3) 0.44595(11) 0.0389(7) Uani 1 1 d . . . . .
C25 C 0.6425(3) 0.0978(3) 0.49688(12) 0.0392(7) Uani 1 1 d . . . . .
H25 H 0.705720 0.026518 0.509355 0.047 Uiso 1 1 calc R U . . .
C28 C 0.5438(3) 0.0841(3) 0.58522(13) 0.0465(8) Uani 1 1 d . . . . .
C27 C 0.4524(3) 0.2534(3) 0.51243(11) 0.0353(7) Uani 1 1 d . . . . .
C26 C 0.5460(3) 0.1447(3) 0.53002(11) 0.0379(7) Uani 1 1 d . . . . .
C29 C 0.6367(4) -0.0384(4) 0.59150(17) 0.0776(14) Uani 1 1 d . . . . .
H29A H 0.625381 -0.076855 0.625482 0.116 Uiso 1 1 calc R U . . .
H29B H 0.723825 -0.042154 0.590298 0.116 Uiso 1 1 calc R U . . .
H29C H 0.620359 -0.074327 0.562740 0.116 Uiso 1 1 calc R U . . .
C30 C 0.5810(4) 0.1436(4) 0.62572(13) 0.0579(10) Uani 1 1 d . . . . .
H30A H 0.578312 0.107170 0.661450 0.087 Uiso 1 1 calc R U . . .
H30B H 0.521585 0.221778 0.622002 0.087 Uiso 1 1 calc R U . . .
H30C H 0.667035 0.140048 0.619640 0.087 Uiso 1 1 calc R U . . .
C32 C 0.7661(3) 0.0953(3) 0.41423(12) 0.0399(7) Uani 1 1 d . . . . .
C31 C 0.4128(4) 0.0824(3) 0.59559(14) 0.0535(9) Uani 1 1 d . . . . .
H31A H 0.414710 0.040840 0.630572 0.080 Uiso 1 1 calc R U . . .
H31B H 0.389603 0.046165 0.568575 0.080 Uiso 1 1 calc R U . . .
H31C H 0.350183 0.158967 0.594272 0.080 Uiso 1 1 calc R U . . .
C33 C 0.8858(3) 0.0371(3) 0.43819(13) 0.0524(9) Uani 1 1 d . . . . .
H33 H 0.896625 0.028272 0.475558 0.063 Uiso 1 1 calc R U . . .
C34 C 0.9897(3) -0.0083(4) 0.40811(13) 0.0577(10) Uani 1 1 d . . . . .
H34 H 1.071038 -0.048590 0.425092 0.069 Uiso 1 1 calc R U . . .
C35 C 0.9764(3) 0.0044(3) 0.35375(13) 0.0499(9) Uani 1 1 d . . . . .
H35 H 1.048873 -0.025568 0.333537 0.060 Uiso 1 1 calc R U . . .
C36 C 0.8572(3) 0.0611(3) 0.32841(11) 0.0388(7) Uani 1 1 d . . . . .
C37 C 0.7540(3) 0.1060(3) 0.35923(12) 0.0393(7) Uani 1 1 d . . . . .
H37 H 0.672447 0.145448 0.342308 0.047 Uiso 1 1 calc R U . . .
C38 C 0.7936(3) 0.1100(3) 0.15771(11) 0.0398(7) Uani 1 1 d . . . . .
C39 C 0.7039(3) 0.0882(3) 0.19256(11) 0.0382(7) Uani 1 1 d . . . . .
C40 C 0.7306(3) 0.0729(3) 0.24631(11) 0.0395(7) Uani 1 1 d . . . . .
H40 H 0.669951 0.060781 0.269102 0.047 Uiso 1 1 calc R U . . .
C44 C 0.5817(3) 0.0843(3) 0.17022(12) 0.0439(8) Uani 1 1 d . . . . .
C43 C 0.9076(3) 0.1053(3) 0.18124(12) 0.0437(8) Uani 1 1 d . . . . .
C42 C 0.9282(3) 0.0884(3) 0.23650(12) 0.0436(8) Uani 1 1 d . . . . .
H42 H 1.005043 0.086881 0.250959 0.052 Uiso 1 1 calc R U . . .
C41 C 0.8399(3) 0.0740(3) 0.26989(12) 0.0390(7) Uani 1 1 d . . . . .
C45 C 0.4994(3) 0.2000(4) 0.14248(15) 0.0571(9) Uani 1 1 d . . . . .
H45A H 0.419887 0.199334 0.129048 0.086 Uiso 1 1 calc R U . . .
H45B H 0.544501 0.220968 0.112974 0.086 Uiso 1 1 calc R U . . .
H45C H 0.480898 0.254034 0.167576 0.086 Uiso 1 1 calc R U . . .
C47 C 0.5066(3) 0.0506(4) 0.21423(14) 0.0553(10) Uani 1 1 d . . . . .
H47A H 0.430487 0.047112 0.198731 0.083 Uiso 1 1 calc R U . . .
H47B H 0.481789 0.105772 0.238887 0.083 Uiso 1 1 calc R U . . .
H47C H 0.559422 -0.022779 0.233197 0.083 Uiso 1 1 calc R U . . .
C46 C 0.6125(3) -0.0018(4) 0.13199(14) 0.0532(9) Uani 1 1 d . . . . .
H46A H 0.533725 -0.004433 0.118929 0.080 Uiso 1 1 calc R U . . .
H46B H 0.666780 -0.075312 0.150342 0.080 Uiso 1 1 calc R U . . .
H46C H 0.656817 0.019138 0.102162 0.080 Uiso 1 1 calc R U . . .
C48 C 1.0037(3) 0.1208(3) 0.14951(13) 0.0509(9) Uani 1 1 d . . . . .
H48 H 1.075403 0.121052 0.167800 0.061 Uiso 1 1 calc R U . . .
C49 C 1.1113(4) 0.1542(4) 0.07241(14) 0.0609(10) Uani 1 1 d . . . . .
C50 C 1.2384(4) 0.0865(5) 0.10155(16) 0.0885(17) Uani 1 1 d . . . . .
H50A H 1.306906 0.084488 0.077923 0.133 Uiso 1 1 calc R U . . .
H50B H 1.244683 0.010389 0.113102 0.133 Uiso 1 1 calc R U . . .
H50C H 1.245624 0.121138 0.132440 0.133 Uiso 1 1 calc R U . . .
C52 C 1.1137(3) 0.1158(4) 0.01898(13) 0.0541(9) Uani 1 1 d . . . . .
H52A H 1.159072 0.150432 -0.005823 0.065 Uiso 1 1 calc R U . . .
H52B H 1.158980 0.033851 0.022303 0.065 Uiso 1 1 calc R U . . .
C51 C 1.0787(5) 0.2789(5) 0.06647(19) 0.0881(15) Uani 1 1 d . . . . .
H51A H 1.147265 0.295385 0.049154 0.132 Uiso 1 1 calc R U . . .
H51B H 1.068052 0.303461 0.101451 0.132 Uiso 1 1 calc R U . . .
H51C H 0.999652 0.318407 0.044992 0.132 Uiso 1 1 calc R U . . .
C53 C 0.9605(3) 0.1571(3) -0.05227(12) 0.0446(8) Uani 1 1 d . . . . .
C54 C 1.0696(4) 0.1375(4) -0.08872(14) 0.0640(11) Uani 1 1 d . . . . .
H54A H 1.056240 0.101731 -0.118182 0.096 Uiso 1 1 calc R U . . .
H54B H 1.149011 0.088984 -0.069113 0.096 Uiso 1 1 calc R U . . .
H54C H 1.074133 0.208987 -0.102488 0.096 Uiso 1 1 calc DR U . . .
C55 C 0.8343(3) 0.1869(3) -0.07514(12) 0.0476(8) Uani 1 1 d . . . . .
C56 C 0.8153(3) 0.2074(4) -0.13107(13) 0.0547(9) Uani 1 1 d . . . . .
H56 H 0.886636 0.199091 -0.151944 0.066 Uiso 1 1 calc R U . . .
C57 C 0.7002(4) 0.2382(4) -0.15616(13) 0.0579(10) Uani 1 1 d . . . . .
C58 C 0.5968(3) 0.2511(4) -0.12388(13) 0.0575(10) Uani 1 1 d . . . . .
H58 H 0.515411 0.273258 -0.140686 0.069 Uiso 1 1 calc R U . . .
C59 C 0.6057(3) 0.2338(4) -0.06956(13) 0.0539(9) Uani 1 1 d . . . . .
C60 C 0.7292(3) 0.1972(3) -0.04373(12) 0.0455(8) Uani 1 1 d . . . . .
C61 C 0.4863(3) 0.2537(4) -0.03699(14) 0.0644(11) Uani 1 1 d . . . . .
C62 C 0.4740(4) 0.3409(5) -0.00073(19) 0.0852(14) Uani 1 1 d . . . . .
H62A H 0.395130 0.357638 0.018013 0.128 Uiso 1 1 calc R U . . .
H62B H 0.472856 0.409107 -0.021921 0.128 Uiso 1 1 calc R U . . .
H62C H 0.546260 0.311742 0.024952 0.128 Uiso 1 1 calc R U . . .
C63 C 0.4966(4) 0.1448(5) -0.00536(16) 0.0761(13) Uani 1 1 d . . . . .
H63A H 0.421657 0.157283 0.015721 0.114 Uiso 1 1 calc R U . . .
H63B H 0.572853 0.115370 0.018162 0.114 Uiso 1 1 calc R U . . .
H63C H 0.502081 0.091033 -0.029460 0.114 Uiso 1 1 calc R U . . .
C64 C 0.3651(4) 0.2952(6) -0.07303(18) 0.0933(17) Uani 1 1 d . . . . .
H64A H 0.291384 0.307035 -0.051248 0.140 Uiso 1 1 calc R U . . .
H64B H 0.371592 0.239440 -0.096102 0.140 Uiso 1 1 calc R U . . .
H64C H 0.355433 0.365627 -0.094660 0.140 Uiso 1 1 calc R U . . .
C65 C 0.6820(4) 0.2578(5) -0.21654(14) 0.0743(12) Uani 1 1 d . . . . .
C69 C 0.5786(11) 0.4796(8) 0.3498(5) 0.285(8) Uani 1 1 d D U . . .
H69A H 0.504250 0.470295 0.336137 0.427 Uiso 1 1 calc R U . . .
H69B H 0.566914 0.558095 0.342247 0.427 Uiso 1 1 calc R U . . .
H69C H 0.589101 0.456157 0.388094 0.427 Uiso 1 1 calc R U . . .
C70 C 0.6916(9) 0.4111(8) 0.3244(5) 0.237(6) Uani 1 1 d D U . . .
C71 C 0.8175(19) 0.455(3) -0.0834(10) 0.259(12) Uani 0.5 1 d D U P . .
C72 C 0.9545(17) 0.4242(18) -0.0875(10) 0.221(9) Uani 0.5 1 d D U P . .
H72A H 0.972273 0.491776 -0.094796 0.331 Uiso 0.5 1 calc R U P . .
H72B H 0.984320 0.379220 -0.116328 0.331 Uiso 0.5 1 calc DR U P . .
H72C H 0.998353 0.380824 -0.054219 0.331 Uiso 0.5 1 calc R U P . .
C73 C 0.7650(13) 0.4171(17) 0.1645(7) 0.185(8) Uani 0.5 1 d D U P . .
C74 C 0.6569(16) 0.4026(18) 0.1418(9) 0.229(10) Uani 0.5 1 d D U P . .
H74A H 0.672303 0.389252 0.105013 0.344 Uiso 0.5 1 calc R U P . .
H74B H 0.580221 0.470001 0.142957 0.344 Uiso 0.5 1 calc R U P . .
H74C H 0.645619 0.338664 0.162133 0.344 Uiso 0.5 1 calc R U P . .
C66 C 0.7791(14) 0.1629(14) -0.2411(4) 0.090(5) Uani 0.413(10) 1 d . . P A 1
H66A H 0.772166 0.181873 -0.279662 0.136 Uiso 0.413(10) 1 calc R U P A 1
H66B H 0.763526 0.094755 -0.231319 0.136 Uiso 0.413(10) 1 calc R U P A 1
H66C H 0.864439 0.150784 -0.228238 0.136 Uiso 0.413(10) 1 calc R U P A 1
C67 C 0.7159(13) 0.3618(12) -0.2353(4) 0.083(4) Uani 0.413(10) 1 d . . P A 1
H67A H 0.698502 0.383186 -0.273465 0.124 Uiso 0.413(10) 1 calc R U P A 1
H67B H 0.805962 0.342649 -0.227012 0.124 Uiso 0.413(10) 1 calc R U P A 1
H67C H 0.664448 0.424230 -0.216921 0.124 Uiso 0.413(10) 1 calc R U P A 1
C68 C 0.5581(11) 0.2799(13) -0.2377(3) 0.070(4) Uani 0.413(10) 1 d . . P A 1
H68A H 0.555666 0.298076 -0.276266 0.105 Uiso 0.413(10) 1 calc R U P A 1
H68B H 0.495752 0.342995 -0.222864 0.105 Uiso 0.413(10) 1 calc R U P A 1
H68C H 0.538119 0.213850 -0.228643 0.105 Uiso 0.413(10) 1 calc R U P A 1
C66A C 0.8043(10) 0.2413(14) -0.2438(3) 0.105(4) Uani 0.587(10) 1 d . U P A 2
H66D H 0.787195 0.258112 -0.282152 0.158 Uiso 0.587(10) 1 calc R U P A 2
H66E H 0.864131 0.163800 -0.234710 0.158 Uiso 0.587(10) 1 calc R U P A 2
H66F H 0.840836 0.291306 -0.232252 0.158 Uiso 0.587(10) 1 calc R U P A 2
C67A C 0.5800(10) 0.3687(13) -0.2349(4) 0.124(5) Uani 0.587(10) 1 d . . P A 2
H67D H 0.562252 0.375384 -0.272916 0.186 Uiso 0.587(10) 1 calc R U P A 2
H67E H 0.607614 0.427720 -0.227893 0.186 Uiso 0.587(10) 1 calc R U P A 2
H67F H 0.502994 0.376028 -0.215945 0.186 Uiso 0.587(10) 1 calc R U P A 2
C68A C 0.6406(13) 0.1600(13) -0.2302(3) 0.122(4) Uani 0.587(10) 1 d . U P A 2
H68D H 0.627877 0.166368 -0.268518 0.183 Uiso 0.587(10) 1 calc R U P A 2
H68E H 0.561381 0.166716 -0.213156 0.183 Uiso 0.587(10) 1 calc R U P A 2
H68F H 0.707185 0.087410 -0.217115 0.183 Uiso 0.587(10) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 1.832(2) . ?
Ni1 N2 1.845(2) . ?
Ni1 O2 1.854(2) . ?
Ni1 N1 1.859(3) . ?
C1 O1 1.311(4) . ?
C1 C6 1.422(5) . ?
C1 C2 1.433(4) . ?
Ni2 O4 1.832(2) . ?
Ni2 N3 1.851(3) . ?
Ni2 N4 1.855(3) . ?
Ni2 O3 1.859(2) . ?
C2 C3 1.376(5) . ?
C2 C7 1.531(5) . ?
O2 C27 1.306(4) . ?
O3 C38 1.306(4) . ?
C3 C4 1.397(5) . ?
C3 H3 0.9500 . ?
O4 C60 1.311(4) . ?
C4 C5 1.369(5) . ?
C4 C11 1.537(5) . ?
N1 C15 1.306(4) . ?
N1 C17 1.477(4) . ?
N2 C21 1.286(4) . ?
N2 C18 1.487(4) . ?
N3 C48 1.280(4) . ?
N3 C49 1.492(4) . ?
N4 C53 1.304(4) . ?
N4 C52 1.481(4) . ?
N5 C70 1.1645(10) . ?
C5 C6 1.405(5) . ?
C5 H5 0.9500 . ?
N6 C71 1.170(5) . ?
C6 C15 1.457(5) . ?
C7 C9 1.531(5) . ?
C7 C8 1.532(5) . ?
C7 C10 1.536(5) . ?
N7 C73 1.1608(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C13 1.517(6) . ?
C11 C12 1.519(6) . ?
C11 C14 1.538(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 C16 1.515(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.509(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C20 1.528(5) . ?
C18 C19 1.538(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.426(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.409(4) . ?
C22 C27 1.426(4) . ?
C23 C24 1.364(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.409(4) . ?
C24 C32 1.492(4) . ?
C25 C26 1.382(4) . ?
C25 H25 0.9500 . ?
C28 C31 1.530(5) . ?
C28 C30 1.531(5) . ?
C28 C26 1.532(4) . ?
C28 C29 1.534(5) . ?
C27 C26 1.430(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 C33 1.386(5) . ?
C32 C37 1.397(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C33 C34 1.384(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.380(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.394(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.389(4) . ?
C36 C41 1.489(4) . ?
C37 H37 0.9500 . ?
C38 C43 1.419(4) . ?
C38 C39 1.441(4) . ?
C39 C40 1.381(4) . ?
C39 C44 1.538(4) . ?
C40 C41 1.400(4) . ?
C40 H40 0.9500 . ?
C44 C45 1.523(5) . ?
C44 C46 1.527(5) . ?
C44 C47 1.533(4) . ?
C43 C42 1.408(4) . ?
C43 C48 1.423(4) . ?
C42 C41 1.370(4) . ?
C42 H42 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C48 H48 0.9500 . ?
C49 C52 1.512(5) . ?
C49 C50 1.519(6) . ?
C49 C51 1.520(7) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C53 C55 1.450(5) . ?
C53 C54 1.513(4) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C60 1.413(4) . ?
C55 C56 1.422(5) . ?
C56 C57 1.359(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.406(5) . ?
C57 C65 1.533(5) . ?
C58 C59 1.375(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.440(5) . ?
C59 C61 1.547(5) . ?
C61 C63 1.511(6) . ?
C61 C62 1.530(7) . ?
C61 C64 1.542(6) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C68 1.430(11) . ?
C65 C67A 1.490(13) . ?
C65 C66A 1.511(10) . ?
C65 C66 1.518(14) . ?
C65 C67 1.576(13) . ?
C65 C68A 1.609(13) . ?
C69 C70 1.4630(10) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C71 C72 1.467(5) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.4609(10) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C66A H66D 0.9800 . ?
C66A H66E 0.9800 . ?
C66A H66F 0.9800 . ?
C67A H67D 0.9800 . ?
C67A H67E 0.9800 . ?
C67A H67F 0.9800 . ?
C68A H68D 0.9800 . ?
C68A H68E 0.9800 . ?
C68A H68F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 N2 177.94(10) . . ?
O1 Ni1 O2 86.30(9) . . ?
N2 Ni1 O2 93.12(10) . . ?
O1 Ni1 N1 93.12(10) . . ?
N2 Ni1 N1 87.43(11) . . ?
O2 Ni1 N1 179.01(11) . . ?
O1 C1 C6 122.6(3) . . ?
O1 C1 C2 119.2(3) . . ?
C6 C1 C2 118.2(3) . . ?
O4 Ni2 N3 175.55(13) . . ?
O4 Ni2 N4 93.82(10) . . ?
N3 Ni2 N4 87.34(11) . . ?
O4 Ni2 O3 85.71(9) . . ?
N3 Ni2 O3 93.58(10) . . ?
N4 Ni2 O3 174.00(12) . . ?
C3 C2 C1 118.4(3) . . ?
C3 C2 C7 121.1(3) . . ?
C1 C2 C7 120.5(3) . . ?
C1 O1 Ni1 128.8(2) . . ?
C27 O2 Ni1 129.60(19) . . ?
C38 O3 Ni2 129.33(19) . . ?
C2 C3 C4 124.4(3) . . ?
C2 C3 H3 117.8 . . ?
C4 C3 H3 117.8 . . ?
C60 O4 Ni2 128.47(19) . . ?
C5 C4 C3 116.4(3) . . ?
C5 C4 C11 121.2(3) . . ?
C3 C4 C11 122.4(3) . . ?
C15 N1 C17 119.6(3) . . ?
C15 N1 Ni1 128.9(2) . . ?
C17 N1 Ni1 111.3(2) . . ?
C21 N2 C18 119.7(3) . . ?
C21 N2 Ni1 127.0(2) . . ?
C18 N2 Ni1 113.13(19) . . ?
C48 N3 C49 119.5(3) . . ?
C48 N3 Ni2 126.4(2) . . ?
C49 N3 Ni2 113.7(2) . . ?
C53 N4 C52 118.8(3) . . ?
C53 N4 Ni2 128.8(2) . . ?
C52 N4 Ni2 111.5(2) . . ?
C4 C5 C6 123.3(3) . . ?
C4 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
C5 C6 C1 119.2(3) . . ?
C5 C6 C15 119.2(3) . . ?
C1 C6 C15 121.6(3) . . ?
C2 C7 C9 109.9(3) . . ?
C2 C7 C8 109.5(3) . . ?
C9 C7 C8 111.4(3) . . ?
C2 C7 C10 112.6(3) . . ?
C9 C7 C10 107.0(3) . . ?
C8 C7 C10 106.4(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C13 C11 C12 108.1(4) . . ?
C13 C11 C4 109.1(3) . . ?
C12 C11 C4 112.7(3) . . ?
C13 C11 C14 110.1(4) . . ?
C12 C11 C14 108.4(4) . . ?
C4 C11 C14 108.4(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C15 C6 122.0(3) . . ?
N1 C15 C16 119.4(3) . . ?
C6 C15 C16 118.6(3) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 C18 109.2(3) . . ?
N1 C17 H17A 109.8 . . ?
C18 C17 H17A 109.8 . . ?
N1 C17 H17B 109.8 . . ?
C18 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
N2 C18 C17 104.6(2) . . ?
N2 C18 C20 114.4(3) . . ?
C17 C18 C20 109.6(3) . . ?
N2 C18 C19 106.3(3) . . ?
C17 C18 C19 110.8(3) . . ?
C20 C18 C19 110.9(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C22 126.2(3) . . ?
N2 C21 H21 116.9 . . ?
C22 C21 H21 116.9 . . ?
C23 C22 C27 121.1(3) . . ?
C23 C22 C21 117.6(3) . . ?
C27 C22 C21 120.7(3) . . ?
C24 C23 C22 121.7(3) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C25 116.8(3) . . ?
C23 C24 C32 121.8(3) . . ?
C25 C24 C32 121.3(3) . . ?
C26 C25 C24 124.7(3) . . ?
C26 C25 H25 117.6 . . ?
C24 C25 H25 117.6 . . ?
C31 C28 C30 110.8(3) . . ?
C31 C28 C26 111.1(3) . . ?
C30 C28 C26 108.1(3) . . ?
C31 C28 C29 106.0(3) . . ?
C30 C28 C29 109.2(3) . . ?
C26 C28 C29 111.7(3) . . ?
O2 C27 C22 122.2(3) . . ?
O2 C27 C26 120.4(3) . . ?
C22 C27 C26 117.3(3) . . ?
C25 C26 C27 118.3(3) . . ?
C25 C26 C28 120.6(3) . . ?
C27 C26 C28 121.1(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C32 C37 118.0(3) . . ?
C33 C32 C24 121.1(3) . . ?
C37 C32 C24 120.9(3) . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C34 C33 C32 120.5(3) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C35 C34 C33 120.8(3) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C34 C35 C36 120.2(3) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C37 C36 C35 118.2(3) . . ?
C37 C36 C41 120.5(3) . . ?
C35 C36 C41 121.3(3) . . ?
C36 C37 C32 122.3(3) . . ?
C36 C37 H37 118.8 . . ?
C32 C37 H37 118.8 . . ?
O3 C38 C43 122.4(3) . . ?
O3 C38 C39 120.4(3) . . ?
C43 C38 C39 117.2(3) . . ?
C40 C39 C38 117.7(3) . . ?
C40 C39 C44 121.6(3) . . ?
C38 C39 C44 120.7(3) . . ?
C39 C40 C41 125.3(3) . . ?
C39 C40 H40 117.4 . . ?
C41 C40 H40 117.4 . . ?
C45 C44 C46 110.7(3) . . ?
C45 C44 C47 108.6(3) . . ?
C46 C44 C47 107.0(3) . . ?
C45 C44 C39 108.6(3) . . ?
C46 C44 C39 110.7(3) . . ?
C47 C44 C39 111.4(3) . . ?
C42 C43 C38 121.4(3) . . ?
C42 C43 C48 117.8(3) . . ?
C38 C43 C48 120.8(3) . . ?
C41 C42 C43 121.5(3) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 H42 119.3 . . ?
C42 C41 C40 116.7(3) . . ?
C42 C41 C36 122.4(3) . . ?
C40 C41 C36 121.0(3) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N3 C48 C43 127.0(3) . . ?
N3 C48 H48 116.5 . . ?
C43 C48 H48 116.5 . . ?
N3 C49 C52 104.8(3) . . ?
N3 C49 C50 112.9(3) . . ?
C52 C49 C50 108.6(4) . . ?
N3 C49 C51 106.9(3) . . ?
C52 C49 C51 110.8(3) . . ?
C50 C49 C51 112.6(4) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N4 C52 C49 109.2(3) . . ?
N4 C52 H52A 109.8 . . ?
C49 C52 H52A 109.8 . . ?
N4 C52 H52B 109.8 . . ?
C49 C52 H52B 109.8 . . ?
H52A C52 H52B 108.3 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N4 C53 C55 121.9(3) . . ?
N4 C53 C54 119.4(3) . . ?
C55 C53 C54 118.7(3) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C60 C55 C56 118.9(3) . . ?
C60 C55 C53 122.2(3) . . ?
C56 C55 C53 118.9(3) . . ?
C57 C56 C55 123.3(3) . . ?
C57 C56 H56 118.4 . . ?
C55 C56 H56 118.4 . . ?
C56 C57 C58 116.6(3) . . ?
C56 C57 C65 122.5(3) . . ?
C58 C57 C65 120.9(3) . . ?
C59 C58 C57 124.3(3) . . ?
C59 C58 H58 117.9 . . ?
C57 C58 H58 117.9 . . ?
C58 C59 C60 118.3(3) . . ?
C58 C59 C61 120.9(3) . . ?
C60 C59 C61 120.8(3) . . ?
O4 C60 C55 123.4(3) . . ?
O4 C60 C59 118.0(3) . . ?
C55 C60 C59 118.6(3) . . ?
C63 C61 C62 111.0(4) . . ?
C63 C61 C64 106.8(4) . . ?
C62 C61 C64 108.9(4) . . ?
C63 C61 C59 109.2(4) . . ?
C62 C61 C59 109.4(3) . . ?
C64 C61 C59 111.5(3) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C67A C65 C66A 112.3(8) . . ?
C68 C65 C66 109.5(8) . . ?
C68 C65 C57 116.7(5) . . ?
C67A C65 C57 110.9(6) . . ?
C66A C65 C57 112.5(5) . . ?
C66 C65 C57 111.3(6) . . ?
C68 C65 C67 108.5(8) . . ?
C66 C65 C67 104.8(10) . . ?
C57 C65 C67 105.3(5) . . ?
C67A C65 C68A 110.1(8) . . ?
C66A C65 C68A 106.2(8) . . ?
C57 C65 C68A 104.5(5) . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N5 C70 C69 169.2(8) . . ?
N6 C71 C72 167(2) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N7 C73 C74 174.8(15) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C65 C66A H66D 109.5 . . ?
C65 C66A H66E 109.5 . . ?
H66D C66A H66E 109.5 . . ?
C65 C66A H66F 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
C65 C67A H67D 109.5 . . ?
C65 C67A H67E 109.5 . . ?
H67D C67A H67E 109.5 . . ?
C65 C67A H67F 109.5 . . ?
H67D C67A H67F 109.5 . . ?
H67E C67A H67F 109.5 . . ?
C65 C68A H68D 109.5 . . ?
C65 C68A H68E 109.5 . . ?
H68D C68A H68E 109.5 . . ?
C65 C68A H68F 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?

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

data_Compound_5
_database_code_depnum_ccdc_archive 'CCDC 1579268'
_audit_update_record             
;
2017-10-11 deposited with the CCDC.
2018-01-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_CHEMW03_Compound_5          
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: Twenty eight hexane molecules per unit cell were removed from the structure using squeeze. These molecules are included in the formula.
;
_vrf_THETM01_Compound_5          
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Weakly diffracting crystal
;
_vrf_PLAT043_Compound_5          
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..     301.62 Check
RESPONSE: Twenty eight hexane molecules per unit cell were removed from the structure using squeeze. These molecules are included in the formula.
;
_vrf_PLAT602_Compound_5          
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info
RESPONSE: Twenty eight hexane molecules per unit cell were removed from the structure using squeeze.
;
_vrf_PLAT049_Compound_5          
;
PROBLEM: Calculated Density less than 1.0 gcm-3 .........     0.8742 Check
RESPONSE: Twenty eight hexane molecules per unit cell were removed from the structure using squeeze.
;
_vrf_PLAT051_Compound_5          
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .       9.87 %
RESPONSE: Twenty eight hexane molecules per unit cell were removed from the structure using squeeze. These molecules are included in the formula.
;
_vrf_PLAT242_Compound_5          
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C65 Check
RESPONSE: Disordered tBu group.
;
_vrf_PLAT041_Compound_5          
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ     Please Check
RESPONSE: Twenty eight hexane molecules per unit cell were removed from the structure using squeeze. These molecules are included in the formula.
;
_vrf_PLAT068_Compound_5          
;
PROBLEM: Reported F000 Differs from Calcd (or Missing)...     Please Check
RESPONSE: Twenty eight hexane molecules per unit cell were removed from the structure using squeeze. These molecules are included in the formula.
;
_vrf_PLAT242_Compound_5_2        
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         C7 Check
RESPONSE: Disordered tBu group.
;
_vrf_PLAT242_Compound_5_3        
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C11 Check
RESPONSE: Disordered tBu group.
;
_vrf_PLAT242_Compound_5_4        
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C28 Check
RESPONSE: Disordered tBu group.
;
_vrf_PLAT242_Compound_5_5        
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C44 Check
RESPONSE: Disordered tBu group.
;
_vrf_PLAT341_Compound_5          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00718 Ang.
RESPONSE: Weakly diffracting crystal.
;
_vrf_PLAT978_Compound_5          
;
PROBLEM: Number C-C Bonds with Positive Residual Density.          0 Info
RESPONSE: Weakly diffracting crystal.
;
# Added during the CSD deposition process: Wednesday 11 October 2017 06:03 AM
# end Validation Reply Form

#===============================================================================
# 5. CHEMICAL DATA

_chemical_formula_sum            'C89 H139 N4 Ni2 O4'
_chemical_formula_moiety         'C89 H139 N4 Ni2 O4'
_chemical_formula_weight         1446.45
#=============================================================
# 6. CRYSTAL DATA

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

#------------------------------------------------
_cell_length_a                   29.9305(5)
_cell_length_b                   12.1234(2)
_cell_length_c                   47.9429(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     17396.5(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    9952
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      48.64

_exptl_crystal_description       needle
_exptl_crystal_colour            'light brown'
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.082

_exptl_crystal_density_diffrn    1.105
_exptl_crystal_density_meas      ?
# Non-dispersive F(000): 
_exptl_crystal_F_000             6312
_exptl_absorpt_coefficient_mu    0.898
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   '(Sheldrick , 1996)'
_exptl_absorpt_correction_T_min  0.6627
_exptl_absorpt_correction_T_max  0.7500

#=============================================================================
# 7. EXPERIMENTAL DATA

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_source                   
'Microfocus sealed X-ray tub fitted with HELIOS multilayer optics'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_ambient_temperature      300(2)
_diffrn_reflns_number            90687
_diffrn_reflns_av_R_equivalents  0.1168
_diffrn_reflns_theta_min         1.843
_diffrn_reflns_theta_max         48.454
_diffrn_reflns_theta_full        48.454
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       46


#==========================================================================
# 8. REFINEMENT DATA


# The values actually used during refinement 
# The I/u(I) cutoff below was used for refinement as 
# well as the _gt R-factors: 
_reflns_number_total             8263
_reflns_number_gt                5883
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.

# SQUEEZE RESULTS (Version =  21116)
# 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 -0.006 -0.008  0.000      3111       755 ' '
   2  0.005  0.581  0.500      3111       755 ' '
   3  0.028  0.933  0.267         7         0 ' '
   4  0.028  0.567  0.767         7         0 ' '
   5  0.472  0.433  0.267         7         0 ' '
   6  0.472  0.067  0.767         7         0 ' '
   7  0.528  0.933  0.233         8         0 ' '
   8  0.528  0.567  0.733         7         0 ' '
   9  0.972  0.433  0.233         8         0 ' '
  10  0.972  0.067  0.733         7         0 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details                          
The unit cell contains 30 hexane molecules 
which have been treated as a diffuse contribution to the 
overall scattering without specific atom positions by 
SQUEEZE/PLATON.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0634P)²+4.9410P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .



_refine_ls_number_reflns         8263
_refine_ls_number_parameters     764
_refine_ls_number_restraints     846
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1382
_refine_ls_wR_factor_gt          0.1250
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000







_refine_diff_density_max         0.302
_refine_diff_density_min         -0.163

#========================================================== 
# 9. General computing 

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2013)'
_computing_cell_refinement       'Bruker SAINT (Bruker, 2013)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL-2014/7 (Sheldrick, 2015), Shelxle (Hübschle et al., 2011)'


#===================================================================
# 10.  ATOMIC COORDINATES AND THERMAL PARAMETERS

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.47560(2) 0.45385(6) 0.66312(2) 0.0602(3) Uani 1 1 d . . . . .
C1 C 0.47727(15) 0.3691(3) 0.71836(9) 0.0536(11) Uani 1 1 d . . . . .
O1 O 0.49460(9) 0.3746(2) 0.69316(6) 0.0600(8) Uani 1 1 d . . . . .
N1 N 0.42116(11) 0.4884(3) 0.67947(7) 0.0521(9) Uani 1 1 d . . . . .
O2 O 0.52852(10) 0.4111(3) 0.64614(6) 0.0807(10) Uani 1 1 d . . . . .
C2 C 0.50296(14) 0.3167(4) 0.74005(9) 0.0551(11) Uani 1 1 d . . . . .
Ni2 Ni 0.65111(2) 0.74372(6) 0.34741(2) 0.0578(3) Uani 1 1 d . . . . .
N2 N 0.45737(12) 0.5369(3) 0.63298(8) 0.0643(10) Uani 1 1 d . . . . .
O3 O 0.68025(9) 0.6621(2) 0.37490(6) 0.0653(8) Uani 1 1 d . . . . .
C3 C 0.48454(16) 0.3092(4) 0.76610(9) 0.0618(12) Uani 1 1 d . . . . .
H3 H 0.501241 0.275149 0.780010 0.074 Uiso 1 1 calc R U . . .
N3 N 0.60403(12) 0.7795(3) 0.37044(8) 0.0649(10) Uani 1 1 d . . . . .
N4 N 0.62060(12) 0.8168(3) 0.31929(8) 0.0588(10) Uani 1 1 d . . . . .
C4 C 0.44220(16) 0.3494(4) 0.77318(10) 0.0654(13) Uani 1 1 d . . . . .
O4 O 0.69829(9) 0.7088(2) 0.32477(6) 0.0561(8) Uani 1 1 d . . . . .
C5 C 0.41787(15) 0.3980(3) 0.75261(9) 0.0601(12) Uani 1 1 d . . . . .
H5 H 0.389562 0.424837 0.756841 0.072 Uiso 1 1 calc R U . . .
C7 C 0.54917(15) 0.2691(4) 0.73376(9) 0.0646(12) Uani 1 1 d . . . . .
C6 C 0.43396(15) 0.4092(3) 0.72507(9) 0.0537(11) Uani 1 1 d . . . . .
C8 C 0.58056(16) 0.3590(4) 0.72285(10) 0.0877(16) Uani 1 1 d . . . . .
H8A H 0.609492 0.327807 0.719323 0.132 Uiso 1 1 calc R U . . .
H8B H 0.583153 0.416486 0.736527 0.132 Uiso 1 1 calc R U . . .
H8C H 0.568703 0.389055 0.705872 0.132 Uiso 1 1 calc R U . . .
C9 C 0.54456(17) 0.1752(4) 0.71258(10) 0.0904(16) Uani 1 1 d . . . . .
H9A H 0.573586 0.145940 0.708348 0.136 Uiso 1 1 calc R U . . .
H9B H 0.531044 0.202845 0.695827 0.136 Uiso 1 1 calc R U . . .
H9C H 0.526173 0.117951 0.720304 0.136 Uiso 1 1 calc R U . . .
C10 C 0.57037(16) 0.2195(5) 0.76005(10) 0.0920(17) Uani 1 1 d . . . . .
H10A H 0.597959 0.183963 0.755212 0.138 Uiso 1 1 calc R U . . .
H10B H 0.550326 0.166460 0.768071 0.138 Uiso 1 1 calc R U . . .
H10C H 0.576086 0.277123 0.773317 0.138 Uiso 1 1 calc R U . . .
C11 C 0.42548(17) 0.3348(5) 0.80348(10) 0.0786(14) Uani 1 1 d . . . . .
C12 C 0.37822(19) 0.3812(6) 0.80751(11) 0.119(2) Uani 1 1 d . . . . .
H12A H 0.369323 0.372059 0.826612 0.179 Uiso 1 1 calc R U . . .
H12B H 0.357767 0.342467 0.795609 0.179 Uiso 1 1 calc R U . . .
H12C H 0.378008 0.458247 0.802846 0.179 Uiso 1 1 calc R U . . .
C13 C 0.45710(19) 0.3952(5) 0.82358(10) 0.0993(18) Uani 1 1 d . . . . .
H13A H 0.447652 0.382532 0.842445 0.149 Uiso 1 1 calc R U . . .
H13B H 0.456456 0.472857 0.819701 0.149 Uiso 1 1 calc R U . . .
H13C H 0.486959 0.367896 0.821153 0.149 Uiso 1 1 calc R U . . .
C14 C 0.42525(19) 0.2120(5) 0.81109(11) 0.109(2) Uani 1 1 d . . . . .
H14A H 0.417106 0.203596 0.830337 0.163 Uiso 1 1 calc R U . . .
H14B H 0.454476 0.181632 0.808110 0.163 Uiso 1 1 calc R U . . .
H14C H 0.404010 0.173957 0.799577 0.163 Uiso 1 1 calc R U . . .
C15 C 0.40600(14) 0.4615(3) 0.70422(9) 0.0501(11) Uani 1 1 d . . . . .
C16 C 0.35785(13) 0.4846(4) 0.71137(9) 0.0635(13) Uani 1 1 d . . . . .
H16A H 0.348178 0.434713 0.725684 0.095 Uiso 1 1 calc R U . . .
H16B H 0.339683 0.474818 0.695054 0.095 Uiso 1 1 calc R U . . .
H16C H 0.355045 0.559163 0.717908 0.095 Uiso 1 1 calc R U . . .
C17 C 0.39146(14) 0.5441(4) 0.65934(9) 0.0619(12) Uani 1 1 d . . . . .
H17A H 0.370666 0.591494 0.669191 0.074 Uiso 1 1 calc R U . . .
H17B H 0.374387 0.489628 0.649029 0.074 Uiso 1 1 calc R U . . .
C18 C 0.41923(16) 0.6115(4) 0.63956(9) 0.0634(12) Uani 1 1 d . . . . .
C19 C 0.43880(17) 0.7127(4) 0.65471(10) 0.0849(15) Uani 1 1 d . . . . .
H19A H 0.415155 0.763137 0.659247 0.127 Uiso 1 1 calc R U . . .
H19B H 0.460038 0.748783 0.642788 0.127 Uiso 1 1 calc R U . . .
H19C H 0.453399 0.689333 0.671529 0.127 Uiso 1 1 calc R U . . .
C20 C 0.39167(16) 0.6486(4) 0.61451(9) 0.0834(16) Uani 1 1 d . . . . .
H20A H 0.365384 0.686357 0.620887 0.125 Uiso 1 1 calc R U . . .
H20B H 0.383109 0.585405 0.603709 0.125 Uiso 1 1 calc R U . . .
H20C H 0.409172 0.697550 0.603169 0.125 Uiso 1 1 calc R U . . .
C21 C 0.47553(17) 0.5388(4) 0.60867(10) 0.0777(15) Uani 1 1 d . . . . .
H21 H 0.461473 0.581175 0.595092 0.093 Uiso 1 1 calc R U . . .
C22 C 0.51518(18) 0.4821(5) 0.60060(10) 0.0819(15) Uani 1 1 d . . . . .
C23 C 0.52953(19) 0.4967(5) 0.57291(10) 0.0972(19) Uani 1 1 d . . . . .
H23 H 0.511574 0.535683 0.560530 0.117 Uiso 1 1 calc R U . . .
C24 C 0.5695(2) 0.4545(5) 0.56381(11) 0.1028(19) Uani 1 1 d . . . . .
C25 C 0.59541(19) 0.3975(5) 0.58379(12) 0.109(2) Uani 1 1 d . . . . .
H25 H 0.622525 0.368122 0.577905 0.131 Uiso 1 1 calc R U . . .
C26 C 0.58382(19) 0.3820(5) 0.61100(11) 0.1015(19) Uani 1 1 d . . . . .
C27 C 0.54169(17) 0.4252(4) 0.62014(11) 0.0815(16) Uani 1 1 d . . . . .
C28 C 0.6153(2) 0.3210(6) 0.63202(14) 0.1110(19) Uani 1 1 d . U . . .
C29 C 0.6290(2) 0.4070(7) 0.65402(14) 0.146(3) Uani 1 1 d . U . . .
H29A H 0.647684 0.372724 0.667773 0.219 Uiso 1 1 calc R U . . .
H29B H 0.602691 0.436011 0.662863 0.219 Uiso 1 1 calc R U . . .
H29C H 0.645023 0.465846 0.645147 0.219 Uiso 1 1 calc R U . . .
C30 C 0.5926(2) 0.2230(6) 0.64403(14) 0.144(3) Uani 1 1 d . U . . .
H30A H 0.613082 0.183845 0.655856 0.216 Uiso 1 1 calc R U . . .
H30B H 0.582874 0.175371 0.629229 0.216 Uiso 1 1 calc R U . . .
H30C H 0.567254 0.246311 0.654770 0.216 Uiso 1 1 calc R U . . .
C31 C 0.6585(2) 0.2812(6) 0.61659(14) 0.159(3) Uani 1 1 d . U . . .
H31A H 0.677464 0.242982 0.629503 0.238 Uiso 1 1 calc R U . . .
H31B H 0.674053 0.343836 0.609149 0.238 Uiso 1 1 calc R U . . .
H31C H 0.650341 0.232406 0.601658 0.238 Uiso 1 1 calc R U . . .
C32 C 0.5860(2) 0.4738(5) 0.53470(12) 0.1000(17) Uani 1 1 d . U . . .
C35 C 0.6166(2) 0.5224(6) 0.48020(11) 0.1022(19) Uani 1 1 d . . . . .
C33 C 0.6330(3) 0.4939(9) 0.53000(18) 0.090(3) Uani 0.701(11) 1 d . U P A 1
H33 H 0.652903 0.489980 0.544854 0.108 Uiso 0.701(11) 1 calc R U P A 1
C34 C 0.6488(3) 0.5192(9) 0.50319(17) 0.087(3) Uani 0.701(11) 1 d . U P A 1
H34 H 0.678910 0.533628 0.500117 0.105 Uiso 0.701(11) 1 calc R U P A 1
C36 C 0.5725(4) 0.4932(9) 0.4854(2) 0.097(3) Uani 0.701(11) 1 d . U P A 1
H36 H 0.552553 0.491740 0.470497 0.116 Uiso 0.701(11) 1 calc R U P A 1
C37 C 0.5565(3) 0.4657(10) 0.51229(18) 0.096(3) Uani 0.701(11) 1 d . U P A 1
H37 H 0.527173 0.442870 0.514932 0.115 Uiso 0.701(11) 1 calc R U P A 1
C37A C 0.5620(6) 0.5373(19) 0.5156(4) 0.074(5) Uani 0.299(11) 1 d . U P A 2
H37A H 0.533932 0.561722 0.521044 0.089 Uiso 0.299(11) 1 calc R U P A 2
C36A C 0.5762(8) 0.567(3) 0.4894(5) 0.105(9) Uani 0.299(11) 1 d . . P A 2
H36A H 0.559583 0.614782 0.478314 0.126 Uiso 0.299(11) 1 calc R U P A 2
C34A C 0.6366(8) 0.462(2) 0.4979(5) 0.087(5) Uani 0.299(11) 1 d . U P A 2
H34A H 0.664285 0.433985 0.492796 0.105 Uiso 0.299(11) 1 calc R U P A 2
C33A C 0.6203(8) 0.433(2) 0.5252(5) 0.092(5) Uani 0.299(11) 1 d . U P A 2
H33A H 0.636142 0.382663 0.535867 0.111 Uiso 0.299(11) 1 calc R U P A 2
C38 C 0.66551(17) 0.6283(4) 0.39932(10) 0.0647(13) Uani 1 1 d . . . . .
C39 C 0.69250(16) 0.5594(4) 0.41680(9) 0.0690(13) Uani 1 1 d . . . . .
C42 C 0.60732(19) 0.6219(5) 0.43523(11) 0.0979(18) Uani 1 1 d . . . . .
H42 H 0.578887 0.642301 0.441097 0.117 Uiso 1 1 calc R U . . .
C41 C 0.6323(2) 0.5567(5) 0.45204(11) 0.0924(17) Uani 1 1 d . . . . .
C40 C 0.67479(18) 0.5280(4) 0.44184(10) 0.0841(16) Uani 1 1 d . . . . .
H40 H 0.692455 0.483569 0.453179 0.101 Uiso 1 1 calc R U . . .
C44 C 0.73917(16) 0.5216(4) 0.40751(10) 0.0765(14) Uani 1 1 d . . . . .
C43 C 0.62276(18) 0.6599(4) 0.40916(10) 0.0770(15) Uani 1 1 d . . . . .
C45 C 0.76940(18) 0.6236(5) 0.40385(12) 0.1100(19) Uani 1 1 d . . . . .
H45A H 0.798019 0.600957 0.396862 0.165 Uiso 1 1 calc R U . . .
H45B H 0.773173 0.659629 0.421529 0.165 Uiso 1 1 calc R U . . .
H45C H 0.755815 0.673801 0.390887 0.165 Uiso 1 1 calc R U . . .
C46 C 0.73591(17) 0.4553(5) 0.38068(10) 0.0980(18) Uani 1 1 d . . . . .
H46A H 0.765347 0.435032 0.374603 0.147 Uiso 1 1 calc R U . . .
H46B H 0.721735 0.499160 0.366544 0.147 Uiso 1 1 calc R U . . .
H46C H 0.718591 0.389943 0.383939 0.147 Uiso 1 1 calc R U . . .
C47 C 0.76209(17) 0.4472(5) 0.42947(11) 0.107(2) Uani 1 1 d . . . . .
H47A H 0.790627 0.423593 0.422553 0.161 Uiso 1 1 calc R U . . .
H47B H 0.743694 0.383882 0.433036 0.161 Uiso 1 1 calc R U . . .
H47C H 0.766156 0.487969 0.446445 0.161 Uiso 1 1 calc R U . . .
C48 C 0.59570(17) 0.7373(4) 0.39466(11) 0.0812(15) Uani 1 1 d . . . . .
H48 H 0.569511 0.759748 0.403427 0.097 Uiso 1 1 calc R U . . .
C49 C 0.57523(17) 0.8687(4) 0.35888(11) 0.0789(14) Uani 1 1 d . . . . .
C50 C 0.5985(2) 0.9787(4) 0.36582(12) 0.1100(19) Uani 1 1 d . . . . .
H50A H 0.581629 1.038688 0.358087 0.165 Uiso 1 1 calc R U . . .
H50B H 0.628063 0.978862 0.357984 0.165 Uiso 1 1 calc R U . . .
H50C H 0.600448 0.987226 0.385688 0.165 Uiso 1 1 calc R U . . .
C51 C 0.52730(18) 0.8657(5) 0.36998(12) 0.115(2) Uani 1 1 d . . . . .
H51A H 0.508949 0.914395 0.359118 0.173 Uiso 1 1 calc R U . . .
H51B H 0.527025 0.888873 0.389121 0.173 Uiso 1 1 calc R U . . .
H51C H 0.515861 0.791883 0.368649 0.173 Uiso 1 1 calc R U . . .
C52 C 0.57494(16) 0.8471(4) 0.32818(10) 0.0770(14) Uani 1 1 d . . . . .
H52A H 0.554385 0.787570 0.323927 0.092 Uiso 1 1 calc R U . . .
H52B H 0.565161 0.912556 0.318274 0.092 Uiso 1 1 calc R U . . .
C53 C 0.63194(15) 0.8306(3) 0.29324(10) 0.0580(12) Uani 1 1 d . . . . .
C54 C 0.59809(15) 0.8769(4) 0.27275(10) 0.0764(15) Uani 1 1 d . . . . .
H54A H 0.606169 0.855590 0.254134 0.115 Uiso 1 1 calc R U . . .
H54B H 0.597739 0.955938 0.274074 0.115 Uiso 1 1 calc R U . . .
H54C H 0.568960 0.848552 0.277078 0.115 Uiso 1 1 calc R U . . .
C55 C 0.67616(16) 0.8042(3) 0.28289(9) 0.0561(12) Uani 1 1 d . . . . .
C56 C 0.68935(17) 0.8403(4) 0.25620(10) 0.0688(13) Uani 1 1 d . . . . .
H56 H 0.668821 0.878633 0.245327 0.083 Uiso 1 1 calc R U . . .
C57 C 0.73084(18) 0.8215(4) 0.24568(10) 0.0688(13) Uani 1 1 d . . . . .
C58 C 0.76015(17) 0.7588(4) 0.26180(10) 0.0728(14) Uani 1 1 d . . . . .
H58 H 0.787953 0.741874 0.254276 0.087 Uiso 1 1 calc R U . . .
C59 C 0.75057(15) 0.7204(3) 0.28811(9) 0.0578(12) Uani 1 1 d . . . . .
C60 C 0.70735(15) 0.7450(4) 0.29973(10) 0.0548(11) Uani 1 1 d . . . . .
C61 C 0.78423(15) 0.6520(4) 0.30506(9) 0.0605(12) Uani 1 1 d . . . . .
C62 C 0.79541(16) 0.7124(4) 0.33209(10) 0.0851(16) Uani 1 1 d . . . . .
H62A H 0.817699 0.671751 0.342171 0.128 Uiso 1 1 calc R U . . .
H62B H 0.768950 0.718830 0.343297 0.128 Uiso 1 1 calc R U . . .
H62C H 0.806602 0.784665 0.327820 0.128 Uiso 1 1 calc R U . . .
C63 C 0.76546(15) 0.5381(4) 0.31100(9) 0.0708(13) Uani 1 1 d . . . . .
H63A H 0.786329 0.497213 0.322155 0.106 Uiso 1 1 calc R U . . .
H63B H 0.760480 0.499973 0.293724 0.106 Uiso 1 1 calc R U . . .
H63C H 0.737704 0.545009 0.320878 0.106 Uiso 1 1 calc R U . . .
C64 C 0.82833(15) 0.6366(4) 0.28936(11) 0.0910(17) Uani 1 1 d . . . . .
H64A H 0.848420 0.593328 0.300490 0.136 Uiso 1 1 calc R U . . .
H64B H 0.841458 0.707416 0.285725 0.136 Uiso 1 1 calc R U . . .
H64C H 0.822774 0.599451 0.272022 0.136 Uiso 1 1 calc R U . . .
C65 C 0.74587(19) 0.8657(5) 0.21711(11) 0.0890(16) Uani 1 1 d . . . . .
C66 C 0.7579(3) 0.7729(7) 0.19797(13) 0.183(4) Uani 1 1 d . . . . .
H66A H 0.762757 0.801231 0.179521 0.275 Uiso 1 1 calc R U . . .
H66B H 0.733937 0.720247 0.197580 0.275 Uiso 1 1 calc R U . . .
H66C H 0.784621 0.737790 0.204532 0.275 Uiso 1 1 calc R U . . .
C67 C 0.7838(2) 0.9444(6) 0.22117(15) 0.166(3) Uani 1 1 d . U . . .
H67A H 0.794993 0.967276 0.203324 0.249 Uiso 1 1 calc R U . . .
H67B H 0.807177 0.908800 0.231479 0.249 Uiso 1 1 calc R U . . .
H67C H 0.773481 1.007796 0.231322 0.249 Uiso 1 1 calc R U . . .
C68 C 0.7090(2) 0.9298(7) 0.20218(13) 0.162(3) Uani 1 1 d . . . . .
H68A H 0.719265 0.951359 0.184004 0.243 Uiso 1 1 calc R U . . .
H68B H 0.701585 0.994332 0.212802 0.243 Uiso 1 1 calc R U . . .
H68C H 0.683041 0.883899 0.200338 0.243 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 1.822(3) . ?
Ni1 N2 1.844(4) . ?
Ni1 O2 1.855(3) . ?
Ni1 N1 1.856(3) . ?
C1 O1 1.316(5) . ?
C1 C6 1.422(6) . ?
C1 C2 1.441(6) . ?
N1 C15 1.311(5) . ?
N1 C17 1.476(5) . ?
O2 C27 1.319(5) . ?
C2 C3 1.368(5) . ?
C2 C7 1.529(6) . ?
Ni2 O4 1.831(3) . ?
Ni2 N3 1.842(4) . ?
Ni2 N4 1.854(4) . ?
Ni2 O3 1.865(3) . ?
N2 C21 1.286(5) . ?
N2 C18 1.490(5) . ?
O3 C38 1.317(5) . ?
C3 C4 1.400(6) . ?
C3 H3 0.9300 . ?
N3 C48 1.293(5) . ?
N3 C49 1.489(5) . ?
N4 C53 1.305(5) . ?
N4 C52 1.478(5) . ?
C4 C5 1.360(6) . ?
C4 C11 1.547(6) . ?
O4 C60 1.306(5) . ?
C5 C6 1.412(5) . ?
C5 H5 0.9300 . ?
C7 C8 1.531(6) . ?
C7 C9 1.532(6) . ?
C7 C10 1.533(6) . ?
C6 C15 1.450(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C14 1.533(7) . ?
C11 C12 1.535(7) . ?
C11 C13 1.536(7) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.508(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.503(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C20 1.525(6) . ?
C18 C19 1.542(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.425(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.406(6) . ?
C22 C27 1.408(6) . ?
C23 C24 1.372(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.414(7) . ?
C24 C32 1.498(7) . ?
C25 C26 1.362(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.434(7) . ?
C26 C28 1.565(7) . ?
C28 C30 1.484(8) . ?
C28 C29 1.538(8) . ?
C28 C31 1.565(8) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33A 1.23(2) . ?
C32 C37 1.393(10) . ?
C32 C37A 1.395(19) . ?
C32 C33 1.446(11) . ?
C35 C34A 1.27(2) . ?
C35 C36 1.390(11) . ?
C35 C36A 1.40(2) . ?
C35 C34 1.464(10) . ?
C35 C41 1.489(7) . ?
C33 C34 1.404(10) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C36 C37 1.416(12) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C37A C36A 1.37(2) . ?
C37A H37A 0.9300 . ?
C36A H36A 0.9300 . ?
C34A C33A 1.44(3) . ?
C34A H34A 0.9300 . ?
C33A H33A 0.9300 . ?
C38 C43 1.417(6) . ?
C38 C39 1.433(6) . ?
C39 C40 1.367(6) . ?
C39 C44 1.536(6) . ?
C42 C41 1.354(7) . ?
C42 C43 1.410(6) . ?
C42 H42 0.9300 . ?
C41 C40 1.406(6) . ?
C40 H40 0.9300 . ?
C44 C46 1.520(6) . ?
C44 C45 1.543(7) . ?
C44 C47 1.547(6) . ?
C43 C48 1.421(6) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48 0.9300 . ?
C49 C52 1.495(6) . ?
C49 C51 1.530(7) . ?
C49 C50 1.542(7) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C55 1.449(6) . ?
C53 C54 1.519(6) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C56 1.409(6) . ?
C55 C60 1.428(6) . ?
C56 C57 1.360(6) . ?
C56 H56 0.9300 . ?
C57 C58 1.395(6) . ?
C57 C65 1.538(6) . ?
C58 C59 1.375(6) . ?
C58 H58 0.9300 . ?
C59 C60 1.440(6) . ?
C59 C61 1.537(6) . ?
C61 C63 1.518(6) . ?
C61 C62 1.526(6) . ?
C61 C64 1.531(6) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 C66 1.495(8) . ?
C65 C67 1.495(8) . ?
C65 C68 1.527(8) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 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
O1 Ni1 N2 178.53(16) . . ?
O1 Ni1 O2 86.16(13) . . ?
N2 Ni1 O2 93.52(15) . . ?
O1 Ni1 N1 93.38(14) . . ?
N2 Ni1 N1 87.03(16) . . ?
O2 Ni1 N1 176.49(16) . . ?
O1 C1 C6 123.4(4) . . ?
O1 C1 C2 118.3(4) . . ?
C6 C1 C2 118.3(4) . . ?
C1 O1 Ni1 129.0(3) . . ?
C15 N1 C17 119.8(3) . . ?
C15 N1 Ni1 129.0(3) . . ?
C17 N1 Ni1 110.8(3) . . ?
C27 O2 Ni1 129.4(3) . . ?
C3 C2 C1 118.2(4) . . ?
C3 C2 C7 121.3(4) . . ?
C1 C2 C7 120.4(4) . . ?
O4 Ni2 N3 179.43(16) . . ?
O4 Ni2 N4 93.39(15) . . ?
N3 Ni2 N4 86.93(17) . . ?
O4 Ni2 O3 86.32(13) . . ?
N3 Ni2 O3 93.39(15) . . ?
N4 Ni2 O3 176.46(15) . . ?
C21 N2 C18 120.3(4) . . ?
C21 N2 Ni1 126.5(3) . . ?
C18 N2 Ni1 113.1(3) . . ?
C38 O3 Ni2 129.6(3) . . ?
C2 C3 C4 124.3(4) . . ?
C2 C3 H3 117.9 . . ?
C4 C3 H3 117.9 . . ?
C48 N3 C49 120.6(4) . . ?
C48 N3 Ni2 126.3(3) . . ?
C49 N3 Ni2 113.0(3) . . ?
C53 N4 C52 119.0(4) . . ?
C53 N4 Ni2 129.0(3) . . ?
C52 N4 Ni2 111.4(3) . . ?
C5 C4 C3 117.4(4) . . ?
C5 C4 C11 123.9(4) . . ?
C3 C4 C11 118.7(4) . . ?
C60 O4 Ni2 128.9(3) . . ?
C4 C5 C6 122.5(4) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C2 C7 C8 110.7(4) . . ?
C2 C7 C9 109.3(4) . . ?
C8 C7 C9 111.0(4) . . ?
C2 C7 C10 111.1(4) . . ?
C8 C7 C10 107.8(4) . . ?
C9 C7 C10 106.9(4) . . ?
C5 C6 C1 119.3(4) . . ?
C5 C6 C15 119.3(4) . . ?
C1 C6 C15 121.3(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C11 C12 108.8(5) . . ?
C14 C11 C13 108.4(4) . . ?
C12 C11 C13 108.3(5) . . ?
C14 C11 C4 109.6(4) . . ?
C12 C11 C4 112.0(4) . . ?
C13 C11 C4 109.6(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C6 122.2(4) . . ?
N1 C15 C16 119.3(4) . . ?
C6 C15 C16 118.5(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 C18 109.2(3) . . ?
N1 C17 H17A 109.8 . . ?
C18 C17 H17A 109.8 . . ?
N1 C17 H17B 109.8 . . ?
C18 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
N2 C18 C17 103.1(3) . . ?
N2 C18 C20 115.3(4) . . ?
C17 C18 C20 111.0(4) . . ?
N2 C18 C19 107.0(4) . . ?
C17 C18 C19 110.2(4) . . ?
C20 C18 C19 110.0(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C22 126.1(4) . . ?
N2 C21 H21 116.9 . . ?
C22 C21 H21 116.9 . . ?
C23 C22 C27 121.2(5) . . ?
C23 C22 C21 116.7(5) . . ?
C27 C22 C21 121.6(4) . . ?
C24 C23 C22 121.3(5) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 116.4(5) . . ?
C23 C24 C32 121.7(5) . . ?
C25 C24 C32 121.8(5) . . ?
C26 C25 C24 125.2(5) . . ?
C26 C25 H25 117.4 . . ?
C24 C25 H25 117.4 . . ?
C25 C26 C27 117.8(5) . . ?
C25 C26 C28 121.9(5) . . ?
C27 C26 C28 120.3(5) . . ?
O2 C27 C22 121.6(5) . . ?
O2 C27 C26 120.3(5) . . ?
C22 C27 C26 118.1(5) . . ?
C30 C28 C29 113.5(6) . . ?
C30 C28 C26 110.7(6) . . ?
C29 C28 C26 106.3(5) . . ?
C30 C28 C31 108.3(6) . . ?
C29 C28 C31 108.2(6) . . ?
C26 C28 C31 109.8(5) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33A C32 C37A 113.9(14) . . ?
C37 C32 C33 120.5(7) . . ?
C33A C32 C24 124.0(12) . . ?
C37 C32 C24 120.0(6) . . ?
C37A C32 C24 122.0(9) . . ?
C33 C32 C24 119.4(6) . . ?
C34A C35 C36A 114.7(14) . . ?
C36 C35 C34 118.9(7) . . ?
C34A C35 C41 128.3(11) . . ?
C36 C35 C41 122.2(7) . . ?
C36A C35 C41 116.8(10) . . ?
C34 C35 C41 118.9(6) . . ?
C34 C33 C32 120.5(8) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 118.3(7) . . ?
C33 C34 H34 120.9 . . ?
C35 C34 H34 120.9 . . ?
C35 C36 C37 122.9(9) . . ?
C35 C36 H36 118.5 . . ?
C37 C36 H36 118.5 . . ?
C32 C37 C36 118.2(8) . . ?
C32 C37 H37 120.9 . . ?
C36 C37 H37 120.9 . . ?
C36A C37A C32 126.0(17) . . ?
C36A C37A H37A 117.0 . . ?
C32 C37A H37A 117.0 . . ?
C37A C36A C35 117.0(18) . . ?
C37A C36A H36A 121.5 . . ?
C35 C36A H36A 121.5 . . ?
C35 C34A C33A 126(2) . . ?
C35 C34A H34A 117.0 . . ?
C33A C34A H34A 117.0 . . ?
C32 C33A C34A 122(2) . . ?
C32 C33A H33A 119.2 . . ?
C34A C33A H33A 119.2 . . ?
O3 C38 C43 120.9(4) . . ?
O3 C38 C39 120.8(4) . . ?
C43 C38 C39 118.2(4) . . ?
C40 C39 C38 117.2(5) . . ?
C40 C39 C44 121.6(4) . . ?
C38 C39 C44 121.1(4) . . ?
C41 C42 C43 122.5(5) . . ?
C41 C42 H42 118.7 . . ?
C43 C42 H42 118.7 . . ?
C42 C41 C40 115.9(5) . . ?
C42 C41 C35 121.9(5) . . ?
C40 C41 C35 122.1(5) . . ?
C39 C40 C41 126.0(5) . . ?
C39 C40 H40 117.0 . . ?
C41 C40 H40 117.0 . . ?
C46 C44 C39 110.2(4) . . ?
C46 C44 C45 111.4(4) . . ?
C39 C44 C45 109.1(4) . . ?
C46 C44 C47 107.3(4) . . ?
C39 C44 C47 112.3(4) . . ?
C45 C44 C47 106.6(4) . . ?
C42 C43 C38 120.2(5) . . ?
C42 C43 C48 117.6(5) . . ?
C38 C43 C48 122.1(5) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N3 C48 C43 126.2(5) . . ?
N3 C48 H48 116.9 . . ?
C43 C48 H48 116.9 . . ?
N3 C49 C52 104.0(4) . . ?
N3 C49 C51 113.3(4) . . ?
C52 C49 C51 109.4(5) . . ?
N3 C49 C50 106.6(4) . . ?
C52 C49 C50 111.5(4) . . ?
C51 C49 C50 111.7(4) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N4 C52 C49 108.8(4) . . ?
N4 C52 H52A 109.9 . . ?
C49 C52 H52A 109.9 . . ?
N4 C52 H52B 109.9 . . ?
C49 C52 H52B 109.9 . . ?
H52A C52 H52B 108.3 . . ?
N4 C53 C55 122.5(4) . . ?
N4 C53 C54 119.5(4) . . ?
C55 C53 C54 118.0(4) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C60 119.1(4) . . ?
C56 C55 C53 119.9(4) . . ?
C60 C55 C53 121.0(4) . . ?
C57 C56 C55 122.7(5) . . ?
C57 C56 H56 118.6 . . ?
C55 C56 H56 118.6 . . ?
C56 C57 C58 117.4(4) . . ?
C56 C57 C65 122.6(5) . . ?
C58 C57 C65 120.0(5) . . ?
C59 C58 C57 124.2(5) . . ?
C59 C58 H58 117.9 . . ?
C57 C58 H58 117.9 . . ?
C58 C59 C60 118.2(4) . . ?
C58 C59 C61 122.1(4) . . ?
C60 C59 C61 119.8(4) . . ?
O4 C60 C55 123.5(4) . . ?
O4 C60 C59 118.2(4) . . ?
C55 C60 C59 118.2(4) . . ?
C63 C61 C62 111.0(4) . . ?
C63 C61 C64 107.5(4) . . ?
C62 C61 C64 106.7(4) . . ?
C63 C61 C59 110.3(4) . . ?
C62 C61 C59 109.5(4) . . ?
C64 C61 C59 111.8(4) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 C67 112.2(6) . . ?
C66 C65 C68 105.6(6) . . ?
C67 C65 C68 106.5(6) . . ?
C66 C65 C57 110.8(5) . . ?
C67 C65 C57 109.2(5) . . ?
C68 C65 C57 112.6(5) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pyridine/hexanes'
_refine_special_details          SQUEEZE
