# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_mo_0430_anderson_mu_0m
_database_code_depnum_ccdc_archive 'CCDC 1569427'
_audit_update_record             
;
2018-08-07 deposited with the CCDC.
2018-11-06 downloaded from the CCDC.
;
_audit_creation_date             2017-08-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5375)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H26 N5 Ni, C20 H30 Co'
_chemical_formula_sum            'C52 H56 Co N5 Ni'
_chemical_formula_weight         868.65
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   11.6597(7)
_cell_length_b                   16.9613(11)
_cell_length_c                   12.2584(8)
_cell_angle_alpha                90
_cell_angle_beta                 116.630(2)
_cell_angle_gamma                90
_cell_volume                     2167.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9807
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.814
_shelx_estimated_absorpt_T_min   0.765
_exptl_absorpt_coefficient_mu    0.859
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0957 before and 0.0541 after correction.
The Ratio of minimum to maximum transmission is 0.9198.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1890
_diffrn_reflns_av_unetI/netI     0.0917
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            53581
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.370
_diffrn_reflns_theta_min         2.213
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            CMOS
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.996
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                10284
_reflns_number_total             10753
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V.8.35A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX3 v.2015.9-0 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V.8.35A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    
;
OLEX2: a complete structure solution, refinement and analysis program 
Dolomanov et al., 2009

Mercury: visualization and analysis of crystal structures
Macrae, et al., 2006

O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann.
J. Appl. Cryst. (2009). 42, 339-341;

C. F. Macrae, P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor,
M. Towler and J. van de Streek, J. Appl. Cryst. (2006). 39, 453-457.
;
_computing_publication_material  
;
 APEX3 v.2015.5-2 (Bruker AXS Inc., 2015)
 OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.303
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 
;
 Flack x determined using 4811 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         10753
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0595
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0961P)²+1.2664P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1575
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.463(17)
 0.537(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C39(H39), C23(H23), C28(H28), C37(H37), C26(H26), C25(H25),
 C32(H32), C19(H19), C22(H22), C35(H35), C29(H29), C36(H36), C15(H15), C14(H14),
  C16(H16), C13(H13), C20(H20), C31(H31), C38(H38)
3.b Idealised Me refined as rotating group:
 C59(H59A,H59B,H59C), C48(H48A,H48B,H48C), C46(H46A,H46B,H46C), C24(H24A,H24B,
 H24C), C50(H50A,H50B,H50C), C60(H60A,H60B,H60C), C56(H56A,H56B,H56C), C58(H58A,
 H58B,H58C), C47(H47A,H47B,H47C), C57(H57A,H57B,H57C), C49(H49A,H49B,H49C),
 C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.56320(5) 0.29431(4) 0.69841(5) 0.01403(15) Uani 1 1 d . . . . .
Co40 Co 0.55093(5) 0.22673(4) 0.23601(5) 0.01266(15) Uani 1 1 d . . . . .
N2 N 0.5706(4) 0.1928(3) 0.7582(4) 0.0157(8) Uani 1 1 d . . . . .
C53 C 0.4003(5) 0.2261(3) 0.0647(5) 0.0175(10) Uani 1 1 d . . . . .
N10 N 0.5282(4) 0.3961(2) 0.6360(4) 0.0155(8) Uani 1 1 d . . . . .
N6 N 0.7276(4) 0.2909(2) 0.7078(4) 0.0141(8) Uani 1 1 d . . . . .
C4 C 0.7754(4) 0.1566(3) 0.7886(4) 0.0132(8) Uani 1 1 d . . . . .
C45 C 0.7048(5) 0.2295(3) 0.4043(5) 0.0192(10) Uani 1 1 d . . . . .
N3 N 0.6689(4) 0.1393(2) 0.7953(4) 0.0150(7) Uani 1 1 d . . . . .
C44 C 0.5947(6) 0.2005(3) 0.4131(5) 0.0205(10) Uani 1 1 d . . . . .
N9 N 0.6059(4) 0.4458(3) 0.6114(4) 0.0155(7) Uani 1 1 d . . . . .
C51 C 0.6077(5) 0.1910(3) 0.1077(4) 0.0166(9) Uani 1 1 d . . . . .
C41 C 0.6771(5) 0.3075(3) 0.3543(5) 0.0173(9) Uani 1 1 d . . . . .
C55 C 0.5511(5) 0.1269(3) 0.1429(5) 0.0184(9) Uani 1 1 d . . . . .
C18 C 0.8692(4) 0.0898(3) 0.8239(4) 0.0141(8) Uani 1 1 d . . . . .
C43 C 0.4981(5) 0.2599(3) 0.3680(5) 0.0199(10) Uani 1 1 d . . . . .
C17 C 0.4689(5) 0.0959(3) 0.8396(5) 0.0194(9) Uani 1 1 d . . . . .
H17 H 0.546129 0.066432 0.878490 0.023 Uiso 1 1 calc R . . . .
C39 C 0.3417(5) 0.4122(3) 0.6720(5) 0.0210(10) Uani 1 1 d . . . . .
H39 H 0.381539 0.379252 0.741800 0.025 Uiso 1 1 calc R . . . .
C52 C 0.5137(5) 0.2522(3) 0.0599(4) 0.0172(9) Uani 1 1 d . . . . .
C5 C 0.8102(5) 0.2283(3) 0.7489(4) 0.0148(9) Uani 1 1 d . . . . .
C23 C 0.9054(5) 0.0574(3) 0.7393(4) 0.0168(9) Uani 1 1 d . . . . .
H23 H 0.873030 0.079669 0.659983 0.020 Uiso 1 1 calc R . . . .
C28 C 0.7504(5) 0.5319(3) 0.5059(4) 0.0187(9) Uani 1 1 d . . . . .
H28 H 0.672093 0.515638 0.439892 0.022 Uiso 1 1 calc R . . . .
C37 C 0.1603(5) 0.4912(4) 0.5390(5) 0.0246(11) Uani 1 1 d . . . . .
H37 H 0.077001 0.511685 0.517048 0.030 Uiso 1 1 calc R . . . .
C8 C 0.7240(4) 0.4255(3) 0.6357(4) 0.0153(9) Uani 1 1 d . . . . .
C21 C 1.0385(5) -0.0400(3) 0.8847(5) 0.0186(9) Uani 1 1 d . . . . .
C59 C 0.3272(6) 0.0977(4) 0.1326(6) 0.0320(13) Uani 1 1 d . . . . .
H59A H 0.372321 0.059491 0.197984 0.048 Uiso 1 1 calc GR . . . .
H59B H 0.274846 0.069546 0.056524 0.048 Uiso 1 1 calc GR . . . .
H59C H 0.271649 0.130730 0.154504 0.048 Uiso 1 1 calc GR . . . .
C27 C 0.7979(5) 0.4910(3) 0.6157(4) 0.0156(8) Uani 1 1 d . . . . .
C26 C 0.9140(5) 0.3272(3) 0.7060(5) 0.0179(9) Uani 1 1 d . . . . .
H26 H 0.976623 0.357819 0.695683 0.021 Uiso 1 1 calc R . . . .
C25 C 0.9278(4) 0.2498(3) 0.7485(5) 0.0174(9) Uani 1 1 d . . . . .
H25 H 1.001768 0.217499 0.772568 0.021 Uiso 1 1 calc R . . . .
C32 C 0.9146(5) 0.5151(3) 0.7103(5) 0.0179(9) Uani 1 1 d . . . . .
H32 H 0.950127 0.486584 0.784971 0.022 Uiso 1 1 calc R . . . .
C19 C 0.9177(5) 0.0553(3) 0.9393(5) 0.0205(10) Uani 1 1 d . . . . .
H19 H 0.892658 0.075265 0.997847 0.025 Uiso 1 1 calc R . . . .
C22 C 0.9878(5) -0.0068(3) 0.7692(5) 0.0186(9) Uani 1 1 d . . . . .
H22 H 1.009764 -0.028271 0.709454 0.022 Uiso 1 1 calc R . . . .
C34 C 0.4062(4) 0.4299(3) 0.6020(4) 0.0154(8) Uani 1 1 d . . . . .
C35 C 0.3464(5) 0.4795(3) 0.5010(4) 0.0180(9) Uani 1 1 d . . . . .
H35 H 0.388637 0.492747 0.452868 0.022 Uiso 1 1 calc R . . . .
C48 C 0.3681(6) 0.2567(5) 0.3651(6) 0.0355(15) Uani 1 1 d . . . . .
H48A H 0.304876 0.281665 0.290039 0.053 Uiso 1 1 calc GR . . . .
H48B H 0.370484 0.284728 0.435965 0.053 Uiso 1 1 calc GR . . . .
H48C H 0.343932 0.201583 0.367211 0.053 Uiso 1 1 calc GR . . . .
C42 C 0.5489(5) 0.3258(3) 0.3309(4) 0.0178(9) Uani 1 1 d . . . . .
C7 C 0.7874(4) 0.3513(3) 0.6810(4) 0.0157(9) Uani 1 1 d . . . . .
C54 C 0.4224(5) 0.1483(3) 0.1158(5) 0.0194(9) Uani 1 1 d . . . . .
C29 C 0.8163(5) 0.5964(3) 0.4915(5) 0.0228(10) Uani 1 1 d . . . . .
H29 H 0.782526 0.623512 0.415647 0.027 Uiso 1 1 calc R . . . .
C46 C 0.7675(6) 0.3609(4) 0.3339(6) 0.0279(12) Uani 1 1 d . . . . .
H46A H 0.818439 0.330073 0.303667 0.042 Uiso 1 1 calc GR . . . .
H46B H 0.824698 0.386392 0.410943 0.042 Uiso 1 1 calc GR . . . .
H46C H 0.718559 0.401160 0.273598 0.042 Uiso 1 1 calc GR . . . .
C36 C 0.2249(5) 0.5095(3) 0.4710(5) 0.0210(10) Uani 1 1 d . . . . .
H36 H 0.185267 0.543359 0.402382 0.025 Uiso 1 1 calc R . . . .
C12 C 0.4648(4) 0.1625(3) 0.7710(4) 0.0161(9) Uani 1 1 d . . . . .
C15 C 0.2463(5) 0.1147(4) 0.7963(5) 0.0245(11) Uani 1 1 d . . . . .
H15 H 0.173352 0.098950 0.806169 0.029 Uiso 1 1 calc R . . . .
C24 C 1.1310(6) -0.1084(4) 0.9171(6) 0.0282(12) Uani 1 1 d . . . . .
H24A H 1.094391 -0.154223 0.938894 0.042 Uiso 1 1 calc GR . . . .
H24B H 1.212293 -0.093813 0.986503 0.042 Uiso 1 1 calc GR . . . .
H24C H 1.146364 -0.121467 0.846875 0.042 Uiso 1 1 calc GR . . . .
C14 C 0.2408(5) 0.1807(4) 0.7266(5) 0.0250(11) Uani 1 1 d . . . . .
H14 H 0.163449 0.210069 0.688021 0.030 Uiso 1 1 calc R . . . .
C16 C 0.3601(6) 0.0722(3) 0.8512(5) 0.0234(10) Uani 1 1 d . . . . .
H16 H 0.363933 0.026380 0.897386 0.028 Uiso 1 1 calc R . . . .
C50 C 0.8300(6) 0.1874(4) 0.4417(5) 0.0306(13) Uani 1 1 d . . . . .
H50A H 0.814869 0.130450 0.432576 0.046 Uiso 1 1 calc GR . . . .
H50B H 0.887721 0.199700 0.527083 0.046 Uiso 1 1 calc GR . . . .
H50C H 0.869302 0.204678 0.389806 0.046 Uiso 1 1 calc GR . . . .
C13 C 0.3485(5) 0.2037(3) 0.7134(5) 0.0199(10) Uani 1 1 d . . . . .
H13 H 0.343165 0.248219 0.664266 0.024 Uiso 1 1 calc R . . . .
C60 C 0.6144(7) 0.0493(4) 0.1905(6) 0.0323(13) Uani 1 1 d . . . . .
H60A H 0.705808 0.057552 0.244143 0.048 Uiso 1 1 calc GR . . . .
H60B H 0.604518 0.015449 0.122015 0.048 Uiso 1 1 calc GR . . . .
H60C H 0.574244 0.023838 0.236567 0.048 Uiso 1 1 calc GR . . . .
C56 C 0.7368(6) 0.1931(4) 0.1108(6) 0.0296(13) Uani 1 1 d . . . . .
H56A H 0.773923 0.245840 0.135045 0.044 Uiso 1 1 calc GR . . . .
H56B H 0.728741 0.180608 0.029637 0.044 Uiso 1 1 calc GR . . . .
H56C H 0.792692 0.154218 0.169832 0.044 Uiso 1 1 calc GR . . . .
C20 C 1.0023(6) -0.0081(3) 0.9696(5) 0.0233(10) Uani 1 1 d . . . . .
H20 H 1.035892 -0.029951 1.049315 0.028 Uiso 1 1 calc R . . . .
C58 C 0.2758(6) 0.2703(4) 0.0183(6) 0.0319(14) Uani 1 1 d . . . . .
H58A H 0.222987 0.248002 0.054304 0.048 Uiso 1 1 calc GR . . . .
H58B H 0.230092 0.265741 -0.070746 0.048 Uiso 1 1 calc GR . . . .
H58C H 0.293104 0.325962 0.041147 0.048 Uiso 1 1 calc GR . . . .
C31 C 0.9793(5) 0.5801(3) 0.6968(5) 0.0213(10) Uani 1 1 d . . . . .
H31 H 1.057212 0.596652 0.763023 0.026 Uiso 1 1 calc R . . . .
C30 C 0.9309(5) 0.6216(3) 0.5867(5) 0.0218(10) Uani 1 1 d . . . . .
C47 C 0.4805(6) 0.4019(3) 0.2798(6) 0.0283(12) Uani 1 1 d . . . . .
H47A H 0.517937 0.427350 0.231464 0.042 Uiso 1 1 calc GR . . . .
H47B H 0.489375 0.436790 0.346891 0.042 Uiso 1 1 calc GR . . . .
H47C H 0.389360 0.391338 0.227724 0.042 Uiso 1 1 calc GR . . . .
C38 C 0.2199(5) 0.4423(4) 0.6401(5) 0.0247(11) Uani 1 1 d . . . . .
H38 H 0.176945 0.429330 0.687687 0.030 Uiso 1 1 calc R . . . .
C57 C 0.5317(7) 0.3284(3) 0.0088(6) 0.0302(13) Uani 1 1 d . . . . .
H57A H 0.459532 0.363549 -0.005778 0.045 Uiso 1 1 calc GR . . . .
H57B H 0.535377 0.318561 -0.068364 0.045 Uiso 1 1 calc GR . . . .
H57C H 0.611864 0.353118 0.066849 0.045 Uiso 1 1 calc GR . . . .
C49 C 0.5823(7) 0.1220(4) 0.4640(5) 0.0351(15) Uani 1 1 d . . . . .
H49A H 0.494310 0.102422 0.418320 0.053 Uiso 1 1 calc GR . . . .
H49B H 0.602134 0.128073 0.550187 0.053 Uiso 1 1 calc GR . . . .
H49C H 0.642186 0.084324 0.456723 0.053 Uiso 1 1 calc GR . . . .
C33 C 1.0012(6) 0.6920(4) 0.5708(7) 0.0343(14) Uani 1 1 d . . . . .
H33A H 1.010562 0.685883 0.495686 0.051 Uiso 1 1 calc GR . . . .
H33B H 1.086319 0.695672 0.640725 0.051 Uiso 1 1 calc GR . . . .
H33C H 0.952494 0.740068 0.565716 0.051 Uiso 1 1 calc GR . . . .


_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 N2 1.857(4) . ?
Ni1 N10 1.858(4) . ?
Ni1 N6 1.869(4) . ?
Co40 C53 2.047(5) . ?
Co40 C45 2.039(5) . ?
Co40 C44 2.044(5) . ?
Co40 C51 2.052(5) . ?
Co40 C41 2.057(5) . ?
Co40 C55 2.042(5) . ?
Co40 C43 2.052(5) . ?
Co40 C52 2.048(5) . ?
Co40 C42 2.049(5) . ?
Co40 C54 2.051(5) . ?
N2 N3 1.370(6) . ?
N2 C12 1.409(6) . ?
C53 C52 1.420(7) . ?
C53 C54 1.434(7) . ?
C53 C58 1.501(7) . ?
N10 N9 1.367(6) . ?
N10 C34 1.413(6) . ?
N6 C5 1.368(6) . ?
N6 C7 1.359(6) . ?
C4 N3 1.314(6) . ?
C4 C18 1.498(6) . ?
C4 C5 1.435(7) . ?
C45 C44 1.424(8) . ?
C45 C41 1.432(7) . ?
C45 C50 1.501(7) . ?
C44 C43 1.426(8) . ?
C44 C49 1.505(7) . ?
N9 C8 1.317(6) . ?
C51 C55 1.435(7) . ?
C51 C52 1.429(7) . ?
C51 C56 1.489(7) . ?
C41 C42 1.424(7) . ?
C41 C46 1.493(7) . ?
C55 C54 1.431(7) . ?
C55 C60 1.494(7) . ?
C18 C23 1.395(7) . ?
C18 C19 1.395(7) . ?
C43 C48 1.501(8) . ?
C43 C42 1.432(8) . ?
C17 C12 1.396(7) . ?
C17 C16 1.398(7) . ?
C39 C34 1.404(7) . ?
C39 C38 1.390(7) . ?
C52 C57 1.492(8) . ?
C5 C25 1.420(7) . ?
C23 C22 1.388(7) . ?
C28 C27 1.389(7) . ?
C28 C29 1.393(7) . ?
C37 C36 1.386(8) . ?
C37 C38 1.391(8) . ?
C8 C27 1.492(7) . ?
C8 C7 1.439(7) . ?
C21 C22 1.387(7) . ?
C21 C24 1.510(7) . ?
C21 C20 1.396(7) . ?
C59 C54 1.489(8) . ?
C27 C32 1.396(7) . ?
C26 C25 1.395(7) . ?
C26 C7 1.427(6) . ?
C32 C31 1.388(7) . ?
C19 C20 1.392(7) . ?
C34 C35 1.398(7) . ?
C35 C36 1.390(7) . ?
C42 C47 1.499(7) . ?
C29 C30 1.390(8) . ?
C12 C13 1.402(7) . ?
C15 C14 1.392(9) . ?
C15 C16 1.390(8) . ?
C14 C13 1.393(7) . ?
C31 C30 1.397(8) . ?
C30 C33 1.510(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ni1 N10 170.47(19) . . ?
N2 Ni1 N6 94.70(18) . . ?
N10 Ni1 N6 94.82(18) . . ?
C53 Co40 C51 68.6(2) . . ?
C53 Co40 C41 137.8(2) . . ?
C53 Co40 C43 112.8(2) . . ?
C53 Co40 C52 40.6(2) . . ?
C53 Co40 C42 111.4(2) . . ?
C53 Co40 C54 41.0(2) . . ?
C45 Co40 C53 177.9(2) . . ?
C45 Co40 C44 40.8(2) . . ?
C45 Co40 C51 110.0(2) . . ?
C45 Co40 C41 40.9(2) . . ?
C45 Co40 C55 111.3(2) . . ?
C45 Co40 C43 68.6(2) . . ?
C45 Co40 C52 137.4(2) . . ?
C45 Co40 C42 68.6(2) . . ?
C45 Co40 C54 140.3(2) . . ?
C44 Co40 C53 141.2(2) . . ?
C44 Co40 C51 137.5(2) . . ?
C44 Co40 C41 68.7(2) . . ?
C44 Co40 C43 40.8(2) . . ?
C44 Co40 C52 177.9(2) . . ?
C44 Co40 C42 68.7(2) . . ?
C44 Co40 C54 112.1(2) . . ?
C51 Co40 C41 111.2(2) . . ?
C55 Co40 C53 68.7(2) . . ?
C55 Co40 C44 110.5(2) . . ?
C55 Co40 C51 41.0(2) . . ?
C55 Co40 C41 140.0(2) . . ?
C55 Co40 C43 138.1(2) . . ?
C55 Co40 C52 68.8(2) . . ?
C55 Co40 C42 179.0(2) . . ?
C55 Co40 C54 40.9(2) . . ?
C43 Co40 C51 178.2(2) . . ?
C43 Co40 C41 68.5(2) . . ?
C52 Co40 C51 40.8(2) . . ?
C52 Co40 C41 110.4(2) . . ?
C52 Co40 C43 141.0(2) . . ?
C52 Co40 C42 112.0(2) . . ?
C52 Co40 C54 68.8(2) . . ?
C42 Co40 C51 140.0(2) . . ?
C42 Co40 C41 40.6(2) . . ?
C42 Co40 C43 40.9(2) . . ?
C42 Co40 C54 138.5(2) . . ?
C54 Co40 C51 69.0(2) . . ?
C54 Co40 C41 178.7(2) . . ?
C54 Co40 C43 111.3(2) . . ?
N3 N2 Ni1 129.0(3) . . ?
N3 N2 C12 111.4(4) . . ?
C12 N2 Ni1 119.6(3) . . ?
C52 C53 Co40 69.8(3) . . ?
C52 C53 C54 108.5(4) . . ?
C52 C53 C58 126.1(5) . . ?
C54 C53 Co40 69.7(3) . . ?
C54 C53 C58 125.4(5) . . ?
C58 C53 Co40 128.7(4) . . ?
N9 N10 Ni1 128.2(3) . . ?
N9 N10 C34 111.3(4) . . ?
C34 N10 Ni1 120.4(3) . . ?
C5 N6 Ni1 125.5(3) . . ?
C7 N6 Ni1 125.7(3) . . ?
C7 N6 C5 108.7(4) . . ?
N3 C4 C18 113.7(4) . . ?
N3 C4 C5 129.0(4) . . ?
C5 C4 C18 117.3(4) . . ?
C44 C45 Co40 69.8(3) . . ?
C44 C45 C41 108.3(5) . . ?
C44 C45 C50 126.8(5) . . ?
C41 C45 Co40 70.2(3) . . ?
C41 C45 C50 124.9(5) . . ?
C50 C45 Co40 126.3(4) . . ?
C4 N3 N2 120.3(4) . . ?
C45 C44 Co40 69.4(3) . . ?
C45 C44 C43 108.0(4) . . ?
C45 C44 C49 126.6(6) . . ?
C43 C44 Co40 69.9(3) . . ?
C43 C44 C49 125.4(5) . . ?
C49 C44 Co40 127.5(4) . . ?
C8 N9 N10 121.2(4) . . ?
C55 C51 Co40 69.1(3) . . ?
C55 C51 C56 127.3(5) . . ?
C52 C51 Co40 69.4(3) . . ?
C52 C51 C55 107.6(4) . . ?
C52 C51 C56 125.0(5) . . ?
C56 C51 Co40 130.0(4) . . ?
C45 C41 Co40 68.9(3) . . ?
C45 C41 C46 126.2(5) . . ?
C42 C41 Co40 69.4(3) . . ?
C42 C41 C45 107.6(4) . . ?
C42 C41 C46 126.1(5) . . ?
C46 C41 Co40 128.4(4) . . ?
C51 C55 Co40 69.8(3) . . ?
C51 C55 C60 124.9(5) . . ?
C54 C55 Co40 69.9(3) . . ?
C54 C55 C51 108.3(4) . . ?
C54 C55 C60 126.6(5) . . ?
C60 C55 Co40 129.5(4) . . ?
C23 C18 C4 120.5(4) . . ?
C19 C18 C4 121.5(4) . . ?
C19 C18 C23 118.0(4) . . ?
C44 C43 Co40 69.3(3) . . ?
C44 C43 C48 126.7(6) . . ?
C44 C43 C42 107.9(5) . . ?
C48 C43 Co40 128.9(4) . . ?
C42 C43 Co40 69.5(3) . . ?
C42 C43 C48 125.4(6) . . ?
C12 C17 C16 120.4(5) . . ?
C38 C39 C34 120.5(5) . . ?
C53 C52 Co40 69.7(3) . . ?
C53 C52 C51 108.3(4) . . ?
C53 C52 C57 126.6(5) . . ?
C51 C52 Co40 69.7(3) . . ?
C51 C52 C57 125.1(5) . . ?
C57 C52 Co40 128.5(4) . . ?
N6 C5 C4 121.5(4) . . ?
N6 C5 C25 108.8(4) . . ?
C25 C5 C4 129.7(4) . . ?
C22 C23 C18 121.1(5) . . ?
C27 C28 C29 120.8(5) . . ?
C36 C37 C38 118.7(5) . . ?
N9 C8 C27 113.0(4) . . ?
N9 C8 C7 128.3(5) . . ?
C7 C8 C27 118.7(4) . . ?
C22 C21 C24 120.5(5) . . ?
C22 C21 C20 118.1(5) . . ?
C20 C21 C24 121.4(5) . . ?
C28 C27 C8 121.5(4) . . ?
C28 C27 C32 118.4(5) . . ?
C32 C27 C8 120.0(4) . . ?
C25 C26 C7 106.6(4) . . ?
C26 C25 C5 107.0(4) . . ?
C31 C32 C27 120.8(5) . . ?
C20 C19 C18 120.7(5) . . ?
C21 C22 C23 121.0(5) . . ?
C39 C34 N10 118.5(4) . . ?
C35 C34 N10 122.9(4) . . ?
C35 C34 C39 118.6(5) . . ?
C36 C35 C34 120.0(5) . . ?
C41 C42 Co40 70.0(3) . . ?
C41 C42 C43 108.2(5) . . ?
C41 C42 C47 125.9(5) . . ?
C43 C42 Co40 69.7(3) . . ?
C43 C42 C47 125.9(5) . . ?
C47 C42 Co40 127.5(4) . . ?
N6 C7 C8 121.5(4) . . ?
N6 C7 C26 108.9(4) . . ?
C26 C7 C8 129.5(5) . . ?
C53 C54 Co40 69.3(3) . . ?
C53 C54 C59 126.3(5) . . ?
C55 C54 Co40 69.2(3) . . ?
C55 C54 C53 107.4(4) . . ?
C55 C54 C59 126.3(5) . . ?
C59 C54 Co40 128.6(4) . . ?
C30 C29 C28 120.8(5) . . ?
C37 C36 C35 121.5(5) . . ?
C17 C12 N2 124.5(5) . . ?
C17 C12 C13 118.1(5) . . ?
C13 C12 N2 117.3(5) . . ?
C16 C15 C14 119.1(5) . . ?
C15 C14 C13 120.0(5) . . ?
C15 C16 C17 120.9(5) . . ?
C14 C13 C12 121.4(5) . . ?
C19 C20 C21 121.1(5) . . ?
C32 C31 C30 120.7(5) . . ?
C29 C30 C31 118.4(5) . . ?
C29 C30 C33 120.5(5) . . ?
C31 C30 C33 121.0(5) . . ?
C39 C38 C37 120.7(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.463(17)
2 0.537(17)

####################################################################### 
# 
# 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_mo_0587_mu415_0m
_database_code_depnum_ccdc_archive 'CCDC 1860791'
_audit_update_record             
;
2018-08-07 deposited with the CCDC.
2018-11-06 downloaded from the CCDC.
;
_audit_creation_date             2018-06-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C32 H26 N5 Ni), C7 H7'
_chemical_formula_sum            'C135 H111 N20 Ni4'
_chemical_formula_weight         2248.27
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   28.6944(17)
_cell_length_b                   7.3064(5)
_cell_length_c                   28.2539(17)
_cell_angle_alpha                90
_cell_angle_beta                 113.099(2)
_cell_angle_gamma                90
_cell_volume                     5448.6(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.755
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1329 before and 0.0612 after correction.
The Ratio of minimum to maximum transmission is 0.8916.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark blue'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2346
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            43574
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.156
_diffrn_reflns_theta_min         2.250
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            CMOS
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.804
_reflns_Friedel_fraction_full    0.958
_reflns_Friedel_fraction_max     0.942
_reflns_number_gt                10141
_reflns_number_total             11737
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V.8.35A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX3 v.2015.9-0 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V.8.35A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Flack x determined using 3838 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         11737
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0298P)²+3.2367P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0752
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C431(0.5) H43A(0.5) H43B(0.5) H43C(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C201(H201), C191(H191), C231(H231), C221(H221), C252(H252), C192(H192),
 C261(H261), C251(H251), C232(H232), C222(H222), C202(H202), C312(H312),
 C132(H132), C372(H372), C262(H262), C362(H362), C352(H352), C171(H171),
 C382(H382), C172(H172), C162(H162), C152(H152), C321(H321), C142(H142),
 C161(H161), C141(H141), C392(H392), C391(H391), C131(H131), C281(H281),
 C351(H351), C282(H282), C322(H322), C151(H151), C381(H381), C311(H311),
 C361(H361), C292(H292), C291(H291), C371(H371), C411(H411), C401(H401)
3.b Idealised Me refined as rotating group:
 C241(H24A,H24B,H24C), C242(H24D,H24E,H24F), C331(H33A,H33B,H33C), C332(H33D,
 H33E,H33F), C431(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni11 Ni 0.39291(2) 0.20887(6) 0.75816(2) 0.01790(11) Uani 1 1 d . . . . .
Ni12 Ni 0.30345(2) 0.68016(6) 0.81101(2) 0.01754(11) Uani 1 1 d . . . . .
N22 N 0.37111(9) 0.6804(4) 0.85223(9) 0.0171(5) Uani 1 1 d . . . . .
N61 N 0.32263(9) 0.2303(4) 0.73887(9) 0.0174(6) Uani 1 1 d . . . . .
N62 N 0.31432(9) 0.7194(4) 0.75076(9) 0.0176(6) Uani 1 1 d . . . . .
N32 N 0.41105(9) 0.6812(4) 0.84021(9) 0.0179(6) Uani 1 1 d . . . . .
N31 N 0.37431(9) 0.1784(4) 0.85033(9) 0.0182(6) Uani 1 1 d . . . . .
N21 N 0.40653(9) 0.1916(4) 0.82743(8) 0.0175(5) Uani 1 1 d . . . . .
N91 N 0.34934(10) 0.2617(4) 0.64859(10) 0.0191(6) Uani 1 1 d . . . . .
N92 N 0.20527(9) 0.7238(4) 0.73031(9) 0.0179(6) Uani 1 1 d . . . . .
N102 N 0.23402(9) 0.6839(4) 0.77879(9) 0.0172(5) Uani 1 1 d . . . . .
N101 N 0.38919(9) 0.2288(4) 0.69155(9) 0.0187(6) Uani 1 1 d . . . . .
C181 C 0.29646(11) 0.1696(5) 0.85891(11) 0.0166(7) Uani 1 1 d . . . . .
C122 C 0.38503(11) 0.6645(5) 0.90686(11) 0.0174(7) Uani 1 1 d . . . . .
C72 C 0.27749(12) 0.7627(5) 0.70443(12) 0.0179(7) Uani 1 1 d . . . . .
C201 C 0.29489(11) 0.1941(5) 0.94342(11) 0.0197(7) Uani 1 1 d . . . . .
H201 H 0.310567 0.233766 0.978146 0.024 Uiso 1 1 calc R . . . .
C52 C 0.36032(12) 0.7363(5) 0.74795(11) 0.0166(7) Uani 1 1 d . . . . .
C71 C 0.28875(12) 0.2706(5) 0.69075(12) 0.0177(7) Uani 1 1 d . . . . .
C191 C 0.31908(11) 0.2238(5) 0.91043(11) 0.0189(7) Uani 1 1 d . . . . .
H191 H 0.351324 0.281559 0.922810 0.023 Uiso 1 1 calc R . . . .
C231 C 0.24985(12) 0.0812(5) 0.84248(12) 0.0186(7) Uani 1 1 d . . . . .
H231 H 0.234164 0.040584 0.807845 0.022 Uiso 1 1 calc R . . . .
C42 C 0.40599(11) 0.7043(5) 0.79113(11) 0.0185(7) Uani 1 1 d . . . . .
C182 C 0.45554(11) 0.7008(5) 0.78601(11) 0.0187(6) Uani 1 1 d . . . . .
C221 C 0.22606(13) 0.0516(5) 0.87590(13) 0.0204(8) Uani 1 1 d . . . . .
H221 H 0.194071 -0.007950 0.863758 0.025 Uiso 1 1 calc R . . . .
C252 C 0.35214(13) 0.7960(5) 0.69649(12) 0.0200(7) Uani 1 1 d . . . . .
H252 H 0.377635 0.819607 0.683716 0.024 Uiso 1 1 calc R . . . .
C192 C 0.49925(12) 0.7628(5) 0.82620(13) 0.0211(8) Uani 1 1 d . . . . .
H192 H 0.496978 0.809568 0.856600 0.025 Uiso 1 1 calc R . . . .
C51 C 0.29840(11) 0.2292(5) 0.77146(11) 0.0175(7) Uani 1 1 d . . . . .
C261 C 0.23998(12) 0.3033(5) 0.69310(12) 0.0193(7) Uani 1 1 d . . . . .
H261 H 0.209602 0.337048 0.665215 0.023 Uiso 1 1 calc R . . . .
C251 C 0.24580(12) 0.2768(5) 0.74248(12) 0.0175(7) Uani 1 1 d . . . . .
H251 H 0.220159 0.287354 0.755708 0.021 Uiso 1 1 calc R . . . .
C232 C 0.46086(13) 0.6280(5) 0.74262(13) 0.0220(8) Uani 1 1 d . . . . .
H232 H 0.431955 0.581825 0.715013 0.026 Uiso 1 1 calc R . . . .
C211 C 0.24811(13) 0.1074(5) 0.92691(12) 0.0213(8) Uani 1 1 d . . . . .
C222 C 0.50776(13) 0.6225(5) 0.73944(14) 0.0267(8) Uani 1 1 d . . . . .
H222 H 0.510373 0.572503 0.709539 0.032 Uiso 1 1 calc R . . . .
C202 C 0.54599(12) 0.7571(5) 0.82231(13) 0.0244(8) Uani 1 1 d . . . . .
H202 H 0.575134 0.801286 0.850000 0.029 Uiso 1 1 calc R . . . .
C312 C 0.10666(14) 0.9493(6) 0.59321(14) 0.0300(9) Uani 1 1 d . . . . .
H312 H 0.078706 1.022623 0.591521 0.036 Uiso 1 1 calc R . . . .
C132 C 0.35485(12) 0.7547(5) 0.92754(12) 0.0203(8) Uani 1 1 d . . . . .
H132 H 0.326935 0.826463 0.906116 0.024 Uiso 1 1 calc R . . . .
C372 C 0.15335(13) 0.6009(5) 0.87305(13) 0.0246(8) Uani 1 1 d . . . . .
H372 H 0.136047 0.585293 0.895358 0.030 Uiso 1 1 calc R . . . .
C41 C 0.32420(11) 0.1928(5) 0.82447(10) 0.0162(6) Uani 1 1 d . . . . .
C262 C 0.30176(13) 0.8120(5) 0.66997(13) 0.0206(8) Uani 1 1 d . . . . .
H262 H 0.285213 0.848859 0.635083 0.025 Uiso 1 1 calc R . . . .
C362 C 0.12838(12) 0.6745(6) 0.82459(12) 0.0257(8) Uani 1 1 d . . . . .
H362 H 0.093833 0.709316 0.813635 0.031 Uiso 1 1 calc R . . . .
C121 C 0.45737(11) 0.1782(5) 0.86438(11) 0.0176(7) Uani 1 1 d . . . . .
C212 C 0.55096(11) 0.6878(6) 0.77870(12) 0.0254(7) Uani 1 1 d . . . . .
C352 C 0.15339(11) 0.6979(6) 0.79176(11) 0.0210(7) Uani 1 1 d . . . . .
H352 H 0.135773 0.745091 0.758083 0.025 Uiso 1 1 calc R . . . .
C81 C 0.30267(12) 0.2790(5) 0.64823(12) 0.0186(7) Uani 1 1 d . . . . .
C171 C 0.46983(13) 0.0763(5) 0.90953(12) 0.0210(8) Uani 1 1 d . . . . .
H171 H 0.444189 0.014814 0.916751 0.025 Uiso 1 1 calc R . . . .
C342 C 0.20417(12) 0.6522(5) 0.80836(11) 0.0172(7) Uani 1 1 d . . . . .
C382 C 0.20365(13) 0.5500(5) 0.88900(13) 0.0226(8) Uani 1 1 d . . . . .
H382 H 0.220776 0.497205 0.922057 0.027 Uiso 1 1 calc R . . . .
C172 C 0.42594(12) 0.5608(5) 0.93779(13) 0.0223(8) Uani 1 1 d . . . . .
H172 H 0.447100 0.501942 0.923683 0.027 Uiso 1 1 calc R . . . .
C341 C 0.43456(11) 0.2167(5) 0.68244(11) 0.0200(7) Uani 1 1 d . . . . .
C162 C 0.43566(13) 0.5439(5) 0.98967(13) 0.0254(9) Uani 1 1 d . . . . .
H162 H 0.463075 0.469963 1.011040 0.031 Uiso 1 1 calc R . . . .
C152 C 0.40578(13) 0.6338(5) 1.01060(13) 0.0274(9) Uani 1 1 d . . . . .
H152 H 0.412948 0.622541 1.046279 0.033 Uiso 1 1 calc R . . . .
C321 C 0.27330(13) 0.4299(5) 0.56160(13) 0.0242(8) Uani 1 1 d . . . . .
H321 H 0.305063 0.490669 0.572521 0.029 Uiso 1 1 calc R . . . .
C142 C 0.36570(13) 0.7393(5) 0.97973(12) 0.0255(8) Uani 1 1 d . . . . .
H142 H 0.345396 0.801935 0.994189 0.031 Uiso 1 1 calc R . . . .
C161 C 0.51987(13) 0.0660(5) 0.94356(13) 0.0248(8) Uani 1 1 d . . . . .
H161 H 0.528700 -0.005488 0.973920 0.030 Uiso 1 1 calc R . . . .
C141 C 0.54464(13) 0.2613(5) 0.88964(13) 0.0246(8) Uani 1 1 d . . . . .
H141 H 0.570202 0.326582 0.883225 0.030 Uiso 1 1 calc R . . . .
C392 C 0.22891(13) 0.5759(5) 0.85685(12) 0.0196(7) Uani 1 1 d . . . . .
H392 H 0.263489 0.541373 0.867962 0.024 Uiso 1 1 calc R . . . .
C391 C 0.47484(13) 0.1182(5) 0.71682(13) 0.0225(8) Uani 1 1 d . . . . .
H391 H 0.471193 0.057083 0.744847 0.027 Uiso 1 1 calc R . . . .
C131 C 0.49481(12) 0.2695(5) 0.85450(12) 0.0204(8) Uani 1 1 d . . . . .
H131 H 0.486374 0.337710 0.823624 0.024 Uiso 1 1 calc R . . . .
C281 C 0.21696(11) 0.2213(5) 0.57754(11) 0.0208(7) Uani 1 1 d . . . . .
H281 H 0.209585 0.137768 0.599439 0.025 Uiso 1 1 calc R . . . .
C271 C 0.26343(13) 0.3107(5) 0.59536(12) 0.0202(8) Uani 1 1 d . . . . .
C82 C 0.22587(12) 0.7597(5) 0.69589(12) 0.0191(7) Uani 1 1 d . . . . .
C272 C 0.18620(13) 0.8022(5) 0.64417(12) 0.0209(8) Uani 1 1 d . . . . .
C351 C 0.44037(13) 0.3052(5) 0.64101(12) 0.0252(8) Uani 1 1 d . . . . .
H351 H 0.412907 0.371195 0.616630 0.030 Uiso 1 1 calc R . . . .
C282 C 0.18772(12) 0.7311(5) 0.59916(12) 0.0239(8) Uani 1 1 d . . . . .
H282 H 0.214931 0.653812 0.600788 0.029 Uiso 1 1 calc R . . . .
C302 C 0.10889(14) 0.8801(6) 0.54820(14) 0.0314(9) Uani 1 1 d . . . . .
C322 C 0.14509(13) 0.9115(5) 0.64036(13) 0.0253(8) Uani 1 1 d . . . . .
H322 H 0.143411 0.961082 0.670732 0.030 Uiso 1 1 calc R . . . .
C151 C 0.55725(12) 0.1587(5) 0.93393(12) 0.0258(8) Uani 1 1 d . . . . .
H151 H 0.591511 0.151673 0.957736 0.031 Uiso 1 1 calc R . . . .
C381 C 0.52022(14) 0.1078(5) 0.71084(14) 0.0280(9) Uani 1 1 d . . . . .
H381 H 0.547377 0.038278 0.734457 0.034 Uiso 1 1 calc R . . . .
C311 C 0.23740(13) 0.4600(5) 0.51262(13) 0.0255(8) Uani 1 1 d . . . . .
H311 H 0.244841 0.542138 0.490458 0.031 Uiso 1 1 calc R . . . .
C361 C 0.48634(13) 0.2957(6) 0.63586(13) 0.0301(9) Uani 1 1 d . . . . .
H361 H 0.490359 0.357192 0.608071 0.036 Uiso 1 1 calc R . . . .
C292 C 0.14966(13) 0.7725(6) 0.55190(13) 0.0301(9) Uani 1 1 d . . . . .
H292 H 0.151709 0.725657 0.521413 0.036 Uiso 1 1 calc R . . . .
C291 C 0.18127(13) 0.2522(5) 0.52830(12) 0.0250(8) Uani 1 1 d . . . . .
H291 H 0.149729 0.189784 0.517011 0.030 Uiso 1 1 calc R . . . .
C371 C 0.52644(12) 0.1982(7) 0.67053(12) 0.0293(8) Uani 1 1 d . . . . .
H371 H 0.557920 0.193134 0.666835 0.035 Uiso 1 1 calc R . . . .
C301 C 0.19073(13) 0.3730(5) 0.49507(12) 0.0241(8) Uani 1 1 d . . . . .
C241 C 0.22125(15) 0.0741(6) 0.96219(14) 0.0340(10) Uani 1 1 d . . . . .
H24A H 0.225547 -0.054190 0.973232 0.051 Uiso 1 1 calc GR . . . .
H24B H 0.185100 0.100917 0.944011 0.051 Uiso 1 1 calc GR . . . .
H24C H 0.235564 0.153715 0.992394 0.051 Uiso 1 1 calc GR . . . .
C242 C 0.60146(12) 0.6866(7) 0.77369(14) 0.0341(9) Uani 1 1 d . . . . .
H24D H 0.613525 0.560278 0.775480 0.051 Uiso 1 1 calc GR . . . .
H24E H 0.626038 0.758169 0.801744 0.051 Uiso 1 1 calc GR . . . .
H24F H 0.597595 0.740521 0.740598 0.051 Uiso 1 1 calc GR . . . .
C331 C 0.15161(14) 0.4066(6) 0.44148(13) 0.0347(10) Uani 1 1 d . . . . .
H33A H 0.161312 0.514180 0.426727 0.052 Uiso 1 1 calc GR . . . .
H33B H 0.118518 0.427903 0.443027 0.052 Uiso 1 1 calc GR . . . .
H33C H 0.149609 0.299429 0.419906 0.052 Uiso 1 1 calc GR . . . .
C411 C 0.04858(19) 0.4290(8) 0.5038(2) 0.0595(15) Uani 1 1 d . . . . .
H411 H 0.082419 0.429334 0.505834 0.071 Uiso 1 1 calc R . . . .
C401 C 0.00898(19) 0.4284(7) 0.4558(2) 0.0534(13) Uani 1 1 d . . . . .
H401 H 0.016229 0.427605 0.425746 0.064 Uiso 1 1 calc R . . . .
C332 C 0.06713(16) 0.9202(7) 0.49675(15) 0.0455(12) Uani 1 1 d . . . . .
H33D H 0.042714 0.819167 0.487105 0.068 Uiso 1 1 calc GR . . . .
H33E H 0.081554 0.933703 0.470729 0.068 Uiso 1 1 calc GR . . . .
H33F H 0.049945 1.033859 0.498945 0.068 Uiso 1 1 calc GR . . . .
C421 C 0.04021(17) 0.4290(6) 0.5490(2) 0.0494(12) Uani 1 1 d . . . . .
C431 C 0.0844(4) 0.4178(13) 0.6021(4) 0.049(2) Uani 0.5 1 d . . P . .
H43A H 0.111300 0.340713 0.599757 0.073 Uiso 0.5 1 calc GR . P . .
H43B H 0.072248 0.364724 0.627077 0.073 Uiso 0.5 1 calc GR . P . .
H43C H 0.097631 0.540994 0.613355 0.073 Uiso 0.5 1 calc GR . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni11 N61 1.878(2) . ?
Ni11 N21 1.844(2) . ?
Ni11 N101 1.848(2) . ?
Ni12 N22 1.831(2) . ?
Ni12 N62 1.869(2) . ?
Ni12 N102 1.837(2) . ?
N22 N32 1.317(3) . ?
N22 C122 1.439(4) . ?
N61 C71 1.358(4) . ?
N61 C51 1.354(4) . ?
N62 C72 1.358(4) . ?
N62 C52 1.359(4) . ?
N32 C42 1.347(4) . ?
N31 N21 1.324(3) . ?
N31 C41 1.337(4) . ?
N21 C121 1.426(4) . ?
N91 N101 1.323(4) . ?
N91 C81 1.341(4) . ?
N92 N102 1.325(3) . ?
N92 C82 1.347(4) . ?
N102 C342 1.431(4) . ?
N101 C341 1.426(4) . ?
C181 C191 1.398(4) . ?
C181 C231 1.391(5) . ?
C181 C41 1.489(4) . ?
C122 C132 1.387(5) . ?
C122 C172 1.382(5) . ?
C72 C262 1.447(5) . ?
C72 C82 1.404(5) . ?
C201 H201 0.9500 . ?
C201 C191 1.380(4) . ?
C201 C211 1.389(5) . ?
C52 C42 1.416(4) . ?
C52 C252 1.446(4) . ?
C71 C261 1.447(5) . ?
C71 C81 1.408(4) . ?
C191 H191 0.9500 . ?
C231 H231 0.9500 . ?
C231 C221 1.382(5) . ?
C42 C182 1.485(4) . ?
C182 C192 1.397(4) . ?
C182 C232 1.398(4) . ?
C221 H221 0.9500 . ?
C221 C211 1.389(5) . ?
C252 H252 0.9500 . ?
C252 C262 1.347(5) . ?
C192 H192 0.9500 . ?
C192 C202 1.388(5) . ?
C51 C251 1.449(4) . ?
C51 C41 1.411(4) . ?
C261 H261 0.9500 . ?
C261 C251 1.353(4) . ?
C251 H251 0.9500 . ?
C232 H232 0.9500 . ?
C232 C222 1.384(5) . ?
C211 C241 1.500(5) . ?
C222 H222 0.9500 . ?
C222 C212 1.384(5) . ?
C202 H202 0.9500 . ?
C202 C212 1.390(5) . ?
C312 H312 0.9500 . ?
C312 C302 1.393(5) . ?
C312 C322 1.384(5) . ?
C132 H132 0.9500 . ?
C132 C142 1.387(4) . ?
C372 H372 0.9500 . ?
C372 C362 1.381(5) . ?
C372 C382 1.384(5) . ?
C262 H262 0.9500 . ?
C362 H362 0.9500 . ?
C362 C352 1.388(4) . ?
C121 C171 1.397(5) . ?
C121 C131 1.383(5) . ?
C212 C242 1.510(4) . ?
C352 H352 0.9500 . ?
C352 C342 1.385(4) . ?
C81 C271 1.494(4) . ?
C171 H171 0.9500 . ?
C171 C161 1.382(5) . ?
C342 C392 1.388(4) . ?
C382 H382 0.9500 . ?
C382 C392 1.379(5) . ?
C172 H172 0.9500 . ?
C172 C162 1.386(5) . ?
C341 C391 1.384(5) . ?
C341 C351 1.403(5) . ?
C162 H162 0.9500 . ?
C162 C152 1.383(5) . ?
C152 H152 0.9500 . ?
C152 C142 1.375(5) . ?
C321 H321 0.9500 . ?
C321 C271 1.400(5) . ?
C321 C311 1.381(5) . ?
C142 H142 0.9500 . ?
C161 H161 0.9500 . ?
C161 C151 1.383(5) . ?
C141 H141 0.9500 . ?
C141 C131 1.386(5) . ?
C141 C151 1.380(5) . ?
C392 H392 0.9500 . ?
C391 H391 0.9500 . ?
C391 C381 1.379(5) . ?
C131 H131 0.9500 . ?
C281 H281 0.9500 . ?
C281 C271 1.390(5) . ?
C281 C291 1.385(4) . ?
C82 C272 1.491(5) . ?
C272 C282 1.390(5) . ?
C272 C322 1.393(5) . ?
C351 H351 0.9500 . ?
C351 C361 1.384(5) . ?
C282 H282 0.9500 . ?
C282 C292 1.387(5) . ?
C302 C292 1.379(5) . ?
C302 C332 1.506(5) . ?
C322 H322 0.9500 . ?
C151 H151 0.9500 . ?
C381 H381 0.9500 . ?
C381 C371 1.387(5) . ?
C311 H311 0.9500 . ?
C311 C301 1.386(5) . ?
C361 H361 0.9500 . ?
C361 C371 1.381(5) . ?
C292 H292 0.9500 . ?
C291 H291 0.9500 . ?
C291 C301 1.391(5) . ?
C371 H371 0.9500 . ?
C301 C331 1.510(5) . ?
C241 H24A 0.9800 . ?
C241 H24B 0.9800 . ?
C241 H24C 0.9800 . ?
C242 H24D 0.9800 . ?
C242 H24E 0.9800 . ?
C242 H24F 0.9800 . ?
C331 H33A 0.9800 . ?
C331 H33B 0.9800 . ?
C331 H33C 0.9800 . ?
C411 H411 0.9500 . ?
C411 C401 1.386(7) . ?
C411 C421 1.390(7) . ?
C401 H401 0.9500 . ?
C401 C421 1.364(6) 2_556 ?
C332 H33D 0.9800 . ?
C332 H33E 0.9800 . ?
C332 H33F 0.9800 . ?
C421 C431 1.540(10) . ?
C431 H43A 0.9800 . ?
C431 H43B 0.9800 . ?
C431 H43C 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
N21 Ni11 N61 94.02(10) . . ?
N21 Ni11 N101 171.78(11) . . ?
N101 Ni11 N61 94.10(11) . . ?
N22 Ni12 N62 93.73(10) . . ?
N22 Ni12 N102 171.26(10) . . ?
N102 Ni12 N62 94.72(10) . . ?
N32 N22 Ni12 130.46(19) . . ?
N32 N22 C122 111.9(2) . . ?
C122 N22 Ni12 117.45(19) . . ?
C71 N61 Ni11 125.0(2) . . ?
C51 N61 Ni11 125.6(2) . . ?
C51 N61 C71 109.0(3) . . ?
C72 N62 Ni12 124.7(2) . . ?
C72 N62 C52 109.2(2) . . ?
C52 N62 Ni12 125.5(2) . . ?
N22 N32 C42 120.9(2) . . ?
N21 N31 C41 122.3(2) . . ?
N31 N21 Ni11 128.76(18) . . ?
N31 N21 C121 110.3(2) . . ?
C121 N21 Ni11 120.79(18) . . ?
N101 N91 C81 121.7(3) . . ?
N102 N92 C82 121.2(3) . . ?
N92 N102 Ni12 129.04(19) . . ?
N92 N102 C342 111.5(2) . . ?
C342 N102 Ni12 119.31(19) . . ?
N91 N101 Ni11 129.2(2) . . ?
N91 N101 C341 111.6(2) . . ?
C341 N101 Ni11 119.14(19) . . ?
C191 C181 C41 119.9(3) . . ?
C231 C181 C191 118.2(3) . . ?
C231 C181 C41 121.7(3) . . ?
C132 C122 N22 117.2(3) . . ?
C172 C122 N22 122.1(3) . . ?
C172 C122 C132 120.7(3) . . ?
N62 C72 C262 108.0(3) . . ?
N62 C72 C82 122.1(3) . . ?
C82 C72 C262 129.9(3) . . ?
C191 C201 H201 119.3 . . ?
C191 C201 C211 121.4(3) . . ?
C211 C201 H201 119.3 . . ?
N62 C52 C42 121.8(3) . . ?
N62 C52 C252 107.9(3) . . ?
C42 C52 C252 130.3(3) . . ?
N61 C71 C261 108.4(3) . . ?
N61 C71 C81 122.2(3) . . ?
C81 C71 C261 129.4(3) . . ?
C181 C191 H191 119.8 . . ?
C201 C191 C181 120.5(3) . . ?
C201 C191 H191 119.8 . . ?
C181 C231 H231 119.6 . . ?
C221 C231 C181 120.8(3) . . ?
C221 C231 H231 119.6 . . ?
N32 C42 C52 126.7(3) . . ?
N32 C42 C182 112.2(2) . . ?
C52 C42 C182 121.1(3) . . ?
C192 C182 C42 120.3(3) . . ?
C192 C182 C232 117.7(3) . . ?
C232 C182 C42 122.0(3) . . ?
C231 C221 H221 119.4 . . ?
C231 C221 C211 121.2(3) . . ?
C211 C221 H221 119.4 . . ?
C52 C252 H252 126.2 . . ?
C262 C252 C52 107.5(3) . . ?
C262 C252 H252 126.2 . . ?
C182 C192 H192 119.6 . . ?
C202 C192 C182 120.9(3) . . ?
C202 C192 H192 119.6 . . ?
N61 C51 C251 108.3(3) . . ?
N61 C51 C41 121.8(3) . . ?
C41 C51 C251 129.9(3) . . ?
C71 C261 H261 126.5 . . ?
C251 C261 C71 107.1(3) . . ?
C251 C261 H261 126.5 . . ?
C51 C251 H251 126.4 . . ?
C261 C251 C51 107.3(3) . . ?
C261 C251 H251 126.4 . . ?
C182 C232 H232 119.6 . . ?
C222 C232 C182 120.8(3) . . ?
C222 C232 H232 119.6 . . ?
C201 C211 C241 122.1(3) . . ?
C221 C211 C201 118.0(3) . . ?
C221 C211 C241 119.9(3) . . ?
C232 C222 H222 119.1 . . ?
C232 C222 C212 121.7(3) . . ?
C212 C222 H222 119.1 . . ?
C192 C202 H202 119.4 . . ?
C192 C202 C212 121.3(3) . . ?
C212 C202 H202 119.4 . . ?
C302 C312 H312 119.9 . . ?
C322 C312 H312 119.9 . . ?
C322 C312 C302 120.1(4) . . ?
C122 C132 H132 120.2 . . ?
C122 C132 C142 119.5(3) . . ?
C142 C132 H132 120.2 . . ?
C362 C372 H372 120.1 . . ?
C362 C372 C382 119.8(3) . . ?
C382 C372 H372 120.1 . . ?
N31 C41 C181 111.7(2) . . ?
N31 C41 C51 126.8(3) . . ?
C51 C41 C181 121.5(3) . . ?
C72 C262 H262 126.3 . . ?
C252 C262 C72 107.4(3) . . ?
C252 C262 H262 126.3 . . ?
C372 C362 H362 119.8 . . ?
C372 C362 C352 120.5(3) . . ?
C352 C362 H362 119.8 . . ?
C171 C121 N21 121.8(3) . . ?
C131 C121 N21 118.2(3) . . ?
C131 C121 C171 120.0(3) . . ?
C222 C212 C202 117.7(3) . . ?
C222 C212 C242 120.9(3) . . ?
C202 C212 C242 121.4(3) . . ?
C362 C352 H352 120.2 . . ?
C342 C352 C362 119.7(3) . . ?
C342 C352 H352 120.2 . . ?
N91 C81 C71 127.3(3) . . ?
N91 C81 C271 112.4(3) . . ?
C71 C81 C271 120.3(3) . . ?
C121 C171 H171 120.4 . . ?
C161 C171 C121 119.2(3) . . ?
C161 C171 H171 120.4 . . ?
C352 C342 N102 123.7(3) . . ?
C352 C342 C392 119.6(3) . . ?
C392 C342 N102 116.7(3) . . ?
C372 C382 H382 120.0 . . ?
C392 C382 C372 119.9(3) . . ?
C392 C382 H382 120.0 . . ?
C122 C172 H172 120.5 . . ?
C122 C172 C162 119.1(3) . . ?
C162 C172 H172 120.5 . . ?
C391 C341 N101 118.4(3) . . ?
C391 C341 C351 119.0(3) . . ?
C351 C341 N101 122.5(3) . . ?
C172 C162 H162 119.7 . . ?
C152 C162 C172 120.6(3) . . ?
C152 C162 H162 119.7 . . ?
C162 C152 H152 120.0 . . ?
C142 C152 C162 120.0(3) . . ?
C142 C152 H152 120.0 . . ?
C271 C321 H321 119.6 . . ?
C311 C321 H321 119.6 . . ?
C311 C321 C271 120.8(3) . . ?
C132 C142 H142 119.9 . . ?
C152 C142 C132 120.2(3) . . ?
C152 C142 H142 119.9 . . ?
C171 C161 H161 119.6 . . ?
C171 C161 C151 120.7(3) . . ?
C151 C161 H161 119.6 . . ?
C131 C141 H141 119.9 . . ?
C151 C141 H141 119.9 . . ?
C151 C141 C131 120.2(3) . . ?
C342 C392 H392 119.8 . . ?
C382 C392 C342 120.5(3) . . ?
C382 C392 H392 119.8 . . ?
C341 C391 H391 119.6 . . ?
C381 C391 C341 120.7(3) . . ?
C381 C391 H391 119.6 . . ?
C121 C131 C141 120.0(3) . . ?
C121 C131 H131 120.0 . . ?
C141 C131 H131 120.0 . . ?
C271 C281 H281 119.6 . . ?
C291 C281 H281 119.6 . . ?
C291 C281 C271 120.9(3) . . ?
C321 C271 C81 120.2(3) . . ?
C281 C271 C81 121.9(3) . . ?
C281 C271 C321 117.9(3) . . ?
N92 C82 C72 127.6(3) . . ?
N92 C82 C272 111.4(3) . . ?
C72 C82 C272 120.9(3) . . ?
C282 C272 C82 122.2(3) . . ?
C282 C272 C322 118.2(3) . . ?
C322 C272 C82 119.5(3) . . ?
C341 C351 H351 120.2 . . ?
C361 C351 C341 119.7(3) . . ?
C361 C351 H351 120.2 . . ?
C272 C282 H282 119.9 . . ?
C292 C282 C272 120.2(3) . . ?
C292 C282 H282 119.9 . . ?
C312 C302 C332 120.4(4) . . ?
C292 C302 C312 118.6(3) . . ?
C292 C302 C332 121.0(4) . . ?
C312 C322 C272 121.3(3) . . ?
C312 C322 H322 119.3 . . ?
C272 C322 H322 119.3 . . ?
C161 C151 H151 120.1 . . ?
C141 C151 C161 119.8(3) . . ?
C141 C151 H151 120.1 . . ?
C391 C381 H381 119.8 . . ?
C391 C381 C371 120.4(3) . . ?
C371 C381 H381 119.8 . . ?
C321 C311 H311 119.3 . . ?
C321 C311 C301 121.4(3) . . ?
C301 C311 H311 119.3 . . ?
C351 C361 H361 119.5 . . ?
C371 C361 C351 120.9(3) . . ?
C371 C361 H361 119.5 . . ?
C282 C292 H292 119.3 . . ?
C302 C292 C282 121.4(3) . . ?
C302 C292 H292 119.3 . . ?
C281 C291 H291 119.4 . . ?
C281 C291 C301 121.2(3) . . ?
C301 C291 H291 119.4 . . ?
C381 C371 H371 120.4 . . ?
C361 C371 C381 119.2(3) . . ?
C361 C371 H371 120.4 . . ?
C311 C301 C291 117.8(3) . . ?
C311 C301 C331 121.2(3) . . ?
C291 C301 C331 121.0(3) . . ?
C211 C241 H24A 109.5 . . ?
C211 C241 H24B 109.5 . . ?
C211 C241 H24C 109.5 . . ?
H24A C241 H24B 109.5 . . ?
H24A C241 H24C 109.5 . . ?
H24B C241 H24C 109.5 . . ?
C212 C242 H24D 109.5 . . ?
C212 C242 H24E 109.5 . . ?
C212 C242 H24F 109.5 . . ?
H24D C242 H24E 109.5 . . ?
H24D C242 H24F 109.5 . . ?
H24E C242 H24F 109.5 . . ?
C301 C331 H33A 109.5 . . ?
C301 C331 H33B 109.5 . . ?
C301 C331 H33C 109.5 . . ?
H33A C331 H33B 109.5 . . ?
H33A C331 H33C 109.5 . . ?
H33B C331 H33C 109.5 . . ?
C401 C411 H411 119.0 . . ?
C401 C411 C421 121.9(5) . . ?
C421 C411 H411 119.0 . . ?
C411 C401 H401 119.4 . . ?
C421 C401 C411 121.1(5) 2_556 . ?
C421 C401 H401 119.4 2_556 . ?
C302 C332 H33D 109.5 . . ?
C302 C332 H33E 109.5 . . ?
C302 C332 H33F 109.5 . . ?
H33D C332 H33E 109.5 . . ?
H33D C332 H33F 109.5 . . ?
H33E C332 H33F 109.5 . . ?
C411 C421 C431 121.5(5) . . ?
C401 C421 C411 117.0(5) 2_556 . ?
C401 C421 C431 121.4(6) 2_556 . ?
C421 C431 H43A 109.5 . . ?
C421 C431 H43B 109.5 . . ?
C421 C431 H43C 109.5 . . ?
H43A C431 H43B 109.5 . . ?
H43A C431 H43C 109.5 . . ?
H43B C431 H43C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_0479_anderson_mu_0m
_database_code_depnum_ccdc_archive 'CCDC 1860790'
_audit_update_record             
;
2018-08-07 deposited with the CCDC.
2018-11-06 downloaded from the CCDC.
;
_audit_creation_date             2018-06-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H32 N6 Ni, 2(C4 H8 O)'
_chemical_formula_sum            'C45 H48 N6 Ni O2'
_chemical_formula_weight         763.60
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   11.8068(14)
_cell_length_b                   13.0124(15)
_cell_length_c                   13.3226(15)
_cell_angle_alpha                71.802(3)
_cell_angle_beta                 84.699(4)
_cell_angle_gamma                79.232(4)
_cell_volume                     1908.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4589
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.99
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1353 before and 0.0621 after correction. The Ratio of minimum to maximum transmission is 0.8581. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   orange
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1151
_diffrn_reflns_av_unetI/netI     0.0913
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            28953
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.802
_diffrn_reflns_theta_max         24.802
_diffrn_reflns_theta_min         2.380
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            CMOS
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4446
_reflns_number_total             6541
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V.8.35A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX3 v.2015.9-0 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V.8.35A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT 2014/5 (Sheldrick, 2015a)'
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         6541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0513
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0360P)²+1.1887P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.1054
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C52(H52A,
 H52B), C54(H54A,H54B), C53(H53A,H53B), C51(H51A,H51B)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C26(H26), C25(H25), C14(H14), C40(H40), C39(H39), C16(H16),
 C31(H31), C23(H23), C37(H37), C17(H17), C35(H35), C41(H41), C44(H44), C20(H20),
  C15(H15), C28(H28), C32(H32), C36(H36), C38(H38), C22(H22), C19(H19),
 C29(H29), C42(H42), C43(H43)
2.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.61876(4) 0.33046(3) 0.49338(3) 0.01678(13) Uani 1 1 d . . . . .
N11 N 0.4824(2) 0.2708(2) 0.5473(2) 0.0170(6) Uani 1 1 d . . . . .
O45 O 0.6137(2) 0.2881(2) 0.9183(2) 0.0397(7) Uani 1 1 d . . . . .
N10 N 0.6525(3) 0.2072(2) 0.7238(2) 0.0214(7) Uani 1 1 d . . . . .
N2 N 0.5593(2) 0.4155(2) 0.3623(2) 0.0173(6) Uani 1 1 d . . . . .
N3 N 0.6136(2) 0.4724(2) 0.2743(2) 0.0171(6) Uani 1 1 d . . . . .
N6 N 0.7564(2) 0.3739(2) 0.4494(2) 0.0163(6) Uani 1 1 d . . . . .
N9 N 0.6990(2) 0.2560(2) 0.6221(2) 0.0186(7) Uani 1 1 d . . . . .
O50 O 0.2579(3) -0.0846(2) 0.5747(2) 0.0537(8) Uani 1 1 d . . . . .
C5 C 0.7974(3) 0.4383(3) 0.3578(2) 0.0164(8) Uani 1 1 d . . . . .
C12 C 0.4458(3) 0.4117(3) 0.3344(2) 0.0170(8) Uani 1 1 d . . . . .
C13 C 0.3489(3) 0.4521(3) 0.3860(3) 0.0191(8) Uani 1 1 d . . . . .
H13 H 0.356924 0.486572 0.437534 0.023 Uiso 1 1 calc R . . . .
C26 C 0.9421(3) 0.3800(3) 0.4726(3) 0.0206(8) Uani 1 1 d . . . . .
H26 H 1.014844 0.366992 0.503419 0.025 Uiso 1 1 calc R . . . .
C7 C 0.8433(3) 0.3377(3) 0.5207(3) 0.0178(8) Uani 1 1 d . . . . .
C18 C 0.7612(3) 0.5579(3) 0.1686(2) 0.0168(8) Uani 1 1 d . . . . .
C4 C 0.7220(3) 0.4850(2) 0.2709(2) 0.0152(7) Uani 1 1 d . . . . .
C34 C 0.6110(3) 0.1096(3) 0.7461(2) 0.0177(8) Uani 1 1 d . . . . .
C8 C 0.8087(3) 0.2697(2) 0.6191(2) 0.0159(7) Uani 1 1 d . . . . .
C27 C 0.8898(3) 0.2178(3) 0.7049(2) 0.0179(8) Uani 1 1 d . . . . .
C25 C 0.9133(3) 0.4441(3) 0.3716(2) 0.0190(8) Uani 1 1 d . . . . .
H25 H 0.962461 0.484988 0.320361 0.023 Uiso 1 1 calc R . . . .
C14 C 0.2403(3) 0.4423(3) 0.3626(3) 0.0231(8) Uani 1 1 d . . . . .
H14 H 0.174154 0.468845 0.399313 0.028 Uiso 1 1 calc R . . . .
C40 C 0.4104(3) 0.3078(3) 0.6166(2) 0.0200(8) Uani 1 1 d . . . . .
H40 H 0.428803 0.364396 0.639984 0.024 Uiso 1 1 calc R . . . .
C39 C 0.5389(3) 0.0801(3) 0.8369(3) 0.0223(8) Uani 1 1 d . . . . .
H39 H 0.517393 0.128091 0.879015 0.027 Uiso 1 1 calc R . . . .
C16 C 0.3233(3) 0.3575(3) 0.2326(3) 0.0239(8) Uani 1 1 d . . . . .
H16 H 0.314752 0.326516 0.178427 0.029 Uiso 1 1 calc R . . . .
C31 C 1.0438(3) 0.2281(3) 0.8068(2) 0.0184(8) Uani 1 1 d . . . . .
H31 H 1.088080 0.271795 0.827101 0.022 Uiso 1 1 calc R . . . .
C23 C 0.8702(3) 0.5365(3) 0.1229(2) 0.0202(8) Uani 1 1 d . . . . .
H23 H 0.922151 0.472244 0.156711 0.024 Uiso 1 1 calc R . . . .
C37 C 0.5298(3) -0.0891(3) 0.8039(3) 0.0276(9) Uani 1 1 d . . . . .
H37 H 0.502703 -0.157255 0.823665 0.033 Uiso 1 1 calc R . . . .
C30 C 1.0646(3) 0.1148(3) 0.8509(3) 0.0212(8) Uani 1 1 d . . . . .
C17 C 0.4324(3) 0.3652(3) 0.2570(2) 0.0198(8) Uani 1 1 d . . . . .
H17 H 0.498371 0.338347 0.220310 0.024 Uiso 1 1 calc R . . . .
C35 C 0.6405(3) 0.0392(3) 0.6853(3) 0.0228(8) Uani 1 1 d . . . . .
H35 H 0.688592 0.058676 0.623453 0.027 Uiso 1 1 calc R . . . .
C46 C 0.5718(3) 0.3788(3) 0.9591(3) 0.0290(9) Uani 1 1 d . . . . .
H46A H 0.512123 0.359310 1.015803 0.035 Uiso 1 1 calc R . . . .
H46B H 0.537355 0.443531 0.902211 0.035 Uiso 1 1 calc R . . . .
C41 C 0.3103(3) 0.2665(3) 0.6555(3) 0.0260(9) Uani 1 1 d . . . . .
H41 H 0.260017 0.295165 0.703763 0.031 Uiso 1 1 calc R . . . .
C44 C 0.4560(3) 0.1895(3) 0.5169(3) 0.0209(8) Uani 1 1 d . . . . .
H44 H 0.507029 0.162382 0.468083 0.025 Uiso 1 1 calc R . . . .
C20 C 0.7203(3) 0.7210(3) 0.0195(2) 0.0213(8) Uani 1 1 d . . . . .
H20 H 0.667553 0.783746 -0.016179 0.026 Uiso 1 1 calc R . . . .
C15 C 0.2273(3) 0.3944(3) 0.2864(3) 0.0256(9) Uani 1 1 d . . . . .
H15 H 0.152745 0.387028 0.271255 0.031 Uiso 1 1 calc R . . . .
C28 C 0.9075(3) 0.1039(3) 0.7528(3) 0.0226(8) Uani 1 1 d . . . . .
H28 H 0.859784 0.060500 0.736433 0.027 Uiso 1 1 calc R . . . .
C32 C 0.9591(3) 0.2779(3) 0.7337(2) 0.0193(8) Uani 1 1 d . . . . .
H32 H 0.948295 0.355202 0.702548 0.023 Uiso 1 1 calc R . . . .
C36 C 0.6000(3) -0.0597(3) 0.7145(3) 0.0249(9) Uani 1 1 d . . . . .
H36 H 0.620734 -0.107861 0.672477 0.030 Uiso 1 1 calc R . . . .
C21 C 0.8302(3) 0.7007(3) -0.0245(3) 0.0234(8) Uani 1 1 d . . . . .
C38 C 0.4994(3) -0.0186(3) 0.8644(3) 0.0260(9) Uani 1 1 d . . . . .
H38 H 0.450698 -0.038410 0.925807 0.031 Uiso 1 1 calc R . . . .
C22 C 0.9041(3) 0.6079(3) 0.0284(3) 0.0232(8) Uani 1 1 d . . . . .
H22 H 0.979680 0.592662 -0.000563 0.028 Uiso 1 1 calc R . . . .
C24 C 0.8694(3) 0.7785(3) -0.1264(3) 0.0320(10) Uani 1 1 d . . . . .
H24A H 0.883723 0.741524 -0.181193 0.048 Uiso 1 1 calc GR . . . .
H24B H 0.940586 0.801304 -0.115172 0.048 Uiso 1 1 calc GR . . . .
H24C H 0.809304 0.843231 -0.148844 0.048 Uiso 1 1 calc GR . . . .
C19 C 0.6863(3) 0.6509(3) 0.1146(2) 0.0210(8) Uani 1 1 d . . . . .
H19 H 0.610722 0.666580 0.143337 0.025 Uiso 1 1 calc R . . . .
C29 C 0.9938(3) 0.0550(3) 0.8235(3) 0.0254(9) Uani 1 1 d . . . . .
H29 H 1.005202 -0.022343 0.854512 0.030 Uiso 1 1 calc R . . . .
C42 C 0.2840(3) 0.1829(3) 0.6232(3) 0.0305(9) Uani 1 1 d . . . . .
H42 H 0.215707 0.153140 0.649122 0.037 Uiso 1 1 calc R . . . .
C47 C 0.6746(3) 0.4044(3) 1.0029(3) 0.0309(9) Uani 1 1 d . . . . .
H47A H 0.679926 0.483400 0.974575 0.037 Uiso 1 1 calc R . . . .
H47B H 0.669283 0.383260 1.081083 0.037 Uiso 1 1 calc R . . . .
C33 C 1.1630(3) 0.0594(3) 0.9227(3) 0.0302(9) Uani 1 1 d . . . . .
H33A H 1.232161 0.041508 0.880734 0.045 Uiso 1 1 calc GR . . . .
H33B H 1.143323 -0.008220 0.973508 0.045 Uiso 1 1 calc GR . . . .
H33C H 1.177750 0.108546 0.960929 0.045 Uiso 1 1 calc GR . . . .
C48 C 0.7767(3) 0.3353(3) 0.9648(3) 0.0387(10) Uani 1 1 d . . . . .
H48A H 0.806467 0.375516 0.894296 0.046 Uiso 1 1 calc R . . . .
H48B H 0.839847 0.310778 1.015272 0.046 Uiso 1 1 calc R . . . .
C43 C 0.3585(3) 0.1435(3) 0.5528(3) 0.0280(9) Uani 1 1 d . . . . .
H43 H 0.342794 0.085774 0.529604 0.034 Uiso 1 1 calc R . . . .
C49 C 0.7240(3) 0.2403(3) 0.9600(3) 0.0367(10) Uani 1 1 d . . . . .
H49A H 0.771413 0.201405 0.913440 0.044 Uiso 1 1 calc R . . . .
H49B H 0.717084 0.187643 1.031380 0.044 Uiso 1 1 calc R . . . .
C52 C 0.0832(4) -0.1457(3) 0.6454(3) 0.0396(10) Uani 1 1 d . . . . .
H52A H 0.071311 -0.207617 0.621594 0.048 Uiso 1 1 calc R . . . .
H52B H 0.008239 -0.112033 0.670542 0.048 Uiso 1 1 calc R . . . .
C54 C 0.2739(4) -0.1433(5) 0.6820(4) 0.0710(16) Uani 1 1 d . . . . .
H54A H 0.295185 -0.094977 0.719094 0.085 Uiso 1 1 calc R . . . .
H54B H 0.337835 -0.205890 0.688152 0.085 Uiso 1 1 calc R . . . .
C53 C 0.1702(4) -0.1835(4) 0.7309(3) 0.0597(14) Uani 1 1 d . . . . .
H53A H 0.141903 -0.153125 0.789868 0.072 Uiso 1 1 calc R . . . .
H53B H 0.184796 -0.264544 0.758928 0.072 Uiso 1 1 calc R . . . .
C51 C 0.1366(4) -0.0622(4) 0.5576(4) 0.0574(13) Uani 1 1 d . . . . .
H51A H 0.122056 -0.068699 0.488039 0.069 Uiso 1 1 calc R . . . .
H51B H 0.103532 0.012991 0.559343 0.069 Uiso 1 1 calc R . . . .
H10 H 0.626(3) 0.254(3) 0.762(3) 0.053(13) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N11 1.901(3) . ?
Ni1 N2 1.870(3) . ?
Ni1 N6 1.807(3) . ?
Ni1 N9 1.923(3) . ?
N11 C40 1.337(4) . ?
N11 C44 1.339(4) . ?
O45 C46 1.438(4) . ?
O45 C49 1.417(4) . ?
N10 N9 1.412(4) . ?
N10 C34 1.383(4) . ?
N10 H10 0.90(4) . ?
N2 N3 1.354(3) . ?
N2 C12 1.436(4) . ?
N3 C4 1.315(4) . ?
N6 C5 1.353(4) . ?
N6 C7 1.377(4) . ?
N9 C8 1.335(4) . ?
O50 C54 1.406(5) . ?
O50 C51 1.431(5) . ?
C5 C4 1.432(4) . ?
C5 C25 1.416(4) . ?
C12 C13 1.383(4) . ?
C12 C17 1.382(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(5) . ?
C26 H26 0.9500 . ?
C26 C7 1.399(4) . ?
C26 C25 1.378(4) . ?
C7 C8 1.407(4) . ?
C18 C4 1.487(4) . ?
C18 C23 1.390(4) . ?
C18 C19 1.393(4) . ?
C34 C39 1.406(4) . ?
C34 C35 1.381(4) . ?
C8 C27 1.469(5) . ?
C27 C28 1.402(4) . ?
C27 C32 1.383(4) . ?
C25 H25 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.379(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.381(4) . ?
C39 H39 0.9500 . ?
C39 C38 1.379(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(5) . ?
C16 C15 1.375(5) . ?
C31 H31 0.9500 . ?
C31 C30 1.389(4) . ?
C31 C32 1.382(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.387(4) . ?
C37 H37 0.9500 . ?
C37 C36 1.379(5) . ?
C37 C38 1.381(5) . ?
C30 C29 1.384(5) . ?
C30 C33 1.499(5) . ?
C17 H17 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.386(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.526(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.380(5) . ?
C44 H44 0.9500 . ?
C44 C43 1.374(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(5) . ?
C20 C19 1.385(4) . ?
C15 H15 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.375(5) . ?
C32 H32 0.9500 . ?
C36 H36 0.9500 . ?
C21 C22 1.380(5) . ?
C21 C24 1.511(4) . ?
C38 H38 0.9500 . ?
C22 H22 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C19 H19 0.9500 . ?
C29 H29 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.376(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.512(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.504(5) . ?
C43 H43 0.9500 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.507(6) . ?
C52 C51 1.507(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C53 1.441(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?

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
N11 Ni1 N9 93.33(11) . . ?
N2 Ni1 N11 95.30(11) . . ?
N2 Ni1 N9 171.16(11) . . ?
N6 Ni1 N11 174.20(12) . . ?
N6 Ni1 N2 89.43(11) . . ?
N6 Ni1 N9 82.06(11) . . ?
C40 N11 Ni1 121.5(2) . . ?
C40 N11 C44 117.9(3) . . ?
C44 N11 Ni1 120.6(2) . . ?
C49 O45 C46 106.8(3) . . ?
N9 N10 H10 115(3) . . ?
C34 N10 N9 120.6(3) . . ?
C34 N10 H10 120(3) . . ?
N3 N2 Ni1 129.7(2) . . ?
N3 N2 C12 107.9(2) . . ?
C12 N2 Ni1 121.54(19) . . ?
C4 N3 N2 123.4(3) . . ?
C5 N6 Ni1 134.1(2) . . ?
C5 N6 C7 108.3(3) . . ?
C7 N6 Ni1 117.5(2) . . ?
N10 N9 Ni1 128.4(2) . . ?
C8 N9 Ni1 115.2(2) . . ?
C8 N9 N10 115.2(3) . . ?
C54 O50 C51 107.7(3) . . ?
N6 C5 C4 118.4(3) . . ?
N6 C5 C25 108.1(3) . . ?
C25 C5 C4 133.5(3) . . ?
C13 C12 N2 120.7(3) . . ?
C17 C12 N2 120.2(3) . . ?
C17 C12 C13 119.2(3) . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.1(3) . . ?
C14 C13 H13 119.9 . . ?
C7 C26 H26 126.7 . . ?
C25 C26 H26 126.7 . . ?
C25 C26 C7 106.5(3) . . ?
N6 C7 C26 109.1(3) . . ?
N6 C7 C8 112.5(3) . . ?
C26 C7 C8 138.4(3) . . ?
C23 C18 C4 122.7(3) . . ?
C23 C18 C19 117.8(3) . . ?
C19 C18 C4 119.5(3) . . ?
N3 C4 C5 124.6(3) . . ?
N3 C4 C18 114.3(3) . . ?
C5 C4 C18 121.0(3) . . ?
N10 C34 C39 117.8(3) . . ?
C35 C34 N10 122.8(3) . . ?
C35 C34 C39 119.3(3) . . ?
N9 C8 C7 112.7(3) . . ?
N9 C8 C27 125.8(3) . . ?
C7 C8 C27 121.4(3) . . ?
C28 C27 C8 120.8(3) . . ?
C32 C27 C8 121.1(3) . . ?
C32 C27 C28 117.8(3) . . ?
C5 C25 H25 126.0 . . ?
C26 C25 C5 108.0(3) . . ?
C26 C25 H25 126.0 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14 119.7 . . ?
N11 C40 H40 118.9 . . ?
N11 C40 C41 122.2(3) . . ?
C41 C40 H40 118.9 . . ?
C34 C39 H39 120.1 . . ?
C38 C39 C34 119.7(3) . . ?
C38 C39 H39 120.1 . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(3) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C32 C31 C30 120.6(3) . . ?
C18 C23 H23 119.6 . . ?
C22 C23 C18 120.8(3) . . ?
C22 C23 H23 119.6 . . ?
C36 C37 H37 120.3 . . ?
C36 C37 C38 119.4(3) . . ?
C38 C37 H37 120.3 . . ?
C31 C30 C33 120.9(3) . . ?
C29 C30 C31 117.7(3) . . ?
C29 C30 C33 121.3(3) . . ?
C12 C17 C16 120.4(3) . . ?
C12 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(3) . . ?
C36 C35 H35 120.0 . . ?
O45 C46 H46A 110.2 . . ?
O45 C46 H46B 110.2 . . ?
O45 C46 C47 107.3(3) . . ?
H46A C46 H46B 108.5 . . ?
C47 C46 H46A 110.2 . . ?
C47 C46 H46B 110.2 . . ?
C40 C41 H41 120.4 . . ?
C42 C41 C40 119.2(3) . . ?
C42 C41 H41 120.4 . . ?
N11 C44 H44 118.4 . . ?
N11 C44 C43 123.2(3) . . ?
C43 C44 H44 118.4 . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 120.9(3) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.5(3) . . ?
C16 C15 H15 120.3 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(3) . . ?
C29 C28 H28 120.0 . . ?
C27 C32 H32 119.2 . . ?
C31 C32 C27 121.6(3) . . ?
C31 C32 H32 119.2 . . ?
C37 C36 C35 120.8(3) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C20 C21 C24 121.3(3) . . ?
C22 C21 C20 118.1(3) . . ?
C22 C21 C24 120.5(3) . . ?
C39 C38 C37 120.8(3) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C23 C22 H22 119.3 . . ?
C21 C22 C23 121.3(3) . . ?
C21 C22 H22 119.3 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.0(3) . . ?
C20 C19 H19 119.5 . . ?
C30 C29 H29 118.9 . . ?
C28 C29 C30 122.2(3) . . ?
C28 C29 H29 118.9 . . ?
C41 C42 H42 120.5 . . ?
C43 C42 C41 118.9(3) . . ?
C43 C42 H42 120.5 . . ?
C46 C47 H47A 111.1 . . ?
C46 C47 H47B 111.1 . . ?
H47A C47 H47B 109.1 . . ?
C48 C47 C46 103.3(3) . . ?
C48 C47 H47A 111.1 . . ?
C48 C47 H47B 111.1 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C47 C48 H48A 111.5 . . ?
C47 C48 H48B 111.5 . . ?
H48A C48 H48B 109.3 . . ?
C49 C48 C47 101.6(3) . . ?
C49 C48 H48A 111.5 . . ?
C49 C48 H48B 111.5 . . ?
C44 C43 C42 118.6(3) . . ?
C44 C43 H43 120.7 . . ?
C42 C43 H43 120.7 . . ?
O45 C49 C48 104.9(3) . . ?
O45 C49 H49A 110.8 . . ?
O45 C49 H49B 110.8 . . ?
C48 C49 H49A 110.8 . . ?
C48 C49 H49B 110.8 . . ?
H49A C49 H49B 108.8 . . ?
H52A C52 H52B 109.0 . . ?
C53 C52 H52A 111.0 . . ?
C53 C52 H52B 111.0 . . ?
C51 C52 H52A 111.0 . . ?
C51 C52 H52B 111.0 . . ?
C51 C52 C53 103.9(4) . . ?
O50 C54 H54A 109.5 . . ?
O50 C54 H54B 109.5 . . ?
O50 C54 C53 110.7(4) . . ?
H54A C54 H54B 108.1 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C52 C53 H53A 110.5 . . ?
C52 C53 H53B 110.5 . . ?
C54 C53 C52 106.0(4) . . ?
C54 C53 H53A 110.5 . . ?
C54 C53 H53B 110.5 . . ?
H53A C53 H53B 108.7 . . ?
O50 C51 C52 106.7(3) . . ?
O50 C51 H51A 110.4 . . ?
O50 C51 H51B 110.4 . . ?
C52 C51 H51A 110.4 . . ?
C52 C51 H51B 110.4 . . ?
H51A C51 H51B 108.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_0603_mu420_0m
_database_code_depnum_ccdc_archive 'CCDC 1860792'
_audit_update_record             
;
2018-08-07 deposited with the CCDC.
2018-11-06 downloaded from the CCDC.
;
_audit_creation_date             2018-04-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H31 N6 Ni'
_chemical_formula_sum            'C37 H31 N6 Ni'
_chemical_formula_weight         618.39
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.8266(7)
_cell_length_b                   12.1078(8)
_cell_length_c                   12.8979(8)
_cell_angle_alpha                91.267(2)
_cell_angle_beta                 114.454(2)
_cell_angle_gamma                93.084(2)
_cell_volume                     1535.01(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.878
_shelx_estimated_absorpt_T_min   0.809
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0888 before and 0.0435 after correction.
The Ratio of minimum to maximum transmission is 0.8829.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            32363
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.197
_diffrn_reflns_theta_min         2.361
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            CMOS
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus X-ray tube'
_diffrn_source_type              'INCOATEC ImuS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6121
_reflns_number_total             6827
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V.8.35A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX3 v.2015.9-0 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V.8.35A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    
;
OLEX2: a complete structure solution, refinement and analysis program 
Dolomanov et al., 2009

Mercury: visualization and analysis of crystal structures
Macrae, et al., 2006

O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann.
J. Appl. Cryst. (2009). 42, 339-341;

C. F. Macrae, P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor,
M. Towler and J. van de Streek, J. Appl. Cryst. (2006). 39, 453-457.
;
_computing_publication_material  
;
 APEX3 v.2015.5-2 (Bruker AXS Inc., 2015)
 OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement  'XL-2018/1 (Sheldrick, 2015b)'
_computing_structure_solution    'XT 2014/5 (Sheldrick, 2015a)'
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         6827
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0310
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0327P)²+0.9315P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0763
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C40(H40), C44(H44), C22(H22), C17(H17), C13(H13), C25(H25), C19(H19),
 C28(H28), C16(H16), C41(H41), C26(H26), C14(H14), C23(H23), C29(H29), C15(H15),
  C31(H31), C43(H43), C20(H20), C32(H32), C42(H42), C39(H39), C35(H35),
 C36(H36), C38(H38), C37(H37)
2.b Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.64971(2) 0.23972(2) 0.41571(2) 0.01428(6) Uani 1 1 d . . . . .
N11 N 0.45744(12) 0.25362(10) 0.36181(10) 0.0164(2) Uani 1 1 d . . . . .
N6 N 0.83518(12) 0.24226(10) 0.46566(10) 0.0156(2) Uani 1 1 d . . . . .
N3 N 0.77088(12) 0.34646(10) 0.64123(10) 0.0159(2) Uani 1 1 d . . . . .
N2 N 0.67341(12) 0.27564(10) 0.56635(10) 0.0160(2) Uani 1 1 d . . . . .
N10 N 0.63163(13) 0.19811(11) 0.26832(11) 0.0199(3) Uani 1 1 d . . . . .
N9 N 0.71061(13) 0.13120(10) 0.24234(11) 0.0194(3) Uani 1 1 d . . . . .
C12 C 0.57547(14) 0.24210(12) 0.60830(12) 0.0171(3) Uani 1 1 d . . . . .
C4 C 0.88785(14) 0.36501(12) 0.63302(12) 0.0157(3) Uani 1 1 d . . . . .
C40 C 0.36236(15) 0.17388(12) 0.30128(13) 0.0187(3) Uani 1 1 d . . . . .
H40 H 0.390433 0.103645 0.288972 0.022 Uiso 1 1 calc R . . . .
C44 C 0.41572(16) 0.35256(13) 0.37928(13) 0.0216(3) Uani 1 1 d . . . . .
H44 H 0.482210 0.409353 0.422998 0.026 Uiso 1 1 calc R . . . .
C18 C 0.98731(14) 0.44510(12) 0.72045(12) 0.0170(3) Uani 1 1 d . . . . .
C22 C 1.16327(16) 0.59460(13) 0.77615(14) 0.0220(3) Uani 1 1 d . . . . .
H22 H 1.218495 0.645464 0.755848 0.026 Uiso 1 1 calc R . . . .
C27 C 0.91389(16) 0.04834(12) 0.26998(14) 0.0203(3) Uani 1 1 d . . . . .
C5 C 0.92671(14) 0.30657(12) 0.55586(12) 0.0166(3) Uani 1 1 d . . . . .
C17 C 0.54334(15) 0.30987(13) 0.68150(13) 0.0221(3) Uani 1 1 d . . . . .
H17 H 0.586332 0.382250 0.704334 0.026 Uiso 1 1 calc R . . . .
C13 C 0.51203(16) 0.13591(13) 0.57735(13) 0.0214(3) Uani 1 1 d . . . . .
H13 H 0.534141 0.088872 0.528486 0.026 Uiso 1 1 calc R . . . .
C25 C 1.06008(15) 0.29153(13) 0.56472(13) 0.0196(3) Uani 1 1 d . . . . .
H25 H 1.142462 0.327079 0.619378 0.024 Uiso 1 1 calc R . . . .
C19 C 0.99951(16) 0.44706(14) 0.83211(14) 0.0232(3) Uani 1 1 d . . . . .
H19 H 0.942895 0.397471 0.852229 0.028 Uiso 1 1 calc R . . . .
C34 C 0.52292(15) 0.22789(14) 0.16574(13) 0.0234(3) Uani 1 1 d . . . . .
C28 C 1.02239(18) -0.00943(13) 0.34215(14) 0.0247(3) Uani 1 1 d . . . . .
H28 H 1.048527 -0.003783 0.422147 0.030 Uiso 1 1 calc R . . . .
C7 C 0.90606(15) 0.18635(12) 0.41696(13) 0.0178(3) Uani 1 1 d . . . . .
C8 C 0.83867(15) 0.12184(12) 0.31375(13) 0.0186(3) Uani 1 1 d . . . . .
C16 C 0.44823(17) 0.27077(15) 0.72062(14) 0.0279(4) Uani 1 1 d . . . . .
H16 H 0.426454 0.317156 0.770168 0.033 Uiso 1 1 calc R . . . .
C41 C 0.22485(16) 0.19010(14) 0.25608(14) 0.0241(3) Uani 1 1 d . . . . .
H41 H 0.159782 0.131912 0.213650 0.029 Uiso 1 1 calc R . . . .
C30 C 1.05553(18) -0.08753(12) 0.18185(15) 0.0250(3) Uani 1 1 d . . . . .
C26 C 1.04725(15) 0.21616(13) 0.47961(13) 0.0207(3) Uani 1 1 d . . . . .
H26 H 1.119401 0.188755 0.465019 0.025 Uiso 1 1 calc R . . . .
C14 C 0.41710(17) 0.09790(14) 0.61685(14) 0.0259(3) Uani 1 1 d . . . . .
H14 H 0.374283 0.025418 0.594593 0.031 Uiso 1 1 calc R . . . .
C23 C 1.06977(15) 0.52108(13) 0.69343(13) 0.0208(3) Uani 1 1 d . . . . .
H23 H 1.061720 0.522439 0.617280 0.025 Uiso 1 1 calc R . . . .
C21 C 1.17753(15) 0.59507(13) 0.88868(14) 0.0215(3) Uani 1 1 d . . . . .
C29 C 1.09288(19) -0.07535(13) 0.29820(15) 0.0273(4) Uani 1 1 d . . . . .
H29 H 1.167827 -0.112558 0.348948 0.033 Uiso 1 1 calc R . . . .
C15 C 0.38446(17) 0.16544(15) 0.68881(14) 0.0281(4) Uani 1 1 d . . . . .
H15 H 0.319248 0.139805 0.715917 0.034 Uiso 1 1 calc R . . . .
C31 C 0.94432(17) -0.03301(13) 0.10985(14) 0.0237(3) Uani 1 1 d . . . . .
H31 H 0.914745 -0.042594 0.029651 0.028 Uiso 1 1 calc R . . . .
C43 C 0.28064(17) 0.37442(14) 0.33626(15) 0.0290(4) Uani 1 1 d . . . . .
H43 H 0.254746 0.445221 0.349618 0.035 Uiso 1 1 calc R . . . .
C20 C 1.09346(16) 0.52067(14) 0.91441(14) 0.0249(3) Uani 1 1 d . . . . .
H20 H 1.100444 0.520146 0.990279 0.030 Uiso 1 1 calc R . . . .
C33 C 1.1353(2) -0.15529(15) 0.13435(16) 0.0338(4) Uani 1 1 d . . . . .
H33A H 1.206665 -0.107286 0.126795 0.051 Uiso 1 1 calc GR . . . .
H33B H 1.074070 -0.188509 0.059344 0.051 Uiso 1 1 calc GR . . . .
H33C H 1.176941 -0.213985 0.186129 0.051 Uiso 1 1 calc GR . . . .
C32 C 0.87568(16) 0.03514(13) 0.15285(14) 0.0222(3) Uani 1 1 d . . . . .
H32 H 0.801801 0.073222 0.101851 0.027 Uiso 1 1 calc R . . . .
C24 C 1.28226(17) 0.67256(15) 0.97959(15) 0.0280(4) Uani 1 1 d . . . . .
H24A H 1.373475 0.649208 0.995840 0.042 Uiso 1 1 calc GR . . . .
H24B H 1.266688 0.670743 1.049182 0.042 Uiso 1 1 calc GR . . . .
H24C H 1.274641 0.748059 0.952784 0.042 Uiso 1 1 calc GR . . . .
C42 C 0.18343(17) 0.29228(15) 0.27354(15) 0.0292(4) Uani 1 1 d . . . . .
H42 H 0.089582 0.305581 0.242812 0.035 Uiso 1 1 calc R . . . .
C39 C 0.48541(16) 0.33630(15) 0.15762(14) 0.0270(4) Uani 1 1 d . . . . .
H39 H 0.529349 0.387866 0.220655 0.032 Uiso 1 1 calc R . . . .
C35 C 0.45951(17) 0.15337(17) 0.07270(15) 0.0329(4) Uani 1 1 d . . . . .
H35 H 0.484379 0.078981 0.077244 0.039 Uiso 1 1 calc R . . . .
C36 C 0.35962(19) 0.1884(2) -0.02688(16) 0.0449(6) Uani 1 1 d . . . . .
H36 H 0.317315 0.137707 -0.090873 0.054 Uiso 1 1 calc R . . . .
C38 C 0.38375(19) 0.3698(2) 0.05757(16) 0.0405(5) Uani 1 1 d . . . . .
H38 H 0.357766 0.443879 0.052750 0.049 Uiso 1 1 calc R . . . .
C37 C 0.32063(19) 0.2955(2) -0.03467(16) 0.0490(6) Uani 1 1 d . . . . .
H37 H 0.250872 0.317986 -0.102967 0.059 Uiso 1 1 calc R . . . .


_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 N11 1.9209(12) . ?
Ni1 N6 1.8356(12) . ?
Ni1 N2 1.8890(12) . ?
Ni1 N10 1.8828(13) . ?
N11 C40 1.3400(19) . ?
N11 C44 1.3493(19) . ?
N6 C5 1.3654(19) . ?
N6 C7 1.3704(18) . ?
N3 N2 1.3431(17) . ?
N3 C4 1.3218(19) . ?
N2 C12 1.4214(18) . ?
N10 N9 1.3415(17) . ?
N10 C34 1.429(2) . ?
N9 C8 1.322(2) . ?
C12 C17 1.398(2) . ?
C12 C13 1.393(2) . ?
C4 C18 1.485(2) . ?
C4 C5 1.420(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.383(2) . ?
C44 H44 0.9500 . ?
C44 C43 1.376(2) . ?
C18 C19 1.390(2) . ?
C18 C23 1.396(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(2) . ?
C22 C21 1.394(2) . ?
C27 C28 1.396(2) . ?
C27 C8 1.487(2) . ?
C27 C32 1.394(2) . ?
C5 C25 1.423(2) . ?
C17 H17 0.9500 . ?
C17 C16 1.388(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.369(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(2) . ?
C34 C39 1.388(2) . ?
C34 C35 1.389(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.394(2) . ?
C7 C8 1.415(2) . ?
C7 C26 1.423(2) . ?
C16 H16 0.9500 . ?
C16 C15 1.385(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.383(2) . ?
C30 C29 1.385(2) . ?
C30 C31 1.391(2) . ?
C30 C33 1.512(2) . ?
C26 H26 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.387(2) . ?
C23 H23 0.9500 . ?
C21 C20 1.387(2) . ?
C21 C24 1.509(2) . ?
C29 H29 0.9500 . ?
C15 H15 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.388(2) . ?
C43 H43 0.9500 . ?
C43 C42 1.378(2) . ?
C20 H20 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C32 H32 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C42 H42 0.9500 . ?
C39 H39 0.9500 . ?
C39 C38 1.391(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.378(4) . ?
C38 H38 0.9500 . ?
C38 C37 1.380(3) . ?
C37 H37 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Ni1 N11 173.95(5) . . ?
N6 Ni1 N2 89.31(5) . . ?
N6 Ni1 N10 88.97(5) . . ?
N2 Ni1 N11 90.28(5) . . ?
N10 Ni1 N11 91.67(5) . . ?
N10 Ni1 N2 177.18(5) . . ?
C40 N11 Ni1 124.11(10) . . ?
C40 N11 C44 118.01(13) . . ?
C44 N11 Ni1 117.71(10) . . ?
C5 N6 Ni1 124.91(10) . . ?
C5 N6 C7 107.97(12) . . ?
C7 N6 Ni1 127.03(10) . . ?
C4 N3 N2 120.19(12) . . ?
N3 N2 Ni1 125.86(9) . . ?
N3 N2 C12 111.08(11) . . ?
C12 N2 Ni1 122.45(9) . . ?
N9 N10 Ni1 126.44(10) . . ?
N9 N10 C34 109.47(12) . . ?
C34 N10 Ni1 123.95(10) . . ?
C8 N9 N10 121.11(13) . . ?
C17 C12 N2 122.81(13) . . ?
C13 C12 N2 118.23(13) . . ?
C13 C12 C17 118.93(14) . . ?
N3 C4 C18 115.19(12) . . ?
N3 C4 C5 124.61(13) . . ?
C5 C4 C18 119.88(13) . . ?
N11 C40 H40 118.8 . . ?
N11 C40 C41 122.40(14) . . ?
C41 C40 H40 118.8 . . ?
N11 C44 H44 118.7 . . ?
N11 C44 C43 122.57(15) . . ?
C43 C44 H44 118.7 . . ?
C19 C18 C4 120.44(13) . . ?
C19 C18 C23 118.04(14) . . ?
C23 C18 C4 121.52(13) . . ?
C23 C22 H22 119.5 . . ?
C23 C22 C21 121.05(14) . . ?
C21 C22 H22 119.5 . . ?
C28 C27 C8 122.37(14) . . ?
C32 C27 C28 117.95(14) . . ?
C32 C27 C8 119.68(14) . . ?
N6 C5 C4 122.13(13) . . ?
N6 C5 C25 108.97(12) . . ?
C4 C5 C25 128.40(14) . . ?
C12 C17 H17 120.2 . . ?
C16 C17 C12 119.60(15) . . ?
C16 C17 H17 120.2 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 120.91(14) . . ?
C14 C13 H13 119.5 . . ?
C5 C25 H25 126.5 . . ?
C26 C25 C5 107.04(13) . . ?
C26 C25 H25 126.5 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.67(14) . . ?
C20 C19 H19 119.7 . . ?
C39 C34 N10 118.49(14) . . ?
C39 C34 C35 119.52(16) . . ?
C35 C34 N10 121.90(16) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.77(15) . . ?
C29 C28 H28 119.6 . . ?
N6 C7 C8 121.49(13) . . ?
N6 C7 C26 108.53(13) . . ?
C8 C7 C26 129.59(14) . . ?
N9 C8 C27 114.39(13) . . ?
N9 C8 C7 123.79(13) . . ?
C7 C8 C27 121.33(14) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 C17 121.29(15) . . ?
C15 C16 H16 119.4 . . ?
C40 C41 H41 120.5 . . ?
C40 C41 C42 119.04(15) . . ?
C42 C41 H41 120.5 . . ?
C29 C30 C31 117.96(14) . . ?
C29 C30 C33 121.20(16) . . ?
C31 C30 C33 120.82(15) . . ?
C25 C26 C7 107.47(13) . . ?
C25 C26 H26 126.3 . . ?
C7 C26 H26 126.3 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.17(15) . . ?
C15 C14 H14 119.9 . . ?
C18 C23 H23 119.5 . . ?
C22 C23 C18 120.93(14) . . ?
C22 C23 H23 119.5 . . ?
C22 C21 C24 121.12(14) . . ?
C20 C21 C22 117.66(14) . . ?
C20 C21 C24 121.21(15) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.16(16) . . ?
C30 C29 H29 119.4 . . ?
C16 C15 C14 119.10(15) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C30 C31 H31 119.3 . . ?
C32 C31 C30 121.32(15) . . ?
C32 C31 H31 119.3 . . ?
C44 C43 H43 120.4 . . ?
C44 C43 C42 119.12(15) . . ?
C42 C43 H43 120.4 . . ?
C19 C20 C21 121.63(15) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C27 C32 H32 119.6 . . ?
C31 C32 C27 120.78(15) . . ?
C31 C32 H32 119.6 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C41 C42 H42 120.6 . . ?
C43 C42 C41 118.85(15) . . ?
C43 C42 H42 120.6 . . ?
C34 C39 H39 119.8 . . ?
C34 C39 C38 120.31(18) . . ?
C38 C39 H39 119.8 . . ?
C34 C35 H35 120.3 . . ?
C36 C35 C34 119.5(2) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 H36 119.4 . . ?
C37 C36 C35 121.18(19) . . ?
C37 C36 H36 119.4 . . ?
C39 C38 H38 120.0 . . ?
C37 C38 C39 120.1(2) . . ?
C37 C38 H38 120.0 . . ?
C36 C37 C38 119.46(18) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mu2_h2o
_database_code_depnum_ccdc_archive 'CCDC 1860789'
_audit_update_record             
;
2018-08-07 deposited with the CCDC.
2018-11-06 downloaded from the CCDC.
;
_audit_creation_date             2018-07-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H54 N10 Ni2 O'
_chemical_formula_sum            'C64 H54 N10 Ni2 O'
_chemical_formula_weight         1096.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 '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 0.0005 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.2306 0.4106 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0017 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.0657(16)
_cell_length_b                   23.067(3)
_cell_length_c                   23.079(3)
_cell_angle_alpha                76.493(3)
_cell_angle_beta                 81.913(3)
_cell_angle_gamma                81.444(3)
_cell_volume                     6138.6(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9702
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      14.74
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.997
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_T_max  0.7438
_exptl_absorpt_correction_T_min  0.5499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1065 before and 0.0634 after correction. 
The Ratio of minimum to maximum transmission is 0.7393. 
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            135413
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        14.357
_diffrn_reflns_theta_max         14.761
_diffrn_reflns_theta_min         0.998
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Pilatus1M(CdTe) pixel array detector'
_diffrn_detector_area_resol_mean 30
_diffrn_detector_type            'CMOS pixel array detector'
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       'phi rotation'
_diffrn_radiation_collimation    '0.2 mm sinlge-pinhole'
_diffrn_radiation_monochromator  'Si(111) & Si(311)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_source                   synchrotron
_diffrn_source_type              
"Insertion Device, Station 15 ID-B, APS, Argonne Nat'l Lab"
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17677
_reflns_number_total             22723
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'APEX3 v.2015.9-0 (Bruker AXS Inc., 2015)'
_computing_data_collection       'APEX3 v.2015.9-0 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'APEX3 v.2015.9-0 (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.132
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1576
_refine_ls_number_reflns         22723
_refine_ls_number_restraints     307
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0680
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0453P)²+20.3719P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1575
_refine_ls_wR_factor_ref         0.1680
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C54-C53 \\sim C53-C52 \\sim C57-C52 \\sim C57-C56 \\sim C56-C55 \\sim C55-C54
 with sigma of 0.02
 C57A-C52A \\sim C53A-C52A \\sim C54A-C53A \\sim C55A-C54A \\sim C56A-C55A
\\sim C57A-C56A
 with sigma of 0.02
 C52A-C51 \\sim C52-C51 \\sim C52B-C51
 with sigma of 0.005
 C58A-C55A \\sim C58-C55 \\sim C58B-C55B
 with sigma of 0.005
 C6X-C1X \\sim C2X-C1X \\sim C3X-C2X \\sim C4X-C3X \\sim C5X-C4X \\sim C6X-C5X
 with sigma of 0.005
 C117-C116 \\sim C118-C117 \\sim C119-C118 \\sim C120-C119 \\sim C121-C120
\\sim C121-C116
 with sigma of 0.02
 C7X-C4X \\sim C122-C119
 with sigma of 0.005
3. Restrained planarity
 C51, C52A, C53A, C54A, C55A, C56A, C57A, C58A
 with sigma of 0.1
 C51, C52B, C53B, C54B, C55B, C56B, C57B, C58B
 with sigma of 0.1
 C51, C52, C53, C54, C55, C56, C57, C58
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C52A) = Uanis(C52)
Uanis(C52B) = Uanis(C52)
Uanis(C1X) = Uanis(C116)
Uanis(C7X) = Uanis(C122)
5. Rigid body (RIGU) restrains
 C52, C53, C54, C55, C56, C57, C58, C52A, C53A, C54A, C55A, C56A, C57A, C58A,
 C52B, C53B, C54B, C55B, C56B, C57B, C58B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C116, C117, C118, C119, C120, C121, C122, H4CA, C7X, C4X, C5X, C6X, C2X, C3X,
 C1X
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C1X)=Sof(C2X)=Sof(H7CA)=Sof(C3X)=Sof(H8CA)=Sof(C4X)=Sof(C5X)=Sof(H9CA)=
 Sof(C6X)=Sof(H0DA)=Sof(C122)=Sof(H1DA)=Sof(H2DA)=Sof(H3DA)=1-FVAR(1)
 Sof(C116)=Sof(C117)=Sof(H0CA)=Sof(C118)=Sof(H1CA)=Sof(C119)=Sof(C120)=
 Sof(H2CA)=Sof(C121)=Sof(H3CA)=Sof(C7X)=Sof(H4CA)=Sof(H5CA)=Sof(H6CA)=FVAR(1)
 Fixed Sof: C52(0.36) C53(0.36) H53(0.36) C54(0.36) H54(0.36) C55(0.36)
 C56(0.36) H56(0.36) C57(0.36) H57(0.36) C58(0.36) H58A(0.36) H58B(0.36)
 H58C(0.36) C52A(0.32) C53A(0.32) H53A(0.32) C54A(0.32) H54A(0.32) C55A(0.32)
 C56A(0.32) H56A(0.32) C57A(0.32) H57A(0.32) C58A(0.32) H58D(0.32) H58E(0.32)
 H58F(0.32) C52B(0.32) C53B(0.32) H53B(0.32) C54B(0.32) H54B(0.32) C55B(0.32)
 C56B(0.32) H56B(0.32) C57B(0.32) H57B(0.32) C58B(0.32) H58G(0.32) H58H(0.32)
 H58I(0.32)
7.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C12(H12), C13(H13),
 C16(H16), C17(H17), C21(H21), C22(H22), C24(H24), C25(H25), C28(H28), C29(H29),
  C30(H30), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37),
 C38(H38), C41(H41), C42(H42), C44(H44), C45(H45), C48(H48), C49(H49), C60(H60),
  C61(H61), C62(H62), C63(H63), C64(H64), C53(H53), C54(H54), C56(H56),
 C57(H57), C53A(H53A), C54A(H54A), C56A(H56A), C57A(H57A), C53B(H53B),
 C54B(H54B), C56B(H56B), C57B(H57B), C66(HB), C67(HC), C68(HD), C69(HE),
 C70(HF), C73(HG), C74(HH), C76(HI), C77(HJ), C80(HN), C81(HO), C85(HP),
 C86(HQ), C88(HR), C89(HS), C92(HW), C93(HX), C94(HY), C95(HZ), C96(H0AA),
 C98(H1AA), C99(H2AA), C100(H3AA), C101(H4AA), C102(H5AA), C105(H6AA),
 C106(H7AA), C108(H8AA), C109(H9AA), C112(H3BA), C113(H4BA), C124(H5BA),
 C125(H6BA), C126(H7BA), C127(H8BA), C128(H9BA), C117(H0CA), C118(H1CA),
 C120(H2CA), C121(H3CA), C2X(H7CA), C3X(H8CA), C5X(H9CA), C6X(H0DA)
7.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C26(H26A,H26B,H26C), C46(H46A,H46B,H46C), C58(H58A,H58B,
 H58C), C58A(H58D,H58E,H58F), C58B(H58G,H58H,H58I), C78(HK,HL,HM), C90(HT,HU,
 HV), C110(H0BA,H1BA,H2BA), C7X(H4CA,H5CA,H6CA), C122(H1DA,H2DA,H3DA)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.31186(4) 0.71637(2) 0.10126(2) 0.02661(13) Uani 1 1 d . . . . .
Ni2 Ni 0.17809(4) 0.84721(2) 0.01211(2) 0.02597(13) Uani 1 1 d . . . . .
O1 O 0.2089(2) 0.78839(13) 0.08238(12) 0.0293(7) Uani 1 1 d . . . . .
H1 H 0.156(4) 0.783(2) 0.106(2) 0.035 Uiso 1 1 d R . . . .
N1 N 0.1161(3) 0.72006(17) 0.19351(15) 0.0308(8) Uani 1 1 d . . . . .
H1A H 0.063(4) 0.697(2) 0.205(2) 0.037 Uiso 1 1 d R . . . .
N2 N 0.2094(3) 0.68452(16) 0.16839(15) 0.0302(8) Uani 1 1 d . . . . .
N3 N 0.3762(3) 0.63806(16) 0.11478(15) 0.0306(8) Uani 1 1 d . . . . .
N4 N 0.5237(3) 0.70223(16) 0.02240(15) 0.0303(8) Uani 1 1 d . . . . .
N5 N 0.4377(3) 0.73848(15) 0.04579(15) 0.0292(8) Uani 1 1 d . . . . .
N6 N 0.2027(3) 0.79108(16) -0.03718(15) 0.0307(8) Uani 1 1 d . . . . .
N7 N 0.2258(3) 0.79729(17) -0.09526(15) 0.0355(9) Uani 1 1 d . . . . .
N8 N 0.1917(3) 0.91064(16) -0.05429(14) 0.0292(8) Uani 1 1 d . . . . .
N9 N 0.1098(3) 0.95857(15) 0.05294(15) 0.0286(8) Uani 1 1 d . . . . .
N10 N 0.1076(3) 0.90102(15) 0.05984(14) 0.0268(8) Uani 1 1 d . . . . .
C1 C 0.1430(4) 0.75076(19) 0.23604(18) 0.0310(10) Uani 1 1 d . . . . .
C2 C 0.0733(4) 0.7509(2) 0.28992(19) 0.0360(11) Uani 1 1 d . . . . .
H2 H 0.011286 0.728105 0.299508 0.043 Uiso 1 1 calc R . . . .
C3 C 0.0939(4) 0.7840(2) 0.3294(2) 0.0417(12) Uani 1 1 d . . . . .
H3 H 0.046155 0.783464 0.365926 0.050 Uiso 1 1 calc R . . . .
C4 C 0.1846(4) 0.8184(2) 0.3160(2) 0.0440(12) Uani 1 1 d . . . . .
H4 H 0.198607 0.841064 0.343033 0.053 Uiso 1 1 calc R . . . .
C5 C 0.2539(4) 0.8186(2) 0.2621(2) 0.0396(11) Uani 1 1 d . . . . .
H5 H 0.314918 0.842083 0.252275 0.048 Uiso 1 1 calc R . . . .
C6 C 0.2348(4) 0.7851(2) 0.22291(19) 0.0345(10) Uani 1 1 d . . . . .
H6 H 0.283665 0.785158 0.186839 0.041 Uiso 1 1 calc R . . . .
C7 C 0.2202(4) 0.6240(2) 0.18634(18) 0.0314(10) Uani 1 1 d . . . . .
C8 C 0.1387(4) 0.5886(2) 0.23129(19) 0.0334(10) Uani 1 1 d . . . . .
C9 C 0.1099(4) 0.5974(2) 0.28958(19) 0.0341(10) Uani 1 1 d . . . . .
H9 H 0.144053 0.625911 0.302708 0.041 Uiso 1 1 calc R . . . .
C10 C 0.0309(4) 0.5645(2) 0.32871(19) 0.0352(10) Uani 1 1 d . . . . .
H10 H 0.012041 0.571261 0.368150 0.042 Uiso 1 1 calc R . . . .
C11 C -0.0210(4) 0.5219(2) 0.31156(19) 0.0354(11) Uani 1 1 d . . . . .
C12 C 0.0108(4) 0.5123(2) 0.2532(2) 0.0443(12) Uani 1 1 d . . . . .
H12 H -0.022098 0.483251 0.240186 0.053 Uiso 1 1 calc R . . . .
C13 C 0.0907(4) 0.5451(2) 0.2140(2) 0.0427(12) Uani 1 1 d . . . . .
H13 H 0.112265 0.537410 0.175024 0.051 Uiso 1 1 calc R . . . .
C14 C -0.1121(4) 0.4884(2) 0.3527(2) 0.0463(13) Uani 1 1 d . . . . .
H14A H -0.079390 0.462476 0.387703 0.069 Uiso 1 1 calc GR . . . .
H14B H -0.142713 0.463776 0.330883 0.069 Uiso 1 1 calc GR . . . .
H14C H -0.172629 0.517374 0.365843 0.069 Uiso 1 1 calc GR . . . .
C15 C 0.3173(4) 0.5968(2) 0.15638(18) 0.0321(10) Uani 1 1 d . . . . .
C16 C 0.3735(4) 0.5383(2) 0.1553(2) 0.0357(10) Uani 1 1 d . . . . .
H16 H 0.352142 0.501437 0.179453 0.043 Uiso 1 1 calc R . . . .
C17 C 0.4653(4) 0.5454(2) 0.1120(2) 0.0379(11) Uani 1 1 d . . . . .
H17 H 0.518879 0.514250 0.100897 0.045 Uiso 1 1 calc R . . . .
C18 C 0.4648(4) 0.60873(18) 0.08696(18) 0.0308(9) Uani 1 1 d . . . . .
C19 C 0.5376(4) 0.64287(19) 0.04070(19) 0.0311(9) Uani 1 1 d . . . . .
C20 C 0.6424(4) 0.61242(19) 0.01108(19) 0.0330(10) Uani 1 1 d . . . . .
C21 C 0.6355(4) 0.5706(2) -0.0223(2) 0.0460(12) Uani 1 1 d . . . . .
H21 H 0.564741 0.557741 -0.023478 0.055 Uiso 1 1 calc R . . . .
C22 C 0.7338(5) 0.5469(2) -0.0546(3) 0.0502(13) Uani 1 1 d . . . . .
H22 H 0.728371 0.519301 -0.078578 0.060 Uiso 1 1 calc R . . . .
C23 C 0.8404(4) 0.5641(2) -0.0512(2) 0.0470(12) Uani 1 1 d . . . . .
C24 C 0.8437(5) 0.6045(2) -0.0168(3) 0.0512(13) Uani 1 1 d . . . . .
H24 H 0.913914 0.616975 -0.013986 0.061 Uiso 1 1 calc R . . . .
C25 C 0.7446(4) 0.6281(2) 0.0148(2) 0.0420(11) Uani 1 1 d . . . . .
H25 H 0.749824 0.655379 0.039114 0.050 Uiso 1 1 calc R . . . .
C26 C 0.9480(6) 0.5408(3) -0.0859(3) 0.076(2) Uani 1 1 d . . . . .
H26A H 0.994870 0.573401 -0.101820 0.113 Uiso 1 1 calc GR . . . .
H26B H 0.928746 0.525692 -0.119061 0.113 Uiso 1 1 calc GR . . . .
H26C H 0.989781 0.508133 -0.059046 0.113 Uiso 1 1 calc GR . . . .
C27 C 0.4453(3) 0.79988(19) 0.01349(19) 0.0303(10) Uani 1 1 d . . . . .
C28 C 0.4138(3) 0.84717(19) 0.0431(2) 0.0321(10) Uani 1 1 d . . . . .
H28 H 0.387177 0.839057 0.084552 0.039 Uiso 1 1 calc R . . . .
C29 C 0.4215(4) 0.9068(2) 0.0116(2) 0.0390(11) Uani 1 1 d . . . . .
H29 H 0.398027 0.938873 0.031673 0.047 Uiso 1 1 calc R . . . .
C30 C 0.4637(4) 0.9194(2) -0.0494(2) 0.0444(13) Uani 1 1 d . . . . .
H30 H 0.471141 0.959506 -0.070314 0.053 Uiso 1 1 calc R . . . .
C31 C 0.4939(4) 0.8728(2) -0.0784(2) 0.0439(13) Uani 1 1 d . . . . .
H31 H 0.522074 0.880977 -0.119635 0.053 Uiso 1 1 calc R . . . .
C32 C 0.4839(4) 0.8133(2) -0.0481(2) 0.0373(11) Uani 1 1 d . . . . .
H32 H 0.503323 0.781829 -0.069183 0.045 Uiso 1 1 calc R . . . .
C33 C 0.0312(3) 0.87976(18) 0.11354(17) 0.0274(9) Uani 1 1 d . . . . .
C34 C 0.0308(4) 0.89946(19) 0.16594(18) 0.0308(10) Uani 1 1 d . . . . .
H34 H 0.082927 0.925652 0.168422 0.037 Uiso 1 1 calc R . . . .
C35 C -0.0474(4) 0.88024(19) 0.21525(18) 0.0320(10) Uani 1 1 d . . . . .
H35 H -0.049065 0.893688 0.251294 0.038 Uiso 1 1 calc R . . . .
C36 C -0.1226(4) 0.84134(19) 0.21118(18) 0.0324(10) Uani 1 1 d . . . . .
H36 H -0.173906 0.827379 0.245013 0.039 Uiso 1 1 calc R . . . .
C37 C -0.1233(3) 0.8229(2) 0.15852(19) 0.0331(10) Uani 1 1 d . . . . .
H37 H -0.176576 0.797428 0.155845 0.040 Uiso 1 1 calc R . . . .
C38 C -0.0452(3) 0.84176(18) 0.10875(18) 0.0280(9) Uani 1 1 d . . . . .
H38 H -0.044479 0.828819 0.072516 0.034 Uiso 1 1 calc R . . . .
C39 C 0.1592(3) 0.99168(19) 0.00118(18) 0.0290(9) Uani 1 1 d . . . . .
C40 C 0.1702(3) 1.05300(19) 0.00646(18) 0.0314(10) Uani 1 1 d . . . . .
C41 C 0.0913(4) 1.0811(2) 0.04540(19) 0.0333(10) Uani 1 1 d . . . . .
H41 H 0.029309 1.061251 0.066553 0.040 Uiso 1 1 calc R . . . .
C42 C 0.1037(4) 1.1380(2) 0.0532(2) 0.0420(11) Uani 1 1 d . . . . .
H42 H 0.048993 1.156847 0.078926 0.050 Uiso 1 1 calc R . . . .
C43 C 0.1957(4) 1.1677(2) 0.0234(3) 0.0522(14) Uani 1 1 d . . . . .
C44 C 0.2737(4) 1.1399(2) -0.0144(2) 0.0491(14) Uani 1 1 d . . . . .
H44 H 0.336196 1.159716 -0.034892 0.059 Uiso 1 1 calc R . . . .
C45 C 0.2626(4) 1.0837(2) -0.0231(2) 0.0382(11) Uani 1 1 d . . . . .
H45 H 0.317573 1.065480 -0.049246 0.046 Uiso 1 1 calc R . . . .
C46 C 0.2093(6) 1.2289(3) 0.0336(4) 0.085(2) Uani 1 1 d . . . . .
H46A H 0.284570 1.239427 0.016385 0.128 Uiso 1 1 calc GR . . . .
H46B H 0.200043 1.227684 0.076758 0.128 Uiso 1 1 calc GR . . . .
H46C H 0.152053 1.259189 0.014308 0.128 Uiso 1 1 calc GR . . . .
C47 C 0.1884(3) 0.97015(19) -0.05166(18) 0.0286(9) Uani 1 1 d . . . . .
C48 C 0.2098(4) 1.0050(2) -0.11223(19) 0.0379(12) Uani 1 1 d . . . . .
H48 H 0.209783 1.047377 -0.123432 0.045 Uiso 1 1 calc R . . . .
C49 C 0.2296(4) 0.9673(2) -0.1496(2) 0.0407(12) Uani 1 1 d . . . . .
H49 H 0.245473 0.978082 -0.191945 0.049 Uiso 1 1 calc R . . . .
C50 C 0.2223(4) 0.9064(2) -0.11337(18) 0.0342(11) Uani 1 1 d . . . . .
C51 C 0.2422(4) 0.8522(2) -0.13173(19) 0.0380(11) Uani 1 1 d D . . . .
C59 C 0.1845(4) 0.7290(2) -0.01091(19) 0.0351(10) Uani 1 1 d . . . . .
C60 C 0.2654(4) 0.6834(2) -0.0241(2) 0.0412(11) Uani 1 1 d . . . . .
H60 H 0.332150 0.692522 -0.049843 0.049 Uiso 1 1 calc R . . . .
C61 C 0.2478(5) 0.6229(2) 0.0010(3) 0.0539(14) Uani 1 1 d . . . . .
H61 H 0.302657 0.590869 -0.007192 0.065 Uiso 1 1 calc R . . . .
C62 C 0.1479(6) 0.6112(3) 0.0383(3) 0.0583(16) Uani 1 1 d . . . . .
H62 H 0.135281 0.570661 0.055081 0.070 Uiso 1 1 calc R . . . .
C63 C 0.0677(5) 0.6564(3) 0.0511(2) 0.0547(15) Uani 1 1 d . . . . .
H63 H 0.000842 0.647206 0.076665 0.066 Uiso 1 1 calc R . . . .
C64 C 0.0849(4) 0.7167(2) 0.0264(2) 0.0437(12) Uani 1 1 d . . . . .
H64 H 0.029869 0.748430 0.034909 0.052 Uiso 1 1 calc R . . . .
C52 C 0.2674(10) 0.8459(5) -0.1963(3) 0.032(2) Uani 0.36 1 d D U P A 1
C53 C 0.3526(13) 0.8775(8) -0.2344(7) 0.035(4) Uani 0.36 1 d D U P A 1
H53 H 0.391062 0.901654 -0.217586 0.042 Uiso 0.36 1 calc R . P A 1
C54 C 0.3837(19) 0.8756(10) -0.2952(8) 0.047(5) Uani 0.36 1 d D U P A 1
H54 H 0.440949 0.897663 -0.318829 0.056 Uiso 0.36 1 calc R . P A 1
C55 C 0.3262(18) 0.8393(10) -0.3197(11) 0.046(5) Uani 0.36 1 d D U P A 1
C56 C 0.2408(19) 0.8059(11) -0.2842(8) 0.051(5) Uani 0.36 1 d D U P A 1
H56 H 0.203171 0.781620 -0.301150 0.062 Uiso 0.36 1 calc R . P A 1
C57 C 0.2126(18) 0.8093(9) -0.2233(8) 0.043(5) Uani 0.36 1 d D U P A 1
H57 H 0.156003 0.786785 -0.199688 0.051 Uiso 0.36 1 calc R . P A 1
C58 C 0.358(4) 0.837(2) -0.3860(13) 0.078(15) Uani 0.36 1 d D U P A 1
H58A H 0.396003 0.872176 -0.406795 0.117 Uiso 0.36 1 calc GR . P A 1
H58B H 0.290076 0.837102 -0.404607 0.117 Uiso 0.36 1 calc GR . P A 1
H58C H 0.409391 0.800348 -0.389001 0.117 Uiso 0.36 1 calc GR . P A 1
C52A C 0.2680(9) 0.8442(5) -0.1958(3) 0.032(2) Uani 0.32 1 d D U P A 2
C53A C 0.2124(15) 0.8827(7) -0.2419(5) 0.053(4) Uani 0.32 1 d D U P A 2
H53A H 0.157060 0.914639 -0.234046 0.063 Uiso 0.32 1 calc R . P A 2
C54A C 0.2410(16) 0.8727(8) -0.3005(6) 0.057(5) Uani 0.32 1 d D U P A 2
H54A H 0.204318 0.899473 -0.331871 0.068 Uiso 0.32 1 calc R . P A 2
C55A C 0.3195(19) 0.8261(9) -0.3155(10) 0.049(6) Uani 0.32 1 d D U P A 2
C56A C 0.3749(16) 0.7892(8) -0.2684(6) 0.056(4) Uani 0.32 1 d D U P A 2
H56A H 0.430180 0.757283 -0.276207 0.067 Uiso 0.32 1 calc R . P A 2
C57A C 0.3501(13) 0.7985(7) -0.2097(6) 0.046(4) Uani 0.32 1 d D U P A 2
H57A H 0.390123 0.773121 -0.178803 0.055 Uiso 0.32 1 calc R . P A 2
C58A C 0.340(5) 0.820(2) -0.3811(12) 0.060(9) Uani 0.32 1 d D U P A 2
H58D H 0.275804 0.840601 -0.402244 0.090 Uiso 0.32 1 calc GR . P A 2
H58E H 0.350088 0.777240 -0.382501 0.090 Uiso 0.32 1 calc GR . P A 2
H58F H 0.408671 0.837759 -0.400547 0.090 Uiso 0.32 1 calc GR . P A 2
C52B C 0.2962(13) 0.8582(7) -0.1959(3) 0.032(2) Uani 0.32 1 d D U P A 3
C53B C 0.3863(17) 0.8883(9) -0.2253(8) 0.031(4) Uani 0.32 1 d . U P A 3
H53B H 0.425816 0.908507 -0.204827 0.038 Uiso 0.32 1 calc R . P A 3
C54B C 0.416(2) 0.8881(11) -0.2835(9) 0.048(5) Uani 0.32 1 d . U P A 3
H54B H 0.476587 0.909725 -0.303827 0.058 Uiso 0.32 1 calc R . P A 3
C55B C 0.366(3) 0.8588(11) -0.3148(8) 0.054(6) Uani 0.32 1 d D U P A 3
C56B C 0.277(3) 0.8238(12) -0.2860(10) 0.055(6) Uani 0.32 1 d . U P A 3
H56B H 0.243379 0.801006 -0.306486 0.066 Uiso 0.32 1 calc R . P A 3
C57B C 0.2429(18) 0.8252(10) -0.2239(9) 0.034(4) Uani 0.32 1 d . U P A 3
H57B H 0.183611 0.803379 -0.202242 0.041 Uiso 0.32 1 calc R . P A 3
C58B C 0.402(3) 0.8573(15) -0.3811(8) 0.087(12) Uani 0.32 1 d D U P A 3
H58G H 0.464480 0.881326 -0.396308 0.131 Uiso 0.32 1 calc GR . P A 3
H58H H 0.338068 0.873976 -0.404360 0.131 Uiso 0.32 1 calc GR . P A 3
H58I H 0.425974 0.815747 -0.384750 0.131 Uiso 0.32 1 calc GR . P A 3
Ni3 Ni 0.72386(5) 0.77675(2) 0.38237(2) 0.03085(14) Uani 1 1 d . . . . .
Ni4 Ni 0.60919(4) 0.65139(2) 0.47862(2) 0.02542(13) Uani 1 1 d . . . . .
O2 O 0.6455(3) 0.70647(13) 0.40590(12) 0.0295(7) Uani 1 1 d . . . . .
H2O H 0.598(4) 0.709(2) 0.378(2) 0.035 Uiso 1 1 d R . . . .
N11 N 0.5708(3) 0.77143(18) 0.29594(16) 0.0356(9) Uani 1 1 d . . . . .
H11N H 0.509(4) 0.794(2) 0.278(2) 0.043 Uiso 1 1 d R . . . .
N12 N 0.6353(3) 0.80682(17) 0.31746(15) 0.0353(9) Uani 1 1 d . . . . .
N13 N 0.7588(3) 0.85436(16) 0.36307(16) 0.0344(8) Uani 1 1 d . . . . .
N14 N 0.8929(3) 0.79241(18) 0.45593(17) 0.0405(10) Uani 1 1 d . . . . .
N15 N 0.8323(3) 0.75611(17) 0.43781(16) 0.0353(9) Uani 1 1 d . . . . .
N16 N 0.5821(3) 0.71169(15) 0.52309(15) 0.0287(8) Uani 1 1 d . . . . .
N17 N 0.5824(3) 0.70905(17) 0.58049(15) 0.0328(8) Uani 1 1 d . . . . .
N18 N 0.6212(3) 0.59128(15) 0.54805(14) 0.0278(8) Uani 1 1 d . . . . .
N19 N 0.6212(3) 0.53610(15) 0.44558(14) 0.0272(8) Uani 1 1 d . . . . .
N20 N 0.5926(3) 0.59386(14) 0.43474(14) 0.0247(7) Uani 1 1 d . . . . .
C65 C 0.6349(4) 0.73978(19) 0.25326(18) 0.0322(10) Uani 1 1 d . . . . .
C66 C 0.5896(4) 0.7399(2) 0.20095(19) 0.0364(10) Uani 1 1 d . . . . .
HB H 0.520578 0.764108 0.192163 0.044 Uiso 1 1 calc R . . . .
C67 C 0.6441(4) 0.7050(2) 0.1615(2) 0.0395(11) Uani 1 1 d . . . . .
HC H 0.611401 0.705120 0.126354 0.047 Uiso 1 1 calc R . . . .
C68 C 0.7461(4) 0.6697(2) 0.1727(2) 0.0428(12) Uani 1 1 d . . . . .
HD H 0.783264 0.645917 0.145639 0.051 Uiso 1 1 calc R . . . .
C69 C 0.7929(4) 0.6701(2) 0.2250(2) 0.0387(11) Uani 1 1 d . . . . .
HE H 0.862648 0.646404 0.233254 0.046 Uiso 1 1 calc R . . . .
C70 C 0.7383(4) 0.7048(2) 0.26470(18) 0.0343(10) Uani 1 1 d . . . . .
HF H 0.771106 0.704884 0.299764 0.041 Uiso 1 1 calc R . . . .
C71 C 0.6206(4) 0.8682(2) 0.29878(19) 0.0360(11) Uani 1 1 d . . . . .
C72 C 0.5406(4) 0.9025(2) 0.2568(2) 0.0379(11) Uani 1 1 d . . . . .
C73 C 0.5472(4) 0.8948(2) 0.1982(2) 0.0400(11) Uani 1 1 d . . . . .
HG H 0.605203 0.867142 0.184091 0.048 Uiso 1 1 calc R . . . .
C74 C 0.4689(4) 0.9276(2) 0.1602(2) 0.0417(11) Uani 1 1 d . . . . .
HH H 0.474564 0.921861 0.120414 0.050 Uiso 1 1 calc R . . . .
C75 C 0.3818(4) 0.9690(2) 0.1794(2) 0.0384(11) Uani 1 1 d . . . . .
C76 C 0.3778(5) 0.9767(3) 0.2376(2) 0.0577(16) Uani 1 1 d . . . . .
HI H 0.320029 1.004134 0.252124 0.069 Uiso 1 1 calc R . . . .
C77 C 0.4581(5) 0.9444(2) 0.2750(2) 0.0524(14) Uani 1 1 d . . . . .
HJ H 0.455556 0.951764 0.314022 0.063 Uiso 1 1 calc R . . . .
C78 C 0.2949(4) 1.0028(3) 0.1390(2) 0.0521(14) Uani 1 1 d . . . . .
HK H 0.328103 1.035180 0.109290 0.078 Uiso 1 1 calc GR . . . .
HL H 0.230259 1.019957 0.162983 0.078 Uiso 1 1 calc GR . . . .
HM H 0.269714 0.975302 0.118340 0.078 Uiso 1 1 calc GR . . . .
C79 C 0.6915(4) 0.8950(2) 0.32441(19) 0.0352(10) Uani 1 1 d . . . . .
C80 C 0.7171(4) 0.9537(2) 0.3232(2) 0.0423(12) Uani 1 1 d . . . . .
HN H 0.684253 0.990431 0.300302 0.051 Uiso 1 1 calc R . . . .
C81 C 0.7988(4) 0.9472(2) 0.3615(2) 0.0441(12) Uani 1 1 d . . . . .
HO H 0.832196 0.978690 0.369931 0.053 Uiso 1 1 calc R . . . .
C82 C 0.8237(4) 0.8839(2) 0.3862(2) 0.0426(12) Uani 1 1 d . . . . .
C83 C 0.8930(4) 0.8510(2) 0.4318(2) 0.0434(12) Uani 1 1 d . . . . .
C84 C 0.9749(5) 0.8826(2) 0.4526(3) 0.0534(14) Uani 1 1 d . . . . .
C85 C 1.0405(5) 0.9221(3) 0.4115(3) 0.0599(15) Uani 1 1 d . . . . .
HP H 1.032655 0.928998 0.370005 0.072 Uiso 1 1 calc R . . . .
C86 C 1.1178(6) 0.9515(3) 0.4304(4) 0.073(2) Uani 1 1 d . . . . .
HQ H 1.162164 0.977698 0.401581 0.088 Uiso 1 1 calc R . . . .
C87 C 1.1302(6) 0.9430(3) 0.4908(4) 0.082(2) Uani 1 1 d . . . . .
C88 C 1.0670(6) 0.9032(3) 0.5313(4) 0.076(2) Uani 1 1 d . . . . .
HR H 1.076048 0.895945 0.572681 0.091 Uiso 1 1 calc R . . . .
C89 C 0.9897(6) 0.8731(3) 0.5129(3) 0.0681(19) Uani 1 1 d . . . . .
HS H 0.947351 0.845989 0.541888 0.082 Uiso 1 1 calc R . . . .
C90 C 1.2126(8) 0.9766(4) 0.5106(5) 0.124(4) Uani 1 1 d . . . . .
HT H 1.270389 0.988318 0.477247 0.185 Uiso 1 1 calc GR . . . .
HU H 1.248646 0.950399 0.544476 0.185 Uiso 1 1 calc GR . . . .
HV H 1.171885 1.012535 0.522926 0.185 Uiso 1 1 calc GR . . . .
C91 C 0.8530(4) 0.6952(2) 0.47244(19) 0.0326(10) Uani 1 1 d . . . . .
C92 C 0.8620(4) 0.64666(19) 0.44502(19) 0.0327(10) Uani 1 1 d . . . . .
HW H 0.851832 0.653526 0.403779 0.039 Uiso 1 1 calc R . . . .
C93 C 0.8860(3) 0.5873(2) 0.4781(2) 0.0344(10) Uani 1 1 d . . . . .
HX H 0.891523 0.554250 0.459338 0.041 Uiso 1 1 calc R . . . .
C94 C 0.9016(4) 0.5775(2) 0.5392(2) 0.0374(11) Uani 1 1 d . . . . .
HY H 0.917305 0.537825 0.561934 0.045 Uiso 1 1 calc R . . . .
C95 C 0.8941(4) 0.6258(2) 0.5657(2) 0.0386(11) Uani 1 1 d . . . . .
HZ H 0.906269 0.619049 0.606690 0.046 Uiso 1 1 calc R . . . .
C96 C 0.8688(4) 0.6847(2) 0.5334(2) 0.0400(11) Uani 1 1 d . . . . .
H0AA H 0.862354 0.717469 0.552601 0.048 Uiso 1 1 calc R . . . .
C97 C 0.5352(3) 0.61247(18) 0.38051(16) 0.0255(9) Uani 1 1 d . . . . .
C98 C 0.5737(3) 0.58811(19) 0.33052(18) 0.0286(9) Uani 1 1 d . . . . .
H1AA H 0.640888 0.560825 0.330164 0.034 Uiso 1 1 calc R . . . .
C99 C 0.5127(4) 0.60413(19) 0.28092(18) 0.0307(9) Uani 1 1 d . . . . .
H2AA H 0.538086 0.587521 0.246709 0.037 Uiso 1 1 calc R . . . .
C100 C 0.4141(4) 0.6446(2) 0.28148(18) 0.0329(10) Uani 1 1 d . . . . .
H3AA H 0.373220 0.655832 0.247480 0.039 Uiso 1 1 calc R . . . .
C101 C 0.3760(4) 0.66842(19) 0.33179(18) 0.0306(10) Uani 1 1 d . . . . .
H4AA H 0.308611 0.695562 0.332164 0.037 Uiso 1 1 calc R . . . .
C102 C 0.4362(3) 0.65269(18) 0.38183(17) 0.0273(9) Uani 1 1 d . . . . .
H5AA H 0.410383 0.669021 0.416171 0.033 Uiso 1 1 calc R . . . .
C103 C 0.6591(3) 0.50571(18) 0.49865(17) 0.0274(9) Uani 1 1 d . . . . .
C104 C 0.7059(3) 0.44174(18) 0.49798(17) 0.0263(9) Uani 1 1 d . . . . .
C105 C 0.6620(3) 0.41087(19) 0.46297(18) 0.0304(10) Uani 1 1 d . . . . .
H6AA H 0.602735 0.430463 0.439674 0.036 Uiso 1 1 calc R . . . .
C106 C 0.7045(4) 0.3511(2) 0.4619(2) 0.0346(10) Uani 1 1 d . . . . .
H7AA H 0.673986 0.330556 0.437769 0.041 Uiso 1 1 calc R . . . .
C107 C 0.7922(4) 0.3212(2) 0.4962(2) 0.0400(12) Uani 1 1 d . . . . .
C108 C 0.8372(4) 0.3531(2) 0.5296(2) 0.0355(11) Uani 1 1 d . . . . .
H8AA H 0.897624 0.333895 0.552139 0.043 Uiso 1 1 calc R . . . .
C109 C 0.7957(4) 0.41245(19) 0.53073(18) 0.0305(9) Uani 1 1 d . . . . .
H9AA H 0.828269 0.433291 0.553770 0.037 Uiso 1 1 calc R . . . .
C110 C 0.8370(5) 0.2560(2) 0.4956(3) 0.0556(15) Uani 1 1 d . . . . .
H0BA H 0.919640 0.251422 0.490469 0.083 Uiso 1 1 calc GR . . . .
H1BA H 0.809712 0.244476 0.462324 0.083 Uiso 1 1 calc GR . . . .
H2BA H 0.810489 0.230089 0.533551 0.083 Uiso 1 1 calc GR . . . .
C111 C 0.6478(3) 0.53015(18) 0.54863(17) 0.0260(9) Uani 1 1 d . . . . .
C112 C 0.6576(4) 0.4987(2) 0.61091(18) 0.0315(10) Uani 1 1 d . . . . .
H3BA H 0.673434 0.456496 0.624951 0.038 Uiso 1 1 calc R . . . .
C113 C 0.6401(4) 0.5402(2) 0.64478(18) 0.0357(10) Uani 1 1 d . . . . .
H4BA H 0.640315 0.532385 0.687050 0.043 Uiso 1 1 calc R . . . .
C114 C 0.6208(3) 0.59910(19) 0.60518(17) 0.0289(9) Uani 1 1 d . . . . .
C115 C 0.6072(4) 0.6553(2) 0.61973(19) 0.0363(11) Uani 1 1 d . . . . .
C123 C 0.5462(4) 0.7742(2) 0.49474(18) 0.0332(10) Uani 1 1 d . . . . .
C124 C 0.4553(4) 0.7874(2) 0.4617(2) 0.0404(11) Uani 1 1 d . . . . .
H5BA H 0.417946 0.756213 0.455612 0.049 Uiso 1 1 calc R . . . .
C125 C 0.4185(5) 0.8481(2) 0.4370(2) 0.0513(15) Uani 1 1 d . . . . .
H6BA H 0.354633 0.857881 0.415198 0.062 Uiso 1 1 calc R . . . .
C126 C 0.4749(5) 0.8934(2) 0.4444(2) 0.0531(15) Uani 1 1 d . . . . .
H7BA H 0.450508 0.934021 0.427025 0.064 Uiso 1 1 calc R . . . .
C127 C 0.5665(5) 0.8797(2) 0.4768(2) 0.0502(14) Uani 1 1 d . . . . .
H8BA H 0.605448 0.910913 0.481645 0.060 Uiso 1 1 calc R . . . .
C128 C 0.6022(4) 0.8197(2) 0.5027(2) 0.0414(12) Uani 1 1 d . . . . .
H9BA H 0.664466 0.810208 0.525675 0.050 Uiso 1 1 calc R . . . .
C116 C 0.6150(10) 0.6642(5) 0.6818(5) 0.0417(14) Uani 0.749(6) 1 d D U P B 1
C117 C 0.7003(6) 0.6318(3) 0.7161(3) 0.0498(19) Uani 0.749(6) 1 d D U P B 1
H0CA H 0.753933 0.603083 0.700702 0.060 Uiso 0.749(6) 1 calc R . P B 1
C118 C 0.7063(8) 0.6420(4) 0.7731(3) 0.065(2) Uani 0.749(6) 1 d D U P B 1
H1CA H 0.763505 0.619278 0.796281 0.078 Uiso 0.749(6) 1 calc R . P B 1
C119 C 0.6302(11) 0.6847(5) 0.7963(5) 0.071(4) Uani 0.749(6) 1 d D U P B 1
C120 C 0.5474(10) 0.7179(4) 0.7616(3) 0.089(4) Uani 0.749(6) 1 d D U P B 1
H2CA H 0.496877 0.748278 0.776217 0.107 Uiso 0.749(6) 1 calc R . P B 1
C121 C 0.5377(9) 0.7072(4) 0.7051(3) 0.077(3) Uani 0.749(6) 1 d D U P B 1
H3CA H 0.478775 0.729025 0.682660 0.093 Uiso 0.749(6) 1 calc R . P B 1
C7X C 0.6563(18) 0.7011(12) 0.8543(6) 0.077(6) Uani 0.749(6) 1 d D U P B 2
H4CA H 0.707790 0.669350 0.876409 0.116 Uiso 0.749(6) 1 calc GR U P B 2
H5CA H 0.581451 0.702516 0.877151 0.116 Uiso 0.749(6) 1 calc GR . P B 2
H6CA H 0.685025 0.739847 0.848587 0.116 Uiso 0.749(6) 1 calc GR . P B 2
C1X C 0.625(3) 0.6612(14) 0.6798(14) 0.0417(14) Uani 0.251(6) 1 d D U P B 2
C2X C 0.5770(18) 0.6282(7) 0.7344(6) 0.036(4) Uani 0.251(6) 1 d D U P B 2
H7CA H 0.536383 0.596060 0.734047 0.043 Uiso 0.251(6) 1 calc R . P B 2
C3X C 0.5882(17) 0.6418(7) 0.7894(6) 0.035(4) Uani 0.251(6) 1 d D U P B 2
H8CA H 0.553665 0.618660 0.825127 0.042 Uiso 0.251(6) 1 calc R . P B 2
C4X C 0.648(2) 0.6880(11) 0.7938(13) 0.038(6) Uani 0.251(6) 1 d D U P B 2
C5X C 0.6968(17) 0.7215(8) 0.7397(6) 0.040(4) Uani 0.251(6) 1 d D U P B 2
H9CA H 0.737947 0.753404 0.739996 0.048 Uiso 0.251(6) 1 calc R . P B 2
C6X C 0.6841(17) 0.7074(8) 0.6850(7) 0.039(4) Uani 0.251(6) 1 d D U P B 2
H0DA H 0.718016 0.730753 0.649251 0.047 Uiso 0.251(6) 1 calc R . P B 2
C122 C 0.618(7) 0.695(4) 0.859(2) 0.077(6) Uani 0.251(6) 1 d D U P B 1
H1DA H 0.607526 0.738594 0.857683 0.116 Uiso 0.251(6) 1 calc GR . P B 1
H2DA H 0.686021 0.676872 0.878420 0.116 Uiso 0.251(6) 1 calc GR . P B 1
H3DA H 0.552368 0.677367 0.882627 0.116 Uiso 0.251(6) 1 calc GR . P B 1


_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 1.922(3) . ?
Ni1 N2 1.915(3) . ?
Ni1 N3 1.830(4) . ?
Ni1 N5 1.893(3) . ?
Ni2 O1 1.897(3) . ?
Ni2 N6 1.881(4) . ?
Ni2 N8 1.863(3) . ?
Ni2 N10 1.881(4) . ?
O1 H1 0.78(5) . ?
N1 H1A 0.86(5) . ?
N1 N2 1.428(5) . ?
N1 C1 1.433(6) . ?
N2 C7 1.352(6) . ?
N3 C15 1.383(5) . ?
N3 C18 1.344(5) . ?
N4 N5 1.365(5) . ?
N4 C19 1.328(5) . ?
N5 C27 1.448(5) . ?
N6 N7 1.309(5) . ?
N6 C59 1.454(5) . ?
N7 C51 1.372(6) . ?
N8 C47 1.383(6) . ?
N8 C50 1.384(5) . ?
N9 N10 1.303(5) . ?
N9 C39 1.369(5) . ?
N10 C33 1.468(4) . ?
C1 C2 1.400(6) . ?
C1 C6 1.414(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.403(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.397(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.505(6) . ?
C7 C15 1.414(6) . ?
C8 C9 1.395(6) . ?
C8 C13 1.388(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.398(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(7) . ?
C11 C12 1.408(7) . ?
C11 C14 1.524(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.405(6) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.423(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.439(6) . ?
C18 C19 1.442(6) . ?
C19 C20 1.509(6) . ?
C20 C21 1.386(7) . ?
C20 C25 1.354(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.419(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.419(8) . ?
C23 C24 1.365(8) . ?
C23 C26 1.523(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.416(7) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.397(6) . ?
C27 C32 1.408(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.408(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.405(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.373(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.401(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.387(6) . ?
C33 C38 1.394(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.403(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.394(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.380(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.408(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.474(6) . ?
C39 C47 1.403(6) . ?
C40 C41 1.407(6) . ?
C40 C45 1.416(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.398(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.401(7) . ?
C43 C44 1.383(8) . ?
C43 C46 1.521(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.386(7) . ?
C45 H45 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.450(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.337(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.467(6) . ?
C50 C51 1.388(7) . ?
C51 C52 1.516(7) . ?
C51 C52A 1.515(7) . ?
C51 C52B 1.515(7) . ?
C59 C60 1.384(7) . ?
C59 C64 1.401(7) . ?
C60 H60 0.9500 . ?
C60 C61 1.416(7) . ?
C61 H61 0.9500 . ?
C61 C62 1.401(8) . ?
C62 H62 0.9500 . ?
C62 C63 1.370(9) . ?
C63 H63 0.9500 . ?
C63 C64 1.407(7) . ?
C64 H64 0.9500 . ?
C52 C53 1.425(13) . ?
C52 C57 1.436(13) . ?
C53 H53 0.9500 . ?
C53 C54 1.412(14) . ?
C54 H54 0.9500 . ?
C54 C55 1.415(15) . ?
C55 C56 1.425(15) . ?
C55 C58 1.537(10) . ?
C56 H56 0.9500 . ?
C56 C57 1.415(14) . ?
C57 H57 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C52A C53A 1.398(13) . ?
C52A C57A 1.399(13) . ?
C53A H53A 0.9500 . ?
C53A C54A 1.412(13) . ?
C54A H54A 0.9500 . ?
C54A C55A 1.396(15) . ?
C55A C56A 1.399(15) . ?
C55A C58A 1.537(10) . ?
C56A H56A 0.9500 . ?
C56A C57A 1.403(13) . ?
C57A H57A 0.9500 . ?
C58A H58D 0.9800 . ?
C58A H58E 0.9800 . ?
C58A H58F 0.9800 . ?
C52B C53B 1.39(2) . ?
C52B C57B 1.38(3) . ?
C53B H53B 0.9500 . ?
C53B C54B 1.34(2) . ?
C54B H54B 0.9500 . ?
C54B C55B 1.35(4) . ?
C55B C56B 1.43(4) . ?
C55B C58B 1.537(10) . ?
C56B H56B 0.9500 . ?
C56B C57B 1.44(3) . ?
C57B H57B 0.9500 . ?
C58B H58G 0.9800 . ?
C58B H58H 0.9800 . ?
C58B H58I 0.9800 . ?
Ni3 O2 1.928(3) . ?
Ni3 N12 1.901(4) . ?
Ni3 N13 1.839(4) . ?
Ni3 N15 1.892(4) . ?
Ni4 O2 1.894(3) . ?
Ni4 N16 1.879(4) . ?
Ni4 N18 1.865(3) . ?
Ni4 N20 1.895(4) . ?
O2 H2O 0.90(5) . ?
N11 H11N 0.93(5) . ?
N11 N12 1.416(6) . ?
N11 C65 1.433(6) . ?
N12 C71 1.372(6) . ?
N13 C79 1.386(6) . ?
N13 C82 1.345(7) . ?
N14 N15 1.357(6) . ?
N14 C83 1.336(6) . ?
N15 C91 1.451(5) . ?
N16 N17 1.313(5) . ?
N16 C123 1.465(5) . ?
N17 C115 1.375(5) . ?
N18 C111 1.396(5) . ?
N18 C114 1.371(5) . ?
N19 N20 1.299(5) . ?
N19 C103 1.365(5) . ?
N20 C97 1.461(5) . ?
C65 C66 1.393(6) . ?
C65 C70 1.404(6) . ?
C66 HB 0.9500 . ?
C66 C67 1.388(7) . ?
C67 HC 0.9500 . ?
C67 C68 1.391(7) . ?
C68 HD 0.9500 . ?
C68 C69 1.404(7) . ?
C69 HE 0.9500 . ?
C69 C70 1.390(6) . ?
C70 HF 0.9500 . ?
C71 C72 1.474(6) . ?
C71 C79 1.391(7) . ?
C72 C73 1.396(7) . ?
C72 C77 1.374(7) . ?
C73 HG 0.9500 . ?
C73 C74 1.393(6) . ?
C74 HH 0.9500 . ?
C74 C75 1.407(7) . ?
C75 C76 1.388(7) . ?
C75 C78 1.508(6) . ?
C76 HI 0.9500 . ?
C76 C77 1.399(7) . ?
C77 HJ 0.9500 . ?
C78 HK 0.9800 . ?
C78 HL 0.9800 . ?
C78 HM 0.9800 . ?
C79 C80 1.427(7) . ?
C80 HN 0.9500 . ?
C80 C81 1.384(7) . ?
C81 HO 0.9500 . ?
C81 C82 1.442(7) . ?
C82 C83 1.439(7) . ?
C83 C84 1.499(8) . ?
C84 C85 1.397(9) . ?
C84 C89 1.391(8) . ?
C85 HP 0.9500 . ?
C85 C86 1.401(9) . ?
C86 HQ 0.9500 . ?
C86 C87 1.386(11) . ?
C87 C88 1.380(11) . ?
C87 C90 1.524(11) . ?
C88 HR 0.9500 . ?
C88 C89 1.404(10) . ?
C89 HS 0.9500 . ?
C90 HT 0.9800 . ?
C90 HU 0.9800 . ?
C90 HV 0.9800 . ?
C91 C92 1.392(7) . ?
C91 C96 1.406(6) . ?
C92 HW 0.9500 . ?
C92 C93 1.414(6) . ?
C93 HX 0.9500 . ?
C93 C94 1.410(6) . ?
C94 HY 0.9500 . ?
C94 C95 1.377(7) . ?
C95 HZ 0.9500 . ?
C95 C96 1.401(6) . ?
C96 H0AA 0.9500 . ?
C97 C98 1.392(6) . ?
C97 C102 1.400(6) . ?
C98 H1AA 0.9500 . ?
C98 C99 1.396(6) . ?
C99 H2AA 0.9500 . ?
C99 C100 1.399(6) . ?
C100 H3AA 0.9500 . ?
C100 C101 1.391(6) . ?
C101 H4AA 0.9500 . ?
C101 C102 1.398(6) . ?
C102 H5AA 0.9500 . ?
C103 C104 1.502(6) . ?
C103 C111 1.380(6) . ?
C104 C105 1.394(6) . ?
C104 C109 1.406(6) . ?
C105 H6AA 0.9500 . ?
C105 C106 1.403(6) . ?
C106 H7AA 0.9500 . ?
C106 C107 1.410(6) . ?
C107 C108 1.389(7) . ?
C107 C110 1.523(7) . ?
C108 H8AA 0.9500 . ?
C108 C109 1.391(6) . ?
C109 H9AA 0.9500 . ?
C110 H0BA 0.9800 . ?
C110 H1BA 0.9800 . ?
C110 H2BA 0.9800 . ?
C111 C112 1.464(5) . ?
C112 H3BA 0.9500 . ?
C112 C113 1.347(6) . ?
C113 H4BA 0.9500 . ?
C113 C114 1.457(6) . ?
C114 C115 1.394(6) . ?
C115 C116 1.512(14) . ?
C115 C1X 1.47(4) . ?
C123 C124 1.381(7) . ?
C123 C128 1.389(7) . ?
C124 H5BA 0.9500 . ?
C124 C125 1.412(7) . ?
C125 H6BA 0.9500 . ?
C125 C126 1.381(9) . ?
C126 H7BA 0.9500 . ?
C126 C127 1.379(8) . ?
C127 H8BA 0.9500 . ?
C127 C128 1.403(7) . ?
C128 H9BA 0.9500 . ?
C116 C117 1.403(12) . ?
C116 C121 1.405(12) . ?
C117 H0CA 0.9500 . ?
C117 C118 1.402(9) . ?
C118 H1CA 0.9500 . ?
C118 C119 1.393(12) . ?
C119 C120 1.392(12) . ?
C119 C122 1.51(2) . ?
C120 H2CA 0.9500 . ?
C120 C121 1.406(9) . ?
C121 H3CA 0.9500 . ?
C7X H4CA 0.9800 . ?
C7X H5CA 0.9800 . ?
C7X H6CA 0.9800 . ?
C7X C4X 1.51(2) . ?
C1X C2X 1.406(13) . ?
C1X C6X 1.406(13) . ?
C2X H7CA 0.9500 . ?
C2X C3X 1.405(13) . ?
C3X H8CA 0.9500 . ?
C3X C4X 1.406(13) . ?
C4X C5X 1.406(13) . ?
C5X H9CA 0.9500 . ?
C5X C6X 1.406(13) . ?
C6X H0DA 0.9500 . ?
C122 H1DA 0.9800 . ?
C122 H2DA 0.9800 . ?
C122 H3DA 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
N2 Ni1 O1 90.74(13) . . ?
N3 Ni1 O1 163.49(15) . . ?
N3 Ni1 N2 81.71(15) . . ?
N3 Ni1 N5 89.78(15) . . ?
N5 Ni1 O1 99.80(13) . . ?
N5 Ni1 N2 167.34(15) . . ?
N6 Ni2 O1 93.71(14) . . ?
N6 Ni2 N10 162.53(16) . . ?
N8 Ni2 O1 162.16(15) . . ?
N8 Ni2 N6 91.39(15) . . ?
N8 Ni2 N10 90.42(15) . . ?
N10 Ni2 O1 89.82(13) . . ?
Ni1 O1 H1 105(4) . . ?
Ni2 O1 Ni1 135.89(16) . . ?
Ni2 O1 H1 113(4) . . ?
N2 N1 H1A 106(3) . . ?
N2 N1 C1 114.8(4) . . ?
C1 N1 H1A 118(3) . . ?
N1 N2 Ni1 123.5(2) . . ?
C7 N2 Ni1 115.8(3) . . ?
C7 N2 N1 120.0(3) . . ?
C15 N3 Ni1 116.9(3) . . ?
C18 N3 Ni1 133.2(3) . . ?
C18 N3 C15 109.2(3) . . ?
C19 N4 N5 123.4(3) . . ?
N4 N5 Ni1 128.7(3) . . ?
N4 N5 C27 108.6(3) . . ?
C27 N5 Ni1 122.0(3) . . ?
N7 N6 Ni2 131.8(3) . . ?
N7 N6 C59 108.7(4) . . ?
C59 N6 Ni2 119.2(3) . . ?
N6 N7 C51 121.1(4) . . ?
C47 N8 Ni2 124.9(3) . . ?
C47 N8 C50 107.8(3) . . ?
C50 N8 Ni2 126.7(3) . . ?
N10 N9 C39 121.2(4) . . ?
N9 N10 Ni2 130.9(2) . . ?
N9 N10 C33 109.2(3) . . ?
C33 N10 Ni2 119.8(3) . . ?
C2 C1 N1 120.2(4) . . ?
C2 C1 C6 118.5(4) . . ?
C6 C1 N1 121.2(4) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.7(5) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.6(4) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.9(5) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.9(5) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.5(4) . . ?
C5 C6 H6 119.7 . . ?
N2 C7 C8 125.2(4) . . ?
N2 C7 C15 111.7(4) . . ?
C15 C7 C8 123.1(4) . . ?
C9 C8 C7 122.9(4) . . ?
C13 C8 C7 118.4(4) . . ?
C13 C8 C9 118.7(4) . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.2(5) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.0 . . ?
C11 C10 C9 121.9(4) . . ?
C11 C10 H10 119.0 . . ?
C10 C11 C12 117.4(4) . . ?
C10 C11 C14 122.3(4) . . ?
C12 C11 C14 120.3(5) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.7(5) . . ?
C13 C12 H12 119.7 . . ?
C8 C13 C12 121.0(4) . . ?
C8 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 C7 112.8(4) . . ?
N3 C15 C16 108.5(4) . . ?
C7 C15 C16 138.7(4) . . ?
C15 C16 H16 126.7 . . ?
C17 C16 C15 106.6(4) . . ?
C17 C16 H16 126.7 . . ?
C16 C17 H17 126.2 . . ?
C16 C17 C18 107.5(4) . . ?
C18 C17 H17 126.2 . . ?
N3 C18 C17 108.2(4) . . ?
N3 C18 C19 119.0(4) . . ?
C17 C18 C19 132.8(4) . . ?
N4 C19 C18 124.9(4) . . ?
N4 C19 C20 114.1(4) . . ?
C18 C19 C20 120.9(4) . . ?
C21 C20 C19 121.0(4) . . ?
C25 C20 C19 119.7(4) . . ?
C25 C20 C21 119.3(4) . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.1(5) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(5) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C26 122.2(5) . . ?
C24 C23 C22 117.7(5) . . ?
C24 C23 C26 120.1(5) . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.3(5) . . ?
C25 C24 H24 119.3 . . ?
C20 C25 C24 121.3(5) . . ?
C20 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 N5 120.3(4) . . ?
C28 C27 C32 118.6(4) . . ?
C32 C27 N5 121.1(4) . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.2(4) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.5(5) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.5 . . ?
C31 C30 C29 119.1(4) . . ?
C31 C30 H30 120.5 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.1(4) . . ?
C32 C31 H31 119.5 . . ?
C27 C32 H32 119.8 . . ?
C31 C32 C27 120.5(5) . . ?
C31 C32 H32 119.8 . . ?
C34 C33 N10 121.1(4) . . ?
C34 C33 C38 121.3(4) . . ?
C38 C33 N10 117.4(4) . . ?
C33 C34 H34 120.4 . . ?
C33 C34 C35 119.2(4) . . ?
C35 C34 H34 120.4 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.8(4) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.7(4) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.1(4) . . ?
C38 C37 H37 120.0 . . ?
C33 C38 C37 118.9(4) . . ?
C33 C38 H38 120.6 . . ?
C37 C38 H38 120.6 . . ?
N9 C39 C40 112.4(4) . . ?
N9 C39 C47 122.9(4) . . ?
C47 C39 C40 124.6(4) . . ?
C41 C40 C39 119.7(4) . . ?
C41 C40 C45 117.9(4) . . ?
C45 C40 C39 122.2(4) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.4(4) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 119.6 . . ?
C41 C42 C43 120.9(5) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 C46 120.1(6) . . ?
C44 C43 C42 118.7(5) . . ?
C44 C43 C46 121.1(5) . . ?
C43 C44 H44 119.3 . . ?
C43 C44 C45 121.3(5) . . ?
C45 C44 H44 119.3 . . ?
C40 C45 H45 119.6 . . ?
C44 C45 C40 120.8(5) . . ?
C44 C45 H45 119.6 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N8 C47 C39 123.9(3) . . ?
N8 C47 C48 108.3(4) . . ?
C39 C47 C48 127.5(4) . . ?
C47 C48 H48 125.9 . . ?
C49 C48 C47 108.2(4) . . ?
C49 C48 H48 125.9 . . ?
C48 C49 H49 126.2 . . ?
C48 C49 C50 107.7(4) . . ?
C50 C49 H49 126.2 . . ?
N8 C50 C49 107.8(4) . . ?
N8 C50 C51 123.4(4) . . ?
C51 C50 C49 128.8(4) . . ?
N7 C51 C50 124.9(4) . . ?
N7 C51 C52 109.4(6) . . ?
N7 C51 C52A 108.1(5) . . ?
N7 C51 C52B 121.7(7) . . ?
C50 C51 C52 125.0(5) . . ?
C50 C51 C52A 126.4(5) . . ?
C50 C51 C52B 113.1(7) . . ?
C60 C59 N6 119.2(4) . . ?
C60 C59 C64 121.4(4) . . ?
C64 C59 N6 119.5(4) . . ?
C59 C60 H60 120.3 . . ?
C59 C60 C61 119.4(5) . . ?
C61 C60 H60 120.3 . . ?
C60 C61 H61 120.7 . . ?
C62 C61 C60 118.6(5) . . ?
C62 C61 H61 120.7 . . ?
C61 C62 H62 119.0 . . ?
C63 C62 C61 121.9(5) . . ?
C63 C62 H62 119.0 . . ?
C62 C63 H63 120.1 . . ?
C62 C63 C64 119.7(5) . . ?
C64 C63 H63 120.1 . . ?
C59 C64 C63 119.0(5) . . ?
C59 C64 H64 120.5 . . ?
C63 C64 H64 120.5 . . ?
C53 C52 C51 118.9(11) . . ?
C53 C52 C57 115.8(11) . . ?
C57 C52 C51 125.2(11) . . ?
C52 C53 H53 117.8 . . ?
C54 C53 C52 124.5(15) . . ?
C54 C53 H53 117.8 . . ?
C53 C54 H54 121.4 . . ?
C53 C54 C55 117.3(18) . . ?
C55 C54 H54 121.4 . . ?
C54 C55 C56 121(2) . . ?
C54 C55 C58 118(2) . . ?
C56 C55 C58 121(2) . . ?
C55 C56 H56 120.3 . . ?
C57 C56 C55 119.3(18) . . ?
C57 C56 H56 120.3 . . ?
C52 C57 H57 119.1 . . ?
C56 C57 C52 121.8(15) . . ?
C56 C57 H57 119.1 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C53A C52A C51 121.1(10) . . ?
C53A C52A C57A 118.9(10) . . ?
C57A C52A C51 120.0(10) . . ?
C52A C53A H53A 121.0 . . ?
C52A C53A C54A 117.9(13) . . ?
C54A C53A H53A 121.0 . . ?
C53A C54A H54A 117.7 . . ?
C55A C54A C53A 124.6(17) . . ?
C55A C54A H54A 117.7 . . ?
C54A C55A C56A 115.8(18) . . ?
C54A C55A C58A 119(3) . . ?
C56A C55A C58A 125(3) . . ?
C55A C56A H56A 119.4 . . ?
C55A C56A C57A 121.2(16) . . ?
C57A C56A H56A 119.4 . . ?
C52A C57A C56A 121.5(13) . . ?
C52A C57A H57A 119.2 . . ?
C56A C57A H57A 119.2 . . ?
C55A C58A H58D 109.5 . . ?
C55A C58A H58E 109.5 . . ?
C55A C58A H58F 109.5 . . ?
H58D C58A H58E 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
C53B C52B C51 130.0(16) . . ?
C57B C52B C51 108.5(15) . . ?
C57B C52B C53B 121.5(12) . . ?
C52B C53B H53B 120.8 . . ?
C54B C53B C52B 118.4(19) . . ?
C54B C53B H53B 120.8 . . ?
C53B C54B H54B 118.1 . . ?
C53B C54B C55B 124(2) . . ?
C55B C54B H54B 118.1 . . ?
C54B C55B C56B 120.5(16) . . ?
C54B C55B C58B 124(3) . . ?
C56B C55B C58B 116(3) . . ?
C55B C56B H56B 122.1 . . ?
C55B C56B C57B 116(2) . . ?
C57B C56B H56B 122.1 . . ?
C52B C57B C56B 119.8(18) . . ?
C52B C57B H57B 120.1 . . ?
C56B C57B H57B 120.1 . . ?
C55B C58B H58G 109.5 . . ?
C55B C58B H58H 109.5 . . ?
C55B C58B H58I 109.5 . . ?
H58G C58B H58H 109.5 . . ?
H58G C58B H58I 109.5 . . ?
H58H C58B H58I 109.5 . . ?
N12 Ni3 O2 89.90(15) . . ?
N13 Ni3 O2 164.08(15) . . ?
N13 Ni3 N12 81.83(17) . . ?
N13 Ni3 N15 89.56(17) . . ?
N15 Ni3 O2 100.03(15) . . ?
N15 Ni3 N12 169.04(16) . . ?
O2 Ni4 N20 89.90(13) . . ?
N16 Ni4 O2 92.73(14) . . ?
N16 Ni4 N20 164.17(15) . . ?
N18 Ni4 O2 162.43(14) . . ?
N18 Ni4 N16 91.61(15) . . ?
N18 Ni4 N20 90.55(15) . . ?
Ni3 O2 H2O 107(3) . . ?
Ni4 O2 Ni3 135.77(18) . . ?
Ni4 O2 H2O 113(3) . . ?
N12 N11 H11N 112(3) . . ?
N12 N11 C65 113.2(4) . . ?
C65 N11 H11N 107(3) . . ?
N11 N12 Ni3 123.9(3) . . ?
C71 N12 Ni3 115.2(3) . . ?
C71 N12 N11 119.9(4) . . ?
C79 N13 Ni3 115.6(3) . . ?
C82 N13 Ni3 133.4(3) . . ?
C82 N13 C79 109.8(4) . . ?
C83 N14 N15 124.0(4) . . ?
N14 N15 Ni3 129.0(3) . . ?
N14 N15 C91 109.8(4) . . ?
C91 N15 Ni3 120.9(3) . . ?
N17 N16 Ni4 131.5(3) . . ?
N17 N16 C123 107.5(3) . . ?
C123 N16 Ni4 120.9(3) . . ?
N16 N17 C115 121.1(4) . . ?
C111 N18 Ni4 124.3(3) . . ?
C114 N18 Ni4 126.8(3) . . ?
C114 N18 C111 108.4(3) . . ?
N20 N19 C103 121.4(4) . . ?
N19 N20 Ni4 130.5(3) . . ?
N19 N20 C97 109.5(3) . . ?
C97 N20 Ni4 119.9(3) . . ?
C66 C65 N11 119.2(4) . . ?
C66 C65 C70 118.8(4) . . ?
C70 C65 N11 121.8(4) . . ?
C65 C66 HB 119.6 . . ?
C67 C66 C65 120.7(4) . . ?
C67 C66 HB 119.6 . . ?
C66 C67 HC 119.5 . . ?
C66 C67 C68 120.9(4) . . ?
C68 C67 HC 119.5 . . ?
C67 C68 HD 120.7 . . ?
C67 C68 C69 118.6(5) . . ?
C69 C68 HD 120.7 . . ?
C68 C69 HE 119.7 . . ?
C70 C69 C68 120.6(5) . . ?
C70 C69 HE 119.7 . . ?
C65 C70 HF 119.8 . . ?
C69 C70 C65 120.3(4) . . ?
C69 C70 HF 119.8 . . ?
N12 C71 C72 125.2(5) . . ?
N12 C71 C79 111.5(4) . . ?
C79 C71 C72 123.2(4) . . ?
C73 C72 C71 122.1(4) . . ?
C77 C72 C71 119.6(4) . . ?
C77 C72 C73 118.3(5) . . ?
C72 C73 HG 119.9 . . ?
C74 C73 C72 120.2(5) . . ?
C74 C73 HG 119.9 . . ?
C73 C74 HH 119.2 . . ?
C73 C74 C75 121.6(5) . . ?
C75 C74 HH 119.2 . . ?
C74 C75 C78 121.5(5) . . ?
C76 C75 C74 117.3(4) . . ?
C76 C75 C78 121.2(5) . . ?
C75 C76 HI 119.7 . . ?
C75 C76 C77 120.7(5) . . ?
C77 C76 HI 119.7 . . ?
C72 C77 C76 121.8(5) . . ?
C72 C77 HJ 119.1 . . ?
C76 C77 HJ 119.1 . . ?
C75 C78 HK 109.5 . . ?
C75 C78 HL 109.5 . . ?
C75 C78 HM 109.5 . . ?
HK C78 HL 109.5 . . ?
HK C78 HM 109.5 . . ?
HL C78 HM 109.5 . . ?
N13 C79 C71 113.6(4) . . ?
N13 C79 C80 107.6(4) . . ?
C71 C79 C80 138.7(4) . . ?
C79 C80 HN 126.4 . . ?
C81 C80 C79 107.2(4) . . ?
C81 C80 HN 126.4 . . ?
C80 C81 HO 126.3 . . ?
C80 C81 C82 107.3(5) . . ?
C82 C81 HO 126.3 . . ?
N13 C82 C81 108.1(4) . . ?
N13 C82 C83 119.4(5) . . ?
C83 C82 C81 132.3(5) . . ?
N14 C83 C82 124.0(5) . . ?
N14 C83 C84 116.7(5) . . ?
C82 C83 C84 119.2(5) . . ?
C85 C84 C83 120.8(5) . . ?
C89 C84 C83 121.4(6) . . ?
C89 C84 C85 117.7(6) . . ?
C84 C85 HP 119.4 . . ?
C84 C85 C86 121.3(7) . . ?
C86 C85 HP 119.4 . . ?
C85 C86 HQ 119.6 . . ?
C87 C86 C85 120.8(8) . . ?
C87 C86 HQ 119.6 . . ?
C86 C87 C90 120.0(9) . . ?
C88 C87 C86 118.0(7) . . ?
C88 C87 C90 121.9(8) . . ?
C87 C88 HR 119.1 . . ?
C87 C88 C89 121.8(7) . . ?
C89 C88 HR 119.1 . . ?
C84 C89 C88 120.4(8) . . ?
C84 C89 HS 119.8 . . ?
C88 C89 HS 119.8 . . ?
C87 C90 HT 109.5 . . ?
C87 C90 HU 109.5 . . ?
C87 C90 HV 109.5 . . ?
HT C90 HU 109.5 . . ?
HT C90 HV 109.5 . . ?
HU C90 HV 109.5 . . ?
C92 C91 N15 120.3(4) . . ?
C92 C91 C96 119.5(4) . . ?
C96 C91 N15 120.2(4) . . ?
C91 C92 HW 119.7 . . ?
C91 C92 C93 120.5(4) . . ?
C93 C92 HW 119.7 . . ?
C92 C93 HX 120.3 . . ?
C94 C93 C92 119.3(5) . . ?
C94 C93 HX 120.3 . . ?
C93 C94 HY 120.1 . . ?
C95 C94 C93 119.8(4) . . ?
C95 C94 HY 120.1 . . ?
C94 C95 HZ 119.4 . . ?
C94 C95 C96 121.1(4) . . ?
C96 C95 HZ 119.4 . . ?
C91 C96 H0AA 120.1 . . ?
C95 C96 C91 119.8(5) . . ?
C95 C96 H0AA 120.1 . . ?
C98 C97 N20 121.0(3) . . ?
C98 C97 C102 121.1(4) . . ?
C102 C97 N20 117.8(3) . . ?
C97 C98 H1AA 120.3 . . ?
C97 C98 C99 119.4(4) . . ?
C99 C98 H1AA 120.3 . . ?
C98 C99 H2AA 119.9 . . ?
C98 C99 C100 120.1(4) . . ?
C100 C99 H2AA 119.9 . . ?
C99 C100 H3AA 120.0 . . ?
C101 C100 C99 120.0(4) . . ?
C101 C100 H3AA 120.0 . . ?
C100 C101 H4AA 119.8 . . ?
C100 C101 C102 120.4(4) . . ?
C102 C101 H4AA 119.8 . . ?
C97 C102 H5AA 120.5 . . ?
C101 C102 C97 118.9(4) . . ?
C101 C102 H5AA 120.5 . . ?
N19 C103 C104 112.7(4) . . ?
N19 C103 C111 123.2(4) . . ?
C111 C103 C104 123.9(3) . . ?
C105 C104 C103 119.7(4) . . ?
C105 C104 C109 118.8(4) . . ?
C109 C104 C103 121.4(4) . . ?
C104 C105 H6AA 119.8 . . ?
C104 C105 C106 120.5(4) . . ?
C106 C105 H6AA 119.8 . . ?
C105 C106 H7AA 119.7 . . ?
C105 C106 C107 120.6(5) . . ?
C107 C106 H7AA 119.7 . . ?
C106 C107 C110 120.4(5) . . ?
C108 C107 C106 118.1(4) . . ?
C108 C107 C110 121.4(5) . . ?
C107 C108 H8AA 119.2 . . ?
C107 C108 C109 121.6(4) . . ?
C109 C108 H8AA 119.2 . . ?
C104 C109 H9AA 119.8 . . ?
C108 C109 C104 120.3(4) . . ?
C108 C109 H9AA 119.8 . . ?
C107 C110 H0BA 109.5 . . ?
C107 C110 H1BA 109.5 . . ?
C107 C110 H2BA 109.5 . . ?
H0BA C110 H1BA 109.5 . . ?
H0BA C110 H2BA 109.5 . . ?
H1BA C110 H2BA 109.5 . . ?
N18 C111 C112 107.4(4) . . ?
C103 C111 N18 124.6(3) . . ?
C103 C111 C112 128.0(4) . . ?
C111 C112 H3BA 126.1 . . ?
C113 C112 C111 107.8(4) . . ?
C113 C112 H3BA 126.1 . . ?
C112 C113 H4BA 126.0 . . ?
C112 C113 C114 108.0(4) . . ?
C114 C113 H4BA 126.0 . . ?
N18 C114 C113 108.3(4) . . ?
N18 C114 C115 123.5(4) . . ?
C115 C114 C113 128.1(4) . . ?
N17 C115 C114 124.8(4) . . ?
N17 C115 C116 111.5(5) . . ?
N17 C115 C1X 114.1(13) . . ?
C114 C115 C116 123.7(5) . . ?
C114 C115 C1X 121.0(13) . . ?
C124 C123 N16 119.8(4) . . ?
C124 C123 C128 120.6(4) . . ?
C128 C123 N16 119.6(4) . . ?
C123 C124 H5BA 120.5 . . ?
C123 C124 C125 119.0(5) . . ?
C125 C124 H5BA 120.5 . . ?
C124 C125 H6BA 119.8 . . ?
C126 C125 C124 120.4(5) . . ?
C126 C125 H6BA 119.8 . . ?
C125 C126 H7BA 119.9 . . ?
C127 C126 C125 120.3(5) . . ?
C127 C126 H7BA 119.9 . . ?
C126 C127 H8BA 120.1 . . ?
C126 C127 C128 119.8(6) . . ?
C128 C127 H8BA 120.1 . . ?
C123 C128 C127 119.9(5) . . ?
C123 C128 H9BA 120.0 . . ?
C127 C128 H9BA 120.0 . . ?
C117 C116 C115 121.3(9) . . ?
C117 C116 C121 119.0(10) . . ?
C121 C116 C115 119.6(9) . . ?
C116 C117 H0CA 120.0 . . ?
C118 C117 C116 119.9(8) . . ?
C118 C117 H0CA 120.0 . . ?
C117 C118 H1CA 119.3 . . ?
C119 C118 C117 121.3(8) . . ?
C119 C118 H1CA 119.3 . . ?
C118 C119 C122 127(4) . . ?
C120 C119 C118 118.7(10) . . ?
C120 C119 C122 114(4) . . ?
C119 C120 H2CA 119.5 . . ?
C119 C120 C121 120.9(9) . . ?
C121 C120 H2CA 119.5 . . ?
C116 C121 C120 120.1(9) . . ?
C116 C121 H3CA 120.0 . . ?
C120 C121 H3CA 120.0 . . ?
H4CA C7X H5CA 109.5 . . ?
H4CA C7X H6CA 109.5 . . ?
H5CA C7X H6CA 109.5 . . ?
C4X C7X H4CA 109.5 . . ?
C4X C7X H5CA 109.5 . . ?
C4X C7X H6CA 109.5 . . ?
C2X C1X C115 125.6(17) . . ?
C6X C1X C115 119.2(14) . . ?
C6X C1X C2X 115(3) . . ?
C1X C2X H7CA 119.3 . . ?
C3X C2X C1X 121(2) . . ?
C3X C2X H7CA 119.3 . . ?
C2X C3X H8CA 118.6 . . ?
C2X C3X C4X 122.9(18) . . ?
C4X C3X H8CA 118.6 . . ?
C3X C4X C7X 120.6(16) . . ?
C3X C4X C5X 117(2) . . ?
C5X C4X C7X 122.9(16) . . ?
C4X C5X H9CA 120.1 . . ?
C4X C5X C6X 119.8(19) . . ?
C6X C5X H9CA 120.1 . . ?
C1X C6X C5X 125(2) . . ?
C1X C6X H0DA 117.7 . . ?
C5X C6X H0DA 117.7 . . ?
C119 C122 H1DA 109.5 . . ?
C119 C122 H2DA 109.5 . . ?
C119 C122 H3DA 109.5 . . ?
H1DA C122 H2DA 109.5 . . ?
H1DA C122 H3DA 109.5 . . ?
H2DA C122 H3DA 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.500 1172.5 184.3 ?

_olex2_submission_special_instructions 'No special instructions were received'
