# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_40703fu
_database_code_depnum_ccdc_archive 'CCDC 1433486'
_audit_update_record             
;
2015-10-27 deposited with the CCDC.
2016-03-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'Quadruply Phenylene-fused Porphyrin Tape'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C79.27 H80.86 N5.59 Zn'
_chemical_formula_weight         1177.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0013(12)
_cell_length_b                   14.5831(10)
_cell_length_c                   24.366(4)
_cell_angle_alpha                75.428(16)
_cell_angle_beta                 87.017(19)
_cell_angle_gamma                71.26(2)
_cell_volume                     3255.5(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            gray
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1251
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9010
_exptl_absorpt_correction_T_max  0.9912
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.8140
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            40417
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         6.53
_diffrn_reflns_theta_max         65.00
_reflns_number_total             10793
_reflns_number_gt                9136
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0850P)²+3.1875P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10793
_refine_ls_number_parameters     910
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1531
_refine_ls_wR_factor_gt          0.1409
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4764(2) 0.38739(18) 0.55267(10) 0.0193(5) Uani 1 1 d . . .
C2 C 0.5547(2) 0.30634(18) 0.52801(10) 0.0203(5) Uani 1 1 d . . .
C3 C 0.5430(3) 0.22016(19) 0.56269(10) 0.0227(5) Uani 1 1 d . . .
H1 H 0.5829 0.1548 0.5571 0.027 Uiso 1 1 calc R . .
C4 C 0.4590(3) 0.24691(18) 0.60918(10) 0.0211(5) Uani 1 1 d . . .
C5 C 0.4218(3) 0.18581(19) 0.65743(10) 0.0231(5) Uani 1 1 d . . .
C6 C 0.3471(3) 0.22034(19) 0.70267(10) 0.0233(5) Uani 1 1 d . . .
C7 C 0.3342(3) 0.14176(19) 0.74893(10) 0.0221(5) Uani 1 1 d . . .
C8 C 0.2713(3) 0.18855(19) 0.79050(10) 0.0233(5) Uani 1 1 d . . .
H2 H 0.2499 0.1573 0.8275 0.028 Uiso 1 1 calc R . .
C9 C 0.2438(3) 0.29548(18) 0.76670(10) 0.0209(5) Uani 1 1 d . . .
C10 C 0.1832(2) 0.37440(19) 0.79316(10) 0.0219(5) Uani 1 1 d . . .
C11 C 0.1594(2) 0.47588(19) 0.76513(10) 0.0209(5) Uani 1 1 d . . .
C12 C 0.0865(3) 0.56319(19) 0.78656(10) 0.0222(5) Uani 1 1 d . . .
H3 H 0.0467 0.5630 0.8228 0.027 Uiso 1 1 calc R . .
C13 C 0.0863(2) 0.64545(19) 0.74446(10) 0.0213(5) Uani 1 1 d . . .
C14 C 0.1606(3) 0.60644(18) 0.69946(10) 0.0220(5) Uani 1 1 d . . .
C15 C 0.1785(3) 0.68084(18) 0.65311(10) 0.0224(5) Uani 1 1 d . . .
C16 C 0.2553(3) 0.66074(18) 0.60506(10) 0.0212(5) Uani 1 1 d . . .
C17 C 0.2908(3) 0.72786(19) 0.55737(10) 0.0222(5) Uani 1 1 d . . .
H4 H 0.2621 0.7986 0.5502 0.027 Uiso 1 1 calc R . .
C18 C 0.3738(2) 0.67093(18) 0.52412(10) 0.0202(5) Uani 1 1 d . . .
C19 C 0.3875(2) 0.56824(18) 0.55094(10) 0.0192(5) Uani 1 1 d . . .
C20 C 0.4650(2) 0.48804(18) 0.52737(10) 0.0201(5) Uani 1 1 d . . .
C21 C 0.4502(3) 0.07553(19) 0.67517(10) 0.0228(5) Uani 1 1 d . . .
C22 C 0.3958(3) 0.04749(19) 0.73046(10) 0.0221(5) Uani 1 1 d . . .
C23 C 0.4015(3) -0.05183(19) 0.75359(10) 0.0229(5) Uani 1 1 d . . .
C24 C 0.4599(3) -0.11983(19) 0.72012(11) 0.0244(5) Uani 1 1 d . . .
H5 H 0.4613 -0.1870 0.7346 0.029 Uiso 1 1 calc R . .
C25 C 0.5161(3) -0.09456(19) 0.66697(10) 0.0234(5) Uani 1 1 d . . .
C26 C 0.5103(3) 0.00478(19) 0.64509(10) 0.0235(5) Uani 1 1 d . . .
H6 H 0.5482 0.0239 0.6090 0.028 Uiso 1 1 calc R . .
C27 C 0.3426(3) -0.08515(19) 0.81230(10) 0.0250(6) Uani 1 1 d . . .
C28 C 0.1836(3) -0.0293(2) 0.81153(11) 0.0274(6) Uani 1 1 d . . .
H7 H 0.1677 0.0429 0.8014 0.041 Uiso 1 1 calc R . .
H8 H 0.1466 -0.0489 0.8492 0.041 Uiso 1 1 calc R . .
H9 H 0.1350 -0.0463 0.7835 0.041 Uiso 1 1 calc R . .
C29 C 0.4208(3) -0.0637(2) 0.85806(10) 0.0287(6) Uani 1 1 d . . .
H10 H 0.5220 -0.0999 0.8580 0.043 Uiso 1 1 calc R . .
H11 H 0.3839 -0.0858 0.8954 0.043 Uiso 1 1 calc R . .
H12 H 0.4062 0.0082 0.8499 0.043 Uiso 1 1 calc R . .
C30 C 0.3634(3) -0.1975(2) 0.82855(11) 0.0299(6) Uani 1 1 d . . .
H13 H 0.4644 -0.2349 0.8293 0.045 Uiso 1 1 calc R . .
H14 H 0.3136 -0.2138 0.8006 0.045 Uiso 1 1 calc R . .
H15 H 0.3255 -0.2159 0.8662 0.045 Uiso 1 1 calc R . .
C31 C 0.5815(3) -0.17113(19) 0.63190(10) 0.0258(6) Uani 1 1 d . . .
C32 C 0.7417(3) -0.1882(2) 0.62901(13) 0.0380(7) Uani 1 1 d . . .
H16 H 0.7583 -0.1243 0.6126 0.057 Uiso 1 1 calc R . .
H17 H 0.7841 -0.2346 0.6053 0.057 Uiso 1 1 calc R . .
H18 H 0.7847 -0.2164 0.6673 0.057 Uiso 1 1 calc R . .
C33 C 0.5176(3) -0.1299(2) 0.57124(11) 0.0345(7) Uani 1 1 d . . .
H19 H 0.5328 -0.0657 0.5544 0.052 Uiso 1 1 calc R . .
H20 H 0.4160 -0.1203 0.5722 0.052 Uiso 1 1 calc R . .
H21 H 0.5631 -0.1773 0.5484 0.052 Uiso 1 1 calc R . .
C34 C 0.5574(3) -0.2713(2) 0.65750(12) 0.0369(7) Uani 1 1 d . . .
H22 H 0.6007 -0.3176 0.6338 0.055 Uiso 1 1 calc R . .
H23 H 0.4557 -0.2613 0.6593 0.055 Uiso 1 1 calc R . .
H24 H 0.6002 -0.2992 0.6958 0.055 Uiso 1 1 calc R . .
C35 C 0.1503(3) 0.35031(18) 0.85471(10) 0.0212(5) Uani 1 1 d . . .
C36 C 0.2185(3) 0.38032(18) 0.89203(10) 0.0225(5) Uani 1 1 d . . .
H25 H 0.2823 0.4161 0.8775 0.027 Uiso 1 1 calc R . .
C37 C 0.1957(3) 0.35927(19) 0.95008(10) 0.0234(5) Uani 1 1 d . A .
C38 C 0.1006(3) 0.30629(19) 0.96970(10) 0.0244(5) Uani 1 1 d . . .
H26 H 0.0831 0.2912 1.0091 0.029 Uiso 1 1 calc R . .
C39 C 0.0306(3) 0.27481(19) 0.93351(10) 0.0235(5) Uani 1 1 d . . .
C40 C 0.0569(3) 0.29785(19) 0.87560(10) 0.0229(5) Uani 1 1 d . . .
H27 H 0.0103 0.2774 0.8502 0.027 Uiso 1 1 calc R . .
C41 C 0.2758(3) 0.3898(2) 0.99071(11) 0.0307(6) Uani 1 1 d . . .
C45 C -0.0736(3) 0.2168(2) 0.95415(11) 0.0311(6) Uani 1 1 d . . .
C46 C -0.0233(4) 0.1174(2) 0.93603(13) 0.0406(7) Uani 1 1 d . . .
H28 H -0.0897 0.0801 0.9490 0.061 Uiso 1 1 calc R . .
H29 H 0.0707 0.0777 0.9529 0.061 Uiso 1 1 calc R . .
H30 H -0.0191 0.1314 0.8946 0.061 Uiso 1 1 calc R . .
C47 C -0.2205(3) 0.2798(3) 0.92723(13) 0.0420(8) Uani 1 1 d . . .
H31 H -0.2877 0.2432 0.9402 0.063 Uiso 1 1 calc R . .
H32 H -0.2156 0.2933 0.8858 0.063 Uiso 1 1 calc R . .
H33 H -0.2518 0.3432 0.9385 0.063 Uiso 1 1 calc R . .
C48 C -0.0870(3) 0.1930(3) 1.01844(12) 0.0401(7) Uani 1 1 d . . .
H34 H -0.1547 0.1562 1.0293 0.060 Uiso 1 1 calc R . .
H35 H -0.1202 0.2554 1.0307 0.060 Uiso 1 1 calc R . .
H36 H 0.0054 0.1521 1.0366 0.060 Uiso 1 1 calc R . .
C49 C 0.0460(3) 0.75606(19) 0.72432(10) 0.0221(5) Uani 1 1 d . . .
C50 C 0.1044(3) 0.77647(19) 0.66894(10) 0.0225(5) Uani 1 1 d . . .
C51 C 0.0832(3) 0.87338(19) 0.63814(10) 0.0257(6) Uani 1 1 d . . .
H37 H 0.1240 0.8859 0.6021 0.031 Uiso 1 1 calc R . .
C52 C 0.0015(3) 0.95390(19) 0.65974(11) 0.0263(6) Uani 1 1 d . . .
C53 C -0.0568(3) 0.93240(19) 0.71252(10) 0.0258(6) Uani 1 1 d . . .
H38 H -0.1143 0.9867 0.7268 0.031 Uiso 1 1 calc R . .
C54 C -0.0356(3) 0.83472(19) 0.74606(10) 0.0235(5) Uani 1 1 d . . .
C55 C -0.0197(3) 1.06126(19) 0.62472(11) 0.0298(6) Uani 1 1 d . . .
C56 C -0.0712(4) 1.0730(2) 0.56413(12) 0.0415(7) Uani 1 1 d . . .
H39 H -0.1621 1.0604 0.5656 0.062 Uiso 1 1 calc R . .
H40 H -0.0017 1.0249 0.5467 0.062 Uiso 1 1 calc R . .
H41 H -0.0827 1.1411 0.5415 0.062 Uiso 1 1 calc R . .
C57 C 0.1201(4) 1.0809(2) 0.62272(15) 0.0476(8) Uani 1 1 d . . .
H42 H 0.1906 1.0318 0.6063 0.071 Uiso 1 1 calc R . .
H43 H 0.1512 1.0753 0.6613 0.071 Uiso 1 1 calc R . .
H44 H 0.1091 1.1483 0.5993 0.071 Uiso 1 1 calc R . .
C58 C -0.1306(4) 1.1379(2) 0.64997(13) 0.0452(8) Uani 1 1 d . . .
H45 H -0.2211 1.1250 0.6510 0.068 Uiso 1 1 calc R . .
H46 H -0.1415 1.2053 0.6265 0.068 Uiso 1 1 calc R . .
H47 H -0.1002 1.1326 0.6886 0.068 Uiso 1 1 calc R . .
C59 C -0.1057(3) 0.8170(2) 0.80397(10) 0.0256(6) Uani 1 1 d . . .
C60 C 0.0085(3) 0.7577(2) 0.85072(10) 0.0269(6) Uani 1 1 d . . .
H48 H 0.0641 0.6945 0.8420 0.040 Uiso 1 1 calc R . .
H49 H -0.0363 0.7438 0.8873 0.040 Uiso 1 1 calc R . .
H50 H 0.0707 0.7968 0.8527 0.040 Uiso 1 1 calc R . .
C61 C -0.2094(3) 0.7595(2) 0.80158(11) 0.0277(6) Uani 1 1 d . . .
H51 H -0.2814 0.7986 0.7716 0.042 Uiso 1 1 calc R . .
H52 H -0.2550 0.7483 0.8381 0.042 Uiso 1 1 calc R . .
H53 H -0.1577 0.6950 0.7935 0.042 Uiso 1 1 calc R . .
C62 C -0.1899(3) 0.9147(2) 0.81949(12) 0.0328(6) Uani 1 1 d . . .
H54 H -0.2641 0.9543 0.7904 0.049 Uiso 1 1 calc R . .
H55 H -0.1264 0.9528 0.8218 0.049 Uiso 1 1 calc R . .
H56 H -0.2331 0.8995 0.8563 0.049 Uiso 1 1 calc R . .
C75 C 0.5806(9) 0.1154(7) 0.8935(5) 0.082(3) Uani 0.50 1 d P . .
H93 H 0.6808 0.0860 0.8866 0.124 Uiso 0.50 1 calc PR . .
H94 H 0.5621 0.1847 0.8955 0.124 Uiso 0.50 1 calc PR . .
H95 H 0.5230 0.1142 0.8625 0.124 Uiso 0.50 1 calc PR . .
C76 C 0.5425(5) 0.0549(4) 0.9498(2) 0.0746(13) Uani 1 1 d . . .
C77 C 0.4047(5) 0.0846(4) 0.9675(3) 0.0810(15) Uani 1 1 d . . .
H96 H 0.3378 0.1428 0.9452 0.097 Uiso 1 1 calc R . .
C78 C 0.3630(5) 0.0314(4) 1.0166(3) 0.0825(16) Uani 1 1 d . . .
H97 H 0.2680 0.0540 1.0278 0.099 Uiso 1 1 calc R . .
N1 N 0.4191(2) 0.34997(15) 0.60185(8) 0.0219(4) Uani 1 1 d . . .
N2 N 0.2922(2) 0.31133(16) 0.71220(8) 0.0238(5) Uani 1 1 d . . .
N3 N 0.2015(2) 0.50652(15) 0.71091(8) 0.0237(5) Uani 1 1 d . . .
N4 N 0.3150(2) 0.56314(15) 0.59990(8) 0.0217(4) Uani 1 1 d . . .
N5 N 0.0837(2) 0.4517(2) 0.60669(10) 0.0347(6) Uani 1 1 d . . .
C42 C 0.3617(7) 0.4532(5) 0.9629(2) 0.0505(15) Uani 0.59 1 d P A 1
H57 H 0.4091 0.4687 0.9919 0.076 Uiso 0.59 1 calc PR A 1
H58 H 0.3003 0.5154 0.9386 0.076 Uiso 0.59 1 calc PR A 1
H59 H 0.4326 0.4174 0.9398 0.076 Uiso 0.59 1 calc PR A 1
C43 C 0.1686(6) 0.4446(5) 1.0305(2) 0.0430(13) Uani 0.59 1 d P A 1
H60 H 0.1119 0.4026 1.0491 0.064 Uiso 0.59 1 calc PR A 1
H61 H 0.1062 0.5083 1.0079 0.064 Uiso 0.59 1 calc PR A 1
H62 H 0.2206 0.4573 1.0592 0.064 Uiso 0.59 1 calc PR A 1
C44 C 0.3729(6) 0.2907(4) 1.0307(2) 0.0461(14) Uani 0.59 1 d P A 1
H63 H 0.3154 0.2491 1.0490 0.069 Uiso 0.59 1 calc PR A 1
H64 H 0.4189 0.3072 1.0598 0.069 Uiso 0.59 1 calc PR A 1
H65 H 0.4449 0.2542 1.0083 0.069 Uiso 0.59 1 calc PR A 1
C142 C 0.2489(8) 0.5058(5) 0.9692(3) 0.0342(15) Uani 0.41 1 d P A 2
H66 H 0.2719 0.5220 0.9290 0.051 Uiso 0.41 1 calc PR A 2
H67 H 0.3088 0.5257 0.9914 0.051 Uiso 0.41 1 calc PR A 2
H68 H 0.1494 0.5418 0.9737 0.051 Uiso 0.41 1 calc PR A 2
C143 C 0.4377(7) 0.3402(6) 0.9844(3) 0.0353(16) Uani 0.41 1 d P A 2
H69 H 0.4614 0.3574 0.9444 0.053 Uiso 0.41 1 calc PR A 2
H70 H 0.4623 0.2675 0.9981 0.053 Uiso 0.41 1 calc PR A 2
H71 H 0.4910 0.3648 1.0068 0.053 Uiso 0.41 1 calc PR A 2
C144 C 0.2419(9) 0.3636(7) 1.0507(3) 0.0406(18) Uani 0.41 1 d P A 2
H72 H 0.2983 0.3859 1.0731 0.061 Uiso 0.41 1 calc PR A 2
H73 H 0.2634 0.2910 1.0638 0.061 Uiso 0.41 1 calc PR A 2
H74 H 0.1412 0.3965 1.0552 0.061 Uiso 0.41 1 calc PR A 2
C63 C 0.0635(8) 0.3812(6) 0.5905(3) 0.0422(17) Uani 0.704(7) 1 d P B 1
H75 H 0.1307 0.3163 0.6019 0.051 Uiso 0.704(7) 1 calc PR B 1
C64 C -0.055(2) 0.3947(13) 0.5561(8) 0.061(5) Uani 0.704(7) 1 d P B 1
H76 H -0.0623 0.3413 0.5420 0.073 Uiso 0.704(7) 1 calc PR B 1
C65 C -0.1564(6) 0.4839(6) 0.5437(3) 0.0554(16) Uani 0.704(7) 1 d P B 1
H77 H -0.2405 0.4931 0.5237 0.067 Uiso 0.704(7) 1 calc PR B 1
C66 C -0.1363(5) 0.5620(4) 0.5607(3) 0.0605(19) Uani 0.704(7) 1 d P B 1
H78 H -0.2047 0.6266 0.5511 0.073 Uiso 0.704(7) 1 calc PR B 1
C67 C -0.0154(5) 0.5448(4) 0.5918(2) 0.0462(15) Uani 0.704(7) 1 d P B 1
H79 H -0.0005 0.5986 0.6031 0.055 Uiso 0.704(7) 1 calc PR B 1
C163 C -0.0397(11) 0.4766(12) 0.6277(6) 0.057(4) Uani 0.296(7) 1 d P B 2
H80 H -0.0465 0.5024 0.6602 0.069 Uiso 0.296(7) 1 calc PR B 2
C164 C -0.1612(18) 0.4257(17) 0.5684(7) 0.067(5) Uani 0.296(7) 1 d P B 2
H81 H -0.2453 0.4268 0.5516 0.080 Uiso 0.296(7) 1 calc PR B 2
C165 C -0.1624(14) 0.4705(14) 0.6087(7) 0.077(5) Uani 0.296(7) 1 d P B 2
H82 H -0.2493 0.4991 0.6251 0.092 Uiso 0.296(7) 1 calc PR B 2
C166 C 0.088(2) 0.3907(14) 0.5671(6) 0.037(4) Uani 0.296(7) 1 d P B 2
H83 H 0.1742 0.3595 0.5513 0.045 Uiso 0.296(7) 1 calc PR B 2
C167 C -0.037(5) 0.380(4) 0.553(2) 0.080(14) Uani 0.296(7) 1 d P B 2
H84 H -0.0308 0.3344 0.5304 0.096 Uiso 0.296(7) 1 calc PR B 2
C68 C 0.6663(6) 0.4682(4) 0.7327(3) 0.0529(17) Uani 0.594(5) 1 d P C 1
C69 C 0.7643(5) 0.4724(4) 0.7703(3) 0.0406(15) Uani 0.594(5) 1 d P C 1
H85 H 0.8612 0.4501 0.7615 0.049 Uiso 0.594(5) 1 calc PR C 1
C70 C 0.7342(7) 0.5042(5) 0.8166(3) 0.062(2) Uani 0.594(5) 1 d P C 1
H86 H 0.8063 0.5034 0.8408 0.074 Uiso 0.594(5) 1 calc PR C 1
C71 C 0.5920(7) 0.5393(4) 0.8289(3) 0.0541(17) Uani 0.594(5) 1 d P C 1
H87 H 0.5665 0.5636 0.8619 0.065 Uiso 0.594(5) 1 calc PR C 1
C72 C 0.4921(6) 0.5396(5) 0.7955(3) 0.0390(15) Uani 0.594(5) 1 d P C 1
H88 H 0.3957 0.5635 0.8047 0.047 Uiso 0.594(5) 1 calc PR C 1
C73 C 0.5295(6) 0.5038(5) 0.7456(3) 0.0509(16) Uani 0.594(5) 1 d P C 1
H89 H 0.4574 0.5050 0.7212 0.061 Uiso 0.594(5) 1 calc PR C 1
C74 C 0.7078(11) 0.4283(7) 0.6805(3) 0.100(3) Uani 0.594(5) 1 d P C 1
H90 H 0.8110 0.4059 0.6783 0.150 Uiso 0.594(5) 1 calc PR C 1
H91 H 0.6665 0.4812 0.6466 0.150 Uiso 0.594(5) 1 calc PR C 1
H92 H 0.6729 0.3719 0.6829 0.150 Uiso 0.594(5) 1 calc PR C 1
C168 C 0.5268(14) 0.4998(12) 0.7967(6) 0.142(7) Uani 0.406(5) 1 d PGU C 2
C169 C 0.5407(13) 0.4180(12) 0.7748(6) 0.133(5) Uani 0.406(5) 1 d PGU C 2
C170 C 0.6692(17) 0.3700(10) 0.7540(5) 0.170(6) Uani 0.406(5) 1 d PGU C 2
C171 C 0.7839(11) 0.4037(12) 0.7551(5) 0.282(6) Uani 1 1 d GU C 2
C172 C 0.7701(16) 0.4855(14) 0.7770(7) 0.221(10) Uani 0.406(5) 1 d PGU C 2
C173 C 0.642(2) 0.5335(11) 0.7978(8) 0.183(8) Uani 0.406(5) 1 d PGU C 2
C174 C 0.661(2) 0.2822(19) 0.7400(8) 0.144(7) Uani 0.406(5) 1 d PU C 2
C79 C 0.7595(7) 0.2049(5) 0.7876(3) 0.0576(18) Uani 0.594(5) 1 d P C 1
C80 C 0.6046(11) 0.2310(9) 0.7856(8) 0.160(7) Uani 0.594(5) 1 d P C 1
N6 N 0.8743(6) 0.1886(4) 0.7912(2) 0.0604(16) Uani 0.594(5) 1 d P C 1
Zn1 Zn 0.27713(3) 0.43580(2) 0.647949(13) 0.02226(13) Uani 1 1 d . B .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.364(3) . ?
C1 C20 1.411(4) . ?
C1 C2 1.444(3) . ?
C2 C3 1.363(4) . ?
C2 C18 1.442(3) 2_666 ?
C3 C4 1.433(3) . ?
C3 H1 0.9500 . ?
C4 N1 1.392(3) . ?
C4 C5 1.398(3) . ?
C5 C6 1.407(3) . ?
C5 C21 1.491(4) . ?
C6 N2 1.338(3) . ?
C6 C7 1.425(3) . ?
C7 C8 1.376(4) . ?
C7 C22 1.487(4) . ?
C8 C9 1.459(3) . ?
C8 H2 0.9500 . ?
C9 N2 1.379(3) . ?
C9 C10 1.411(3) . ?
C10 C11 1.412(4) . ?
C10 C35 1.496(3) . ?
C11 N3 1.374(3) . ?
C11 C12 1.457(3) . ?
C12 C13 1.368(4) . ?
C12 H3 0.9500 . ?
C13 C14 1.427(3) . ?
C13 C49 1.487(4) . ?
C14 N3 1.339(3) . ?
C14 C15 1.404(3) . ?
C15 C16 1.408(3) . ?
C15 C50 1.490(3) . ?
C16 N4 1.391(3) . ?
C16 C17 1.429(3) . ?
C17 C18 1.364(3) . ?
C17 H4 0.9500 . ?
C18 C19 1.440(3) . ?
C18 C2 1.442(3) 2_666 ?
C19 N4 1.361(3) . ?
C19 C20 1.417(3) . ?
C20 C20 1.489(4) 2_666 ?
C21 C26 1.378(4) . ?
C21 C22 1.438(3) . ?
C22 C23 1.399(4) . ?
C23 C24 1.405(4) . ?
C23 C27 1.541(3) . ?
C24 C25 1.395(3) . ?
C24 H5 0.9500 . ?
C25 C26 1.395(4) . ?
C25 C31 1.535(3) . ?
C26 H6 0.9500 . ?
C27 C30 1.533(4) . ?
C27 C28 1.534(4) . ?
C27 C29 1.542(4) . ?
C28 H7 0.9800 . ?
C28 H8 0.9800 . ?
C28 H9 0.9800 . ?
C29 H10 0.9800 . ?
C29 H11 0.9800 . ?
C29 H12 0.9800 . ?
C30 H13 0.9800 . ?
C30 H14 0.9800 . ?
C30 H15 0.9800 . ?
C31 C34 1.527(4) . ?
C31 C33 1.536(4) . ?
C31 C32 1.542(4) . ?
C32 H16 0.9800 . ?
C32 H17 0.9800 . ?
C32 H18 0.9800 . ?
C33 H19 0.9800 . ?
C33 H20 0.9800 . ?
C33 H21 0.9800 . ?
C34 H22 0.9800 . ?
C34 H23 0.9800 . ?
C34 H24 0.9800 . ?
C35 C40 1.390(4) . ?
C35 C36 1.393(4) . ?
C36 C37 1.393(3) . ?
C36 H25 0.9500 . ?
C37 C38 1.403(4) . ?
C37 C41 1.534(4) . ?
C38 C39 1.398(4) . ?
C38 H26 0.9500 . ?
C39 C40 1.398(3) . ?
C39 C45 1.534(4) . ?
C40 H27 0.9500 . ?
C41 C144 1.464(7) . ?
C41 C42 1.479(6) . ?
C41 C43 1.567(6) . ?
C41 C143 1.565(7) . ?
C41 C44 1.571(6) . ?
C41 C142 1.577(8) . ?
C45 C48 1.525(4) . ?
C45 C47 1.537(4) . ?
C45 C46 1.542(4) . ?
C46 H28 0.9800 . ?
C46 H29 0.9800 . ?
C46 H30 0.9800 . ?
C47 H31 0.9800 . ?
C47 H32 0.9800 . ?
C47 H33 0.9800 . ?
C48 H34 0.9800 . ?
C48 H35 0.9800 . ?
C48 H36 0.9800 . ?
C49 C54 1.386(4) . ?
C49 C50 1.441(3) . ?
C50 C51 1.377(4) . ?
C51 C52 1.405(4) . ?
C51 H37 0.9500 . ?
C52 C53 1.389(4) . ?
C52 C55 1.535(4) . ?
C53 C54 1.407(4) . ?
C53 H38 0.9500 . ?
C54 C59 1.543(3) . ?
C55 C57 1.511(4) . ?
C55 C58 1.529(4) . ?
C55 C56 1.539(4) . ?
C56 H39 0.9800 . ?
C56 H40 0.9800 . ?
C56 H41 0.9800 . ?
C57 H42 0.9800 . ?
C57 H43 0.9800 . ?
C57 H44 0.9800 . ?
C58 H45 0.9800 . ?
C58 H46 0.9800 . ?
C58 H47 0.9800 . ?
C59 C62 1.533(4) . ?
C59 C60 1.535(4) . ?
C59 C61 1.540(4) . ?
C60 H48 0.9800 . ?
C60 H49 0.9800 . ?
C60 H50 0.9800 . ?
C61 H51 0.9800 . ?
C61 H52 0.9800 . ?
C61 H53 0.9800 . ?
C62 H54 0.9800 . ?
C62 H55 0.9800 . ?
C62 H56 0.9800 . ?
C75 C76 1.535(12) . ?
C75 H93 0.9800 . ?
C75 H94 0.9800 . ?
C75 H95 0.9800 . ?
C76 C77 1.385(6) . ?
C76 C78 1.395(7) 2_657 ?
C77 C78 1.378(7) . ?
C77 H96 0.9500 . ?
C78 C76 1.395(7) 2_657 ?
C78 H97 0.9500 . ?
N1 Zn1 2.060(2) . ?
N2 Zn1 2.046(2) . ?
N3 Zn1 2.040(2) . ?
N4 Zn1 2.067(2) . ?
N5 C63 1.264(8) . ?
N5 C163 1.287(11) . ?
N5 C67 1.372(5) . ?
N5 C166 1.459(19) . ?
N5 Zn1 2.145(2) . ?
C42 H57 0.9800 . ?
C42 H58 0.9800 . ?
C42 H59 0.9800 . ?
C43 H60 0.9800 . ?
C43 H61 0.9800 . ?
C43 H62 0.9800 . ?
C44 H63 0.9800 . ?
C44 H64 0.9800 . ?
C44 H65 0.9800 . ?
C142 H66 0.9800 . ?
C142 H67 0.9800 . ?
C142 H68 0.9800 . ?
C143 H69 0.9800 . ?
C143 H70 0.9800 . ?
C143 H71 0.9800 . ?
C144 H72 0.9800 . ?
C144 H73 0.9800 . ?
C144 H74 0.9800 . ?
C63 C64 1.42(2) . ?
C63 H75 0.9500 . ?
C64 C65 1.34(2) . ?
C64 H76 0.9500 . ?
C65 C66 1.378(8) . ?
C65 H77 0.9500 . ?
C66 C67 1.380(7) . ?
C66 H78 0.9500 . ?
C67 H79 0.9500 . ?
C163 C165 1.371(18) . ?
C163 H80 0.9500 . ?
C164 C167 1.30(6) . ?
C164 C165 1.31(2) . ?
C164 H81 0.9500 . ?
C165 H82 0.9500 . ?
C166 C167 1.37(6) . ?
C166 H83 0.9500 . ?
C167 H84 0.9500 . ?
C68 C73 1.349(9) . ?
C68 C69 1.403(9) . ?
C68 C74 1.513(10) . ?
C69 C70 1.311(10) . ?
C69 H85 0.9500 . ?
C70 C71 1.392(10) . ?
C70 H86 0.9500 . ?
C71 C72 1.319(9) . ?
C71 H87 0.9500 . ?
C72 C73 1.428(10) . ?
C72 H88 0.9500 . ?
C73 H89 0.9500 . ?
C74 H90 0.9800 . ?
C74 H91 0.9800 . ?
C74 H92 0.9800 . ?
C168 C169 1.3900 . ?
C168 C173 1.3900 . ?
C169 C170 1.3900 . ?
C170 C171 1.3900 . ?
C170 C174 1.43(3) . ?
C171 C172 1.3900 . ?
C172 C173 1.3900 . ?
C79 N6 1.099(8) . ?
C79 C80 1.472(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C20 128.0(2) . . ?
N1 C1 C2 109.3(2) . . ?
C20 C1 C2 122.7(2) . . ?
C3 C2 C18 133.9(2) . 2_666 ?
C3 C2 C1 107.5(2) . . ?
C18 C2 C1 118.6(2) 2_666 . ?
C2 C3 C4 107.0(2) . . ?
C2 C3 H1 126.5 . . ?
C4 C3 H1 126.5 . . ?
N1 C4 C5 121.0(2) . . ?
N1 C4 C3 109.3(2) . . ?
C5 C4 C3 129.7(2) . . ?
C4 C5 C6 124.5(2) . . ?
C4 C5 C21 131.5(2) . . ?
C6 C5 C21 103.9(2) . . ?
N2 C6 C5 133.0(2) . . ?
N2 C6 C7 113.7(2) . . ?
C5 C6 C7 113.2(2) . . ?
C8 C7 C6 104.8(2) . . ?
C8 C7 C22 148.7(2) . . ?
C6 C7 C22 106.4(2) . . ?
C7 C8 C9 106.7(2) . . ?
C7 C8 H2 126.7 . . ?
C9 C8 H2 126.7 . . ?
N2 C9 C10 122.2(2) . . ?
N2 C9 C8 109.4(2) . . ?
C10 C9 C8 128.3(2) . . ?
C9 C10 C11 123.0(2) . . ?
C9 C10 C35 119.1(2) . . ?
C11 C10 C35 117.7(2) . . ?
N3 C11 C10 123.2(2) . . ?
N3 C11 C12 109.3(2) . . ?
C10 C11 C12 127.5(2) . . ?
C13 C12 C11 106.9(2) . . ?
C13 C12 H3 126.5 . . ?
C11 C12 H3 126.5 . . ?
C12 C13 C14 105.0(2) . . ?
C12 C13 C49 148.8(2) . . ?
C14 C13 C49 106.2(2) . . ?
N3 C14 C15 133.5(2) . . ?
N3 C14 C13 113.2(2) . . ?
C15 C14 C13 113.2(2) . . ?
C14 C15 C16 123.8(2) . . ?
C14 C15 C50 104.5(2) . . ?
C16 C15 C50 131.7(2) . . ?
N4 C16 C15 120.8(2) . . ?
N4 C16 C17 109.5(2) . . ?
C15 C16 C17 129.7(2) . . ?
C18 C17 C16 106.9(2) . . ?
C18 C17 H4 126.5 . . ?
C16 C17 H4 126.5 . . ?
C17 C18 C19 107.2(2) . . ?
C17 C18 C2 133.6(2) . 2_666 ?
C19 C18 C2 119.1(2) . 2_666 ?
N4 C19 C20 127.6(2) . . ?
N4 C19 C18 109.7(2) . . ?
C20 C19 C18 122.7(2) . . ?
C1 C20 C19 123.2(2) . . ?
C1 C20 C20 118.7(3) . 2_666 ?
C19 C20 C20 118.1(3) . 2_666 ?
C26 C21 C22 120.4(2) . . ?
C26 C21 C5 129.1(2) . . ?
C22 C21 C5 110.4(2) . . ?
C23 C22 C21 120.0(2) . . ?
C23 C22 C7 134.1(2) . . ?
C21 C22 C7 105.8(2) . . ?
C22 C23 C24 116.9(2) . . ?
C22 C23 C27 121.9(2) . . ?
C24 C23 C27 121.2(2) . . ?
C25 C24 C23 123.9(2) . . ?
C25 C24 H5 118.0 . . ?
C23 C24 H5 118.0 . . ?
C24 C25 C26 118.0(2) . . ?
C24 C25 C31 122.6(2) . . ?
C26 C25 C31 119.4(2) . . ?
C21 C26 C25 120.8(2) . . ?
C21 C26 H6 119.6 . . ?
C25 C26 H6 119.6 . . ?
C30 C27 C28 108.0(2) . . ?
C30 C27 C23 111.9(2) . . ?
C28 C27 C23 109.4(2) . . ?
C30 C27 C29 107.2(2) . . ?
C28 C27 C29 110.6(2) . . ?
C23 C27 C29 109.7(2) . . ?
C27 C28 H7 109.5 . . ?
C27 C28 H8 109.5 . . ?
H7 C28 H8 109.5 . . ?
C27 C28 H9 109.5 . . ?
H7 C28 H9 109.5 . . ?
H8 C28 H9 109.5 . . ?
C27 C29 H10 109.5 . . ?
C27 C29 H11 109.5 . . ?
H10 C29 H11 109.5 . . ?
C27 C29 H12 109.5 . . ?
H10 C29 H12 109.5 . . ?
H11 C29 H12 109.5 . . ?
C27 C30 H13 109.5 . . ?
C27 C30 H14 109.5 . . ?
H13 C30 H14 109.5 . . ?
C27 C30 H15 109.5 . . ?
H13 C30 H15 109.5 . . ?
H14 C30 H15 109.5 . . ?
C34 C31 C25 112.3(2) . . ?
C34 C31 C33 108.8(2) . . ?
C25 C31 C33 109.7(2) . . ?
C34 C31 C32 108.9(2) . . ?
C25 C31 C32 108.7(2) . . ?
C33 C31 C32 108.4(2) . . ?
C31 C32 H16 109.5 . . ?
C31 C32 H17 109.5 . . ?
H16 C32 H17 109.5 . . ?
C31 C32 H18 109.5 . . ?
H16 C32 H18 109.5 . . ?
H17 C32 H18 109.5 . . ?
C31 C33 H19 109.5 . . ?
C31 C33 H20 109.5 . . ?
H19 C33 H20 109.5 . . ?
C31 C33 H21 109.5 . . ?
H19 C33 H21 109.5 . . ?
H20 C33 H21 109.5 . . ?
C31 C34 H22 109.5 . . ?
C31 C34 H23 109.5 . . ?
H22 C34 H23 109.5 . . ?
C31 C34 H24 109.5 . . ?
H22 C34 H24 109.5 . . ?
H23 C34 H24 109.5 . . ?
C40 C35 C36 119.5(2) . . ?
C40 C35 C10 122.3(2) . . ?
C36 C35 C10 118.2(2) . . ?
C35 C36 C37 121.8(2) . . ?
C35 C36 H25 119.1 . . ?
C37 C36 H25 119.1 . . ?
C36 C37 C38 117.2(2) . . ?
C36 C37 C41 121.0(2) . . ?
C38 C37 C41 121.8(2) . . ?
C39 C38 C37 122.6(2) . . ?
C39 C38 H26 118.7 . . ?
C37 C38 H26 118.7 . . ?
C38 C39 C40 118.1(2) . . ?
C38 C39 C45 123.3(2) . . ?
C40 C39 C45 118.6(2) . . ?
C35 C40 C39 120.9(2) . . ?
C35 C40 H27 119.6 . . ?
C39 C40 H27 119.6 . . ?
C144 C41 C42 128.8(4) . . ?
C144 C41 C37 115.6(4) . . ?
C42 C41 C37 115.0(3) . . ?
C144 C41 C43 45.1(4) . . ?
C42 C41 C43 109.3(4) . . ?
C37 C41 C43 109.5(3) . . ?
C144 C41 C143 108.9(5) . . ?
C42 C41 C143 60.7(4) . . ?
C37 C41 C143 108.2(3) . . ?
C43 C41 C143 141.3(4) . . ?
C144 C41 C44 61.0(4) . . ?
C42 C41 C44 109.8(4) . . ?
C37 C41 C44 107.1(3) . . ?
C43 C41 C44 105.7(3) . . ?
C143 C41 C44 54.0(4) . . ?
C144 C41 C142 110.6(5) . . ?
C42 C41 C142 44.9(4) . . ?
C37 C41 C142 107.9(3) . . ?
C43 C41 C142 71.0(4) . . ?
C143 C41 C142 105.2(4) . . ?
C44 C41 C142 143.8(4) . . ?
C48 C45 C39 112.8(2) . . ?
C48 C45 C47 107.9(2) . . ?
C39 C45 C47 109.0(2) . . ?
C48 C45 C46 108.3(2) . . ?
C39 C45 C46 109.1(2) . . ?
C47 C45 C46 109.6(3) . . ?
C45 C46 H28 109.5 . . ?
C45 C46 H29 109.5 . . ?
H28 C46 H29 109.5 . . ?
C45 C46 H30 109.5 . . ?
H28 C46 H30 109.5 . . ?
H29 C46 H30 109.5 . . ?
C45 C47 H31 109.5 . . ?
C45 C47 H32 109.5 . . ?
H31 C47 H32 109.5 . . ?
C45 C47 H33 109.5 . . ?
H31 C47 H33 109.5 . . ?
H32 C47 H33 109.5 . . ?
C45 C48 H34 109.5 . . ?
C45 C48 H35 109.5 . . ?
H34 C48 H35 109.5 . . ?
C45 C48 H36 109.5 . . ?
H34 C48 H36 109.5 . . ?
H35 C48 H36 109.5 . . ?
C54 C49 C50 119.7(2) . . ?
C54 C49 C13 134.0(2) . . ?
C50 C49 C13 106.3(2) . . ?
C51 C50 C49 120.6(2) . . ?
C51 C50 C15 129.5(2) . . ?
C49 C50 C15 109.8(2) . . ?
C50 C51 C52 120.4(2) . . ?
C50 C51 H37 119.8 . . ?
C52 C51 H37 119.8 . . ?
C53 C52 C51 118.0(2) . . ?
C53 C52 C55 122.7(2) . . ?
C51 C52 C55 119.4(2) . . ?
C52 C53 C54 123.7(2) . . ?
C52 C53 H38 118.2 . . ?
C54 C53 H38 118.2 . . ?
C49 C54 C53 117.7(2) . . ?
C49 C54 C59 121.8(2) . . ?
C53 C54 C59 120.5(2) . . ?
C57 C55 C58 109.8(3) . . ?
C57 C55 C52 108.5(2) . . ?
C58 C55 C52 111.8(2) . . ?
C57 C55 C56 109.7(3) . . ?
C58 C55 C56 107.6(2) . . ?
C52 C55 C56 109.4(2) . . ?
C55 C56 H39 109.5 . . ?
C55 C56 H40 109.5 . . ?
H39 C56 H40 109.5 . . ?
C55 C56 H41 109.5 . . ?
H39 C56 H41 109.5 . . ?
H40 C56 H41 109.5 . . ?
C55 C57 H42 109.5 . . ?
C55 C57 H43 109.5 . . ?
H42 C57 H43 109.5 . . ?
C55 C57 H44 109.5 . . ?
H42 C57 H44 109.5 . . ?
H43 C57 H44 109.5 . . ?
C55 C58 H45 109.5 . . ?
C55 C58 H46 109.5 . . ?
H45 C58 H46 109.5 . . ?
C55 C58 H47 109.5 . . ?
H45 C58 H47 109.5 . . ?
H46 C58 H47 109.5 . . ?
C62 C59 C60 107.5(2) . . ?
C62 C59 C61 107.5(2) . . ?
C60 C59 C61 110.8(2) . . ?
C62 C59 C54 112.6(2) . . ?
C60 C59 C54 109.5(2) . . ?
C61 C59 C54 108.9(2) . . ?
C59 C60 H48 109.5 . . ?
C59 C60 H49 109.5 . . ?
H48 C60 H49 109.5 . . ?
C59 C60 H50 109.5 . . ?
H48 C60 H50 109.5 . . ?
H49 C60 H50 109.5 . . ?
C59 C61 H51 109.5 . . ?
C59 C61 H52 109.5 . . ?
H51 C61 H52 109.5 . . ?
C59 C61 H53 109.5 . . ?
H51 C61 H53 109.5 . . ?
H52 C61 H53 109.5 . . ?
C59 C62 H54 109.5 . . ?
C59 C62 H55 109.5 . . ?
H54 C62 H55 109.5 . . ?
C59 C62 H56 109.5 . . ?
H54 C62 H56 109.5 . . ?
H55 C62 H56 109.5 . . ?
C76 C75 H93 109.5 . . ?
C76 C75 H94 109.5 . . ?
H93 C75 H94 109.5 . . ?
C76 C75 H95 109.5 . . ?
H93 C75 H95 109.5 . . ?
H94 C75 H95 109.5 . . ?
C77 C76 C78 117.5(5) . 2_657 ?
C77 C76 C75 118.6(6) . . ?
C78 C76 C75 123.9(6) 2_657 . ?
C78 C77 C76 121.3(5) . . ?
C78 C77 H96 119.4 . . ?
C76 C77 H96 119.4 . . ?
C77 C78 C76 121.2(5) . 2_657 ?
C77 C78 H97 119.4 . . ?
C76 C78 H97 119.4 2_657 . ?
C1 N1 C4 106.98(19) . . ?
C1 N1 Zn1 124.59(16) . . ?
C4 N1 Zn1 127.84(16) . . ?
C6 N2 C9 105.3(2) . . ?
C6 N2 Zn1 120.03(16) . . ?
C9 N2 Zn1 134.28(17) . . ?
C14 N3 C11 105.5(2) . . ?
C14 N3 Zn1 119.92(16) . . ?
C11 N3 Zn1 133.73(17) . . ?
C19 N4 C16 106.6(2) . . ?
C19 N4 Zn1 124.73(17) . . ?
C16 N4 Zn1 127.88(16) . . ?
C63 N5 C163 93.2(8) . . ?
C63 N5 C67 118.6(4) . . ?
C163 N5 C67 54.9(7) . . ?
C63 N5 C166 24.6(6) . . ?
C163 N5 C166 110.3(10) . . ?
C67 N5 C166 113.4(7) . . ?
C63 N5 Zn1 122.5(4) . . ?
C163 N5 Zn1 125.1(6) . . ?
C67 N5 Zn1 118.5(3) . . ?
C166 N5 Zn1 118.7(8) . . ?
C41 C42 H57 109.5 . . ?
C41 C42 H58 109.5 . . ?
H57 C42 H58 109.5 . . ?
C41 C42 H59 109.5 . . ?
H57 C42 H59 109.5 . . ?
H58 C42 H59 109.5 . . ?
C41 C43 H60 109.5 . . ?
C41 C43 H61 109.5 . . ?
H60 C43 H61 109.5 . . ?
C41 C43 H62 109.5 . . ?
H60 C43 H62 109.5 . . ?
H61 C43 H62 109.5 . . ?
C41 C44 H63 109.5 . . ?
C41 C44 H64 109.5 . . ?
H63 C44 H64 109.5 . . ?
C41 C44 H65 109.5 . . ?
H63 C44 H65 109.5 . . ?
H64 C44 H65 109.5 . . ?
C41 C142 H66 109.5 . . ?
C41 C142 H67 109.5 . . ?
H66 C142 H67 109.5 . . ?
C41 C142 H68 109.5 . . ?
H66 C142 H68 109.5 . . ?
H67 C142 H68 109.5 . . ?
C41 C143 H69 109.5 . . ?
C41 C143 H70 109.5 . . ?
H69 C143 H70 109.5 . . ?
C41 C143 H71 109.5 . . ?
H69 C143 H71 109.5 . . ?
H70 C143 H71 109.5 . . ?
C41 C144 H72 109.5 . . ?
C41 C144 H73 109.5 . . ?
H72 C144 H73 109.5 . . ?
C41 C144 H74 109.5 . . ?
H72 C144 H74 109.5 . . ?
H73 C144 H74 109.5 . . ?
N5 C63 C64 123.0(10) . . ?
N5 C63 H75 118.5 . . ?
C64 C63 H75 118.5 . . ?
C65 C64 C63 119.0(15) . . ?
C65 C64 H76 120.5 . . ?
C63 C64 H76 120.5 . . ?
C64 C65 C66 118.8(9) . . ?
C64 C65 H77 120.6 . . ?
C66 C65 H77 120.6 . . ?
C65 C66 C67 119.0(5) . . ?
C65 C66 H78 120.5 . . ?
C67 C66 H78 120.5 . . ?
N5 C67 C66 121.4(4) . . ?
N5 C67 H79 119.3 . . ?
C66 C67 H79 119.3 . . ?
N5 C163 C165 127.8(12) . . ?
N5 C163 H80 116.1 . . ?
C165 C163 H80 116.1 . . ?
C167 C164 C165 115(3) . . ?
C167 C164 H81 122.5 . . ?
C165 C164 H81 122.5 . . ?
C164 C165 C163 120.7(14) . . ?
C164 C165 H82 119.7 . . ?
C163 C165 H82 119.7 . . ?
C167 C166 N5 118(3) . . ?
C167 C166 H83 120.9 . . ?
N5 C166 H83 120.9 . . ?
C164 C167 C166 126(5) . . ?
C164 C167 H84 117.2 . . ?
C166 C167 H84 117.2 . . ?
C73 C68 C69 115.3(6) . . ?
C73 C68 C74 121.3(7) . . ?
C69 C68 C74 123.4(6) . . ?
C70 C69 C68 125.8(5) . . ?
C70 C69 H85 117.1 . . ?
C68 C69 H85 117.1 . . ?
C69 C70 C71 117.2(6) . . ?
C69 C70 H86 121.4 . . ?
C71 C70 H86 121.4 . . ?
C72 C71 C70 121.4(7) . . ?
C72 C71 H87 119.3 . . ?
C70 C71 H87 119.3 . . ?
C71 C72 C73 119.7(6) . . ?
C71 C72 H88 120.1 . . ?
C73 C72 H88 120.1 . . ?
C68 C73 C72 120.6(6) . . ?
C68 C73 H89 119.7 . . ?
C72 C73 H89 119.7 . . ?
C68 C74 H90 109.5 . . ?
C68 C74 H91 109.5 . . ?
H90 C74 H91 109.5 . . ?
C68 C74 H92 109.5 . . ?
H90 C74 H92 109.5 . . ?
H91 C74 H92 109.5 . . ?
C169 C168 C173 120.0 . . ?
C170 C169 C168 120.0 . . ?
C169 C170 C171 120.0 . . ?
C169 C170 C174 109.4(15) . . ?
C171 C170 C174 130.2(15) . . ?
C172 C171 C170 120.0 . . ?
C171 C172 C173 120.0 . . ?
C172 C173 C168 120.0 . . ?
N6 C79 C80 175.9(9) . . ?
N3 Zn1 N2 82.25(8) . . ?
N3 Zn1 N1 159.23(9) . . ?
N2 Zn1 N1 90.46(8) . . ?
N3 Zn1 N4 90.06(8) . . ?
N2 Zn1 N4 160.57(9) . . ?
N1 Zn1 N4 90.55(8) . . ?
N3 Zn1 N5 100.84(9) . . ?
N2 Zn1 N5 100.00(10) . . ?
N1 Zn1 N5 99.57(9) . . ?
N4 Zn1 N5 98.95(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 0.4(3) . . . . ?
C20 C1 C2 C3 -179.4(2) . . . . ?
N1 C1 C2 C18 -179.1(2) . . . 2_666 ?
C20 C1 C2 C18 1.1(4) . . . 2_666 ?
C18 C2 C3 C4 178.8(3) 2_666 . . . ?
C1 C2 C3 C4 -0.6(3) . . . . ?
C2 C3 C4 N1 0.6(3) . . . . ?
C2 C3 C4 C5 -176.6(3) . . . . ?
N1 C4 C5 C6 -2.1(4) . . . . ?
C3 C4 C5 C6 174.9(3) . . . . ?
N1 C4 C5 C21 179.8(2) . . . . ?
C3 C4 C5 C21 -3.3(5) . . . . ?
C4 C5 C6 N2 1.5(5) . . . . ?
C21 C5 C6 N2 -179.9(3) . . . . ?
C4 C5 C6 C7 -174.5(2) . . . . ?
C21 C5 C6 C7 4.1(3) . . . . ?
N2 C6 C7 C8 -2.3(3) . . . . ?
C5 C6 C7 C8 174.5(2) . . . . ?
N2 C6 C7 C22 178.2(2) . . . . ?
C5 C6 C7 C22 -5.0(3) . . . . ?
C6 C7 C8 C9 1.9(3) . . . . ?
C22 C7 C8 C9 -179.1(4) . . . . ?
C7 C8 C9 N2 -1.1(3) . . . . ?
C7 C8 C9 C10 -178.6(2) . . . . ?
N2 C9 C10 C11 3.9(4) . . . . ?
C8 C9 C10 C11 -178.8(2) . . . . ?
N2 C9 C10 C35 -172.2(2) . . . . ?
C8 C9 C10 C35 5.1(4) . . . . ?
C9 C10 C11 N3 -4.5(4) . . . . ?
C35 C10 C11 N3 171.7(2) . . . . ?
C9 C10 C11 C12 174.0(2) . . . . ?
C35 C10 C11 C12 -9.9(4) . . . . ?
N3 C11 C12 C13 -0.1(3) . . . . ?
C10 C11 C12 C13 -178.7(2) . . . . ?
C11 C12 C13 C14 -1.0(3) . . . . ?
C11 C12 C13 C49 -180.0(4) . . . . ?
C12 C13 C14 N3 2.0(3) . . . . ?
C49 C13 C14 N3 -178.6(2) . . . . ?
C12 C13 C14 C15 -176.4(2) . . . . ?
C49 C13 C14 C15 3.0(3) . . . . ?
N3 C14 C15 C16 -1.8(5) . . . . ?
C13 C14 C15 C16 176.2(2) . . . . ?
N3 C14 C15 C50 179.8(3) . . . . ?
C13 C14 C15 C50 -2.3(3) . . . . ?
C14 C15 C16 N4 2.5(4) . . . . ?
C50 C15 C16 N4 -179.6(2) . . . . ?
C14 C15 C16 C17 -174.7(3) . . . . ?
C50 C15 C16 C17 3.2(5) . . . . ?
N4 C16 C17 C18 -1.2(3) . . . . ?
C15 C16 C17 C18 176.3(3) . . . . ?
C16 C17 C18 C19 1.0(3) . . . . ?
C16 C17 C18 C2 -178.0(3) . . . 2_666 ?
C17 C18 C19 N4 -0.6(3) . . . . ?
C2 C18 C19 N4 178.6(2) 2_666 . . . ?
C17 C18 C19 C20 178.8(2) . . . . ?
C2 C18 C19 C20 -2.0(4) 2_666 . . . ?
N1 C1 C20 C19 -0.4(4) . . . . ?
C2 C1 C20 C19 179.5(2) . . . . ?
N1 C1 C20 C20 -179.0(3) . . . 2_666 ?
C2 C1 C20 C20 0.8(4) . . . 2_666 ?
N4 C19 C20 C1 0.7(4) . . . . ?
C18 C19 C20 C1 -178.5(2) . . . . ?
N4 C19 C20 C20 179.4(3) . . . 2_666 ?
C18 C19 C20 C20 0.1(4) . . . 2_666 ?
C4 C5 C21 C26 -7.2(5) . . . . ?
C6 C5 C21 C26 174.3(3) . . . . ?
C4 C5 C21 C22 176.9(3) . . . . ?
C6 C5 C21 C22 -1.6(3) . . . . ?
C26 C21 C22 C23 -1.1(4) . . . . ?
C5 C21 C22 C23 175.2(2) . . . . ?
C26 C21 C22 C7 -177.6(2) . . . . ?
C5 C21 C22 C7 -1.3(3) . . . . ?
C8 C7 C22 C23 8.9(6) . . . . ?
C6 C7 C22 C23 -172.1(3) . . . . ?
C8 C7 C22 C21 -175.4(4) . . . . ?
C6 C7 C22 C21 3.7(3) . . . . ?
C21 C22 C23 C24 -0.8(4) . . . . ?
C7 C22 C23 C24 174.4(3) . . . . ?
C21 C22 C23 C27 -179.1(2) . . . . ?
C7 C22 C23 C27 -3.8(4) . . . . ?
C22 C23 C24 C25 2.4(4) . . . . ?
C27 C23 C24 C25 -179.4(2) . . . . ?
C23 C24 C25 C26 -1.9(4) . . . . ?
C23 C24 C25 C31 179.0(2) . . . . ?
C22 C21 C26 C25 1.7(4) . . . . ?
C5 C21 C26 C25 -173.8(2) . . . . ?
C24 C25 C26 C21 -0.3(4) . . . . ?
C31 C25 C26 C21 178.9(2) . . . . ?
C22 C23 C27 C30 -179.1(2) . . . . ?
C24 C23 C27 C30 2.8(3) . . . . ?
C22 C23 C27 C28 61.3(3) . . . . ?
C24 C23 C27 C28 -116.9(3) . . . . ?
C22 C23 C27 C29 -60.2(3) . . . . ?
C24 C23 C27 C29 121.6(3) . . . . ?
C24 C25 C31 C34 8.6(4) . . . . ?
C26 C25 C31 C34 -170.5(2) . . . . ?
C24 C25 C31 C33 129.8(3) . . . . ?
C26 C25 C31 C33 -49.4(3) . . . . ?
C24 C25 C31 C32 -111.8(3) . . . . ?
C26 C25 C31 C32 69.0(3) . . . . ?
C9 C10 C35 C40 -60.4(3) . . . . ?
C11 C10 C35 C40 123.3(3) . . . . ?
C9 C10 C35 C36 118.4(3) . . . . ?
C11 C10 C35 C36 -57.9(3) . . . . ?
C40 C35 C36 C37 0.0(4) . . . . ?
C10 C35 C36 C37 -178.8(2) . . . . ?
C35 C36 C37 C38 0.0(4) . . . . ?
C35 C36 C37 C41 177.8(2) . . . . ?
C36 C37 C38 C39 0.2(4) . . . . ?
C41 C37 C38 C39 -177.7(2) . . . . ?
C37 C38 C39 C40 -0.2(4) . . . . ?
C37 C38 C39 C45 179.9(2) . . . . ?
C36 C35 C40 C39 0.0(4) . . . . ?
C10 C35 C40 C39 178.7(2) . . . . ?
C38 C39 C40 C35 0.2(4) . . . . ?
C45 C39 C40 C35 180.0(2) . . . . ?
C36 C37 C41 C144 179.8(5) . . . . ?
C38 C37 C41 C144 -2.4(5) . . . . ?
C36 C37 C41 C42 7.6(5) . . . . ?
C38 C37 C41 C42 -174.6(4) . . . . ?
C36 C37 C41 C43 131.1(3) . . . . ?
C38 C37 C41 C43 -51.1(4) . . . . ?
C36 C37 C41 C143 -57.8(4) . . . . ?
C38 C37 C41 C143 120.0(4) . . . . ?
C36 C37 C41 C44 -114.7(3) . . . . ?
C38 C37 C41 C44 63.0(4) . . . . ?
C36 C37 C41 C142 55.5(4) . . . . ?
C38 C37 C41 C142 -126.7(4) . . . . ?
C38 C39 C45 C48 -2.7(4) . . . . ?
C40 C39 C45 C48 177.5(2) . . . . ?
C38 C39 C45 C47 117.1(3) . . . . ?
C40 C39 C45 C47 -62.7(3) . . . . ?
C38 C39 C45 C46 -123.2(3) . . . . ?
C40 C39 C45 C46 57.0(3) . . . . ?
C12 C13 C49 C54 -7.1(6) . . . . ?
C14 C13 C49 C54 173.9(3) . . . . ?
C12 C13 C49 C50 176.5(4) . . . . ?
C14 C13 C49 C50 -2.4(3) . . . . ?
C54 C49 C50 C51 1.9(4) . . . . ?
C13 C49 C50 C51 178.8(2) . . . . ?
C54 C49 C50 C15 -175.8(2) . . . . ?
C13 C49 C50 C15 1.1(3) . . . . ?
C14 C15 C50 C51 -176.9(3) . . . . ?
C16 C15 C50 C51 4.9(5) . . . . ?
C14 C15 C50 C49 0.6(3) . . . . ?
C16 C15 C50 C49 -177.6(3) . . . . ?
C49 C50 C51 C52 -1.5(4) . . . . ?
C15 C50 C51 C52 175.8(3) . . . . ?
C50 C51 C52 C53 -0.3(4) . . . . ?
C50 C51 C52 C55 179.6(2) . . . . ?
C51 C52 C53 C54 1.7(4) . . . . ?
C55 C52 C53 C54 -178.1(3) . . . . ?
C50 C49 C54 C53 -0.5(4) . . . . ?
C13 C49 C54 C53 -176.5(3) . . . . ?
C50 C49 C54 C59 177.4(2) . . . . ?
C13 C49 C54 C59 1.4(4) . . . . ?
C52 C53 C54 C49 -1.3(4) . . . . ?
C52 C53 C54 C59 -179.2(2) . . . . ?
C53 C52 C55 C57 111.4(3) . . . . ?
C51 C52 C55 C57 -68.4(3) . . . . ?
C53 C52 C55 C58 -9.8(4) . . . . ?
C51 C52 C55 C58 170.4(3) . . . . ?
C53 C52 C55 C56 -128.9(3) . . . . ?
C51 C52 C55 C56 51.3(3) . . . . ?
C49 C54 C59 C62 179.6(2) . . . . ?
C53 C54 C59 C62 -2.6(3) . . . . ?
C49 C54 C59 C60 60.0(3) . . . . ?
C53 C54 C59 C60 -122.1(3) . . . . ?
C49 C54 C59 C61 -61.2(3) . . . . ?
C53 C54 C59 C61 116.6(3) . . . . ?
C78 C76 C77 C78 0.6(7) 2_657 . . . ?
C75 C76 C77 C78 177.8(5) . . . . ?
C76 C77 C78 C76 -0.6(7) . . . 2_657 ?
C20 C1 N1 C4 179.8(2) . . . . ?
C2 C1 N1 C4 0.0(3) . . . . ?
C20 C1 N1 Zn1 8.1(4) . . . . ?
C2 C1 N1 Zn1 -171.77(16) . . . . ?
C5 C4 N1 C1 177.2(2) . . . . ?
C3 C4 N1 C1 -0.3(3) . . . . ?
C5 C4 N1 Zn1 -11.4(3) . . . . ?
C3 C4 N1 Zn1 171.04(16) . . . . ?
C5 C6 N2 C9 -174.3(3) . . . . ?
C7 C6 N2 C9 1.6(3) . . . . ?
C5 C6 N2 Zn1 11.7(4) . . . . ?
C7 C6 N2 Zn1 -172.37(17) . . . . ?
C10 C9 N2 C6 177.4(2) . . . . ?
C8 C9 N2 C6 -0.3(3) . . . . ?
C10 C9 N2 Zn1 -9.8(4) . . . . ?
C8 C9 N2 Zn1 172.41(18) . . . . ?
C15 C14 N3 C11 176.0(3) . . . . ?
C13 C14 N3 C11 -2.0(3) . . . . ?
C15 C14 N3 Zn1 -13.1(4) . . . . ?
C13 C14 N3 Zn1 168.94(17) . . . . ?
C10 C11 N3 C14 180.0(2) . . . . ?
C12 C11 N3 C14 1.3(3) . . . . ?
C10 C11 N3 Zn1 10.8(4) . . . . ?
C12 C11 N3 Zn1 -167.87(18) . . . . ?
C20 C19 N4 C16 -179.5(2) . . . . ?
C18 C19 N4 C16 -0.2(3) . . . . ?
C20 C19 N4 Zn1 -8.7(4) . . . . ?
C18 C19 N4 Zn1 170.63(16) . . . . ?
C15 C16 N4 C19 -176.9(2) . . . . ?
C17 C16 N4 C19 0.8(3) . . . . ?
C15 C16 N4 Zn1 12.7(3) . . . . ?
C17 C16 N4 Zn1 -169.60(16) . . . . ?
C163 N5 C63 C64 53.3(12) . . . . ?
C67 N5 C63 C64 2.0(12) . . . . ?
C166 N5 C63 C64 -82(3) . . . . ?
Zn1 N5 C63 C64 -170.6(9) . . . . ?
N5 C63 C64 C65 -5.6(19) . . . . ?
C63 C64 C65 C66 5.6(19) . . . . ?
C64 C65 C66 C67 -2.6(14) . . . . ?
C63 N5 C67 C66 1.2(8) . . . . ?
C163 N5 C67 C66 -71.1(9) . . . . ?
C166 N5 C67 C66 27.9(10) . . . . ?
Zn1 N5 C67 C66 174.1(4) . . . . ?
C65 C66 C67 N5 -0.9(9) . . . . ?
C63 N5 C163 C165 -32.7(18) . . . . ?
C67 N5 C163 C165 90.4(18) . . . . ?
C166 N5 C163 C165 -15(2) . . . . ?
Zn1 N5 C163 C165 -167.0(13) . . . . ?
C167 C164 C165 C163 7(4) . . . . ?
N5 C163 C165 C164 8(3) . . . . ?
C63 N5 C166 C167 56(3) . . . . ?
C163 N5 C166 C167 8(3) . . . . ?
C67 N5 C166 C167 -52(3) . . . . ?
Zn1 N5 C166 C167 162(2) . . . . ?
C165 C164 C167 C166 -14(6) . . . . ?
N5 C166 C167 C164 6(6) . . . . ?
C73 C68 C69 C70 2.3(9) . . . . ?
C74 C68 C69 C70 -178.5(7) . . . . ?
C68 C69 C70 C71 -1.7(9) . . . . ?
C69 C70 C71 C72 0.7(9) . . . . ?
C70 C71 C72 C73 -0.4(10) . . . . ?
C69 C68 C73 C72 -1.9(9) . . . . ?
C74 C68 C73 C72 178.9(6) . . . . ?
C71 C72 C73 C68 1.1(10) . . . . ?
C173 C168 C169 C170 0.0 . . . . ?
C168 C169 C170 C171 0.0 . . . . ?
C168 C169 C170 C174 173.4(14) . . . . ?
C169 C170 C171 C172 0.0 . . . . ?
C174 C170 C171 C172 -171.9(18) . . . . ?
C170 C171 C172 C173 0.0 . . . . ?
C171 C172 C173 C168 0.0 . . . . ?
C169 C168 C173 C172 0.0 . . . . ?
C14 N3 Zn1 N2 -179.2(2) . . . . ?
C11 N3 Zn1 N2 -11.3(2) . . . . ?
C14 N3 Zn1 N1 110.5(3) . . . . ?
C11 N3 Zn1 N1 -81.6(3) . . . . ?
C14 N3 Zn1 N4 18.7(2) . . . . ?
C11 N3 Zn1 N4 -173.4(2) . . . . ?
C14 N3 Zn1 N5 -80.4(2) . . . . ?
C11 N3 Zn1 N5 87.5(2) . . . . ?
C6 N2 Zn1 N3 -177.2(2) . . . . ?
C9 N2 Zn1 N3 10.8(2) . . . . ?
C6 N2 Zn1 N1 -16.8(2) . . . . ?
C9 N2 Zn1 N1 171.3(2) . . . . ?
C6 N2 Zn1 N4 -109.7(3) . . . . ?
C9 N2 Zn1 N4 78.4(3) . . . . ?
C6 N2 Zn1 N5 83.1(2) . . . . ?
C9 N2 Zn1 N5 -88.9(2) . . . . ?
C1 N1 Zn1 N3 -102.9(3) . . . . ?
C4 N1 Zn1 N3 87.1(3) . . . . ?
C1 N1 Zn1 N2 -171.9(2) . . . . ?
C4 N1 Zn1 N2 18.2(2) . . . . ?
C1 N1 Zn1 N4 -11.3(2) . . . . ?
C4 N1 Zn1 N4 178.8(2) . . . . ?
C1 N1 Zn1 N5 87.9(2) . . . . ?
C4 N1 Zn1 N5 -82.1(2) . . . . ?
C19 N4 Zn1 N3 170.8(2) . . . . ?
C16 N4 Zn1 N3 -20.4(2) . . . . ?
C19 N4 Zn1 N2 104.6(3) . . . . ?
C16 N4 Zn1 N2 -86.7(3) . . . . ?
C19 N4 Zn1 N1 11.6(2) . . . . ?
C16 N4 Zn1 N1 -179.6(2) . . . . ?
C19 N4 Zn1 N5 -88.2(2) . . . . ?
C16 N4 Zn1 N5 80.6(2) . . . . ?
C63 N5 Zn1 N3 -137.2(4) . . . . ?
C163 N5 Zn1 N3 -15.2(9) . . . . ?
C67 N5 Zn1 N3 50.1(3) . . . . ?
C166 N5 Zn1 N3 -165.5(8) . . . . ?
C63 N5 Zn1 N2 -53.3(4) . . . . ?
C163 N5 Zn1 N2 68.7(9) . . . . ?
C67 N5 Zn1 N2 134.0(3) . . . . ?
C166 N5 Zn1 N2 -81.6(8) . . . . ?
C63 N5 Zn1 N1 38.9(4) . . . . ?
C163 N5 Zn1 N1 160.9(9) . . . . ?
C67 N5 Zn1 N1 -133.8(3) . . . . ?
C166 N5 Zn1 N1 10.6(8) . . . . ?
C63 N5 Zn1 N4 131.0(4) . . . . ?
C163 N5 Zn1 N4 -107.0(9) . . . . ?
C67 N5 Zn1 N4 -41.7(3) . . . . ?
C166 N5 Zn1 N4 102.7(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        65.00
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.063
####################################################################### 
# 
# 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_40319fu
_database_code_depnum_ccdc_archive 'CCDC 1433487'
_audit_update_record             
;
2015-10-27 deposited with the CCDC.
2016-03-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'doubly 10,12- and 18,20-phenylene-fused meso-nitoroporphyrin'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64.50 H68 Cl7.50 N5 Ni O2'
_chemical_formula_weight         1269.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P bcn'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_Int_Tables_number      60

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

_cell_length_a                   11.0983(14)
_cell_length_b                   34.992(5)
_cell_length_c                   32.965(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     12802(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5292
_exptl_absorpt_coefficient_mu    3.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5265
_exptl_absorpt_correction_T_max  0.8374
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.8140
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41301
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         6.58
_diffrn_reflns_theta_max         65.00
_reflns_number_total             10800
_reflns_number_gt                8278
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1805P)²+19.0833P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10800
_refine_ls_number_parameters     934
_refine_ls_number_restraints     420
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0921
_refine_ls_wR_factor_ref         0.2889
_refine_ls_wR_factor_gt          0.2589
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.104
_refine_ls_shift/su_mean         0.003

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3360(4) 0.37457(13) 0.30498(13) 0.0413(10) Uani 1 1 d . . .
C2 C 0.3269(4) 0.41558(14) 0.30138(14) 0.0491(11) Uani 1 1 d . . .
H1 H 0.3136 0.4333 0.3228 0.059 Uiso 1 1 calc R . .
C3 C 0.3410(4) 0.42384(13) 0.26160(13) 0.0449(10) Uani 1 1 d . . .
H2 H 0.3407 0.4486 0.2498 0.054 Uiso 1 1 calc R . .
C4 C 0.3565(4) 0.38875(13) 0.24056(13) 0.0396(10) Uani 1 1 d . . .
C5 C 0.3628(4) 0.38291(12) 0.19942(12) 0.0384(9) Uani 1 1 d . . .
C6 C 0.3464(4) 0.34671(12) 0.18268(12) 0.0385(9) Uani 1 1 d . . .
C7 C 0.3232(4) 0.34804(13) 0.14032(13) 0.0439(10) Uani 1 1 d . . .
C8 C 0.2913(4) 0.31213(12) 0.12964(12) 0.0441(10) Uani 1 1 d . . .
H3 H 0.2676 0.3037 0.1034 0.053 Uiso 1 1 calc R . .
C9 C 0.3005(4) 0.28886(12) 0.16606(12) 0.0403(9) Uani 1 1 d . . .
C10 C 0.2798(3) 0.25004(12) 0.16900(12) 0.0347(9) Uani 1 1 d . . .
C11 C 0.3006(3) 0.23126(12) 0.20581(11) 0.0339(8) Uani 1 1 d . . .
C12 C 0.2969(3) 0.19038(12) 0.21282(12) 0.0353(9) Uani 1 1 d . . .
H106 H 0.2743 0.1713 0.1938 0.042 Uiso 1 1 calc R . .
C13 C 0.3325(3) 0.18463(12) 0.25232(12) 0.0336(9) Uani 1 1 d . . .
C14 C 0.3566(3) 0.22187(13) 0.26759(12) 0.0339(9) Uani 1 1 d . . .
C15 C 0.3915(3) 0.22148(12) 0.30831(12) 0.0358(9) Uani 1 1 d . . .
C16 C 0.3928(4) 0.25464(13) 0.33059(12) 0.0379(9) Uani 1 1 d . . .
C17 C 0.3967(4) 0.25852(14) 0.37410(12) 0.0449(10) Uani 1 1 d . . .
H5 H 0.4128 0.2387 0.3930 0.054 Uiso 1 1 calc R . .
C18 C 0.3735(4) 0.29521(15) 0.38321(13) 0.0494(11) Uani 1 1 d . . .
H6 H 0.3691 0.3060 0.4096 0.059 Uiso 1 1 calc R . .
C19 C 0.3565(4) 0.31515(14) 0.34529(13) 0.0445(10) Uani 1 1 d . . .
C20 C 0.3355(4) 0.35372(14) 0.34088(13) 0.0467(11) Uani 1 1 d . C .
C21 C 0.3662(4) 0.40978(13) 0.16401(13) 0.0425(10) Uani 1 1 d . . .
C22 C 0.3941(4) 0.44771(12) 0.16300(13) 0.0425(10) Uani 1 1 d . . .
H7 H 0.4145 0.4608 0.1873 0.051 Uiso 1 1 calc R . .
C23 C 0.3925(4) 0.46726(13) 0.12595(14) 0.0461(10) Uani 1 1 d . A .
C24 C 0.3613(5) 0.44681(14) 0.09130(14) 0.0518(12) Uani 1 1 d . . .
H8 H 0.3566 0.4604 0.0664 0.062 Uiso 1 1 calc R . .
C25 C 0.3365(5) 0.40800(14) 0.09051(14) 0.0530(12) Uani 1 1 d . . .
C26 C 0.3393(4) 0.38903(13) 0.12779(13) 0.0457(11) Uani 1 1 d . . .
C27 C 0.4270(4) 0.50998(13) 0.12348(14) 0.0497(11) Uani 1 1 d . . .
C31 C 0.3045(8) 0.38679(15) 0.05045(15) 0.0754(19) Uani 1 1 d . . .
C32 C 0.3112(9) 0.41490(17) 0.01374(17) 0.103(3) Uani 1 1 d . . .
H32 H 0.2865 0.4016 -0.0111 0.155 Uiso 1 1 calc R . .
H33 H 0.3940 0.4242 0.0107 0.155 Uiso 1 1 calc R . .
H34 H 0.2573 0.4366 0.0186 0.155 Uiso 1 1 calc R . .
C33 C 0.4035(8) 0.35643(16) 0.04256(16) 0.089(2) Uani 1 1 d . . .
H35 H 0.4157 0.3412 0.0671 0.133 Uiso 1 1 calc R . .
H36 H 0.4789 0.3692 0.0353 0.133 Uiso 1 1 calc R . .
H37 H 0.3783 0.3397 0.0203 0.133 Uiso 1 1 calc R . .
C34 C 0.1806(8) 0.37015(18) 0.0530(2) 0.092(2) Uani 1 1 d . . .
H38 H 0.1760 0.3527 0.0762 0.139 Uiso 1 1 calc R . .
H39 H 0.1629 0.3561 0.0280 0.139 Uiso 1 1 calc R . .
H40 H 0.1217 0.3908 0.0564 0.139 Uiso 1 1 calc R . .
C35 C 0.2340(3) 0.22807(12) 0.13302(11) 0.0334(8) Uani 1 1 d . . .
C36 C 0.2919(4) 0.22969(12) 0.09560(11) 0.0354(9) Uani 1 1 d . . .
H18 H 0.3666 0.2428 0.0933 0.042 Uiso 1 1 calc R . .
C37 C 0.2414(3) 0.21224(11) 0.06127(11) 0.0344(8) Uani 1 1 d . B .
C38 C 0.1329(4) 0.19244(12) 0.06641(13) 0.0385(9) Uani 1 1 d . . .
H19 H 0.0968 0.1807 0.0434 0.046 Uiso 1 1 calc R . .
C39 C 0.0757(3) 0.18919(12) 0.10402(13) 0.0389(9) Uani 1 1 d . . .
C40 C 0.1269(3) 0.20754(12) 0.13717(12) 0.0368(9) Uani 1 1 d . . .
H20 H 0.0887 0.2061 0.1629 0.044 Uiso 1 1 calc R . .
C41 C 0.2989(4) 0.21610(13) 0.01919(12) 0.0425(10) Uani 1 1 d U . .
C45 C -0.0436(4) 0.16721(13) 0.10787(15) 0.0473(11) Uani 1 1 d . . .
C46 C -0.1417(4) 0.18987(16) 0.0852(2) 0.0662(16) Uani 1 1 d . . .
H41 H -0.1188 0.1926 0.0567 0.099 Uiso 1 1 calc R . .
H42 H -0.1501 0.2152 0.0976 0.099 Uiso 1 1 calc R . .
H43 H -0.2185 0.1762 0.0871 0.099 Uiso 1 1 calc R . .
C47 C -0.0324(6) 0.12867(17) 0.0879(3) 0.093(2) Uani 1 1 d . . .
H44 H 0.0307 0.1138 0.1015 0.139 Uiso 1 1 calc R . .
H45 H -0.0114 0.1320 0.0593 0.139 Uiso 1 1 calc R . .
H46 H -0.1094 0.1150 0.0900 0.139 Uiso 1 1 calc R . .
C48 C -0.0825(6) 0.1627(3) 0.1515(2) 0.102(3) Uani 1 1 d . . .
H47 H -0.1623 0.1507 0.1525 0.154 Uiso 1 1 calc R . .
H48 H -0.0860 0.1878 0.1645 0.154 Uiso 1 1 calc R . .
H49 H -0.0243 0.1465 0.1659 0.154 Uiso 1 1 calc R . .
C49 C 0.3558(3) 0.15757(13) 0.28585(12) 0.0347(9) Uani 1 1 d . . .
C50 C 0.3814(4) 0.10237(13) 0.32827(12) 0.0391(9) Uani 1 1 d . . .
H30 H 0.3717 0.0757 0.3324 0.047 Uiso 1 1 calc R . .
C51 C 0.3410(3) 0.11823(13) 0.29090(12) 0.0358(9) Uani 1 1 d . . .
C52 C 0.4340(3) 0.12359(13) 0.35910(12) 0.0401(10) Uani 1 1 d . . .
C53 C 0.4408(3) 0.16364(13) 0.35436(12) 0.0397(9) Uani 1 1 d . . .
H31 H 0.4738 0.1791 0.3753 0.048 Uiso 1 1 calc R . .
C54 C 0.3994(3) 0.18005(12) 0.31921(12) 0.0367(9) Uani 1 1 d . . .
C55 C 0.2812(3) 0.09276(13) 0.25885(12) 0.0376(9) Uani 1 1 d . . .
C56 C 0.1532(3) 0.10762(14) 0.25078(13) 0.0420(10) Uani 1 1 d . . .
H50 H 0.1044 0.1048 0.2754 0.063 Uiso 1 1 calc R . .
H51 H 0.1167 0.0929 0.2287 0.063 Uiso 1 1 calc R . .
H52 H 0.1568 0.1347 0.2431 0.063 Uiso 1 1 calc R . .
C57 C 0.3548(3) 0.09304(13) 0.21919(13) 0.0402(9) Uani 1 1 d . . .
H53 H 0.3701 0.1195 0.2109 0.060 Uiso 1 1 calc R . .
H54 H 0.3095 0.0799 0.1979 0.060 Uiso 1 1 calc R . .
H55 H 0.4318 0.0799 0.2236 0.060 Uiso 1 1 calc R . .
C58 C 0.2689(4) 0.05097(14) 0.27246(14) 0.0487(11) Uani 1 1 d . . .
H56 H 0.3492 0.0400 0.2766 0.073 Uiso 1 1 calc R . .
H57 H 0.2263 0.0364 0.2515 0.073 Uiso 1 1 calc R . .
H58 H 0.2234 0.0499 0.2979 0.073 Uiso 1 1 calc R . .
C59 C 0.4884(4) 0.10511(15) 0.39725(13) 0.0499(12) Uani 1 1 d . . .
C60 C 0.4786(6) 0.06121(18) 0.39644(18) 0.0695(16) Uani 1 1 d . . .
H59 H 0.5212 0.0505 0.4199 0.104 Uiso 1 1 calc R . .
H60 H 0.5149 0.0514 0.3714 0.104 Uiso 1 1 calc R . .
H61 H 0.3936 0.0537 0.3975 0.104 Uiso 1 1 calc R . .
C61 C 0.4219(6) 0.1206(2) 0.43475(15) 0.082(2) Uani 1 1 d . . .
H62 H 0.4525 0.1078 0.4591 0.123 Uiso 1 1 calc R . .
H63 H 0.3354 0.1155 0.4320 0.123 Uiso 1 1 calc R . .
H64 H 0.4355 0.1482 0.4370 0.123 Uiso 1 1 calc R . .
C62 C 0.6227(4) 0.11586(15) 0.39935(15) 0.0529(12) Uani 1 1 d . . .
H65 H 0.6310 0.1437 0.3991 0.079 Uiso 1 1 calc R . .
H66 H 0.6649 0.1051 0.3759 0.079 Uiso 1 1 calc R . .
H67 H 0.6578 0.1056 0.4244 0.079 Uiso 1 1 calc R . .
N1 N 0.3509(3) 0.35796(11) 0.26779(10) 0.0391(8) Uani 1 1 d . . .
N2 N 0.3322(3) 0.31202(10) 0.19909(10) 0.0387(8) Uani 1 1 d . . .
N3 N 0.3367(3) 0.25035(11) 0.24106(10) 0.0364(8) Uani 1 1 d . . .
N4 N 0.3693(3) 0.29033(11) 0.31318(11) 0.0398(8) Uani 1 1 d . . .
Ni1 Ni 0.34980(6) 0.30268(2) 0.25523(2) 0.0356(3) Uani 1 1 d . . .
N5 N 0.3099(5) 0.37585(14) 0.37835(11) 0.0606(12) Uani 1 1 d . . .
C67 C 0.4184(12) 0.5281(3) 0.0816(3) 0.042(3) Uani 0.37 1 d P A 1
H68 H 0.4422 0.5550 0.0833 0.063 Uiso 0.37 1 calc PR A 1
H69 H 0.3353 0.5263 0.0718 0.063 Uiso 0.37 1 calc PR A 1
H70 H 0.4722 0.5146 0.0629 0.063 Uiso 0.37 1 calc PR A 1
C68 C 0.3436(14) 0.5338(3) 0.1515(4) 0.054(3) Uani 0.37 1 d P A 1
H71 H 0.3469 0.5234 0.1791 0.082 Uiso 0.37 1 calc PR A 1
H72 H 0.2606 0.5324 0.1415 0.082 Uiso 0.37 1 calc PR A 1
H73 H 0.3704 0.5604 0.1517 0.082 Uiso 0.37 1 calc PR A 1
C69 C 0.5612(12) 0.5161(4) 0.1381(4) 0.049(3) Uani 0.37 1 d P A 1
H74 H 0.5717 0.5048 0.1650 0.073 Uiso 0.37 1 calc PR A 1
H75 H 0.5786 0.5436 0.1394 0.073 Uiso 0.37 1 calc PR A 1
H76 H 0.6164 0.5039 0.1189 0.073 Uiso 0.37 1 calc PR A 1
C28 C 0.3152(10) 0.5306(3) 0.1081(4) 0.077(3) Uani 0.63 1 d P A 2
H77 H 0.2491 0.5271 0.1275 0.115 Uiso 0.63 1 calc PR A 2
H78 H 0.2919 0.5202 0.0817 0.115 Uiso 0.63 1 calc PR A 2
H79 H 0.3327 0.5580 0.1054 0.115 Uiso 0.63 1 calc PR A 2
C29 C 0.4573(14) 0.5262(3) 0.1652(3) 0.091(4) Uani 0.63 1 d P A 2
H80 H 0.3877 0.5233 0.1832 0.136 Uiso 0.63 1 calc PR A 2
H81 H 0.4775 0.5534 0.1626 0.136 Uiso 0.63 1 calc PR A 2
H82 H 0.5263 0.5124 0.1765 0.136 Uiso 0.63 1 calc PR A 2
C30 C 0.5259(11) 0.5137(3) 0.0943(4) 0.086(3) Uani 0.63 1 d P A 2
H83 H 0.5013 0.5029 0.0682 0.129 Uiso 0.63 1 calc PR A 2
H84 H 0.5967 0.5000 0.1045 0.129 Uiso 0.63 1 calc PR A 2
H85 H 0.5458 0.5408 0.0908 0.129 Uiso 0.63 1 calc PR A 2
C42 C 0.2142(7) 0.2422(3) -0.0060(2) 0.066(2) Uani 0.717(8) 1 d PU B 1
H86 H 0.2071 0.2672 0.0074 0.099 Uiso 0.717(8) 1 calc PR B 1
H87 H 0.1344 0.2304 -0.0079 0.099 Uiso 0.717(8) 1 calc PR B 1
H88 H 0.2476 0.2457 -0.0333 0.099 Uiso 0.717(8) 1 calc PR B 1
C43 C 0.3118(8) 0.1774(2) -0.0006(2) 0.063(2) Uani 0.717(8) 1 d PU B 1
H89 H 0.3647 0.1612 0.0159 0.095 Uiso 0.717(8) 1 calc PR B 1
H90 H 0.3467 0.1804 -0.0277 0.095 Uiso 0.717(8) 1 calc PR B 1
H91 H 0.2324 0.1653 -0.0029 0.095 Uiso 0.717(8) 1 calc PR B 1
C44 C 0.4222(6) 0.2357(2) 0.02043(19) 0.0519(18) Uani 0.717(8) 1 d PU B 1
H92 H 0.4143 0.2608 0.0332 0.078 Uiso 0.717(8) 1 calc PR B 1
H93 H 0.4527 0.2387 -0.0073 0.078 Uiso 0.717(8) 1 calc PR B 1
H94 H 0.4785 0.2199 0.0361 0.078 Uiso 0.717(8) 1 calc PR B 1
C70 C 0.4239(14) 0.1942(4) 0.0210(4) 0.041(4) Uani 0.283(8) 1 d PU B 2
H95 H 0.4098 0.1673 0.0279 0.061 Uiso 0.283(8) 1 calc PR B 2
H96 H 0.4753 0.2058 0.0418 0.061 Uiso 0.283(8) 1 calc PR B 2
H97 H 0.4639 0.1958 -0.0054 0.061 Uiso 0.283(8) 1 calc PR B 2
C71 C 0.2256(16) 0.1956(6) -0.0154(5) 0.056(5) Uani 0.283(8) 1 d PU B 2
H98 H 0.2138 0.1687 -0.0083 0.084 Uiso 0.283(8) 1 calc PR B 2
H99 H 0.2704 0.1973 -0.0410 0.084 Uiso 0.283(8) 1 calc PR B 2
H100 H 0.1471 0.2080 -0.0186 0.084 Uiso 0.283(8) 1 calc PR B 2
C72 C 0.3211(17) 0.2572(5) 0.0090(5) 0.050(4) Uani 0.283(8) 1 d PU B 2
H101 H 0.3577 0.2590 -0.0180 0.074 Uiso 0.283(8) 1 calc PR B 2
H102 H 0.3757 0.2684 0.0291 0.074 Uiso 0.283(8) 1 calc PR B 2
H103 H 0.2445 0.2712 0.0092 0.074 Uiso 0.283(8) 1 calc PR B 2
O1 O 0.2275(5) 0.36301(15) 0.40218(14) 0.0714(14) Uani 0.79 1 d P C 1
O2 O 0.3589(5) 0.40592(15) 0.38586(14) 0.0729(15) Uani 0.79 1 d P C 1
O3 O 0.2418(15) 0.3969(5) 0.3775(4) 0.049(4) Uani 0.21 1 d P C 2
O4 O 0.4044(13) 0.3708(4) 0.4038(4) 0.041(3) Uani 0.21 1 d P C 2
Cl4 Cl 0.3508(3) 0.42652(16) 0.49824(15) 0.1108(15) Uani 0.67 1 d PU D 1
Cl5 Cl 0.2196(4) 0.49313(11) 0.46947(15) 0.1281(14) Uani 0.67 1 d PU D 1
Cl6 Cl 0.1038(4) 0.42149(19) 0.47739(15) 0.163(2) Uani 0.67 1 d PU D 1
C74 C 0.242(2) 0.4440(10) 0.4668(11) 0.077(6) Uani 0.67 1 d PU D 1
H104 H 0.2648 0.4375 0.4383 0.092 Uiso 0.67 1 calc PR D 1
Cl11 Cl 0.0646(8) 0.4582(4) 0.4842(2) 0.140(3) Uani 0.33 1 d PU E 2
Cl12 Cl 0.2799(10) 0.4173(2) 0.5009(2) 0.116(3) Uani 0.33 1 d PU E 2
Cl13 Cl 0.2855(10) 0.4861(2) 0.4566(3) 0.152(4) Uani 0.33 1 d PU E 2
C75 C 0.210(5) 0.4440(17) 0.4659(18) 0.062(8) Uani 0.33 1 d PU E 2
H105 H 0.2006 0.4292 0.4401 0.074 Uiso 0.33 1 calc PR E 2
Cl1 Cl 0.0835(2) 0.47924(10) 0.19771(8) 0.0915(9) Uani 0.757(4) 1 d PU F 1
Cl2 Cl -0.0482(3) 0.45766(8) 0.12736(10) 0.1041(10) Uani 0.757(4) 1 d PU F 1
Cl3 Cl 0.0264(2) 0.39843(8) 0.18165(13) 0.1242(14) Uani 0.757(4) 1 d PU F 1
C73 C 0.0660(7) 0.4426(2) 0.1608(2) 0.0648(19) Uani 0.757(4) 1 d PU F 1
Cl14 Cl 0.0806(9) 0.4546(3) 0.1210(4) 0.127(4) Uani 0.243(4) 1 d PU F 2
Cl15 Cl 0.0291(19) 0.4535(5) 0.2047(4) 0.172(6) Uani 0.243(4) 1 d PU F 2
Cl16 Cl -0.1494(9) 0.4830(2) 0.1418(4) 0.117(4) Uani 0.243(4) 1 d PU F 2
C76 C -0.035(4) 0.4498(11) 0.1542(13) 0.103(8) Uani 0.243(4) 1 d PU F 2
Cl18 Cl 0.0484(8) 0.2907(3) 0.3124(4) 0.100(3) Uani 0.286(8) 1 d PDU . 1
Cl19 Cl 0.0107(15) 0.3115(4) 0.2291(5) 0.155(5) Uani 0.286(8) 1 d PDU . 1
Cl20 Cl 0.0169(19) 0.2317(3) 0.2523(8) 0.087(5) Uani 0.286(8) 1 d PDU . 1
C77 C -0.019(2) 0.2775(5) 0.2662(6) 0.081(5) Uani 0.286(8) 1 d PDU . 1
Cl24 Cl 0.0694(14) 0.2854(4) 0.3357(6) 0.143(6) Uani 0.214(8) 1 d PDU . 2
Cl25 Cl 0.0533(12) 0.3208(3) 0.2613(5) 0.103(4) Uani 0.214(8) 1 d PDU . 2
Cl26 Cl 0.0387(17) 0.2409(4) 0.2682(5) 0.096(4) Uani 0.214(8) 1 d PDU . 2
C79 C 0.000(4) 0.2841(6) 0.2901(7) 0.092(6) Uani 0.214(8) 1 d PDU . 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.367(5) . ?
C1 C20 1.390(6) . ?
C1 C2 1.444(7) . ?
C2 C3 1.352(6) . ?
C2 H1 0.9500 . ?
C3 C4 1.421(6) . ?
C3 H2 0.9500 . ?
C4 C5 1.373(6) . ?
C4 N1 1.404(6) . ?
C5 C6 1.394(6) . ?
C5 C21 1.499(6) . ?
C6 N2 1.338(6) . ?
C6 C7 1.421(6) . ?
C7 C8 1.352(6) . ?
C7 C26 1.503(6) . ?
C8 C9 1.454(6) . ?
C8 H3 0.9500 . ?
C9 C10 1.381(6) . ?
C9 N2 1.402(5) . ?
C10 C11 1.399(5) . ?
C10 C35 1.502(5) . ?
C11 N3 1.399(5) . ?
C11 C12 1.450(6) . ?
C12 C13 1.375(5) . ?
C12 H106 0.9500 . ?
C13 C14 1.422(6) . ?
C13 C49 1.478(6) . ?
C14 N3 1.344(5) . ?
C14 C15 1.397(5) . ?
C15 C16 1.373(6) . ?
C15 C54 1.496(6) . ?
C16 N4 1.399(6) . ?
C16 C17 1.441(6) . ?
C17 C18 1.344(7) . ?
C17 H5 0.9500 . ?
C18 C19 1.444(6) . ?
C18 H6 0.9500 . ?
C19 N4 1.377(6) . ?
C19 C20 1.377(7) . ?
C20 N5 1.485(6) . ?
C21 C22 1.363(6) . ?
C21 C26 1.429(6) . ?
C22 C23 1.400(6) . ?
C22 H7 0.9500 . ?
C23 C24 1.392(7) . ?
C23 C27 1.545(6) . ?
C24 C25 1.386(7) . ?
C24 H8 0.9500 . ?
C25 C26 1.397(6) . ?
C25 C31 1.556(7) . ?
C27 C30 1.464(11) . ?
C27 C28 1.522(11) . ?
C27 C67 1.522(11) . ?
C27 C29 1.525(12) . ?
C27 C68 1.551(13) . ?
C27 C69 1.580(14) . ?
C31 C34 1.496(11) . ?
C31 C33 1.550(10) . ?
C31 C32 1.562(7) . ?
C32 H32 0.9800 . ?
C32 H33 0.9800 . ?
C32 H34 0.9800 . ?
C33 H35 0.9800 . ?
C33 H36 0.9800 . ?
C33 H37 0.9800 . ?
C34 H38 0.9800 . ?
C34 H39 0.9800 . ?
C34 H40 0.9800 . ?
C35 C36 1.392(5) . ?
C35 C40 1.395(5) . ?
C36 C37 1.403(5) . ?
C36 H18 0.9500 . ?
C37 C38 1.399(6) . ?
C37 C41 1.533(5) . ?
C38 C39 1.398(6) . ?
C38 H19 0.9500 . ?
C39 C40 1.389(6) . ?
C39 C45 1.536(6) . ?
C40 H20 0.9500 . ?
C41 C72 1.499(17) . ?
C41 C43 1.511(9) . ?
C41 C44 1.530(8) . ?
C41 C42 1.552(9) . ?
C41 C71 1.575(17) . ?
C41 C70 1.587(16) . ?
C45 C47 1.505(8) . ?
C45 C48 1.511(8) . ?
C45 C46 1.540(7) . ?
C46 H41 0.9800 . ?
C46 H42 0.9800 . ?
C46 H43 0.9800 . ?
C47 H44 0.9800 . ?
C47 H45 0.9800 . ?
C47 H46 0.9800 . ?
C48 H47 0.9800 . ?
C48 H48 0.9800 . ?
C48 H49 0.9800 . ?
C49 C51 1.396(6) . ?
C49 C54 1.436(6) . ?
C50 C52 1.388(6) . ?
C50 C51 1.424(6) . ?
C50 H30 0.9500 . ?
C51 C55 1.533(6) . ?
C52 C53 1.412(6) . ?
C52 C59 1.538(6) . ?
C53 C54 1.373(6) . ?
C53 H31 0.9500 . ?
C55 C56 1.536(5) . ?
C55 C58 1.536(6) . ?
C55 C57 1.542(5) . ?
C56 H50 0.9800 . ?
C56 H51 0.9800 . ?
C56 H52 0.9800 . ?
C57 H53 0.9800 . ?
C57 H54 0.9800 . ?
C57 H55 0.9800 . ?
C58 H56 0.9800 . ?
C58 H57 0.9800 . ?
C58 H58 0.9800 . ?
C59 C61 1.538(7) . ?
C59 C60 1.540(8) . ?
C59 C62 1.539(7) . ?
C60 H59 0.9800 . ?
C60 H60 0.9800 . ?
C60 H61 0.9800 . ?
C61 H62 0.9800 . ?
C61 H63 0.9800 . ?
C61 H64 0.9800 . ?
C62 H65 0.9800 . ?
C62 H66 0.9800 . ?
C62 H67 0.9800 . ?
N1 Ni1 1.978(4) . ?
N2 Ni1 1.889(3) . ?
N3 Ni1 1.895(4) . ?
N4 Ni1 1.971(4) . ?
N5 O3 1.056(14) . ?
N5 O2 1.210(6) . ?
N5 O1 1.287(7) . ?
N5 O4 1.355(14) . ?
C67 H68 0.9800 . ?
C67 H69 0.9800 . ?
C67 H70 0.9800 . ?
C68 H71 0.9800 . ?
C68 H72 0.9800 . ?
C68 H73 0.9800 . ?
C69 H74 0.9800 . ?
C69 H75 0.9800 . ?
C69 H76 0.9800 . ?
C28 H77 0.9800 . ?
C28 H78 0.9800 . ?
C28 H79 0.9800 . ?
C29 H80 0.9800 . ?
C29 H81 0.9800 . ?
C29 H82 0.9800 . ?
C30 H83 0.9800 . ?
C30 H84 0.9800 . ?
C30 H85 0.9800 . ?
C42 H86 0.9800 . ?
C42 H87 0.9800 . ?
C42 H88 0.9800 . ?
C43 H89 0.9800 . ?
C43 H90 0.9800 . ?
C43 H91 0.9800 . ?
C44 H92 0.9800 . ?
C44 H93 0.9800 . ?
C44 H94 0.9800 . ?
C70 H95 0.9800 . ?
C70 H96 0.9800 . ?
C70 H97 0.9800 . ?
C71 H98 0.9800 . ?
C71 H99 0.9800 . ?
C71 H100 0.9800 . ?
C72 H101 0.9800 . ?
C72 H102 0.9800 . ?
C72 H103 0.9800 . ?
Cl4 C74 1.71(3) . ?
Cl5 C74 1.74(4) . ?
Cl6 C74 1.76(3) . ?
C74 H104 1.0000 . ?
Cl11 C75 1.79(5) . ?
Cl12 C75 1.68(7) . ?
Cl13 C75 1.72(6) . ?
C75 H105 1.0000 . ?
Cl1 C73 1.778(9) . ?
Cl2 C73 1.760(8) . ?
Cl3 C73 1.749(8) . ?
Cl14 C76 1.70(4) . ?
Cl15 C76 1.81(5) . ?
Cl16 C76 1.77(4) . ?
Cl18 C77 1.759(18) . ?
Cl18 Cl19 1.68(3) 4 ?
Cl19 C77 1.203(19) 4 ?
Cl19 Cl19 1.40(3) 4 ?
Cl19 C77 1.737(17) . ?
Cl19 Cl18 1.68(3) 4 ?
Cl20 Cl20 0.40(4) 4 ?
Cl20 C77 1.715(18) . ?
Cl20 C77 1.72(2) 4 ?
C77 Cl19 1.203(19) 4 ?
C77 C77 1.15(4) 4 ?
C77 Cl20 1.72(2) 4 ?
Cl24 C79 1.69(3) . ?
Cl25 Cl25 1.40(3) 4 ?
Cl25 C79 1.70(2) . ?
Cl26 Cl26 1.48(4) 4 ?
Cl26 C79 1.73(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C20 122.7(4) . . ?
N1 C1 C2 110.9(4) . . ?
C20 C1 C2 126.3(4) . . ?
C3 C2 C1 106.5(4) . . ?
C3 C2 H1 126.7 . . ?
C1 C2 H1 126.7 . . ?
C2 C3 C4 107.6(4) . . ?
C2 C3 H2 126.2 . . ?
C4 C3 H2 126.2 . . ?
C5 C4 N1 121.3(4) . . ?
C5 C4 C3 128.1(4) . . ?
N1 C4 C3 110.2(4) . . ?
C4 C5 C6 121.3(4) . . ?
C4 C5 C21 132.6(4) . . ?
C6 C5 C21 105.4(4) . . ?
N2 C6 C5 132.8(4) . . ?
N2 C6 C7 113.9(4) . . ?
C5 C6 C7 112.5(4) . . ?
C8 C7 C6 105.8(4) . . ?
C8 C7 C26 147.8(4) . . ?
C6 C7 C26 106.2(4) . . ?
C7 C8 C9 106.7(4) . . ?
C7 C8 H3 126.7 . . ?
C9 C8 H3 126.7 . . ?
C10 C9 N2 123.7(4) . . ?
C10 C9 C8 126.7(4) . . ?
N2 C9 C8 109.6(4) . . ?
C9 C10 C11 119.7(4) . . ?
C9 C10 C35 120.3(3) . . ?
C11 C10 C35 120.0(4) . . ?
N3 C11 C10 122.9(4) . . ?
N3 C11 C12 110.3(3) . . ?
C10 C11 C12 126.7(4) . . ?
C13 C12 C11 106.7(4) . . ?
C13 C12 H106 126.7 . . ?
C11 C12 H106 126.7 . . ?
C12 C13 C14 104.8(4) . . ?
C12 C13 C49 148.4(4) . . ?
C14 C13 C49 106.8(3) . . ?
N3 C14 C15 132.7(4) . . ?
N3 C14 C13 114.7(4) . . ?
C15 C14 C13 112.5(4) . . ?
C16 C15 C14 120.6(4) . . ?
C16 C15 C54 133.6(4) . . ?
C14 C15 C54 104.9(4) . . ?
C15 C16 N4 122.2(4) . . ?
C15 C16 C17 127.7(4) . . ?
N4 C16 C17 109.3(4) . . ?
C18 C17 C16 107.9(4) . . ?
C18 C17 H5 126.1 . . ?
C16 C17 H5 126.1 . . ?
C17 C18 C19 107.1(4) . . ?
C17 C18 H6 126.5 . . ?
C19 C18 H6 126.5 . . ?
N4 C19 C20 123.7(4) . . ?
N4 C19 C18 110.3(4) . . ?
C20 C19 C18 125.9(4) . . ?
C19 C20 C1 127.1(4) . . ?
C19 C20 N5 117.1(4) . . ?
C1 C20 N5 115.8(4) . . ?
C22 C21 C26 121.5(4) . . ?
C22 C21 C5 129.4(4) . . ?
C26 C21 C5 109.1(4) . . ?
C21 C22 C23 119.6(4) . . ?
C21 C22 H7 120.2 . . ?
C23 C22 H7 120.2 . . ?
C24 C23 C22 117.9(4) . . ?
C24 C23 C27 121.1(4) . . ?
C22 C23 C27 121.1(4) . . ?
C25 C24 C23 124.7(4) . . ?
C25 C24 H8 117.7 . . ?
C23 C24 H8 117.7 . . ?
C24 C25 C26 116.4(4) . . ?
C24 C25 C31 121.9(4) . . ?
C26 C25 C31 121.7(4) . . ?
C25 C26 C21 119.9(4) . . ?
C25 C26 C7 133.8(4) . . ?
C21 C26 C7 106.3(4) . . ?
C30 C27 C28 110.5(7) . . ?
C30 C27 C67 54.2(7) . . ?
C28 C27 C67 56.6(7) . . ?
C30 C27 C29 113.1(8) . . ?
C28 C27 C29 107.6(7) . . ?
C67 C27 C29 132.6(6) . . ?
C30 C27 C23 107.8(5) . . ?
C28 C27 C23 106.0(5) . . ?
C67 C27 C23 115.8(5) . . ?
C29 C27 C23 111.5(5) . . ?
C30 C27 C68 142.3(7) . . ?
C28 C27 C68 57.1(7) . . ?
C67 C27 C68 106.3(7) . . ?
C29 C27 C68 52.7(8) . . ?
C23 C27 C68 109.9(6) . . ?
C30 C27 C69 58.7(7) . . ?
C28 C27 C69 143.6(7) . . ?
C67 C27 C69 106.2(7) . . ?
C29 C27 C69 57.7(7) . . ?
C23 C27 C69 110.4(5) . . ?
C68 C27 C69 107.9(8) . . ?
C34 C31 C33 113.2(5) . . ?
C34 C31 C25 110.4(6) . . ?
C33 C31 C25 107.9(5) . . ?
C34 C31 C32 109.4(6) . . ?
C33 C31 C32 105.5(6) . . ?
C25 C31 C32 110.3(5) . . ?
C31 C32 H32 109.5 . . ?
C31 C32 H33 109.5 . . ?
H32 C32 H33 109.5 . . ?
C31 C32 H34 109.5 . . ?
H32 C32 H34 109.5 . . ?
H33 C32 H34 109.5 . . ?
C31 C33 H35 109.5 . . ?
C31 C33 H36 109.5 . . ?
H35 C33 H36 109.5 . . ?
C31 C33 H37 109.5 . . ?
H35 C33 H37 109.5 . . ?
H36 C33 H37 109.5 . . ?
C31 C34 H38 109.5 . . ?
C31 C34 H39 109.5 . . ?
H38 C34 H39 109.5 . . ?
C31 C34 H40 109.5 . . ?
H38 C34 H40 109.5 . . ?
H39 C34 H40 109.5 . . ?
C36 C35 C40 120.1(4) . . ?
C36 C35 C10 121.5(3) . . ?
C40 C35 C10 118.3(3) . . ?
C35 C36 C37 120.8(4) . . ?
C35 C36 H18 119.6 . . ?
C37 C36 H18 119.6 . . ?
C38 C37 C36 117.5(4) . . ?
C38 C37 C41 120.8(3) . . ?
C36 C37 C41 121.7(3) . . ?
C39 C38 C37 122.6(4) . . ?
C39 C38 H19 118.7 . . ?
C37 C38 H19 118.7 . . ?
C40 C39 C38 118.3(4) . . ?
C40 C39 C45 121.3(4) . . ?
C38 C39 C45 120.4(4) . . ?
C39 C40 C35 120.6(4) . . ?
C39 C40 H20 119.7 . . ?
C35 C40 H20 119.7 . . ?
C72 C41 C43 138.5(7) . . ?
C72 C41 C44 55.2(8) . . ?
C43 C41 C44 109.1(5) . . ?
C72 C41 C37 110.9(7) . . ?
C43 C41 C37 110.6(4) . . ?
C44 C41 C37 112.8(4) . . ?
C72 C41 C42 54.1(8) . . ?
C43 C41 C42 110.8(5) . . ?
C44 C41 C42 107.0(5) . . ?
C37 C41 C42 106.4(4) . . ?
C72 C41 C71 111.1(10) . . ?
C43 C41 C71 47.7(8) . . ?
C44 C41 C71 133.2(7) . . ?
C37 C41 C71 113.6(7) . . ?
C42 C41 C71 64.4(8) . . ?
C72 C41 C70 109.2(9) . . ?
C43 C41 C70 60.0(7) . . ?
C44 C41 C70 55.5(6) . . ?
C37 C41 C70 106.7(6) . . ?
C42 C41 C70 146.7(7) . . ?
C71 C41 C70 105.0(9) . . ?
C47 C45 C48 110.2(6) . . ?
C47 C45 C39 110.0(4) . . ?
C48 C45 C39 112.2(4) . . ?
C47 C45 C46 107.9(5) . . ?
C48 C45 C46 108.3(5) . . ?
C39 C45 C46 108.1(4) . . ?
C45 C46 H41 109.5 . . ?
C45 C46 H42 109.5 . . ?
H41 C46 H42 109.5 . . ?
C45 C46 H43 109.5 . . ?
H41 C46 H43 109.5 . . ?
H42 C46 H43 109.5 . . ?
C45 C47 H44 109.5 . . ?
C45 C47 H45 109.5 . . ?
H44 C47 H45 109.5 . . ?
C45 C47 H46 109.5 . . ?
H44 C47 H46 109.5 . . ?
H45 C47 H46 109.5 . . ?
C45 C48 H47 109.5 . . ?
C45 C48 H48 109.5 . . ?
H47 C48 H48 109.5 . . ?
C45 C48 H49 109.5 . . ?
H47 C48 H49 109.5 . . ?
H48 C48 H49 109.5 . . ?
C51 C49 C54 119.2(4) . . ?
C51 C49 C13 134.4(4) . . ?
C54 C49 C13 106.3(4) . . ?
C52 C50 C51 123.9(4) . . ?
C52 C50 H30 118.0 . . ?
C51 C50 H30 118.0 . . ?
C49 C51 C50 116.8(4) . . ?
C49 C51 C55 122.8(3) . . ?
C50 C51 C55 120.4(4) . . ?
C50 C52 C53 118.2(4) . . ?
C50 C52 C59 122.6(4) . . ?
C53 C52 C59 119.1(4) . . ?
C54 C53 C52 119.4(4) . . ?
C54 C53 H31 120.3 . . ?
C52 C53 H31 120.3 . . ?
C53 C54 C49 122.0(4) . . ?
C53 C54 C15 128.9(4) . . ?
C49 C54 C15 109.1(3) . . ?
C51 C55 C56 108.8(3) . . ?
C51 C55 C58 113.0(3) . . ?
C56 C55 C58 106.9(3) . . ?
C51 C55 C57 110.6(3) . . ?
C56 C55 C57 109.9(3) . . ?
C58 C55 C57 107.5(4) . . ?
C55 C56 H50 109.5 . . ?
C55 C56 H51 109.5 . . ?
H50 C56 H51 109.5 . . ?
C55 C56 H52 109.5 . . ?
H50 C56 H52 109.5 . . ?
H51 C56 H52 109.5 . . ?
C55 C57 H53 109.5 . . ?
C55 C57 H54 109.5 . . ?
H53 C57 H54 109.5 . . ?
C55 C57 H55 109.5 . . ?
H53 C57 H55 109.5 . . ?
H54 C57 H55 109.5 . . ?
C55 C58 H56 109.5 . . ?
C55 C58 H57 109.5 . . ?
H56 C58 H57 109.5 . . ?
C55 C58 H58 109.5 . . ?
H56 C58 H58 109.5 . . ?
H57 C58 H58 109.5 . . ?
C61 C59 C60 109.3(5) . . ?
C61 C59 C52 108.7(4) . . ?
C60 C59 C52 112.2(4) . . ?
C61 C59 C62 110.0(5) . . ?
C60 C59 C62 108.2(4) . . ?
C52 C59 C62 108.3(4) . . ?
C59 C60 H59 109.5 . . ?
C59 C60 H60 109.5 . . ?
H59 C60 H60 109.5 . . ?
C59 C60 H61 109.5 . . ?
H59 C60 H61 109.5 . . ?
H60 C60 H61 109.5 . . ?
C59 C61 H62 109.5 . . ?
C59 C61 H63 109.5 . . ?
H62 C61 H63 109.5 . . ?
C59 C61 H64 109.5 . . ?
H62 C61 H64 109.5 . . ?
H63 C61 H64 109.5 . . ?
C59 C62 H65 109.5 . . ?
C59 C62 H66 109.5 . . ?
H65 C62 H66 109.5 . . ?
C59 C62 H67 109.5 . . ?
H65 C62 H67 109.5 . . ?
H66 C62 H67 109.5 . . ?
C1 N1 C4 104.6(4) . . ?
C1 N1 Ni1 127.1(3) . . ?
C4 N1 Ni1 128.1(3) . . ?
C6 N2 C9 103.9(3) . . ?
C6 N2 Ni1 122.7(3) . . ?
C9 N2 Ni1 133.4(3) . . ?
C14 N3 C11 103.5(3) . . ?
C14 N3 Ni1 122.9(3) . . ?
C11 N3 Ni1 133.5(3) . . ?
C19 N4 C16 105.5(3) . . ?
C19 N4 Ni1 126.5(3) . . ?
C16 N4 Ni1 127.9(3) . . ?
N2 Ni1 N3 85.28(15) . . ?
N2 Ni1 N4 177.25(15) . . ?
N3 Ni1 N4 92.03(15) . . ?
N2 Ni1 N1 92.10(15) . . ?
N3 Ni1 N1 175.39(14) . . ?
N4 Ni1 N1 90.62(15) . . ?
O3 N5 O2 73.8(10) . . ?
O3 N5 O1 75.6(10) . . ?
O2 N5 O1 119.9(5) . . ?
O3 N5 O4 131.5(11) . . ?
O2 N5 O4 68.9(7) . . ?
O1 N5 O4 97.3(7) . . ?
O3 N5 C20 118.5(9) . . ?
O2 N5 C20 122.5(5) . . ?
O1 N5 C20 117.5(4) . . ?
O4 N5 C20 107.4(7) . . ?
C27 C67 H68 109.5 . . ?
C27 C67 H69 109.5 . . ?
H68 C67 H69 109.5 . . ?
C27 C67 H70 109.5 . . ?
H68 C67 H70 109.5 . . ?
H69 C67 H70 109.5 . . ?
C27 C68 H71 109.5 . . ?
C27 C68 H72 109.5 . . ?
H71 C68 H72 109.5 . . ?
C27 C68 H73 109.5 . . ?
H71 C68 H73 109.5 . . ?
H72 C68 H73 109.5 . . ?
C27 C69 H74 109.5 . . ?
C27 C69 H75 109.5 . . ?
H74 C69 H75 109.5 . . ?
C27 C69 H76 109.5 . . ?
H74 C69 H76 109.5 . . ?
H75 C69 H76 109.5 . . ?
C27 C28 H77 109.5 . . ?
C27 C28 H78 109.5 . . ?
H77 C28 H78 109.5 . . ?
C27 C28 H79 109.5 . . ?
H77 C28 H79 109.5 . . ?
H78 C28 H79 109.5 . . ?
C27 C29 H80 109.5 . . ?
C27 C29 H81 109.5 . . ?
H80 C29 H81 109.5 . . ?
C27 C29 H82 109.5 . . ?
H80 C29 H82 109.5 . . ?
H81 C29 H82 109.5 . . ?
C27 C30 H83 109.5 . . ?
C27 C30 H84 109.5 . . ?
H83 C30 H84 109.5 . . ?
C27 C30 H85 109.5 . . ?
H83 C30 H85 109.5 . . ?
H84 C30 H85 109.5 . . ?
C41 C42 H86 109.5 . . ?
C41 C42 H87 109.5 . . ?
H86 C42 H87 109.5 . . ?
C41 C42 H88 109.5 . . ?
H86 C42 H88 109.5 . . ?
H87 C42 H88 109.5 . . ?
C41 C43 H89 109.5 . . ?
C41 C43 H90 109.5 . . ?
H89 C43 H90 109.5 . . ?
C41 C43 H91 109.5 . . ?
H89 C43 H91 109.5 . . ?
H90 C43 H91 109.5 . . ?
C41 C44 H92 109.5 . . ?
C41 C44 H93 109.5 . . ?
H92 C44 H93 109.5 . . ?
C41 C44 H94 109.5 . . ?
H92 C44 H94 109.5 . . ?
H93 C44 H94 109.5 . . ?
C41 C70 H95 109.5 . . ?
C41 C70 H96 109.5 . . ?
H95 C70 H96 109.5 . . ?
C41 C70 H97 109.5 . . ?
H95 C70 H97 109.5 . . ?
H96 C70 H97 109.5 . . ?
C41 C71 H98 109.5 . . ?
C41 C71 H99 109.5 . . ?
H98 C71 H99 109.5 . . ?
C41 C71 H100 109.5 . . ?
H98 C71 H100 109.5 . . ?
H99 C71 H100 109.5 . . ?
C41 C72 H101 109.5 . . ?
C41 C72 H102 109.5 . . ?
H101 C72 H102 109.5 . . ?
C41 C72 H103 109.5 . . ?
H101 C72 H103 109.5 . . ?
H102 C72 H103 109.5 . . ?
Cl4 C74 Cl5 115.1(16) . . ?
Cl4 C74 Cl6 110(2) . . ?
Cl5 C74 Cl6 108.0(16) . . ?
Cl4 C74 H104 107.9 . . ?
Cl5 C74 H104 107.9 . . ?
Cl6 C74 H104 107.9 . . ?
Cl12 C75 Cl13 112(3) . . ?
Cl12 C75 Cl11 110(3) . . ?
Cl13 C75 Cl11 105(3) . . ?
Cl12 C75 H105 109.9 . . ?
Cl13 C75 H105 109.9 . . ?
Cl11 C75 H105 109.9 . . ?
Cl3 C73 Cl2 109.2(5) . . ?
Cl3 C73 Cl1 113.3(5) . . ?
Cl2 C73 Cl1 107.0(4) . . ?
Cl14 C76 Cl16 109(2) . . ?
Cl14 C76 Cl15 107(2) . . ?
Cl16 C76 Cl15 117(2) . . ?
C77 Cl18 Cl19 40.9(6) . 4 ?
C77 Cl19 Cl19 83.3(14) 4 4 ?
C77 Cl19 C77 41.1(16) 4 . ?
Cl19 Cl19 C77 43.5(7) 4 . ?
C77 Cl19 Cl18 73.0(14) 4 4 ?
Cl19 Cl19 Cl18 137.3(14) 4 4 ?
C77 Cl19 Cl18 101.6(10) . 4 ?
Cl20 Cl20 C77 83(3) 4 . ?
Cl20 Cl20 C77 83(3) 4 4 ?
C77 Cl20 C77 39.0(13) . 4 ?
Cl19 C77 C77 95.3(14) 4 4 ?
Cl19 C77 Cl20 160(2) 4 . ?
C77 C77 Cl20 70.5(11) 4 . ?
Cl19 C77 Cl20 166(2) 4 4 ?
C77 C77 Cl20 70.5(11) 4 4 ?
Cl20 C77 Cl20 13.6(15) . 4 ?
Cl19 C77 Cl19 53.2(16) 4 . ?
C77 C77 Cl19 43.6(7) 4 . ?
Cl20 C77 Cl19 114.1(13) . . ?
Cl20 C77 Cl19 112.9(15) 4 . ?
Cl19 C77 Cl18 66.1(15) 4 . ?
C77 C77 Cl18 130(3) 4 . ?
Cl20 C77 Cl18 112.1(13) . . ?
Cl20 C77 Cl18 123.1(14) 4 . ?
Cl19 C77 Cl18 110.5(12) . . ?
Cl25 Cl25 C79 90.2(15) 4 . ?
Cl26 Cl26 C79 101.2(14) 4 . ?
Cl24 C79 Cl25 108.4(19) . . ?
Cl24 C79 Cl26 106.4(18) . . ?
Cl25 C79 Cl26 110.0(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -2.2(5) . . . . ?
C20 C1 C2 C3 175.0(5) . . . . ?
C1 C2 C3 C4 1.0(5) . . . . ?
C2 C3 C4 C5 173.4(5) . . . . ?
C2 C3 C4 N1 0.5(5) . . . . ?
N1 C4 C5 C6 9.4(6) . . . . ?
C3 C4 C5 C6 -162.8(4) . . . . ?
N1 C4 C5 C21 178.0(4) . . . . ?
C3 C4 C5 C21 5.8(8) . . . . ?
C4 C5 C6 N2 -5.8(7) . . . . ?
C21 C5 C6 N2 -177.1(4) . . . . ?
C4 C5 C6 C7 163.7(4) . . . . ?
C21 C5 C6 C7 -7.7(5) . . . . ?
N2 C6 C7 C8 0.6(5) . . . . ?
C5 C6 C7 C8 -170.9(4) . . . . ?
N2 C6 C7 C26 178.1(4) . . . . ?
C5 C6 C7 C26 6.5(5) . . . . ?
C6 C7 C8 C9 -2.2(5) . . . . ?
C26 C7 C8 C9 -177.6(7) . . . . ?
C7 C8 C9 C10 -177.9(4) . . . . ?
C7 C8 C9 N2 3.1(5) . . . . ?
N2 C9 C10 C11 -5.6(6) . . . . ?
C8 C9 C10 C11 175.6(4) . . . . ?
N2 C9 C10 C35 173.8(4) . . . . ?
C8 C9 C10 C35 -5.1(6) . . . . ?
C9 C10 C11 N3 3.0(6) . . . . ?
C35 C10 C11 N3 -176.3(3) . . . . ?
C9 C10 C11 C12 -172.4(4) . . . . ?
C35 C10 C11 C12 8.3(6) . . . . ?
N3 C11 C12 C13 -0.8(4) . . . . ?
C10 C11 C12 C13 175.1(4) . . . . ?
C11 C12 C13 C14 -0.2(4) . . . . ?
C11 C12 C13 C49 178.9(6) . . . . ?
C12 C13 C14 N3 1.2(4) . . . . ?
C49 C13 C14 N3 -178.3(3) . . . . ?
C12 C13 C14 C15 178.5(3) . . . . ?
C49 C13 C14 C15 -1.0(4) . . . . ?
N3 C14 C15 C16 11.0(6) . . . . ?
C13 C14 C15 C16 -165.7(4) . . . . ?
N3 C14 C15 C54 -178.8(4) . . . . ?
C13 C14 C15 C54 4.5(4) . . . . ?
C14 C15 C16 N4 -5.3(6) . . . . ?
C54 C15 C16 N4 -172.1(4) . . . . ?
C14 C15 C16 C17 163.3(4) . . . . ?
C54 C15 C16 C17 -3.6(7) . . . . ?
C15 C16 C17 C18 -168.3(4) . . . . ?
N4 C16 C17 C18 1.4(5) . . . . ?
C16 C17 C18 C19 -0.9(5) . . . . ?
C17 C18 C19 N4 0.1(5) . . . . ?
C17 C18 C19 C20 -177.2(5) . . . . ?
N4 C19 C20 C1 -7.0(8) . . . . ?
C18 C19 C20 C1 170.0(5) . . . . ?
N4 C19 C20 N5 173.2(4) . . . . ?
C18 C19 C20 N5 -9.8(7) . . . . ?
N1 C1 C20 C19 4.2(7) . . . . ?
C2 C1 C20 C19 -172.8(5) . . . . ?
N1 C1 C20 N5 -176.0(4) . . . . ?
C2 C1 C20 N5 7.0(7) . . . . ?
C4 C5 C21 C22 18.5(8) . . . . ?
C6 C5 C21 C22 -171.5(4) . . . . ?
C4 C5 C21 C26 -164.1(5) . . . . ?
C6 C5 C21 C26 5.9(5) . . . . ?
C26 C21 C22 C23 2.2(7) . . . . ?
C5 C21 C22 C23 179.3(4) . . . . ?
C21 C22 C23 C24 0.4(7) . . . . ?
C21 C22 C23 C27 -178.3(4) . . . . ?
C22 C23 C24 C25 -2.9(8) . . . . ?
C27 C23 C24 C25 175.9(5) . . . . ?
C23 C24 C25 C26 2.5(8) . . . . ?
C23 C24 C25 C31 -178.8(6) . . . . ?
C24 C25 C26 C21 0.3(7) . . . . ?
C31 C25 C26 C21 -178.4(5) . . . . ?
C24 C25 C26 C7 -177.3(5) . . . . ?
C31 C25 C26 C7 4.0(9) . . . . ?
C22 C21 C26 C25 -2.6(7) . . . . ?
C5 C21 C26 C25 179.7(4) . . . . ?
C22 C21 C26 C7 175.6(4) . . . . ?
C5 C21 C26 C7 -2.1(5) . . . . ?
C8 C7 C26 C25 -9.2(12) . . . . ?
C6 C7 C26 C25 175.4(5) . . . . ?
C8 C7 C26 C21 173.0(7) . . . . ?
C6 C7 C26 C21 -2.4(5) . . . . ?
C24 C23 C27 C30 -55.4(8) . . . . ?
C22 C23 C27 C30 123.4(7) . . . . ?
C24 C23 C27 C28 63.0(7) . . . . ?
C22 C23 C27 C28 -118.2(6) . . . . ?
C24 C23 C27 C67 2.8(8) . . . . ?
C22 C23 C27 C67 -178.4(7) . . . . ?
C24 C23 C27 C29 179.9(7) . . . . ?
C22 C23 C27 C29 -1.4(9) . . . . ?
C24 C23 C27 C68 123.2(7) . . . . ?
C22 C23 C27 C68 -58.1(8) . . . . ?
C24 C23 C27 C69 -117.9(7) . . . . ?
C22 C23 C27 C69 60.9(7) . . . . ?
C24 C25 C31 C34 -118.4(6) . . . . ?
C26 C25 C31 C34 60.2(7) . . . . ?
C24 C25 C31 C33 117.4(6) . . . . ?
C26 C25 C31 C33 -64.0(8) . . . . ?
C24 C25 C31 C32 2.6(9) . . . . ?
C26 C25 C31 C32 -178.8(6) . . . . ?
C9 C10 C35 C36 53.1(5) . . . . ?
C11 C10 C35 C36 -127.6(4) . . . . ?
C9 C10 C35 C40 -123.1(4) . . . . ?
C11 C10 C35 C40 56.2(5) . . . . ?
C40 C35 C36 C37 2.8(6) . . . . ?
C10 C35 C36 C37 -173.4(4) . . . . ?
C35 C36 C37 C38 -1.7(6) . . . . ?
C35 C36 C37 C41 175.5(4) . . . . ?
C36 C37 C38 C39 -0.9(6) . . . . ?
C41 C37 C38 C39 -178.1(4) . . . . ?
C37 C38 C39 C40 2.3(6) . . . . ?
C37 C38 C39 C45 179.8(4) . . . . ?
C38 C39 C40 C35 -1.1(6) . . . . ?
C45 C39 C40 C35 -178.6(4) . . . . ?
C36 C35 C40 C39 -1.3(6) . . . . ?
C10 C35 C40 C39 175.0(4) . . . . ?
C38 C37 C41 C72 125.2(9) . . . . ?
C36 C37 C41 C72 -52.0(9) . . . . ?
C38 C37 C41 C43 -52.5(6) . . . . ?
C36 C37 C41 C43 130.4(5) . . . . ?
C38 C37 C41 C44 -175.0(5) . . . . ?
C36 C37 C41 C44 7.9(6) . . . . ?
C38 C37 C41 C42 68.0(5) . . . . ?
C36 C37 C41 C42 -109.2(5) . . . . ?
C38 C37 C41 C71 -0.8(10) . . . . ?
C36 C37 C41 C71 -178.0(9) . . . . ?
C38 C37 C41 C70 -116.0(7) . . . . ?
C36 C37 C41 C70 66.9(7) . . . . ?
C40 C39 C45 C47 -132.9(5) . . . . ?
C38 C39 C45 C47 49.7(6) . . . . ?
C40 C39 C45 C48 -9.9(7) . . . . ?
C38 C39 C45 C48 172.7(5) . . . . ?
C40 C39 C45 C46 109.5(5) . . . . ?
C38 C39 C45 C46 -68.0(6) . . . . ?
C12 C13 C49 C51 -4.4(9) . . . . ?
C14 C13 C49 C51 174.7(4) . . . . ?
C12 C13 C49 C54 177.8(6) . . . . ?
C14 C13 C49 C54 -3.1(4) . . . . ?
C54 C49 C51 C50 -5.7(5) . . . . ?
C13 C49 C51 C50 176.8(4) . . . . ?
C54 C49 C51 C55 172.6(3) . . . . ?
C13 C49 C51 C55 -5.0(6) . . . . ?
C52 C50 C51 C49 -0.3(6) . . . . ?
C52 C50 C51 C55 -178.7(4) . . . . ?
C51 C50 C52 C53 4.4(6) . . . . ?
C51 C50 C52 C59 -173.6(4) . . . . ?
C50 C52 C53 C54 -2.2(6) . . . . ?
C59 C52 C53 C54 175.9(4) . . . . ?
C52 C53 C54 C49 -3.9(6) . . . . ?
C52 C53 C54 C15 176.6(4) . . . . ?
C51 C49 C54 C53 8.1(5) . . . . ?
C13 C49 C54 C53 -173.8(3) . . . . ?
C51 C49 C54 C15 -172.3(3) . . . . ?
C13 C49 C54 C15 5.8(4) . . . . ?
C16 C15 C54 C53 -18.5(7) . . . . ?
C14 C15 C54 C53 173.2(4) . . . . ?
C16 C15 C54 C49 161.9(4) . . . . ?
C14 C15 C54 C49 -6.4(4) . . . . ?
C49 C51 C55 C56 -58.1(5) . . . . ?
C50 C51 C55 C56 120.1(4) . . . . ?
C49 C51 C55 C58 -176.7(4) . . . . ?
C50 C51 C55 C58 1.5(5) . . . . ?
C49 C51 C55 C57 62.8(5) . . . . ?
C50 C51 C55 C57 -119.0(4) . . . . ?
C50 C52 C59 C61 -120.2(5) . . . . ?
C53 C52 C59 C61 61.8(6) . . . . ?
C50 C52 C59 C60 0.8(6) . . . . ?
C53 C52 C59 C60 -177.2(4) . . . . ?
C50 C52 C59 C62 120.2(4) . . . . ?
C53 C52 C59 C62 -57.8(5) . . . . ?
C20 C1 N1 C4 -174.9(4) . . . . ?
C2 C1 N1 C4 2.5(5) . . . . ?
C20 C1 N1 Ni1 10.0(6) . . . . ?
C2 C1 N1 Ni1 -172.6(3) . . . . ?
C5 C4 N1 C1 -175.3(4) . . . . ?
C3 C4 N1 C1 -1.8(4) . . . . ?
C5 C4 N1 Ni1 -0.3(6) . . . . ?
C3 C4 N1 Ni1 173.2(3) . . . . ?
C5 C6 N2 C9 170.6(5) . . . . ?
C7 C6 N2 C9 1.3(5) . . . . ?
C5 C6 N2 Ni1 -7.5(7) . . . . ?
C7 C6 N2 Ni1 -176.9(3) . . . . ?
C10 C9 N2 C6 178.4(4) . . . . ?
C8 C9 N2 C6 -2.6(5) . . . . ?
C10 C9 N2 Ni1 -3.8(6) . . . . ?
C8 C9 N2 Ni1 175.2(3) . . . . ?
C15 C14 N3 C11 -178.3(4) . . . . ?
C13 C14 N3 C11 -1.6(4) . . . . ?
C15 C14 N3 Ni1 -1.7(6) . . . . ?
C13 C14 N3 Ni1 175.0(3) . . . . ?
C10 C11 N3 C14 -174.7(4) . . . . ?
C12 C11 N3 C14 1.5(4) . . . . ?
C10 C11 N3 Ni1 9.3(6) . . . . ?
C12 C11 N3 Ni1 -174.6(3) . . . . ?
C20 C19 N4 C16 178.2(4) . . . . ?
C18 C19 N4 C16 0.8(5) . . . . ?
C20 C19 N4 Ni1 -4.7(6) . . . . ?
C18 C19 N4 Ni1 177.9(3) . . . . ?
C15 C16 N4 C19 169.1(4) . . . . ?
C17 C16 N4 C19 -1.3(4) . . . . ?
C15 C16 N4 Ni1 -7.9(6) . . . . ?
C17 C16 N4 Ni1 -178.4(3) . . . . ?
C6 N2 Ni1 N3 -172.0(3) . . . . ?
C9 N2 Ni1 N3 10.5(4) . . . . ?
C6 N2 Ni1 N4 -160(3) . . . . ?
C9 N2 Ni1 N4 23(3) . . . . ?
C6 N2 Ni1 N1 11.8(3) . . . . ?
C9 N2 Ni1 N1 -165.7(4) . . . . ?
C14 N3 Ni1 N2 171.3(3) . . . . ?
C11 N3 Ni1 N2 -13.2(4) . . . . ?
C14 N3 Ni1 N4 -8.1(3) . . . . ?
C11 N3 Ni1 N4 167.4(4) . . . . ?
C14 N3 Ni1 N1 -133.1(17) . . . . ?
C11 N3 Ni1 N1 42.3(19) . . . . ?
C19 N4 Ni1 N2 -176(3) . . . . ?
C16 N4 Ni1 N2 1(3) . . . . ?
C19 N4 Ni1 N3 -163.5(3) . . . . ?
C16 N4 Ni1 N3 12.9(3) . . . . ?
C19 N4 Ni1 N1 12.7(3) . . . . ?
C16 N4 Ni1 N1 -170.9(3) . . . . ?
C1 N1 Ni1 N2 165.1(3) . . . . ?
C4 N1 Ni1 N2 -8.9(3) . . . . ?
C1 N1 Ni1 N3 109.7(17) . . . . ?
C4 N1 Ni1 N3 -64.2(19) . . . . ?
C1 N1 Ni1 N4 -15.3(3) . . . . ?
C4 N1 Ni1 N4 170.7(3) . . . . ?
C19 C20 N5 O3 -138.9(12) . . . . ?
C1 C20 N5 O3 41.3(13) . . . . ?
C19 C20 N5 O2 132.8(6) . . . . ?
C1 C20 N5 O2 -47.0(8) . . . . ?
C19 C20 N5 O1 -51.0(7) . . . . ?
C1 C20 N5 O1 129.2(5) . . . . ?
C19 C20 N5 O4 57.2(8) . . . . ?
C1 C20 N5 O4 -122.6(7) . . . . ?
Cl20 Cl20 C77 Cl19 -133(8) 4 . . 4 ?
C77 Cl20 C77 Cl19 -46(5) 4 . . 4 ?
Cl20 Cl20 C77 C77 -87(7) 4 . . 4 ?
C77 Cl20 C77 Cl20 87(7) 4 . . 4 ?
Cl20 Cl20 C77 Cl19 -88(7) 4 . . . ?
C77 Cl20 C77 Cl19 -0.2(15) 4 . . . ?
Cl20 Cl20 C77 Cl18 146(7) 4 . . . ?
C77 Cl20 C77 Cl18 -127(3) 4 . . . ?
C77 Cl19 C77 Cl19 163(4) 4 . . 4 ?
Cl18 Cl19 C77 Cl19 -151(2) 4 . . 4 ?
Cl19 Cl19 C77 C77 -163(4) 4 . . 4 ?
Cl18 Cl19 C77 C77 46(3) 4 . . 4 ?
C77 Cl19 C77 Cl20 0(2) 4 . . . ?
Cl19 Cl19 C77 Cl20 -162(3) 4 . . . ?
Cl18 Cl19 C77 Cl20 46.7(19) 4 . . . ?
C77 Cl19 C77 Cl20 -14.4(18) 4 . . 4 ?
Cl19 Cl19 C77 Cl20 -177(3) 4 . . 4 ?
Cl18 Cl19 C77 Cl20 32.0(19) 4 . . 4 ?
C77 Cl19 C77 Cl18 128(4) 4 . . . ?
Cl19 Cl19 C77 Cl18 -35.0(17) 4 . . . ?
Cl18 Cl19 C77 Cl18 174.1(12) 4 . . . ?
Cl19 Cl18 C77 C77 75.9(12) 4 . . 4 ?
Cl19 Cl18 C77 Cl20 159(2) 4 . . . ?
Cl19 Cl18 C77 Cl20 168(3) 4 . . 4 ?
Cl19 Cl18 C77 Cl19 30.2(13) 4 . . . ?
Cl25 Cl25 C79 Cl24 -155(2) 4 . . . ?
Cl25 Cl25 C79 Cl26 89(2) 4 . . . ?
Cl26 Cl26 C79 Cl24 172.9(19) 4 . . . ?
Cl26 Cl26 C79 Cl25 -70(3) 4 . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        65.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         2.731
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.096
####################################################################### 
# 
# 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_41001fu
_database_code_depnum_ccdc_archive 'CCDC 1433488'
_audit_update_record             
;
2015-10-27 deposited with the CCDC.
2016-03-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        '13,15-phenylene-fused meso-nitroporphyrin'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C124 H138 N10 Ni2 O4, C14 H16'
_chemical_formula_sum            'C138 H154 N10 Ni2 O4'
_chemical_formula_weight         2134.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.734(6)
_cell_length_b                   20.554(8)
_cell_length_c                   20.788(9)
_cell_angle_alpha                90.073(8)
_cell_angle_beta                 103.209(15)
_cell_angle_gamma                109.518(5)
_cell_volume                     5756(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    2590
_cell_measurement_theta_min      25.3
_cell_measurement_theta_max      68.0


_exptl_crystal_description       Prism
_exptl_crystal_colour            Brown
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2280
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8123
_exptl_absorpt_correction_T_max  0.9914
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.8140
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            68526
_diffrn_reflns_av_R_equivalents  0.1359
_diffrn_reflns_av_sigmaI/netI    0.1096
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         6.53
_diffrn_reflns_theta_max         63.50
_reflns_number_total             18297
_reflns_number_gt                12239
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0330P)²+135.7153P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         18297
_refine_ls_number_parameters     1387
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1832
_refine_ls_R_factor_gt           0.1419
_refine_ls_wR_factor_ref         0.3713
_refine_ls_wR_factor_gt          0.3453
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.33411(12) 0.10952(8) 0.77286(8) 0.0190(4) Uani 1 1 d . . .
Ni2 Ni 0.52546(12) 0.18972(8) 0.69826(8) 0.0199(4) Uani 1 1 d . . .
O1 O 0.0256(5) 0.0970(4) 0.5617(4) 0.0310(18) Uani 1 1 d . . .
N1 N 0.4015(6) 0.1626(4) 0.8571(4) 0.0187(18) Uani 1 1 d . . .
N2 N 0.5329(6) 0.0972(5) 0.6768(4) 0.0232(19) Uani 1 1 d . . .
N3 N 0.3965(6) 0.0373(4) 0.7991(4) 0.0191(18) Uani 1 1 d . . .
O2 O 0.1311(5) 0.1981(4) 0.5554(3) 0.0286(17) Uani 1 1 d . . .
O3 O 0.6034(6) 0.3810(4) 0.9049(4) 0.0375(19) Uani 1 1 d . . .
N4 N 0.1062(6) 0.1429(5) 0.5811(4) 0.0238(19) Uani 1 1 d . . .
N5 N 0.4362(6) 0.1835(4) 0.6140(4) 0.0194(18) Uani 1 1 d . . .
N6 N 0.6196(6) 0.1980(4) 0.7833(4) 0.0241(19) Uani 1 1 d . . .
C1 C 0.2148(7) 0.1848(5) 0.6899(5) 0.020(2) Uani 1 1 d . . .
N7 N 0.2791(6) 0.1829(4) 0.7497(4) 0.0197(18) Uani 1 1 d . . .
N8 N 0.2558(6) 0.0534(4) 0.6913(4) 0.0178(17) Uani 1 1 d . . .
N9 N 0.5199(6) 0.2812(4) 0.7152(4) 0.0228(19) Uani 1 1 d . . .
C2 C 0.3944(7) 0.1242(5) 0.5730(5) 0.019(2) Uani 1 1 d . . .
C3 C 0.2470(7) -0.0135(5) 0.6725(5) 0.020(2) Uani 1 1 d . . .
C4 C 0.6484(7) 0.2495(5) 0.8343(5) 0.023(2) Uani 1 1 d . . .
C5 C 0.2694(7) -0.1272(5) 0.6837(5) 0.021(2) Uani 1 1 d . . .
C6 C 0.6705(7) 0.1543(5) 0.8052(5) 0.024(2) Uani 1 1 d . . .
N10 N 0.6610(7) 0.3596(5) 0.8856(4) 0.028(2) Uani 1 1 d . . .
C7 C 0.4696(7) 0.1454(5) 0.9023(5) 0.021(2) Uani 1 1 d . . .
C8 C 0.2874(7) 0.0627(5) 0.4747(5) 0.021(2) Uani 1 1 d . . .
C9 C 0.3986(7) 0.2217(5) 0.8856(5) 0.020(2) Uani 1 1 d . . .
C10 C 0.7525(7) -0.1121(5) 0.8583(5) 0.024(2) Uani 1 1 d . . .
C11 C 0.9142(7) 0.0751(5) 0.8400(5) 0.021(2) Uani 1 1 d . . .
C12 C 0.1519(7) 0.0157(5) 0.5867(5) 0.024(2) Uani 1 1 d . . .
H1 H 0.1093 0.0158 0.5449 0.029 Uiso 1 1 calc R . .
C13 C 0.1936(7) 0.0709(5) 0.6381(5) 0.020(2) Uani 1 1 d . . .
O4 O 0.7514(6) 0.3804(4) 0.9114(4) 0.042(2) Uani 1 1 d . . .
C14 C 0.2903(7) 0.4265(5) 0.4861(5) 0.024(2) Uani 1 1 d . . .
H2 H 0.2628 0.4559 0.4591 0.029 Uiso 1 1 calc R . .
C15 C 0.8414(7) 0.1018(5) 0.8132(5) 0.021(2) Uani 1 1 d . . .
H3 H 0.8604 0.1490 0.8035 0.025 Uiso 1 1 calc R . .
C16 C 0.4654(7) 0.2400(5) 0.9510(5) 0.023(2) Uani 1 1 d . . .
H4 H 0.4766 0.2788 0.9805 0.028 Uiso 1 1 calc R . .
C17 C 0.3276(8) 0.1972(5) 0.5184(5) 0.024(2) Uani 1 1 d . . .
H5 H 0.2913 0.2182 0.4867 0.029 Uiso 1 1 calc R . .
C18 C 0.2881(7) 0.2404(5) 0.7873(5) 0.021(2) Uani 1 1 d . . .
C19 C 0.3946(7) 0.3576(5) 0.5050(5) 0.024(2) Uani 1 1 d . . .
H6 H 0.4391 0.3392 0.4914 0.029 Uiso 1 1 calc R . .
C20 C 0.2140(7) -0.2663(6) 0.6438(5) 0.025(2) Uani 1 1 d . . .
H7 H 0.1953 -0.3143 0.6311 0.030 Uiso 1 1 calc R . .
C21 C 0.1564(7) 0.0764(5) 0.3753(5) 0.025(2) Uani 1 1 d . . .
C22 C 0.6216(7) 0.3070(5) 0.8284(5) 0.022(2) Uani 1 1 d . . .
C23 C 0.3683(7) -0.0274(5) 0.7680(5) 0.020(2) Uani 1 1 d . . .
C24 C 0.4808(7) 0.0500(5) 0.6218(5) 0.018(2) Uani 1 1 d . . .
C25 C 0.2682(8) 0.4131(5) 0.5475(6) 0.028(2) Uani 1 1 d . . .
C26 C 0.1832(7) -0.0362(5) 0.6078(5) 0.023(2) Uani 1 1 d . . .
H8 H 0.1663 -0.0799 0.5842 0.027 Uiso 1 1 calc R . .
C27 C 0.7144(8) 0.2361(6) 0.8903(5) 0.027(2) Uani 1 1 d . . .
H9 H 0.7429 0.2631 0.9317 0.033 Uiso 1 1 calc R . .
C28 C 0.4172(7) 0.2965(5) 0.6076(5) 0.023(2) Uani 1 1 d . . .
C29 C 0.7398(8) 0.0623(6) 0.7997(5) 0.027(2) Uani 1 1 d . . .
C30 C 0.3739(7) 0.3437(5) 0.5656(5) 0.025(2) Uani 1 1 d . . .
C31 C 0.1780(7) 0.1332(5) 0.6391(5) 0.020(2) Uani 1 1 d . . .
C32 C 0.3952(7) 0.2297(5) 0.5814(5) 0.024(2) Uani 1 1 d . . .
C33 C 0.4670(7) 0.0372(5) 0.8568(5) 0.019(2) Uani 1 1 d . . .
C34 C 0.7845(7) -0.0371(5) 0.8412(5) 0.022(2) Uani 1 1 d . . .
C35 C 0.5950(7) 0.0085(5) 0.6741(5) 0.024(2) Uani 1 1 d . . .
H10 H 0.6359 -0.0188 0.6865 0.029 Uiso 1 1 calc R . .
C36 C 0.1992(8) -0.1570(6) 0.4202(5) 0.025(2) Uani 1 1 d . . .
C37 C 0.3374(7) 0.0200(5) 0.5120(5) 0.019(2) Uani 1 1 d . . .
C38 C 0.8022(7) 0.0669(6) 1.0754(5) 0.023(2) Uani 1 1 d . . .
C39 C 0.3761(7) 0.3871(5) 0.8648(5) 0.023(2) Uani 1 1 d . . .
H11 H 0.4087 0.3914 0.8298 0.027 Uiso 1 1 calc R . .
C40 C 0.5205(7) -0.0034(5) 0.6194(5) 0.024(2) Uani 1 1 d . . .
H12 H 0.4989 -0.0404 0.5858 0.028 Uiso 1 1 calc R . .
C41 C 0.3094(7) -0.0488(6) 0.4944(5) 0.024(2) Uani 1 1 d . . .
H13 H 0.3413 -0.0765 0.5206 0.029 Uiso 1 1 calc R . .
C42 C 0.5573(8) 0.3912(6) 0.7643(6) 0.030(3) Uani 1 1 d . . .
H14 H 0.5831 0.4295 0.7968 0.036 Uiso 1 1 calc R . .
C43 C 0.2817(8) 0.3736(6) 0.9690(6) 0.030(3) Uani 1 1 d . . .
C44 C 0.7226(7) 0.1004(6) 1.0527(5) 0.022(2) Uani 1 1 d . . .
C45 C 0.3744(8) 0.4090(6) 0.3952(5) 0.028(2) Uani 1 1 d . . .
C46 C 0.3392(8) 0.3221(5) 0.8886(5) 0.025(2) Uani 1 1 d . . .
C47 C 0.5060(7) 0.0919(5) 0.9061(5) 0.021(2) Uani 1 1 d . . .
C48 C 0.2948(8) 0.3162(6) 0.9410(6) 0.029(3) Uani 1 1 d . . .
H15 H 0.2726 0.2726 0.9584 0.035 Uiso 1 1 calc R . .
C49 C 0.6015(7) 0.0697(5) 0.7101(5) 0.021(2) Uani 1 1 d . . .
C50 C 0.6616(8) 0.2573(5) 1.1043(5) 0.023(2) Uani 1 1 d . . .
C51 C 0.3262(7) 0.1319(5) 0.5136(5) 0.021(2) Uani 1 1 d . . .
C52 C 0.1731(8) -0.1717(5) 0.6810(5) 0.024(2) Uani 1 1 d . . .
H16 H 0.1273 -0.1539 0.6935 0.029 Uiso 1 1 calc R . .
C53 C 0.4828(7) -0.0266(5) 0.8605(5) 0.022(2) Uani 1 1 d . . .
H17 H 0.5276 -0.0387 0.8948 0.027 Uiso 1 1 calc R . .
C54 C 0.5674(8) 0.3251(5) 0.7715(5) 0.024(2) Uani 1 1 d . . .
C55 C 0.5611(8) 0.2476(6) 1.1209(5) 0.026(2) Uani 1 1 d . . .
H18 H 0.5659 0.2895 1.1460 0.039 Uiso 1 1 calc R . .
H19 H 0.5444 0.2079 1.1474 0.039 Uiso 1 1 calc R . .
H20 H 0.5093 0.2393 1.0796 0.039 Uiso 1 1 calc R . .
C56 C 0.1432(7) -0.2417(6) 0.6601(5) 0.025(2) Uani 1 1 d . . .
C57 C 0.6922(8) 0.3198(5) 1.0642(5) 0.027(2) Uani 1 1 d . . .
H21 H 0.6969 0.3616 1.0894 0.040 Uiso 1 1 calc R . .
H22 H 0.6425 0.3126 1.0221 0.040 Uiso 1 1 calc R . .
H23 H 0.7568 0.3252 1.0555 0.040 Uiso 1 1 calc R . .
C58 C 0.7509(7) -0.0107(5) 1.0806(5) 0.024(2) Uani 1 1 d . . .
H24 H 0.7060 -0.0320 1.0377 0.035 Uiso 1 1 calc R . .
H25 H 0.7129 -0.0166 1.1145 0.035 Uiso 1 1 calc R . .
H26 H 0.8011 -0.0329 1.0929 0.035 Uiso 1 1 calc R . .
C59 C 0.4214(8) -0.0676(6) 0.8053(5) 0.026(2) Uani 1 1 d . . .
H27 H 0.4150 -0.1140 0.7938 0.031 Uiso 1 1 calc R . .
C60 C 0.7230(8) -0.1135(5) 0.9249(5) 0.025(2) Uani 1 1 d . . .
H28 H 0.7021 -0.1612 0.9375 0.038 Uiso 1 1 calc R . .
H29 H 0.6680 -0.0958 0.9204 0.038 Uiso 1 1 calc R . .
H30 H 0.7799 -0.0844 0.9592 0.038 Uiso 1 1 calc R . .
C61 C 0.8716(8) 0.0983(6) 1.1426(5) 0.032(3) Uani 1 1 d . . .
H31 H 0.9055 0.1478 1.1403 0.048 Uiso 1 1 calc R . .
H32 H 0.9209 0.0752 1.1544 0.048 Uiso 1 1 calc R . .
H33 H 0.8332 0.0920 1.1762 0.048 Uiso 1 1 calc R . .
C62 C 0.5822(7) 0.1063(5) 0.9700(5) 0.021(2) Uani 1 1 d . . .
C63 C 0.2128(7) 0.0336(6) 0.4176(5) 0.021(2) Uani 1 1 d . . .
C64 C 0.3361(7) -0.1538(5) 0.6658(5) 0.021(2) Uani 1 1 d . . .
H34 H 0.4016 -0.1236 0.6676 0.025 Uiso 1 1 calc R . .
C65 C 0.4767(8) 0.3200(5) 0.6711(5) 0.024(2) Uani 1 1 d . . .
C66 C 1.0767(7) 0.0914(6) 0.8125(5) 0.026(2) Uani 1 1 d . . .
H35 H 1.0458 0.0930 0.7658 0.040 Uiso 1 1 calc R . .
H36 H 1.0698 0.0434 0.8214 0.040 Uiso 1 1 calc R . .
H37 H 1.1472 0.1198 0.8223 0.040 Uiso 1 1 calc R . .
C67 C 0.6676(7) 0.0960(5) 0.7715(5) 0.023(2) Uani 1 1 d . . .
C68 C 0.5091(7) 0.1910(5) 0.9619(5) 0.023(2) Uani 1 1 d . . .
C69 C 0.3094(8) -0.2240(6) 0.6453(5) 0.026(2) Uani 1 1 d . . .
C70 C 0.3113(7) 0.3724(5) 0.5870(5) 0.024(2) Uani 1 1 d . . .
H38 H 0.2983 0.3638 0.6295 0.028 Uiso 1 1 calc R . .
C71 C 1.0259(7) 0.1191(6) 0.8560(5) 0.025(2) Uani 1 1 d . . .
C72 C 0.2323(8) -0.0794(6) 0.4368(5) 0.025(2) Uani 1 1 d . . .
C73 C 0.0816(8) 0.0335(6) 0.3137(5) 0.032(3) Uani 1 1 d . . .
H39 H 0.0315 -0.0052 0.3273 0.048 Uiso 1 1 calc R . .
H40 H 0.1162 0.0154 0.2870 0.048 Uiso 1 1 calc R . .
H41 H 0.0493 0.0627 0.2875 0.048 Uiso 1 1 calc R . .
C74 C 0.1893(8) -0.0369(6) 0.4002(5) 0.025(2) Uani 1 1 d . . .
H42 H 0.1404 -0.0568 0.3604 0.031 Uiso 1 1 calc R . .
C75 C 0.1830(7) 0.2431(5) 0.6929(5) 0.024(2) Uani 1 1 d . . .
H43 H 0.1385 0.2554 0.6586 0.029 Uiso 1 1 calc R . .
C76 C 0.6625(8) -0.1590(6) 0.8061(6) 0.032(3) Uani 1 1 d . . .
H44 H 0.6444 -0.2067 0.8190 0.048 Uiso 1 1 calc R . .
H45 H 0.6791 -0.1577 0.7630 0.048 Uiso 1 1 calc R . .
H46 H 0.6064 -0.1427 0.8030 0.048 Uiso 1 1 calc R . .
C77 C 0.8638(8) 0.0766(6) 1.0215(6) 0.032(3) Uani 1 1 d . . .
H47 H 0.8191 0.0559 0.9783 0.048 Uiso 1 1 calc R . .
H48 H 0.9134 0.0538 1.0336 0.048 Uiso 1 1 calc R . .
H49 H 0.8974 0.1261 1.0187 0.048 Uiso 1 1 calc R . .
C78 C 1.0408(7) 0.1946(5) 0.8434(6) 0.030(3) Uani 1 1 d . . .
H50 H 1.0081 0.2132 0.8711 0.045 Uiso 1 1 calc R . .
H51 H 1.0120 0.1976 0.7966 0.045 Uiso 1 1 calc R . .
H52 H 1.1120 0.2216 0.8544 0.045 Uiso 1 1 calc R . .
C79 C 0.3845(8) -0.2548(6) 0.6268(6) 0.028(2) Uani 1 1 d . . .
C80 C 0.7129(7) -0.0066(5) 0.8147(5) 0.024(2) Uani 1 1 d . . .
H53 H 0.6445 -0.0337 0.8069 0.029 Uiso 1 1 calc R . .
C81 C 0.5024(8) 0.3882(5) 0.7006(6) 0.029(2) Uani 1 1 d . . .
H54 H 0.4848 0.4250 0.6800 0.035 Uiso 1 1 calc R . .
C82 C 0.2861(8) -0.1800(6) 0.4151(6) 0.032(3) Uani 1 1 d . . .
H55 H 0.2621 -0.2302 0.4044 0.048 Uiso 1 1 calc R . .
H56 H 0.3359 -0.1679 0.4576 0.048 Uiso 1 1 calc R . .
H57 H 0.3161 -0.1565 0.3802 0.048 Uiso 1 1 calc R . .
C83 C 0.6507(7) 0.0739(5) 0.9929(5) 0.021(2) Uani 1 1 d . . .
H58 H 0.6490 0.0342 0.9685 0.025 Uiso 1 1 calc R . .
C84 C 0.4012(9) 0.5162(6) 0.8667(6) 0.034(3) Uani 1 1 d . . .
C85 C 0.5853(7) 0.1657(5) 1.0046(5) 0.021(2) Uani 1 1 d . . .
C86 C 0.3153(8) 0.4356(6) 0.9437(6) 0.035(3) Uani 1 1 d . . .
H59 H 0.3049 0.4744 0.9614 0.042 Uiso 1 1 calc R . .
C87 C 0.4079(7) 0.0623(5) 0.5722(5) 0.022(2) Uani 1 1 d . . .
C88 C 0.8852(8) 0.0050(5) 0.8525(5) 0.025(2) Uani 1 1 d . . .
H60 H 0.9349 -0.0147 0.8692 0.029 Uiso 1 1 calc R . .
C89 C 0.3527(7) 0.3976(5) 0.4629(5) 0.026(2) Uani 1 1 d . . .
C90 C 0.3417(7) 0.2596(5) 0.8539(5) 0.023(2) Uani 1 1 d . . .
C91 C 0.7227(7) 0.1578(5) 1.0879(5) 0.024(2) Uani 1 1 d . . .
H61 H 0.7708 0.1746 1.1287 0.029 Uiso 1 1 calc R . .
C92 C 0.7280(7) 0.1777(5) 0.8729(5) 0.025(2) Uani 1 1 d . . .
H62 H 0.7681 0.1556 0.9001 0.030 Uiso 1 1 calc R . .
C93 C 0.1014(8) 0.1041(6) 0.4161(5) 0.029(3) Uani 1 1 d . . .
H63 H 0.0538 0.0653 0.4315 0.043 Uiso 1 1 calc R . .
H64 H 0.0660 0.1310 0.3887 0.043 Uiso 1 1 calc R . .
H65 H 0.1492 0.1339 0.4545 0.043 Uiso 1 1 calc R . .
C94 C 0.1983(8) 0.4439(6) 0.5719(5) 0.029(2) Uani 1 1 d . . .
C95 C 1.0730(8) 0.1170(6) 0.9293(5) 0.026(2) Uani 1 1 d . . .
H66 H 1.0393 0.1349 0.9568 0.038 Uiso 1 1 calc R . .
H67 H 1.1434 0.1457 0.9395 0.038 Uiso 1 1 calc R . .
H68 H 1.0664 0.0691 0.9385 0.038 Uiso 1 1 calc R . .
C96 C 0.3657(8) 0.4448(6) 0.8915(6) 0.030(3) Uani 1 1 d . . .
C97 C 0.4569(9) 0.5708(6) 0.9249(6) 0.035(3) Uani 1 1 d . . .
H69 H 0.4796 0.6166 0.9081 0.052 Uiso 1 1 calc R . .
H70 H 0.5143 0.5603 0.9503 0.052 Uiso 1 1 calc R . .
H71 H 0.4126 0.5708 0.9536 0.052 Uiso 1 1 calc R . .
C98 C 0.6542(7) 0.1925(5) 1.0656(5) 0.020(2) Uani 1 1 d . . .
C99 C 0.0348(8) -0.2897(5) 0.6540(5) 0.027(2) Uani 1 1 d . . .
C100 C 0.3371(9) 0.3392(7) 0.3555(6) 0.038(3) Uani 1 1 d . . .
H72 H 0.3504 0.3457 0.3115 0.058 Uiso 1 1 calc R . .
H73 H 0.2654 0.3177 0.3509 0.058 Uiso 1 1 calc R . .
H74 H 0.3712 0.3093 0.3786 0.058 Uiso 1 1 calc R . .
C101 C 0.3351(9) -0.3026(6) 0.5633(6) 0.035(3) Uani 1 1 d . . .
H75 H 0.3168 -0.2759 0.5267 0.052 Uiso 1 1 calc R . .
H76 H 0.2754 -0.3391 0.5692 0.052 Uiso 1 1 calc R . .
H77 H 0.3814 -0.3237 0.5531 0.052 Uiso 1 1 calc R . .
C102 C 0.7398(8) 0.2728(6) 1.1711(5) 0.033(3) Uani 1 1 d . . .
H78 H 0.7418 0.3149 1.1944 0.049 Uiso 1 1 calc R . .
H79 H 0.8052 0.2794 1.1631 0.049 Uiso 1 1 calc R . .
H80 H 0.7222 0.2338 1.1984 0.049 Uiso 1 1 calc R . .
C103 C 0.4864(8) 0.4425(6) 0.4022(6) 0.031(3) Uani 1 1 d . . .
H81 H 0.4995 0.4497 0.3581 0.046 Uiso 1 1 calc R . .
H82 H 0.5204 0.4121 0.4244 0.046 Uiso 1 1 calc R . .
H83 H 0.5109 0.4873 0.4284 0.046 Uiso 1 1 calc R . .
C104 C 0.1518(9) 0.4823(6) 0.5204(6) 0.036(3) Uani 1 1 d . . .
H84 H 0.1086 0.5008 0.5385 0.055 Uiso 1 1 calc R . .
H85 H 0.1124 0.4505 0.4811 0.055 Uiso 1 1 calc R . .
H86 H 0.2040 0.5205 0.5082 0.055 Uiso 1 1 calc R . .
C105 C 0.2976(7) -0.0536(5) 0.7091(5) 0.024(2) Uani 1 1 d . . .
C106 C 0.2272(8) 0.2768(6) 0.7526(5) 0.028(2) Uani 1 1 d . . .
H87 H 0.2197 0.3173 0.7691 0.033 Uiso 1 1 calc R . .
C107 C 0.1524(8) -0.1945(6) 0.4764(6) 0.030(2) Uani 1 1 d . . .
H88 H 0.1301 -0.2447 0.4663 0.045 Uiso 1 1 calc R . .
H89 H 0.0956 -0.1808 0.4792 0.045 Uiso 1 1 calc R . .
H90 H 0.2022 -0.1813 0.5188 0.045 Uiso 1 1 calc R . .
C108 C 0.2259(9) 0.3635(6) 1.0254(7) 0.041(3) Uani 1 1 d . . .
C109 C 0.4132(9) -0.2955(6) 0.6838(6) 0.037(3) Uani 1 1 d . . .
H91 H 0.3535 -0.3316 0.6903 0.056 Uiso 1 1 calc R . .
H92 H 0.4455 -0.2642 0.7244 0.056 Uiso 1 1 calc R . .
H93 H 0.4591 -0.3169 0.6737 0.056 Uiso 1 1 calc R . .
C110 C 0.2324(8) 0.1358(6) 0.3502(6) 0.030(3) Uani 1 1 d . . .
H94 H 0.2824 0.1649 0.3881 0.045 Uiso 1 1 calc R . .
H95 H 0.1983 0.1639 0.3235 0.045 Uiso 1 1 calc R . .
H96 H 0.2650 0.1165 0.3229 0.045 Uiso 1 1 calc R . .
C111 C 0.4666(11) 0.5203(6) 0.8188(7) 0.047(3) Uani 1 1 d . . .
H97 H 0.4874 0.5672 0.8042 0.071 Uiso 1 1 calc R . .
H98 H 0.4292 0.4869 0.7802 0.071 Uiso 1 1 calc R . .
H99 H 0.5253 0.5094 0.8411 0.071 Uiso 1 1 calc R . .
C112 C 0.3053(11) 0.5302(7) 0.8266(6) 0.045(3) Uani 1 1 d . . .
H100 H 0.3249 0.5759 0.8094 0.068 Uiso 1 1 calc R . .
H101 H 0.2615 0.5289 0.8561 0.068 Uiso 1 1 calc R . .
H102 H 0.2702 0.4945 0.7897 0.068 Uiso 1 1 calc R . .
C113 C 0.2593(8) 0.4968(6) 0.6325(6) 0.036(3) Uani 1 1 d . . .
H103 H 0.2912 0.4738 0.6673 0.054 Uiso 1 1 calc R . .
H104 H 0.2150 0.5150 0.6496 0.054 Uiso 1 1 calc R . .
H105 H 0.3102 0.5350 0.6190 0.054 Uiso 1 1 calc R . .
C114 C 0.0285(10) -0.3636(6) 0.6697(7) 0.047(3) Uani 1 1 d . . .
H106 H 0.0591 -0.3819 0.6402 0.070 Uiso 1 1 calc R . .
H107 H -0.0413 -0.3930 0.6630 0.070 Uiso 1 1 calc R . .
H108 H 0.0636 -0.3632 0.7159 0.070 Uiso 1 1 calc R . .
C115 C 0.8366(8) -0.1417(6) 0.8661(7) 0.039(3) Uani 1 1 d . . .
H109 H 0.8132 -0.1899 0.8773 0.059 Uiso 1 1 calc R . .
H110 H 0.8930 -0.1142 0.9017 0.059 Uiso 1 1 calc R . .
H111 H 0.8575 -0.1401 0.8245 0.059 Uiso 1 1 calc R . .
C116 C 0.2311(10) 0.4344(7) 1.0540(7) 0.046(3) Uani 1 1 d . . .
H112 H 0.3005 0.4628 1.0733 0.070 Uiso 1 1 calc R . .
H113 H 0.1939 0.4274 1.0884 0.070 Uiso 1 1 calc R . .
H114 H 0.2022 0.4581 1.0184 0.070 Uiso 1 1 calc R . .
C117 C 0.9545(13) 0.6417(10) 0.8465(8) 0.074(5) Uani 1 1 d . . .
H115 H 0.9683 0.6903 0.8502 0.089 Uiso 1 1 calc R . .
C118 C 0.4774(8) -0.1976(6) 0.6159(6) 0.035(3) Uani 1 1 d . . .
H116 H 0.4579 -0.1717 0.5789 0.052 Uiso 1 1 calc R . .
H117 H 0.5237 -0.2187 0.6058 0.052 Uiso 1 1 calc R . .
H118 H 0.5097 -0.1660 0.6562 0.052 Uiso 1 1 calc R . .
C119 C 0.2756(12) 0.3290(7) 1.0818(8) 0.060(4) Uani 1 1 d . . .
H119 H 0.3450 0.3585 1.0993 0.090 Uiso 1 1 calc R . .
H120 H 0.2730 0.2838 1.0646 0.090 Uiso 1 1 calc R . .
H121 H 0.2404 0.3227 1.1173 0.090 Uiso 1 1 calc R . .
C120 C 0.3245(9) 0.4559(6) 0.3560(6) 0.037(3) Uani 1 1 d . . .
H122 H 0.3412 0.4612 0.3128 0.055 Uiso 1 1 calc R . .
H123 H 0.3480 0.5015 0.3806 0.055 Uiso 1 1 calc R . .
H124 H 0.2524 0.4352 0.3493 0.055 Uiso 1 1 calc R . .
C121 C -0.0136(9) -0.2630(7) 0.7005(7) 0.045(3) Uani 1 1 d . . .
H125 H -0.0822 -0.2942 0.6951 0.068 Uiso 1 1 calc R . .
H126 H -0.0134 -0.2165 0.6899 0.068 Uiso 1 1 calc R . .
H127 H 0.0235 -0.2610 0.7465 0.068 Uiso 1 1 calc R . .
C122 C 0.1172(9) 0.3863(7) 0.5935(7) 0.044(3) Uani 1 1 d . . .
H128 H 0.1478 0.3611 0.6266 0.066 Uiso 1 1 calc R . .
H129 H 0.0748 0.3543 0.5550 0.066 Uiso 1 1 calc R . .
H130 H 0.0770 0.4066 0.6129 0.066 Uiso 1 1 calc R . .
C123 C 0.1201(9) -0.1817(6) 0.3541(5) 0.034(3) Uani 1 1 d . . .
H131 H 0.1010 -0.2320 0.3458 0.051 Uiso 1 1 calc R . .
H132 H 0.1475 -0.1589 0.3179 0.051 Uiso 1 1 calc R . .
H133 H 0.0617 -0.1700 0.3564 0.051 Uiso 1 1 calc R . .
C124 C 0.8246(13) 0.3269(8) 0.7352(8) 0.060(4) Uani 1 1 d . . .
H134 H 0.7598 0.2960 0.7345 0.072 Uiso 1 1 calc R . .
C125 C 0.8728(14) 0.6014(10) 0.7979(8) 0.075(5) Uani 1 1 d . . .
H135 H 0.8332 0.6220 0.7681 0.090 Uiso 1 1 calc R . .
C126 C 0.8506(13) 0.5295(9) 0.7943(7) 0.062(4) Uani 1 1 d . . .
H136 H 0.7935 0.5002 0.7631 0.074 Uiso 1 1 calc R . .
C127 C 0.9116(12) 0.5021(9) 0.8357(7) 0.060(4) Uani 1 1 d . . .
H137 H 0.8978 0.4535 0.8314 0.072 Uiso 1 1 calc R . .
C128 C 1.0127(12) 0.6166(10) 0.8869(9) 0.069(5) Uani 1 1 d . . .
H138 H 1.0685 0.6468 0.9185 0.083 Uiso 1 1 calc R . .
C129 C -0.0223(9) -0.2883(9) 0.5824(6) 0.057(4) Uani 1 1 d . . .
H139 H 0.0074 -0.3053 0.5514 0.085 Uiso 1 1 calc R . .
H140 H -0.0189 -0.2407 0.5741 0.085 Uiso 1 1 calc R . .
H141 H -0.0919 -0.3180 0.5761 0.085 Uiso 1 1 calc R . .
C130 C 0.9327(11) 0.4187(8) 0.6901(8) 0.063(4) Uani 1 1 d . . .
H142 H 0.9435 0.4531 0.6595 0.075 Uiso 1 1 calc R . .
C131 C 0.8362(12) 0.3735(8) 0.6907(8) 0.055(4) Uani 1 1 d . . .
C132 C 0.1190(12) 0.3201(9) 0.9968(9) 0.075(5) Uani 1 1 d . . .
H143 H 0.1151 0.2749 0.9790 0.113 Uiso 1 1 calc R . .
H144 H 0.0896 0.3435 0.9612 0.113 Uiso 1 1 calc R . .
H145 H 0.0826 0.3138 1.0317 0.113 Uiso 1 1 calc R . .
C133 C 1.0105(15) 0.4095(13) 0.7371(11) 0.099(7) Uani 1 1 d . . .
H146 H 1.0763 0.4373 0.7364 0.119 Uiso 1 1 calc R . .
C134 C 0.9927(12) 0.5425(12) 0.8839(8) 0.077(6) Uani 1 1 d . . .
C135 C 0.9069(16) 0.3225(10) 0.7835(10) 0.078(5) Uani 1 1 d . . .
H147 H 0.8970 0.2901 0.8161 0.093 Uiso 1 1 calc R . .
C136 C 0.9988(18) 0.3640(13) 0.7833(10) 0.090(6) Uani 1 1 d . . .
H148 H 1.0546 0.3613 0.8152 0.108 Uiso 1 1 calc R . .
C137 C 0.7502(14) 0.3797(10) 0.6378(11) 0.093(7) Uani 1 1 d . . .
H149 H 0.7753 0.4171 0.6103 0.140 Uiso 1 1 calc R . .
H150 H 0.7031 0.3902 0.6590 0.140 Uiso 1 1 calc R . .
H151 H 0.7166 0.3359 0.6099 0.140 Uiso 1 1 calc R . .
C138 C 1.0565(19) 0.5100(15) 0.9303(11) 0.123(10) Uani 1 1 d . . .
H152 H 1.1099 0.5462 0.9611 0.185 Uiso 1 1 calc R . .
H153 H 1.0852 0.4856 0.9046 0.185 Uiso 1 1 calc R . .
H154 H 1.0158 0.4771 0.9553 0.185 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 N1 1.929(8) . ?
Ni1 N8 1.936(8) . ?
Ni1 N7 1.950(8) . ?
Ni1 N3 2.008(8) . ?
Ni2 N5 1.911(8) . ?
Ni2 N9 1.945(9) . ?
Ni2 N6 1.949(8) . ?
Ni2 N2 1.997(9) . ?
O1 N4 1.222(11) . ?
N1 C7 1.350(12) . ?
N1 C9 1.369(13) . ?
N2 C49 1.372(12) . ?
N2 C24 1.393(12) . ?
N3 C23 1.365(13) . ?
N3 C33 1.396(12) . ?
O2 N4 1.234(11) . ?
O3 N10 1.215(12) . ?
N4 C31 1.472(12) . ?
N5 C2 1.358(13) . ?
N5 C32 1.387(12) . ?
N6 C6 1.369(13) . ?
N6 C4 1.384(13) . ?
C1 N7 1.390(12) . ?
C1 C31 1.373(14) . ?
C1 C75 1.429(14) . ?
N7 C18 1.367(13) . ?
N8 C3 1.385(13) . ?
N8 C13 1.396(12) . ?
N9 C54 1.370(13) . ?
N9 C65 1.397(12) . ?
C2 C87 1.354(14) . ?
C2 C51 1.448(13) . ?
C3 C105 1.404(14) . ?
C3 C26 1.428(14) . ?
C4 C22 1.362(14) . ?
C4 C27 1.428(14) . ?
C5 C64 1.389(14) . ?
C5 C52 1.395(14) . ?
C5 C105 1.489(14) . ?
C6 C67 1.369(15) . ?
C6 C92 1.454(14) . ?
N10 O4 1.239(12) . ?
N10 C22 1.478(13) . ?
C7 C47 1.370(14) . ?
C7 C68 1.433(14) . ?
C8 C63 1.391(13) . ?
C8 C37 1.445(13) . ?
C8 C51 1.499(14) . ?
C9 C90 1.388(14) . ?
C9 C16 1.449(13) . ?
C10 C115 1.531(14) . ?
C10 C76 1.533(14) . ?
C10 C34 1.522(14) . ?
C10 C60 1.542(15) . ?
C11 C15 1.372(14) . ?
C11 C88 1.404(14) . ?
C11 C71 1.546(14) . ?
C12 C26 1.334(14) . ?
C12 C13 1.428(14) . ?
C12 H1 0.9500 . ?
C13 C31 1.376(14) . ?
C14 C25 1.393(15) . ?
C14 C89 1.413(15) . ?
C14 H2 0.9500 . ?
C15 C29 1.405(14) . ?
C15 H3 0.9500 . ?
C16 C68 1.361(14) . ?
C16 H4 0.9500 . ?
C17 C51 1.339(14) . ?
C17 C32 1.453(14) . ?
C17 H5 0.9500 . ?
C18 C90 1.410(14) . ?
C18 C106 1.427(14) . ?
C19 C30 1.372(15) . ?
C19 C89 1.383(14) . ?
C19 H6 0.9500 . ?
C20 C69 1.376(15) . ?
C20 C56 1.405(15) . ?
C20 H7 0.9500 . ?
C21 C93 1.525(15) . ?
C21 C73 1.527(14) . ?
C21 C110 1.540(15) . ?
C21 C63 1.547(13) . ?
C22 C54 1.393(14) . ?
C23 C105 1.383(14) . ?
C23 C59 1.434(14) . ?
C24 C87 1.399(13) . ?
C24 C40 1.410(14) . ?
C25 C70 1.379(14) . ?
C25 C94 1.546(16) . ?
C26 H8 0.9500 . ?
C27 C92 1.343(15) . ?
C27 H9 0.9500 . ?
C28 C32 1.380(15) . ?
C28 C65 1.389(14) . ?
C28 C30 1.508(13) . ?
C29 C80 1.395(15) . ?
C29 C67 1.471(14) . ?
C30 C70 1.395(15) . ?
C33 C47 1.393(14) . ?
C33 C53 1.406(14) . ?
C34 C80 1.410(14) . ?
C34 C88 1.410(15) . ?
C35 C40 1.344(14) . ?
C35 C49 1.426(15) . ?
C35 H10 0.9500 . ?
C36 C72 1.517(15) . ?
C36 C82 1.529(15) . ?
C36 C123 1.542(14) . ?
C36 C107 1.564(15) . ?
C37 C41 1.358(15) . ?
C37 C87 1.484(14) . ?
C38 C58 1.535(15) . ?
C38 C61 1.521(14) . ?
C38 C44 1.536(13) . ?
C38 C77 1.571(16) . ?
C39 C96 1.378(15) . ?
C39 C46 1.402(15) . ?
C39 H11 0.9500 . ?
C40 H12 0.9500 . ?
C41 C72 1.420(14) . ?
C41 H13 0.9500 . ?
C42 C81 1.375(15) . ?
C42 C54 1.420(14) . ?
C42 H14 0.9500 . ?
C43 C86 1.359(17) . ?
C43 C48 1.403(15) . ?
C43 C108 1.554(17) . ?
C44 C91 1.387(15) . ?
C44 C83 1.406(14) . ?
C45 C89 1.516(16) . ?
C45 C100 1.518(16) . ?
C45 C120 1.528(14) . ?
C45 C103 1.533(15) . ?
C46 C48 1.379(16) . ?
C46 C90 1.489(14) . ?
C47 C62 1.486(13) . ?
C48 H15 0.9500 . ?
C49 C67 1.397(14) . ?
C50 C98 1.516(14) . ?
C50 C57 1.528(14) . ?
C50 C55 1.544(15) . ?
C50 C102 1.543(14) . ?
C52 C56 1.393(15) . ?
C52 H16 0.9500 . ?
C53 C59 1.364(14) . ?
C53 H17 0.9500 . ?
C55 H18 0.9800 . ?
C55 H19 0.9800 . ?
C55 H20 0.9800 . ?
C56 C99 1.547(14) . ?
C57 H21 0.9800 . ?
C57 H22 0.9800 . ?
C57 H23 0.9800 . ?
C58 H24 0.9800 . ?
C58 H25 0.9800 . ?
C58 H26 0.9800 . ?
C59 H27 0.9500 . ?
C60 H28 0.9800 . ?
C60 H29 0.9800 . ?
C60 H30 0.9800 . ?
C61 H31 0.9800 . ?
C61 H32 0.9800 . ?
C61 H33 0.9800 . ?
C62 C83 1.386(13) . ?
C62 C85 1.398(14) . ?
C63 C74 1.399(15) . ?
C64 C69 1.399(15) . ?
C64 H34 0.9500 . ?
C65 C81 1.422(15) . ?
C66 C71 1.515(15) . ?
C66 H35 0.9800 . ?
C66 H36 0.9800 . ?
C66 H37 0.9800 . ?
C68 C85 1.500(14) . ?
C69 C79 1.562(15) . ?
C70 H38 0.9500 . ?
C71 C78 1.525(15) . ?
C71 C95 1.530(14) . ?
C72 C74 1.377(14) . ?
C73 H39 0.9800 . ?
C73 H40 0.9800 . ?
C73 H41 0.9800 . ?
C74 H42 0.9500 . ?
C75 C106 1.331(15) . ?
C75 H43 0.9500 . ?
C76 H44 0.9800 . ?
C76 H45 0.9800 . ?
C76 H46 0.9800 . ?
C77 H47 0.9800 . ?
C77 H48 0.9800 . ?
C77 H49 0.9800 . ?
C78 H50 0.9800 . ?
C78 H51 0.9800 . ?
C78 H52 0.9800 . ?
C79 C109 1.515(16) . ?
C79 C118 1.540(15) . ?
C79 C101 1.522(15) . ?
C80 H53 0.9500 . ?
C81 H54 0.9500 . ?
C82 H55 0.9800 . ?
C82 H56 0.9800 . ?
C82 H57 0.9800 . ?
C83 H58 0.9500 . ?
C84 C96 1.518(16) . ?
C84 C111 1.520(19) . ?
C84 C97 1.524(15) . ?
C84 C112 1.584(16) . ?
C85 C98 1.406(14) . ?
C86 C96 1.426(18) . ?
C86 H59 0.9500 . ?
C88 H60 0.9500 . ?
C91 C98 1.418(13) . ?
C91 H61 0.9500 . ?
C92 H62 0.9500 . ?
C93 H63 0.9800 . ?
C93 H64 0.9800 . ?
C93 H65 0.9800 . ?
C94 C104 1.505(15) . ?
C94 C122 1.527(17) . ?
C94 C113 1.551(16) . ?
C95 H66 0.9800 . ?
C95 H67 0.9800 . ?
C95 H68 0.9800 . ?
C97 H69 0.9800 . ?
C97 H70 0.9800 . ?
C97 H71 0.9800 . ?
C99 C121 1.523(17) . ?
C99 C114 1.531(16) . ?
C99 C129 1.540(15) . ?
C100 H72 0.9800 . ?
C100 H73 0.9800 . ?
C100 H74 0.9800 . ?
C101 H75 0.9800 . ?
C101 H76 0.9800 . ?
C101 H77 0.9800 . ?
C102 H78 0.9800 . ?
C102 H79 0.9800 . ?
C102 H80 0.9800 . ?
C103 H81 0.9800 . ?
C103 H82 0.9800 . ?
C103 H83 0.9800 . ?
C104 H84 0.9800 . ?
C104 H85 0.9800 . ?
C104 H86 0.9800 . ?
C106 H87 0.9500 . ?
C107 H88 0.9800 . ?
C107 H89 0.9800 . ?
C107 H90 0.9800 . ?
C108 C132 1.50(2) . ?
C108 C116 1.545(17) . ?
C108 C119 1.54(2) . ?
C109 H91 0.9800 . ?
C109 H92 0.9800 . ?
C109 H93 0.9800 . ?
C110 H94 0.9800 . ?
C110 H95 0.9800 . ?
C110 H96 0.9800 . ?
C111 H97 0.9800 . ?
C111 H98 0.9800 . ?
C111 H99 0.9800 . ?
C112 H100 0.9800 . ?
C112 H101 0.9800 . ?
C112 H102 0.9800 . ?
C113 H103 0.9800 . ?
C113 H104 0.9800 . ?
C113 H105 0.9800 . ?
C114 H106 0.9800 . ?
C114 H107 0.9800 . ?
C114 H108 0.9800 . ?
C115 H109 0.9800 . ?
C115 H110 0.9800 . ?
C115 H111 0.9800 . ?
C116 H112 0.9800 . ?
C116 H113 0.9800 . ?
C116 H114 0.9800 . ?
C117 C128 1.29(2) . ?
C117 C125 1.39(2) . ?
C117 H115 0.9500 . ?
C118 H116 0.9800 . ?
C118 H117 0.9800 . ?
C118 H118 0.9800 . ?
C119 H119 0.9800 . ?
C119 H120 0.9800 . ?
C119 H121 0.9800 . ?
C120 H122 0.9800 . ?
C120 H123 0.9800 . ?
C120 H124 0.9800 . ?
C121 H125 0.9800 . ?
C121 H126 0.9800 . ?
C121 H127 0.9800 . ?
C122 H128 0.9800 . ?
C122 H129 0.9800 . ?
C122 H130 0.9800 . ?
C123 H131 0.9800 . ?
C123 H132 0.9800 . ?
C123 H133 0.9800 . ?
C124 C131 1.33(2) . ?
C124 C135 1.42(2) . ?
C124 H134 0.9500 . ?
C125 C126 1.40(2) . ?
C125 H135 0.9500 . ?
C126 C127 1.36(2) . ?
C126 H136 0.9500 . ?
C127 C134 1.38(2) . ?
C127 H137 0.9500 . ?
C128 C134 1.45(3) . ?
C128 H138 0.9500 . ?
C129 H139 0.9800 . ?
C129 H140 0.9800 . ?
C129 H141 0.9800 . ?
C130 C133 1.39(3) . ?
C130 C131 1.42(2) . ?
C130 H142 0.9500 . ?
C131 C137 1.52(2) . ?
C132 H143 0.9800 . ?
C132 H144 0.9800 . ?
C132 H145 0.9800 . ?
C133 C136 1.34(3) . ?
C133 H146 0.9500 . ?
C134 C138 1.50(3) . ?
C135 C136 1.34(3) . ?
C135 H147 0.9500 . ?
C136 H148 0.9500 . ?
C137 H149 0.9800 . ?
C137 H150 0.9800 . ?
C137 H151 0.9800 . ?
C138 H152 0.9800 . ?
C138 H153 0.9800 . ?
C138 H154 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
N1 Ni1 N8 174.8(4) . . ?
N1 Ni1 N7 86.6(3) . . ?
N8 Ni1 N7 92.4(3) . . ?
N1 Ni1 N3 91.2(3) . . ?
N8 Ni1 N3 89.9(3) . . ?
N7 Ni1 N3 177.4(4) . . ?
N5 Ni2 N9 87.7(3) . . ?
N5 Ni2 N6 178.3(4) . . ?
N9 Ni2 N6 91.8(3) . . ?
N5 Ni2 N2 90.7(3) . . ?
N9 Ni2 N2 177.2(4) . . ?
N6 Ni2 N2 89.8(3) . . ?
C7 N1 C9 104.3(8) . . ?
C7 N1 Ni1 122.3(7) . . ?
C9 N1 Ni1 133.4(6) . . ?
C49 N2 C24 103.6(8) . . ?
C49 N2 Ni2 126.5(7) . . ?
C24 N2 Ni2 129.5(6) . . ?
C23 N3 C33 104.5(8) . . ?
C23 N3 Ni1 126.4(6) . . ?
C33 N3 Ni1 128.6(6) . . ?
O1 N4 O2 123.7(8) . . ?
O1 N4 C31 119.1(8) . . ?
O2 N4 C31 117.2(8) . . ?
C2 N5 C32 104.5(8) . . ?
C2 N5 Ni2 122.4(6) . . ?
C32 N5 Ni2 133.0(7) . . ?
C6 N6 C4 105.8(8) . . ?
C6 N6 Ni2 127.4(7) . . ?
C4 N6 Ni2 126.9(7) . . ?
N7 C1 C31 124.2(9) . . ?
N7 C1 C75 110.0(9) . . ?
C31 C1 C75 125.3(9) . . ?
C18 N7 C1 104.3(8) . . ?
C18 N7 Ni1 129.9(7) . . ?
C1 N7 Ni1 125.7(7) . . ?
C3 N8 C13 103.9(8) . . ?
C3 N8 Ni1 128.3(6) . . ?
C13 N8 Ni1 127.8(7) . . ?
C54 N9 C65 104.5(8) . . ?
C54 N9 Ni2 126.8(6) . . ?
C65 N9 Ni2 128.3(7) . . ?
C87 C2 N5 134.9(9) . . ?
C87 C2 C51 113.0(9) . . ?
N5 C2 C51 111.8(8) . . ?
N8 C3 C105 125.8(9) . . ?
N8 C3 C26 111.1(8) . . ?
C105 C3 C26 122.9(9) . . ?
C22 C4 N6 123.1(9) . . ?
C22 C4 C27 126.0(10) . . ?
N6 C4 C27 110.7(9) . . ?
C64 C5 C52 119.1(9) . . ?
C64 C5 C105 122.7(9) . . ?
C52 C5 C105 118.2(9) . . ?
C67 C6 N6 127.4(9) . . ?
C67 C6 C92 123.5(9) . . ?
N6 C6 C92 109.0(9) . . ?
O3 N10 O4 123.0(9) . . ?
O3 N10 C22 118.5(9) . . ?
O4 N10 C22 118.5(9) . . ?
N1 C7 C47 134.6(10) . . ?
N1 C7 C68 113.2(9) . . ?
C47 C7 C68 112.0(9) . . ?
C63 C8 C37 119.3(9) . . ?
C63 C8 C51 133.8(9) . . ?
C37 C8 C51 106.6(8) . . ?
N1 C9 C90 123.5(9) . . ?
N1 C9 C16 110.8(8) . . ?
C90 C9 C16 125.7(9) . . ?
C115 C10 C76 108.6(9) . . ?
C115 C10 C34 112.0(9) . . ?
C76 C10 C34 112.1(8) . . ?
C115 C10 C60 108.5(9) . . ?
C76 C10 C60 108.1(8) . . ?
C34 C10 C60 107.3(9) . . ?
C15 C11 C88 118.2(9) . . ?
C15 C11 C71 122.5(9) . . ?
C88 C11 C71 119.3(8) . . ?
C26 C12 C13 108.0(9) . . ?
C26 C12 H1 126.0 . . ?
C13 C12 H1 126.0 . . ?
C31 C13 N8 121.9(9) . . ?
C31 C13 C12 128.0(9) . . ?
N8 C13 C12 110.0(8) . . ?
C25 C14 C89 121.7(9) . . ?
C25 C14 H2 119.1 . . ?
C89 C14 H2 119.1 . . ?
C11 C15 C29 122.6(9) . . ?
C11 C15 H3 118.7 . . ?
C29 C15 H3 118.7 . . ?
C68 C16 C9 106.6(9) . . ?
C68 C16 H4 126.7 . . ?
C9 C16 H4 126.7 . . ?
C51 C17 C32 106.9(9) . . ?
C51 C17 H5 126.5 . . ?
C32 C17 H5 126.5 . . ?
N7 C18 C90 126.1(9) . . ?
N7 C18 C106 111.2(9) . . ?
C90 C18 C106 122.4(9) . . ?
C30 C19 C89 122.1(10) . . ?
C30 C19 H6 119.0 . . ?
C89 C19 H6 119.0 . . ?
C69 C20 C56 123.0(10) . . ?
C69 C20 H7 118.5 . . ?
C56 C20 H7 118.5 . . ?
C93 C21 C73 108.7(9) . . ?
C93 C21 C110 111.3(9) . . ?
C73 C21 C110 106.5(9) . . ?
C93 C21 C63 110.4(8) . . ?
C73 C21 C63 111.9(9) . . ?
C110 C21 C63 108.1(8) . . ?
C4 C22 C54 126.8(9) . . ?
C4 C22 N10 117.8(8) . . ?
C54 C22 N10 115.2(9) . . ?
N3 C23 C105 126.8(9) . . ?
N3 C23 C59 110.8(8) . . ?
C105 C23 C59 122.4(9) . . ?
N2 C24 C87 121.3(9) . . ?
N2 C24 C40 111.6(8) . . ?
C87 C24 C40 126.5(9) . . ?
C70 C25 C14 118.5(10) . . ?
C70 C25 C94 120.1(10) . . ?
C14 C25 C94 121.4(9) . . ?
C12 C26 C3 106.9(9) . . ?
C12 C26 H8 126.6 . . ?
C3 C26 H8 126.6 . . ?
C92 C27 C4 106.5(9) . . ?
C92 C27 H9 126.8 . . ?
C4 C27 H9 126.8 . . ?
C32 C28 C65 121.5(9) . . ?
C32 C28 C30 118.1(9) . . ?
C65 C28 C30 120.4(9) . . ?
C80 C29 C15 118.1(9) . . ?
C80 C29 C67 123.5(9) . . ?
C15 C29 C67 118.4(9) . . ?
C19 C30 C70 119.5(9) . . ?
C19 C30 C28 119.7(10) . . ?
C70 C30 C28 120.8(10) . . ?
C13 C31 C1 127.7(9) . . ?
C13 C31 N4 115.9(8) . . ?
C1 C31 N4 116.2(8) . . ?
C28 C32 N5 122.8(9) . . ?
C28 C32 C17 126.8(9) . . ?
N5 C32 C17 110.3(9) . . ?
N3 C33 C47 122.1(8) . . ?
N3 C33 C53 111.3(8) . . ?
C47 C33 C53 126.3(9) . . ?
C80 C34 C88 117.4(9) . . ?
C80 C34 C10 120.4(9) . . ?
C88 C34 C10 122.2(9) . . ?
C40 C35 C49 107.6(9) . . ?
C40 C35 H10 126.2 . . ?
C49 C35 H10 126.2 . . ?
C72 C36 C82 111.7(9) . . ?
C72 C36 C123 112.6(8) . . ?
C82 C36 C123 107.3(9) . . ?
C72 C36 C107 108.3(8) . . ?
C82 C36 C107 109.1(8) . . ?
C123 C36 C107 107.7(9) . . ?
C41 C37 C8 121.2(9) . . ?
C41 C37 C87 130.1(9) . . ?
C8 C37 C87 108.2(9) . . ?
C58 C38 C61 108.1(9) . . ?
C58 C38 C44 109.0(8) . . ?
C61 C38 C44 113.1(8) . . ?
C58 C38 C77 109.6(8) . . ?
C61 C38 C77 109.5(9) . . ?
C44 C38 C77 107.6(8) . . ?
C96 C39 C46 120.9(11) . . ?
C96 C39 H11 119.5 . . ?
C46 C39 H11 119.5 . . ?
C35 C40 C24 106.3(9) . . ?
C35 C40 H12 126.8 . . ?
C24 C40 H12 126.8 . . ?
C37 C41 C72 119.9(9) . . ?
C37 C41 H13 120.0 . . ?
C72 C41 H13 120.0 . . ?
C81 C42 C54 105.7(9) . . ?
C81 C42 H14 127.1 . . ?
C54 C42 H14 127.1 . . ?
C86 C43 C48 118.1(11) . . ?
C86 C43 C108 122.6(10) . . ?
C48 C43 C108 119.2(10) . . ?
C91 C44 C83 119.4(9) . . ?
C91 C44 C38 121.8(9) . . ?
C83 C44 C38 118.8(9) . . ?
C89 C45 C100 108.4(9) . . ?
C89 C45 C120 113.4(9) . . ?
C100 C45 C120 108.1(9) . . ?
C89 C45 C103 110.2(9) . . ?
C100 C45 C103 109.3(9) . . ?
C120 C45 C103 107.3(9) . . ?
C48 C46 C39 119.5(10) . . ?
C48 C46 C90 120.8(10) . . ?
C39 C46 C90 119.5(10) . . ?
C7 C47 C33 120.7(9) . . ?
C7 C47 C62 105.9(9) . . ?
C33 C47 C62 133.4(9) . . ?
C46 C48 C43 121.2(10) . . ?
C46 C48 H15 119.4 . . ?
C43 C48 H15 119.4 . . ?
N2 C49 C67 125.6(10) . . ?
N2 C49 C35 110.7(9) . . ?
C67 C49 C35 123.7(9) . . ?
C98 C50 C57 109.6(9) . . ?
C98 C50 C55 109.5(8) . . ?
C57 C50 C55 111.5(8) . . ?
C98 C50 C102 112.4(8) . . ?
C57 C50 C102 107.2(9) . . ?
C55 C50 C102 106.6(9) . . ?
C17 C51 C2 106.4(9) . . ?
C17 C51 C8 148.8(9) . . ?
C2 C51 C8 104.8(8) . . ?
C56 C52 C5 121.0(10) . . ?
C56 C52 H16 119.5 . . ?
C5 C52 H16 119.5 . . ?
C59 C53 C33 106.7(9) . . ?
C59 C53 H17 126.7 . . ?
C33 C53 H17 126.7 . . ?
N9 C54 C22 123.4(9) . . ?
N9 C54 C42 112.2(9) . . ?
C22 C54 C42 124.4(10) . . ?
C50 C55 H18 109.5 . . ?
C50 C55 H19 109.5 . . ?
H18 C55 H19 109.5 . . ?
C50 C55 H20 109.5 . . ?
H18 C55 H20 109.5 . . ?
H19 C55 H20 109.5 . . ?
C52 C56 C20 117.7(9) . . ?
C52 C56 C99 120.5(9) . . ?
C20 C56 C99 121.8(9) . . ?
C50 C57 H21 109.5 . . ?
C50 C57 H22 109.5 . . ?
H21 C57 H22 109.5 . . ?
C50 C57 H23 109.5 . . ?
H21 C57 H23 109.5 . . ?
H22 C57 H23 109.5 . . ?
C38 C58 H24 109.5 . . ?
C38 C58 H25 109.5 . . ?
H24 C58 H25 109.5 . . ?
C38 C58 H26 109.5 . . ?
H24 C58 H26 109.5 . . ?
H25 C58 H26 109.5 . . ?
C53 C59 C23 106.8(9) . . ?
C53 C59 H27 126.6 . . ?
C23 C59 H27 126.6 . . ?
C10 C60 H28 109.5 . . ?
C10 C60 H29 109.5 . . ?
H28 C60 H29 109.5 . . ?
C10 C60 H30 109.5 . . ?
H28 C60 H30 109.5 . . ?
H29 C60 H30 109.5 . . ?
C38 C61 H31 109.5 . . ?
C38 C61 H32 109.5 . . ?
H31 C61 H32 109.5 . . ?
C38 C61 H33 109.5 . . ?
H31 C61 H33 109.5 . . ?
H32 C61 H33 109.5 . . ?
C83 C62 C85 121.0(9) . . ?
C83 C62 C47 128.8(9) . . ?
C85 C62 C47 109.8(8) . . ?
C8 C63 C74 117.1(9) . . ?
C8 C63 C21 122.0(9) . . ?
C74 C63 C21 120.8(8) . . ?
C5 C64 C69 121.7(10) . . ?
C5 C64 H34 119.2 . . ?
C69 C64 H34 119.2 . . ?
C28 C65 N9 125.9(9) . . ?
C28 C65 C81 124.0(9) . . ?
N9 C65 C81 110.1(9) . . ?
C71 C66 H35 109.5 . . ?
C71 C66 H36 109.5 . . ?
H35 C66 H36 109.5 . . ?
C71 C66 H37 109.5 . . ?
H35 C66 H37 109.5 . . ?
H36 C66 H37 109.5 . . ?
C6 C67 C49 122.1(9) . . ?
C6 C67 C29 118.7(9) . . ?
C49 C67 C29 119.2(9) . . ?
C16 C68 C7 105.0(9) . . ?
C16 C68 C85 149.0(10) . . ?
C7 C68 C85 105.7(9) . . ?
C20 C69 C64 117.5(10) . . ?
C20 C69 C79 120.3(9) . . ?
C64 C69 C79 122.2(9) . . ?
C25 C70 C30 121.0(10) . . ?
C25 C70 H38 119.5 . . ?
C30 C70 H38 119.5 . . ?
C66 C71 C78 108.6(9) . . ?
C66 C71 C95 110.4(8) . . ?
C78 C71 C95 107.7(9) . . ?
C66 C71 C11 109.6(8) . . ?
C78 C71 C11 110.9(8) . . ?
C95 C71 C11 109.7(9) . . ?
C74 C72 C41 117.7(10) . . ?
C74 C72 C36 123.5(9) . . ?
C41 C72 C36 118.8(9) . . ?
C21 C73 H39 109.5 . . ?
C21 C73 H40 109.5 . . ?
H39 C73 H40 109.5 . . ?
C21 C73 H41 109.5 . . ?
H39 C73 H41 109.5 . . ?
H40 C73 H41 109.5 . . ?
C72 C74 C63 124.5(10) . . ?
C72 C74 H42 117.7 . . ?
C63 C74 H42 117.7 . . ?
C106 C75 C1 107.5(9) . . ?
C106 C75 H43 126.3 . . ?
C1 C75 H43 126.3 . . ?
C10 C76 H44 109.5 . . ?
C10 C76 H45 109.5 . . ?
H44 C76 H45 109.5 . . ?
C10 C76 H46 109.5 . . ?
H44 C76 H46 109.5 . . ?
H45 C76 H46 109.5 . . ?
C38 C77 H47 109.5 . . ?
C38 C77 H48 109.5 . . ?
H47 C77 H48 109.5 . . ?
C38 C77 H49 109.5 . . ?
H47 C77 H49 109.5 . . ?
H48 C77 H49 109.5 . . ?
C71 C78 H50 109.5 . . ?
C71 C78 H51 109.5 . . ?
H50 C78 H51 109.5 . . ?
C71 C78 H52 109.5 . . ?
H50 C78 H52 109.5 . . ?
H51 C78 H52 109.5 . . ?
C109 C79 C118 110.2(9) . . ?
C109 C79 C101 110.0(9) . . ?
C118 C79 C101 108.4(10) . . ?
C109 C79 C69 106.6(9) . . ?
C118 C79 C69 111.7(9) . . ?
C101 C79 C69 109.8(9) . . ?
C34 C80 C29 121.7(9) . . ?
C34 C80 H53 119.1 . . ?
C29 C80 H53 119.1 . . ?
C42 C81 C65 107.4(9) . . ?
C42 C81 H54 126.3 . . ?
C65 C81 H54 126.3 . . ?
C36 C82 H55 109.5 . . ?
C36 C82 H56 109.5 . . ?
H55 C82 H56 109.5 . . ?
C36 C82 H57 109.5 . . ?
H55 C82 H57 109.5 . . ?
H56 C82 H57 109.5 . . ?
C62 C83 C44 119.1(9) . . ?
C62 C83 H58 120.4 . . ?
C44 C83 H58 120.4 . . ?
C96 C84 C111 112.7(10) . . ?
C96 C84 C97 110.4(10) . . ?
C111 C84 C97 109.7(10) . . ?
C96 C84 C112 106.7(9) . . ?
C111 C84 C112 106.8(10) . . ?
C97 C84 C112 110.5(9) . . ?
C62 C85 C98 121.4(9) . . ?
C62 C85 C68 106.3(8) . . ?
C98 C85 C68 132.3(9) . . ?
C43 C86 C96 122.6(10) . . ?
C43 C86 H59 118.7 . . ?
C96 C86 H59 118.7 . . ?
C2 C87 C24 120.1(9) . . ?
C2 C87 C37 107.0(8) . . ?
C24 C87 C37 132.8(9) . . ?
C11 C88 C34 121.9(9) . . ?
C11 C88 H60 119.0 . . ?
C34 C88 H60 119.0 . . ?
C19 C89 C14 117.2(10) . . ?
C19 C89 C45 120.2(10) . . ?
C14 C89 C45 122.6(9) . . ?
C9 C90 C18 120.1(9) . . ?
C9 C90 C46 120.7(9) . . ?
C18 C90 C46 119.1(9) . . ?
C44 C91 C98 122.8(9) . . ?
C44 C91 H61 118.6 . . ?
C98 C91 H61 118.6 . . ?
C27 C92 C6 107.9(9) . . ?
C27 C92 H62 126.1 . . ?
C6 C92 H62 126.1 . . ?
C21 C93 H63 109.5 . . ?
C21 C93 H64 109.5 . . ?
H63 C93 H64 109.5 . . ?
C21 C93 H65 109.5 . . ?
H63 C93 H65 109.5 . . ?
H64 C93 H65 109.5 . . ?
C104 C94 C122 109.7(10) . . ?
C104 C94 C25 112.9(9) . . ?
C122 C94 C25 109.8(9) . . ?
C104 C94 C113 106.9(9) . . ?
C122 C94 C113 108.5(10) . . ?
C25 C94 C113 108.9(9) . . ?
C71 C95 H66 109.5 . . ?
C71 C95 H67 109.5 . . ?
H66 C95 H67 109.5 . . ?
C71 C95 H68 109.5 . . ?
H66 C95 H68 109.5 . . ?
H67 C95 H68 109.5 . . ?
C39 C96 C86 117.5(10) . . ?
C39 C96 C84 123.6(11) . . ?
C86 C96 C84 118.9(10) . . ?
C84 C97 H69 109.5 . . ?
C84 C97 H70 109.5 . . ?
H69 C97 H70 109.5 . . ?
C84 C97 H71 109.5 . . ?
H69 C97 H71 109.5 . . ?
H70 C97 H71 109.5 . . ?
C85 C98 C91 116.1(9) . . ?
C85 C98 C50 123.3(8) . . ?
C91 C98 C50 120.4(8) . . ?
C121 C99 C114 108.0(10) . . ?
C121 C99 C129 107.8(10) . . ?
C114 C99 C129 111.1(10) . . ?
C121 C99 C56 111.6(9) . . ?
C114 C99 C56 111.9(9) . . ?
C129 C99 C56 106.4(9) . . ?
C45 C100 H72 109.5 . . ?
C45 C100 H73 109.5 . . ?
H72 C100 H73 109.5 . . ?
C45 C100 H74 109.5 . . ?
H72 C100 H74 109.5 . . ?
H73 C100 H74 109.5 . . ?
C79 C101 H75 109.5 . . ?
C79 C101 H76 109.5 . . ?
H75 C101 H76 109.5 . . ?
C79 C101 H77 109.5 . . ?
H75 C101 H77 109.5 . . ?
H76 C101 H77 109.5 . . ?
C50 C102 H78 109.5 . . ?
C50 C102 H79 109.5 . . ?
H78 C102 H79 109.5 . . ?
C50 C102 H80 109.5 . . ?
H78 C102 H80 109.5 . . ?
H79 C102 H80 109.5 . . ?
C45 C103 H81 109.5 . . ?
C45 C103 H82 109.5 . . ?
H81 C103 H82 109.5 . . ?
C45 C103 H83 109.5 . . ?
H81 C103 H83 109.5 . . ?
H82 C103 H83 109.5 . . ?
C94 C104 H84 109.5 . . ?
C94 C104 H85 109.5 . . ?
H84 C104 H85 109.5 . . ?
C94 C104 H86 109.5 . . ?
H84 C104 H86 109.5 . . ?
H85 C104 H86 109.5 . . ?
C23 C105 C3 121.9(10) . . ?
C23 C105 C5 120.7(9) . . ?
C3 C105 C5 117.4(9) . . ?
C75 C106 C18 106.9(10) . . ?
C75 C106 H87 126.5 . . ?
C18 C106 H87 126.5 . . ?
C36 C107 H88 109.5 . . ?
C36 C107 H89 109.5 . . ?
H88 C107 H89 109.5 . . ?
C36 C107 H90 109.5 . . ?
H88 C107 H90 109.5 . . ?
H89 C107 H90 109.5 . . ?
C132 C108 C116 109.0(11) . . ?
C132 C108 C43 108.5(11) . . ?
C116 C108 C43 110.1(10) . . ?
C132 C108 C119 111.5(13) . . ?
C116 C108 C119 108.2(11) . . ?
C43 C108 C119 109.5(10) . . ?
C79 C109 H91 109.5 . . ?
C79 C109 H92 109.5 . . ?
H91 C109 H92 109.5 . . ?
C79 C109 H93 109.5 . . ?
H91 C109 H93 109.5 . . ?
H92 C109 H93 109.5 . . ?
C21 C110 H94 109.5 . . ?
C21 C110 H95 109.5 . . ?
H94 C110 H95 109.5 . . ?
C21 C110 H96 109.5 . . ?
H94 C110 H96 109.5 . . ?
H95 C110 H96 109.5 . . ?
C84 C111 H97 109.5 . . ?
C84 C111 H98 109.5 . . ?
H97 C111 H98 109.5 . . ?
C84 C111 H99 109.5 . . ?
H97 C111 H99 109.5 . . ?
H98 C111 H99 109.5 . . ?
C84 C112 H100 109.5 . . ?
C84 C112 H101 109.5 . . ?
H100 C112 H101 109.5 . . ?
C84 C112 H102 109.5 . . ?
H100 C112 H102 109.5 . . ?
H101 C112 H102 109.5 . . ?
C94 C113 H103 109.5 . . ?
C94 C113 H104 109.5 . . ?
H103 C113 H104 109.5 . . ?
C94 C113 H105 109.5 . . ?
H103 C113 H105 109.5 . . ?
H104 C113 H105 109.5 . . ?
C99 C114 H106 109.5 . . ?
C99 C114 H107 109.5 . . ?
H106 C114 H107 109.5 . . ?
C99 C114 H108 109.5 . . ?
H106 C114 H108 109.5 . . ?
H107 C114 H108 109.5 . . ?
C10 C115 H109 109.5 . . ?
C10 C115 H110 109.5 . . ?
H109 C115 H110 109.5 . . ?
C10 C115 H111 109.5 . . ?
H109 C115 H111 109.5 . . ?
H110 C115 H111 109.5 . . ?
C108 C116 H112 109.5 . . ?
C108 C116 H113 109.5 . . ?
H112 C116 H113 109.5 . . ?
C108 C116 H114 109.5 . . ?
H112 C116 H114 109.5 . . ?
H113 C116 H114 109.5 . . ?
C128 C117 C125 124(2) . . ?
C128 C117 H115 118.2 . . ?
C125 C117 H115 118.2 . . ?
C79 C118 H116 109.5 . . ?
C79 C118 H117 109.5 . . ?
H116 C118 H117 109.5 . . ?
C79 C118 H118 109.5 . . ?
H116 C118 H118 109.5 . . ?
H117 C118 H118 109.5 . . ?
C108 C119 H119 109.5 . . ?
C108 C119 H120 109.5 . . ?
H119 C119 H120 109.5 . . ?
C108 C119 H121 109.5 . . ?
H119 C119 H121 109.5 . . ?
H120 C119 H121 109.5 . . ?
C45 C120 H122 109.5 . . ?
C45 C120 H123 109.5 . . ?
H122 C120 H123 109.5 . . ?
C45 C120 H124 109.5 . . ?
H122 C120 H124 109.5 . . ?
H123 C120 H124 109.5 . . ?
C99 C121 H125 109.5 . . ?
C99 C121 H126 109.5 . . ?
H125 C121 H126 109.5 . . ?
C99 C121 H127 109.5 . . ?
H125 C121 H127 109.5 . . ?
H126 C121 H127 109.5 . . ?
C94 C122 H128 109.5 . . ?
C94 C122 H129 109.5 . . ?
H128 C122 H129 109.5 . . ?
C94 C122 H130 109.5 . . ?
H128 C122 H130 109.5 . . ?
H129 C122 H130 109.5 . . ?
C36 C123 H131 109.5 . . ?
C36 C123 H132 109.5 . . ?
H131 C123 H132 109.5 . . ?
C36 C123 H133 109.5 . . ?
H131 C123 H133 109.5 . . ?
H132 C123 H133 109.5 . . ?
C131 C124 C135 121.2(17) . . ?
C131 C124 H134 119.4 . . ?
C135 C124 H134 119.4 . . ?
C117 C125 C126 117.9(17) . . ?
C117 C125 H135 121.1 . . ?
C126 C125 H135 121.1 . . ?
C127 C126 C125 119.4(16) . . ?
C127 C126 H136 120.3 . . ?
C125 C126 H136 120.3 . . ?
C126 C127 C134 122.3(17) . . ?
C126 C127 H137 118.8 . . ?
C134 C127 H137 118.8 . . ?
C117 C128 C134 120.0(17) . . ?
C117 C128 H138 120.0 . . ?
C134 C128 H138 120.0 . . ?
C99 C129 H139 109.5 . . ?
C99 C129 H140 109.5 . . ?
H139 C129 H140 109.5 . . ?
C99 C129 H141 109.5 . . ?
H139 C129 H141 109.5 . . ?
H140 C129 H141 109.5 . . ?
C133 C130 C131 115.9(16) . . ?
C133 C130 H142 122.1 . . ?
C131 C130 H142 122.1 . . ?
C124 C131 C130 119.9(16) . . ?
C124 C131 C137 122.9(17) . . ?
C130 C131 C137 117.2(16) . . ?
C108 C132 H143 109.5 . . ?
C108 C132 H144 109.5 . . ?
H143 C132 H144 109.5 . . ?
C108 C132 H145 109.5 . . ?
H143 C132 H145 109.5 . . ?
H144 C132 H145 109.5 . . ?
C136 C133 C130 124(2) . . ?
C136 C133 H146 117.8 . . ?
C130 C133 H146 117.8 . . ?
C127 C134 C128 116.7(16) . . ?
C127 C134 C138 121(2) . . ?
C128 C134 C138 122.6(19) . . ?
C136 C135 C124 119.8(19) . . ?
C136 C135 H147 120.1 . . ?
C124 C135 H147 120.1 . . ?
C135 C136 C133 119(2) . . ?
C135 C136 H148 120.6 . . ?
C133 C136 H148 120.6 . . ?
C131 C137 H149 109.5 . . ?
C131 C137 H150 109.5 . . ?
H149 C137 H150 109.5 . . ?
C131 C137 H151 109.5 . . ?
H149 C137 H151 109.5 . . ?
H150 C137 H151 109.5 . . ?
C134 C138 H152 109.5 . . ?
C134 C138 H153 109.5 . . ?
H152 C138 H153 109.5 . . ?
C134 C138 H154 109.5 . . ?
H152 C138 H154 109.5 . . ?
H153 C138 H154 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N8 Ni1 N1 C7 109(4) . . . . ?
N7 Ni1 N1 C7 -172.5(8) . . . . ?
N3 Ni1 N1 C7 6.0(8) . . . . ?
N8 Ni1 N1 C9 -73(4) . . . . ?
N7 Ni1 N1 C9 5.6(9) . . . . ?
N3 Ni1 N1 C9 -175.9(9) . . . . ?
N5 Ni2 N2 C49 165.8(8) . . . . ?
N9 Ni2 N2 C49 112(7) . . . . ?
N6 Ni2 N2 C49 -12.6(8) . . . . ?
N5 Ni2 N2 C24 -5.0(9) . . . . ?
N9 Ni2 N2 C24 -58(7) . . . . ?
N6 Ni2 N2 C24 176.6(9) . . . . ?
N1 Ni1 N3 C23 165.7(8) . . . . ?
N8 Ni1 N3 C23 -9.2(8) . . . . ?
N7 Ni1 N3 C23 -161(7) . . . . ?
N1 Ni1 N3 C33 -4.4(8) . . . . ?
N8 Ni1 N3 C33 -179.3(8) . . . . ?
N7 Ni1 N3 C33 29(8) . . . . ?
N9 Ni2 N5 C2 -172.2(8) . . . . ?
N6 Ni2 N5 C2 116(13) . . . . ?
N2 Ni2 N5 C2 10.0(8) . . . . ?
N9 Ni2 N5 C32 4.0(10) . . . . ?
N6 Ni2 N5 C32 -68(13) . . . . ?
N2 Ni2 N5 C32 -173.8(10) . . . . ?
N5 Ni2 N6 C6 -99(13) . . . . ?
N9 Ni2 N6 C6 -171.2(9) . . . . ?
N2 Ni2 N6 C6 6.6(9) . . . . ?
N5 Ni2 N6 C4 81(13) . . . . ?
N9 Ni2 N6 C4 9.0(9) . . . . ?
N2 Ni2 N6 C4 -173.2(9) . . . . ?
C31 C1 N7 C18 -174.1(10) . . . . ?
C75 C1 N7 C18 -1.8(10) . . . . ?
C31 C1 N7 Ni1 2.5(14) . . . . ?
C75 C1 N7 Ni1 174.8(7) . . . . ?
N1 Ni1 N7 C18 -4.3(9) . . . . ?
N8 Ni1 N7 C18 170.6(9) . . . . ?
N3 Ni1 N7 C18 -38(8) . . . . ?
N1 Ni1 N7 C1 180.0(8) . . . . ?
N8 Ni1 N7 C1 -5.1(8) . . . . ?
N3 Ni1 N7 C1 146(7) . . . . ?
N1 Ni1 N8 C3 -96(4) . . . . ?
N7 Ni1 N8 C3 -173.8(8) . . . . ?
N3 Ni1 N8 C3 7.5(8) . . . . ?
N1 Ni1 N8 C13 83(4) . . . . ?
N7 Ni1 N8 C13 5.1(8) . . . . ?
N3 Ni1 N8 C13 -173.6(8) . . . . ?
N5 Ni2 N9 C54 178.9(9) . . . . ?
N6 Ni2 N9 C54 -2.7(9) . . . . ?
N2 Ni2 N9 C54 -128(7) . . . . ?
N5 Ni2 N9 C65 -8.8(9) . . . . ?
N6 Ni2 N9 C65 169.6(9) . . . . ?
N2 Ni2 N9 C65 45(7) . . . . ?
C32 N5 C2 C87 173.2(12) . . . . ?
Ni2 N5 C2 C87 -9.7(16) . . . . ?
C32 N5 C2 C51 0.3(11) . . . . ?
Ni2 N5 C2 C51 177.4(6) . . . . ?
C13 N8 C3 C105 178.3(10) . . . . ?
Ni1 N8 C3 C105 -2.6(15) . . . . ?
C13 N8 C3 C26 2.0(11) . . . . ?
Ni1 N8 C3 C26 -178.9(7) . . . . ?
C6 N6 C4 C22 172.8(10) . . . . ?
Ni2 N6 C4 C22 -7.4(15) . . . . ?
C6 N6 C4 C27 -3.1(11) . . . . ?
Ni2 N6 C4 C27 176.7(7) . . . . ?
C4 N6 C6 C67 -178.9(10) . . . . ?
Ni2 N6 C6 C67 1.3(16) . . . . ?
C4 N6 C6 C92 3.2(11) . . . . ?
Ni2 N6 C6 C92 -176.6(7) . . . . ?
C9 N1 C7 C47 177.9(11) . . . . ?
Ni1 N1 C7 C47 -3.5(17) . . . . ?
C9 N1 C7 C68 2.5(11) . . . . ?
Ni1 N1 C7 C68 -178.9(7) . . . . ?
C7 N1 C9 C90 176.1(10) . . . . ?
Ni1 N1 C9 C90 -2.3(16) . . . . ?
C7 N1 C9 C16 -1.5(11) . . . . ?
Ni1 N1 C9 C16 -179.9(7) . . . . ?
C3 N8 C13 C31 176.8(9) . . . . ?
Ni1 N8 C13 C31 -2.3(14) . . . . ?
C3 N8 C13 C12 -2.7(11) . . . . ?
Ni1 N8 C13 C12 178.2(7) . . . . ?
C26 C12 C13 C31 -177.0(10) . . . . ?
C26 C12 C13 N8 2.5(12) . . . . ?
C88 C11 C15 C29 1.6(15) . . . . ?
C71 C11 C15 C29 -178.9(10) . . . . ?
N1 C9 C16 C68 0.0(12) . . . . ?
C90 C9 C16 C68 -177.5(10) . . . . ?
C1 N7 C18 C90 176.4(10) . . . . ?
Ni1 N7 C18 C90 -0.1(15) . . . . ?
C1 N7 C18 C106 2.3(11) . . . . ?
Ni1 N7 C18 C106 -174.1(7) . . . . ?
N6 C4 C22 C54 -3.7(17) . . . . ?
C27 C4 C22 C54 171.5(11) . . . . ?
N6 C4 C22 N10 -177.3(9) . . . . ?
C27 C4 C22 N10 -2.1(16) . . . . ?
O3 N10 C22 C4 -130.8(10) . . . . ?
O4 N10 C22 C4 49.7(14) . . . . ?
O3 N10 C22 C54 54.9(13) . . . . ?
O4 N10 C22 C54 -124.6(10) . . . . ?
C33 N3 C23 C105 178.4(10) . . . . ?
Ni1 N3 C23 C105 6.3(15) . . . . ?
C33 N3 C23 C59 -0.6(11) . . . . ?
Ni1 N3 C23 C59 -172.7(7) . . . . ?
C49 N2 C24 C87 -175.3(9) . . . . ?
Ni2 N2 C24 C87 -2.9(14) . . . . ?
C49 N2 C24 C40 -3.3(11) . . . . ?
Ni2 N2 C24 C40 169.1(7) . . . . ?
C89 C14 C25 C70 2.2(16) . . . . ?
C89 C14 C25 C94 -178.8(10) . . . . ?
C13 C12 C26 C3 -1.2(12) . . . . ?
N8 C3 C26 C12 -0.5(12) . . . . ?
C105 C3 C26 C12 -177.0(10) . . . . ?
C22 C4 C27 C92 -174.0(10) . . . . ?
N6 C4 C27 C92 1.8(12) . . . . ?
C11 C15 C29 C80 0.6(16) . . . . ?
C11 C15 C29 C67 179.5(10) . . . . ?
C89 C19 C30 C70 -2.3(15) . . . . ?
C89 C19 C30 C28 176.5(9) . . . . ?
C32 C28 C30 C19 -58.8(13) . . . . ?
C65 C28 C30 C19 121.8(11) . . . . ?
C32 C28 C30 C70 120.0(11) . . . . ?
C65 C28 C30 C70 -59.4(14) . . . . ?
N8 C13 C31 C1 -2.7(16) . . . . ?
C12 C13 C31 C1 176.7(10) . . . . ?
N8 C13 C31 N4 -176.7(8) . . . . ?
C12 C13 C31 N4 2.7(15) . . . . ?
N7 C1 C31 C13 2.6(17) . . . . ?
C75 C1 C31 C13 -168.6(10) . . . . ?
N7 C1 C31 N4 176.5(9) . . . . ?
C75 C1 C31 N4 5.4(15) . . . . ?
O1 N4 C31 C13 48.4(12) . . . . ?
O2 N4 C31 C13 -132.8(9) . . . . ?
O1 N4 C31 C1 -126.3(10) . . . . ?
O2 N4 C31 C1 52.5(12) . . . . ?
C65 C28 C32 N5 -5.0(16) . . . . ?
C30 C28 C32 N5 175.6(9) . . . . ?
C65 C28 C32 C17 174.3(11) . . . . ?
C30 C28 C32 C17 -5.0(16) . . . . ?
C2 N5 C32 C28 178.5(10) . . . . ?
Ni2 N5 C32 C28 1.8(16) . . . . ?
C2 N5 C32 C17 -0.9(11) . . . . ?
Ni2 N5 C32 C17 -177.6(7) . . . . ?
C51 C17 C32 C28 -178.1(11) . . . . ?
C51 C17 C32 N5 1.2(12) . . . . ?
C23 N3 C33 C47 -172.6(9) . . . . ?
Ni1 N3 C33 C47 -0.8(14) . . . . ?
C23 N3 C33 C53 0.7(11) . . . . ?
Ni1 N3 C33 C53 172.6(7) . . . . ?
C115 C10 C34 C80 162.9(10) . . . . ?
C76 C10 C34 C80 40.4(14) . . . . ?
C60 C10 C34 C80 -78.2(11) . . . . ?
C115 C10 C34 C88 -18.9(14) . . . . ?
C76 C10 C34 C88 -141.3(10) . . . . ?
C60 C10 C34 C88 100.1(11) . . . . ?
C63 C8 C37 C41 -3.6(15) . . . . ?
C51 C8 C37 C41 171.3(9) . . . . ?
C63 C8 C37 C87 -176.3(9) . . . . ?
C51 C8 C37 C87 -1.4(11) . . . . ?
C49 C35 C40 C24 -0.3(12) . . . . ?
N2 C24 C40 C35 2.3(12) . . . . ?
C87 C24 C40 C35 173.7(10) . . . . ?
C8 C37 C41 C72 2.6(15) . . . . ?
C87 C37 C41 C72 173.5(10) . . . . ?
C58 C38 C44 C91 126.3(10) . . . . ?
C61 C38 C44 C91 6.1(14) . . . . ?
C77 C38 C44 C91 -115.0(11) . . . . ?
C58 C38 C44 C83 -56.7(12) . . . . ?
C61 C38 C44 C83 -177.0(10) . . . . ?
C77 C38 C44 C83 62.0(12) . . . . ?
C96 C39 C46 C48 -2.2(14) . . . . ?
C96 C39 C46 C90 173.3(9) . . . . ?
N1 C7 C47 C33 -3.8(18) . . . . ?
C68 C7 C47 C33 171.6(9) . . . . ?
N1 C7 C47 C62 178.9(11) . . . . ?
C68 C7 C47 C62 -5.7(12) . . . . ?
N3 C33 C47 C7 5.8(15) . . . . ?
C53 C33 C47 C7 -166.5(10) . . . . ?
N3 C33 C47 C62 -177.8(10) . . . . ?
C53 C33 C47 C62 9.9(18) . . . . ?
C39 C46 C48 C43 2.9(15) . . . . ?
C90 C46 C48 C43 -172.5(9) . . . . ?
C86 C43 C48 C46 -0.8(16) . . . . ?
C108 C43 C48 C46 176.6(10) . . . . ?
C24 N2 C49 C67 -175.5(10) . . . . ?
Ni2 N2 C49 C67 11.8(14) . . . . ?
C24 N2 C49 C35 3.1(11) . . . . ?
Ni2 N2 C49 C35 -169.6(7) . . . . ?
C40 C35 C49 N2 -1.8(12) . . . . ?
C40 C35 C49 C67 176.8(10) . . . . ?
C32 C17 C51 C2 -1.0(12) . . . . ?
C32 C17 C51 C8 180.0(16) . . . . ?
C87 C2 C51 C17 -174.0(9) . . . . ?
N5 C2 C51 C17 0.5(12) . . . . ?
C87 C2 C51 C8 5.4(11) . . . . ?
N5 C2 C51 C8 180.0(8) . . . . ?
C63 C8 C51 C17 -9(3) . . . . ?
C37 C8 C51 C17 176.9(17) . . . . ?
C63 C8 C51 C2 171.7(11) . . . . ?
C37 C8 C51 C2 -2.2(11) . . . . ?
C64 C5 C52 C56 -0.6(15) . . . . ?
C105 C5 C52 C56 -177.5(9) . . . . ?
N3 C33 C53 C59 -0.6(12) . . . . ?
C47 C33 C53 C59 172.4(10) . . . . ?
C65 N9 C54 C22 -179.4(10) . . . . ?
Ni2 N9 C54 C22 -5.7(15) . . . . ?
C65 N9 C54 C42 -1.0(12) . . . . ?
Ni2 N9 C54 C42 172.7(7) . . . . ?
C4 C22 C54 N9 10.6(17) . . . . ?
N10 C22 C54 N9 -175.7(9) . . . . ?
C4 C22 C54 C42 -167.6(11) . . . . ?
N10 C22 C54 C42 6.2(15) . . . . ?
C81 C42 C54 N9 -0.9(13) . . . . ?
C81 C42 C54 C22 177.5(11) . . . . ?
C5 C52 C56 C20 1.8(15) . . . . ?
C5 C52 C56 C99 -177.0(9) . . . . ?
C69 C20 C56 C52 -2.4(15) . . . . ?
C69 C20 C56 C99 176.4(9) . . . . ?
C33 C53 C59 C23 0.2(12) . . . . ?
N3 C23 C59 C53 0.3(12) . . . . ?
C105 C23 C59 C53 -178.8(10) . . . . ?
C7 C47 C62 C83 -169.6(10) . . . . ?
C33 C47 C62 C83 13.6(19) . . . . ?
C7 C47 C62 C85 3.6(11) . . . . ?
C33 C47 C62 C85 -173.2(11) . . . . ?
C37 C8 C63 C74 1.1(14) . . . . ?
C51 C8 C63 C74 -172.2(11) . . . . ?
C37 C8 C63 C21 -179.9(9) . . . . ?
C51 C8 C63 C21 6.9(18) . . . . ?
C93 C21 C63 C8 -61.4(13) . . . . ?
C73 C21 C63 C8 177.5(10) . . . . ?
C110 C21 C63 C8 60.6(13) . . . . ?
C93 C21 C63 C74 117.6(10) . . . . ?
C73 C21 C63 C74 -3.6(14) . . . . ?
C110 C21 C63 C74 -120.4(10) . . . . ?
C52 C5 C64 C69 -0.2(14) . . . . ?
C105 C5 C64 C69 176.6(9) . . . . ?
C32 C28 C65 N9 -0.3(17) . . . . ?
C30 C28 C65 N9 179.0(10) . . . . ?
C32 C28 C65 C81 179.6(11) . . . . ?
C30 C28 C65 C81 -1.1(16) . . . . ?
C54 N9 C65 C28 -177.5(10) . . . . ?
Ni2 N9 C65 C28 8.8(16) . . . . ?
C54 N9 C65 C81 2.5(11) . . . . ?
Ni2 N9 C65 C81 -171.1(7) . . . . ?
N6 C6 C67 C49 -6.6(17) . . . . ?
C92 C6 C67 C49 171.0(10) . . . . ?
N6 C6 C67 C29 170.4(10) . . . . ?
C92 C6 C67 C29 -11.9(16) . . . . ?
N2 C49 C67 C6 -0.4(16) . . . . ?
C35 C49 C67 C6 -178.8(10) . . . . ?
N2 C49 C67 C29 -177.4(9) . . . . ?
C35 C49 C67 C29 4.2(15) . . . . ?
C80 C29 C67 C6 122.4(12) . . . . ?
C15 C29 C67 C6 -56.5(14) . . . . ?
C80 C29 C67 C49 -60.5(15) . . . . ?
C15 C29 C67 C49 120.6(11) . . . . ?
C9 C16 C68 C7 1.5(11) . . . . ?
C9 C16 C68 C85 172.8(16) . . . . ?
N1 C7 C68 C16 -2.6(12) . . . . ?
C47 C7 C68 C16 -179.1(9) . . . . ?
N1 C7 C68 C85 -178.0(8) . . . . ?
C47 C7 C68 C85 5.6(12) . . . . ?
C56 C20 C69 C64 1.6(15) . . . . ?
C56 C20 C69 C79 179.8(9) . . . . ?
C5 C64 C69 C20 -0.3(14) . . . . ?
C5 C64 C69 C79 -178.5(9) . . . . ?
C14 C25 C70 C30 -1.6(15) . . . . ?
C94 C25 C70 C30 179.4(9) . . . . ?
C19 C30 C70 C25 1.6(15) . . . . ?
C28 C30 C70 C25 -177.1(9) . . . . ?
C15 C11 C71 C66 -115.3(11) . . . . ?
C88 C11 C71 C66 64.2(12) . . . . ?
C15 C11 C71 C78 4.5(14) . . . . ?
C88 C11 C71 C78 -175.9(9) . . . . ?
C15 C11 C71 C95 123.3(10) . . . . ?
C88 C11 C71 C95 -57.1(12) . . . . ?
C37 C41 C72 C74 0.7(15) . . . . ?
C37 C41 C72 C36 -177.1(9) . . . . ?
C82 C36 C72 C74 126.9(11) . . . . ?
C123 C36 C72 C74 6.0(15) . . . . ?
C107 C36 C72 C74 -113.0(11) . . . . ?
C82 C36 C72 C41 -55.4(12) . . . . ?
C123 C36 C72 C41 -176.2(10) . . . . ?
C107 C36 C72 C41 64.8(12) . . . . ?
C41 C72 C74 C63 -3.4(16) . . . . ?
C36 C72 C74 C63 174.4(10) . . . . ?
C8 C63 C74 C72 2.4(16) . . . . ?
C21 C63 C74 C72 -176.6(10) . . . . ?
N7 C1 C75 C106 0.7(12) . . . . ?
C31 C1 C75 C106 172.9(10) . . . . ?
C20 C69 C79 C109 -72.8(12) . . . . ?
C64 C69 C79 C109 105.3(11) . . . . ?
C20 C69 C79 C118 166.7(10) . . . . ?
C64 C69 C79 C118 -15.2(14) . . . . ?
C20 C69 C79 C101 46.4(13) . . . . ?
C64 C69 C79 C101 -135.5(10) . . . . ?
C88 C34 C80 C29 0.5(16) . . . . ?
C10 C34 C80 C29 178.9(10) . . . . ?
C15 C29 C80 C34 -1.6(16) . . . . ?
C67 C29 C80 C34 179.5(10) . . . . ?
C54 C42 C81 C65 2.4(13) . . . . ?
C28 C65 C81 C42 176.9(11) . . . . ?
N9 C65 C81 C42 -3.2(13) . . . . ?
C85 C62 C83 C44 1.5(15) . . . . ?
C47 C62 C83 C44 174.0(10) . . . . ?
C91 C44 C83 C62 0.8(15) . . . . ?
C38 C44 C83 C62 -176.2(9) . . . . ?
C83 C62 C85 C98 -3.5(15) . . . . ?
C47 C62 C85 C98 -177.3(9) . . . . ?
C83 C62 C85 C68 173.5(9) . . . . ?
C47 C62 C85 C68 -0.3(11) . . . . ?
C16 C68 C85 C62 -174.3(17) . . . . ?
C7 C68 C85 C62 -3.0(11) . . . . ?
C16 C68 C85 C98 2(3) . . . . ?
C7 C68 C85 C98 173.5(11) . . . . ?
C48 C43 C86 C96 -2.0(17) . . . . ?
C108 C43 C86 C96 -179.4(10) . . . . ?
N5 C2 C87 C24 -1.0(18) . . . . ?
C51 C2 C87 C24 171.8(9) . . . . ?
N5 C2 C87 C37 -179.2(11) . . . . ?
C51 C2 C87 C37 -6.3(12) . . . . ?
N2 C24 C87 C2 7.5(15) . . . . ?
C40 C24 C87 C2 -163.2(10) . . . . ?
N2 C24 C87 C37 -175.0(10) . . . . ?
C40 C24 C87 C37 14.4(18) . . . . ?
C41 C37 C87 C2 -167.2(10) . . . . ?
C8 C37 C87 C2 4.7(11) . . . . ?
C41 C37 C87 C24 15.0(19) . . . . ?
C8 C37 C87 C24 -173.1(11) . . . . ?
C15 C11 C88 C34 -2.8(15) . . . . ?
C71 C11 C88 C34 177.7(9) . . . . ?
C80 C34 C88 C11 1.8(15) . . . . ?
C10 C34 C88 C11 -176.6(10) . . . . ?
C30 C19 C89 C14 2.8(15) . . . . ?
C30 C19 C89 C45 -177.4(9) . . . . ?
C25 C14 C89 C19 -2.7(15) . . . . ?
C25 C14 C89 C45 177.4(10) . . . . ?
C100 C45 C89 C19 61.5(12) . . . . ?
C120 C45 C89 C19 -178.5(10) . . . . ?
C103 C45 C89 C19 -58.1(13) . . . . ?
C100 C45 C89 C14 -118.7(11) . . . . ?
C120 C45 C89 C14 1.4(15) . . . . ?
C103 C45 C89 C14 121.8(11) . . . . ?
N1 C9 C90 C18 -4.4(16) . . . . ?
C16 C9 C90 C18 172.8(10) . . . . ?
N1 C9 C90 C46 177.8(9) . . . . ?
C16 C9 C90 C46 -5.0(16) . . . . ?
N7 C18 C90 C9 5.5(16) . . . . ?
C106 C18 C90 C9 179.0(10) . . . . ?
N7 C18 C90 C46 -176.6(9) . . . . ?
C106 C18 C90 C46 -3.1(15) . . . . ?
C48 C46 C90 C9 -68.4(13) . . . . ?
C39 C46 C90 C9 116.1(11) . . . . ?
C48 C46 C90 C18 113.7(11) . . . . ?
C39 C46 C90 C18 -61.7(13) . . . . ?
C83 C44 C91 C98 -1.3(16) . . . . ?
C38 C44 C91 C98 175.6(10) . . . . ?
C4 C27 C92 C6 0.3(12) . . . . ?
C67 C6 C92 C27 179.7(10) . . . . ?
N6 C6 C92 C27 -2.2(12) . . . . ?
C70 C25 C94 C104 -175.6(10) . . . . ?
C14 C25 C94 C104 5.5(15) . . . . ?
C70 C25 C94 C122 -52.7(13) . . . . ?
C14 C25 C94 C122 128.3(11) . . . . ?
C70 C25 C94 C113 65.9(13) . . . . ?
C14 C25 C94 C113 -113.0(11) . . . . ?
C46 C39 C96 C86 -0.6(14) . . . . ?
C46 C39 C96 C84 -178.2(9) . . . . ?
C43 C86 C96 C39 2.7(16) . . . . ?
C43 C86 C96 C84 -179.5(10) . . . . ?
C111 C84 C96 C39 -11.1(15) . . . . ?
C97 C84 C96 C39 -134.1(11) . . . . ?
C112 C84 C96 C39 105.9(11) . . . . ?
C111 C84 C96 C86 171.4(10) . . . . ?
C97 C84 C96 C86 48.3(13) . . . . ?
C112 C84 C96 C86 -71.7(12) . . . . ?
C62 C85 C98 C91 2.9(14) . . . . ?
C68 C85 C98 C91 -173.2(10) . . . . ?
C62 C85 C98 C50 178.9(9) . . . . ?
C68 C85 C98 C50 2.8(17) . . . . ?
C44 C91 C98 C85 -0.5(15) . . . . ?
C44 C91 C98 C50 -176.7(10) . . . . ?
C57 C50 C98 C85 -63.9(13) . . . . ?
C55 C50 C98 C85 58.7(12) . . . . ?
C102 C50 C98 C85 177.0(10) . . . . ?
C57 C50 C98 C91 112.0(10) . . . . ?
C55 C50 C98 C91 -125.4(10) . . . . ?
C102 C50 C98 C91 -7.1(14) . . . . ?
C52 C56 C99 C121 -26.3(14) . . . . ?
C20 C56 C99 C121 154.9(10) . . . . ?
C52 C56 C99 C114 -147.4(10) . . . . ?
C20 C56 C99 C114 33.8(14) . . . . ?
C52 C56 C99 C129 91.1(12) . . . . ?
C20 C56 C99 C129 -87.7(13) . . . . ?
N3 C23 C105 C3 1.9(16) . . . . ?
C59 C23 C105 C3 -179.2(10) . . . . ?
N3 C23 C105 C5 -175.4(9) . . . . ?
C59 C23 C105 C5 3.5(15) . . . . ?
N8 C3 C105 C23 -4.1(16) . . . . ?
C26 C3 C105 C23 171.8(10) . . . . ?
N8 C3 C105 C5 173.4(9) . . . . ?
C26 C3 C105 C5 -10.7(15) . . . . ?
C64 C5 C105 C23 -63.1(14) . . . . ?
C52 C5 C105 C23 113.8(11) . . . . ?
C64 C5 C105 C3 119.5(11) . . . . ?
C52 C5 C105 C3 -63.7(13) . . . . ?
C1 C75 C106 C18 0.7(12) . . . . ?
N7 C18 C106 C75 -1.9(13) . . . . ?
C90 C18 C106 C75 -176.3(10) . . . . ?
C86 C43 C108 C132 110.0(14) . . . . ?
C48 C43 C108 C132 -67.3(14) . . . . ?
C86 C43 C108 C116 -9.2(16) . . . . ?
C48 C43 C108 C116 173.5(10) . . . . ?
C86 C43 C108 C119 -128.1(12) . . . . ?
C48 C43 C108 C119 54.6(14) . . . . ?
C128 C117 C125 C126 2(3) . . . . ?
C117 C125 C126 C127 -3(3) . . . . ?
C125 C126 C127 C134 3(2) . . . . ?
C125 C117 C128 C134 -2(3) . . . . ?
C135 C124 C131 C130 2(2) . . . . ?
C135 C124 C131 C137 179.6(15) . . . . ?
C133 C130 C131 C124 1(2) . . . . ?
C133 C130 C131 C137 -176.9(16) . . . . ?
C131 C130 C133 C136 -3(3) . . . . ?
C126 C127 C134 C128 -2(2) . . . . ?
C126 C127 C134 C138 178.0(17) . . . . ?
C117 C128 C134 C127 1(2) . . . . ?
C117 C128 C134 C138 -178.9(18) . . . . ?
C131 C124 C135 C136 -3(3) . . . . ?
C124 C135 C136 C133 0(3) . . . . ?
C130 C133 C136 C135 3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        63.50
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         1.525
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.127
####################################################################### 
# 
# 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_40426FU
_database_code_depnum_ccdc_archive 'CCDC 1433489'
_audit_update_record             
;
2015-10-27 deposited with the CCDC.
2016-03-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'doubly 10,12- and 18,20-phenylene-fused meso-diphenylphosphinylporphyrin'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H77 N4 Ni O P'
_chemical_formula_weight         1128.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_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.
;

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

_cell_length_a                   12.3714(16)
_cell_length_b                   28.233(3)
_cell_length_c                   41.360(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.168(4)
_cell_angle_gamma                90
_cell_volume                     14363(3)
_cell_formula_units_Z            9
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    5527
_cell_measurement_theta_min      31.2
_cell_measurement_theta_max      68.2

_exptl_crystal_description       Prism
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_F_000             5400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.024
_shelx_estimated_absorpt_T_min   0.853
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            94969
_diffrn_reflns_av_unetI/netI     0.0700
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         6.558
_diffrn_reflns_theta_max         68.336
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             26005
_reflns_number_gt                18452
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1185P)²+18.8594P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         26005
_refine_ls_number_parameters     1732
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0739
_refine_ls_wR_factor_ref         0.2330
_refine_ls_wR_factor_gt          0.1927
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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 0.00457(4) 0.31946(2) 0.38025(2) 0.02502(15) Uani 1 1 d . . . . .
Ni2 Ni 0.68579(5) 0.28232(2) 0.41328(2) 0.02736(15) Uani 1 1 d . . . . .
P3 P -0.02800(7) 0.31977(3) 0.50199(2) 0.0295(2) Uani 1 1 d . . . . .
P4 P 0.54594(7) 0.44871(3) 0.38198(2) 0.0296(2) Uani 1 1 d . . . . .
N6 N -0.0246(2) 0.27018(10) 0.41108(7) 0.0262(6) Uani 1 1 d . . . . .
N8 N 0.0402(2) 0.36550(10) 0.35007(7) 0.0258(6) Uani 1 1 d . . . . .
N7 N 0.0589(2) 0.27508(10) 0.35192(7) 0.0258(6) Uani 1 1 d . . . . .
N5 N -0.0533(2) 0.36716(10) 0.40765(7) 0.0264(6) Uani 1 1 d . . . . .
N1 N 0.6708(2) 0.24140(10) 0.44872(7) 0.0291(6) Uani 1 1 d . . . . .
O2 O -0.0980(2) 0.28692(10) 0.51860(6) 0.0370(6) Uani 1 1 d . . . . .
N2 N 0.7059(2) 0.32255(10) 0.37584(7) 0.0284(6) Uani 1 1 d . . . . .
N3 N 0.7086(2) 0.22691(10) 0.38953(7) 0.0284(6) Uani 1 1 d . . . . .
C75 C 0.0110(3) 0.41127(12) 0.35200(8) 0.0277(7) Uani 1 1 d . . . . .
C10 C 0.8415(3) 0.25949(13) 0.28328(9) 0.0306(7) Uani 1 1 d . . . . .
H1 H 0.8640 0.2917 0.2836 0.037 Uiso 1 1 calc R U . . .
N4 N 0.6519(2) 0.33805(10) 0.43823(7) 0.0277(6) Uani 1 1 d . . . . .
C1 C 0.7433(3) 0.22763(12) 0.36002(8) 0.0275(7) Uani 1 1 d . . . . .
O1 O 0.5938(2) 0.49398(9) 0.39517(7) 0.0377(6) Uani 1 1 d . . . . .
C96 C -0.0540(3) 0.32086(12) 0.45785(8) 0.0273(7) Uani 1 1 d . . . . .
C114 C 0.0449(3) 0.22811(12) 0.35510(8) 0.0256(7) Uani 1 1 d . . . . .
C133 C 0.1797(3) 0.34873(12) 0.25613(8) 0.0272(7) Uani 1 1 d . . . . .
H2 H 0.1143 0.3666 0.2545 0.033 Uiso 1 1 calc R U . . .
C129 C 0.1145(3) 0.27941(12) 0.32445(8) 0.0254(7) Uani 1 1 d . . . . .
C115 C -0.0063(3) 0.10944(12) 0.38357(8) 0.0285(7) Uani 1 1 d . . . . .
H3 H -0.0435 0.1105 0.4025 0.034 Uiso 1 1 calc R U . . .
C92 C -0.0741(3) 0.36229(12) 0.43968(8) 0.0270(7) Uani 1 1 d . . . . .
C2 C 0.6760(3) 0.36860(12) 0.37136(8) 0.0277(7) Uani 1 1 d . . . . .
C147 C 0.1245(3) 0.41269(12) 0.31372(8) 0.0287(7) Uani 1 1 d . . . . .
H4 H 0.1701 0.4221 0.2978 0.034 Uiso 1 1 calc R U . . .
C130 C 0.1319(3) 0.23284(12) 0.31143(8) 0.0262(7) Uani 1 1 d . . . . .
H5 H 0.1677 0.2260 0.2928 0.031 Uiso 1 1 calc R U . . .
C97 C -0.0349(3) 0.37851(13) 0.51852(8) 0.0304(7) Uani 1 1 d . . . . .
C3 C 0.6910(3) 0.17883(12) 0.39526(8) 0.0286(7) Uani 1 1 d . . . . .
C134 C 0.3362(3) 0.32048(13) 0.23279(8) 0.0295(7) Uani 1 1 d . . . . .
H6 H 0.3779 0.3187 0.2148 0.035 Uiso 1 1 calc R U . . .
C4 C 0.7441(3) 0.18221(12) 0.34466(8) 0.0283(7) Uani 1 1 d . . . . .
C135 C 0.3085(3) 0.29756(12) 0.28664(8) 0.0286(7) Uani 1 1 d . . . . .
H7 H 0.3318 0.2811 0.3062 0.034 Uiso 1 1 calc R U . . .
C20 C 0.7375(3) 0.11191(13) 0.28189(8) 0.0315(8) Uani 1 1 d . . . . .
C46 C 0.6246(3) 0.32739(13) 0.55074(9) 0.0311(7) Uani 1 1 d . . . . .
H8 H 0.6343 0.3602 0.5467 0.037 Uiso 1 1 calc R U . . .
C42 C 0.6602(3) 0.25731(12) 0.47866(9) 0.0294(7) Uani 1 1 d . . . . .
C131 C 0.0879(3) 0.20055(12) 0.33067(8) 0.0266(7) Uani 1 1 d . . . . .
C109 C -0.0241(3) 0.22103(12) 0.40692(8) 0.0278(7) Uani 1 1 d . . . . .
C116 C 0.0201(3) 0.15093(12) 0.36871(8) 0.0270(7) Uani 1 1 d . . . . .
C148 C 0.1082(3) 0.36501(12) 0.32522(8) 0.0258(7) Uani 1 1 d . . . . .
C43 C 0.6573(3) 0.19281(12) 0.45093(8) 0.0290(7) Uani 1 1 d . . . . .
C5 C 0.7564(3) 0.31050(12) 0.34809(8) 0.0281(7) Uani 1 1 d . . . . .
C117 C 0.0739(3) 0.06606(13) 0.34254(9) 0.0303(7) Uani 1 1 d . . . . .
H9 H 0.0931 0.0365 0.3338 0.036 Uiso 1 1 calc R U . . .
C136 C 0.2114(3) 0.32361(12) 0.28452(8) 0.0262(7) Uani 1 1 d . . . . .
C36 C 0.6233(3) 0.39547(12) 0.39344(8) 0.0273(7) Uani 1 1 d . . . . .
C118 C 0.1001(3) 0.10749(13) 0.32618(8) 0.0294(7) Uani 1 1 d . . . . .
C60 C 0.5624(3) 0.08888(12) 0.40702(8) 0.0289(7) Uani 1 1 d . . . . .
H10 H 0.5245 0.1072 0.3902 0.035 Uiso 1 1 calc R U . . .
C93 C -0.0844(3) 0.41391(12) 0.39946(8) 0.0267(7) Uani 1 1 d . . . . .
C41 C 0.6510(3) 0.30256(13) 0.49159(8) 0.0295(7) Uani 1 1 d . . . . .
C47 C 0.6323(3) 0.29479(13) 0.52625(8) 0.0302(7) Uani 1 1 d . . . . .
C110 C -0.0417(3) 0.27692(13) 0.44316(8) 0.0303(7) Uani 1 1 d . . . . .
C37 C 0.6090(3) 0.38846(13) 0.47934(9) 0.0316(8) Uani 1 1 d . . . . .
H11 H 0.5996 0.4003 0.5003 0.038 Uiso 1 1 calc R U . . .
C113 C 0.0049(3) 0.20088(12) 0.37887(8) 0.0260(7) Uani 1 1 d . . . . .
C74 C 0.6637(3) 0.16185(13) 0.42489(8) 0.0300(7) Uani 1 1 d . . . . .
C137 C 0.2426(3) 0.34821(12) 0.22984(8) 0.0281(7) Uani 1 1 d . . . . .
C111 C -0.0432(3) 0.19833(13) 0.43666(9) 0.0322(8) Uani 1 1 d . . . . .
H12 H -0.0499 0.1652 0.4399 0.039 Uiso 1 1 calc R U . . .
C61 C 0.6409(3) 0.11074(12) 0.42868(8) 0.0281(7) Uani 1 1 d . . . . .
C21 C 0.6180(3) 0.11072(14) 0.28942(9) 0.0366(8) Uani 1 1 d . . . . .
H13 H 0.6126 0.1248 0.3108 0.055 Uiso 1 1 calc R U . . .
H14 H 0.5729 0.1288 0.2728 0.055 Uiso 1 1 calc R U . . .
H15 H 0.5927 0.0778 0.2894 0.055 Uiso 1 1 calc R U . . .
C11 C 0.7781(3) 0.19083(12) 0.31182(8) 0.0279(7) Uani 1 1 d . . . . .
C119 C 0.0217(3) 0.06556(12) 0.37068(9) 0.0293(7) Uani 1 1 d . . . . .
C24 C 0.5178(3) 0.45204(13) 0.33836(10) 0.0341(8) Uani 1 1 d . . . . .
C120 C 0.0720(3) 0.15078(12) 0.33941(8) 0.0284(7) Uani 1 1 d . . . . .
C48 C 0.6199(3) 0.24544(13) 0.53174(9) 0.0323(8) Uani 1 1 d . . . . .
C6 C 0.7116(3) 0.15167(13) 0.36724(8) 0.0294(7) Uani 1 1 d . . . . .
H16 H 0.7039 0.1183 0.3649 0.035 Uiso 1 1 calc R U . . .
C76 C 0.0213(3) 0.48996(13) 0.33668(9) 0.0312(7) Uani 1 1 d . . . . .
C12 C 0.8040(3) 0.24036(12) 0.31041(8) 0.0272(7) Uani 1 1 d . . . . .
C7 C 0.7129(3) 0.38677(13) 0.34191(9) 0.0300(7) Uani 1 1 d . . . . .
H17 H 0.7028 0.4181 0.3337 0.036 Uiso 1 1 calc R U . . .
C38 C 0.6422(3) 0.34170(12) 0.47190(8) 0.0291(7) Uani 1 1 d . . . . .
C132 C 0.1444(3) 0.32305(12) 0.31225(8) 0.0264(7) Uani 1 1 d . . . . .
C44 C 0.6338(3) 0.18027(13) 0.48343(9) 0.0331(8) Uani 1 1 d . . . . .
H18 H 0.6188 0.1495 0.4911 0.040 Uiso 1 1 calc R U . . .
C139 C 0.2103(3) 0.37848(13) 0.19970(9) 0.0329(8) Uani 1 1 d . . . . .
C30 C 0.4131(3) 0.43677(14) 0.39450(9) 0.0337(8) Uani 1 1 d . . . . .
C94 C -0.1327(3) 0.43561(13) 0.42569(8) 0.0288(7) Uani 1 1 d . . . . .
H19 H -0.1649 0.4662 0.4255 0.035 Uiso 1 1 calc R U . . .
C39 C 0.5935(3) 0.41266(13) 0.45122(9) 0.0314(7) Uani 1 1 d . . . . .
H20 H 0.5686 0.4444 0.4486 0.038 Uiso 1 1 calc R U . . .
C125 C 0.1570(3) 0.10456(12) 0.29512(8) 0.0308(7) Uani 1 1 d . . . . .
C103 C 0.1900(3) 0.32162(15) 0.48886(10) 0.0421(9) Uani 1 1 d . . . . .
H21 H 0.1648 0.3370 0.4690 0.050 Uiso 1 1 calc R U . . .
C138 C 0.3712(3) 0.29532(13) 0.26090(9) 0.0297(7) Uani 1 1 d . . . . .
C126 C 0.0883(3) 0.12969(13) 0.26706(9) 0.0340(8) Uani 1 1 d . . . . .
H22 H 0.0763 0.1627 0.2731 0.051 Uiso 1 1 calc R U . . .
H23 H 0.1268 0.1289 0.2475 0.051 Uiso 1 1 calc R U . . .
H24 H 0.0182 0.1136 0.2626 0.051 Uiso 1 1 calc R U . . .
C8 C 0.7748(3) 0.26370(13) 0.34049(9) 0.0297(7) Uani 1 1 d . . . . .
C66 C 0.7266(3) 0.00831(14) 0.48657(9) 0.0370(8) Uani 1 1 d . . . . .
C77 C -0.0524(3) 0.43532(12) 0.37225(8) 0.0276(7) Uani 1 1 d . . . . .
C40 C 0.6215(3) 0.38169(12) 0.42576(8) 0.0288(7) Uani 1 1 d . . . . .
C112 C -0.0500(3) 0.23180(13) 0.45917(9) 0.0343(8) Uani 1 1 d . . . . .
H25 H -0.0587 0.2269 0.4815 0.041 Uiso 1 1 calc R U . . .
C95 C -0.1241(3) 0.40504(13) 0.45050(8) 0.0297(7) Uani 1 1 d . . . . .
H26 H -0.1467 0.4104 0.4714 0.036 Uiso 1 1 calc R U . . .
C98 C 0.0338(3) 0.45743(14) 0.52856(9) 0.0355(8) Uani 1 1 d . . . . .
H27 H 0.0888 0.4805 0.5270 0.043 Uiso 1 1 calc R U . . .
C78 C -0.0905(3) 0.56893(13) 0.35775(9) 0.0358(8) Uani 1 1 d . . . . .
C84 C 0.1217(3) 0.54192(13) 0.29863(9) 0.0361(8) Uani 1 1 d . . . . .
C62 C 0.5379(3) 0.04114(13) 0.40936(9) 0.0317(8) Uani 1 1 d . . . . .
C79 C -0.0165(3) 0.57295(13) 0.33518(9) 0.0351(8) Uani 1 1 d . . . . .
H28 H -0.0040 0.6035 0.3268 0.042 Uiso 1 1 calc R U . . .
C49 C 0.6027(3) 0.31220(14) 0.58173(9) 0.0341(8) Uani 1 1 d . . . . .
C50 C 0.5854(3) 0.26393(14) 0.58616(9) 0.0360(8) Uani 1 1 d . . . . .
H29 H 0.5673 0.2536 0.6068 0.043 Uiso 1 1 calc R U . . .
C22 C 0.8082(3) 0.08069(14) 0.30658(9) 0.0372(8) Uani 1 1 d . . . . .
H30 H 0.8081 0.0940 0.3284 0.056 Uiso 1 1 calc R U . . .
H31 H 0.7785 0.0485 0.3062 0.056 Uiso 1 1 calc R U . . .
H32 H 0.8829 0.0798 0.3007 0.056 Uiso 1 1 calc R U . . .
C63 C 0.5928(3) 0.01563(13) 0.43494(9) 0.0330(8) Uani 1 1 d . . . . .
H33 H 0.5763 -0.0170 0.4370 0.040 Uiso 1 1 calc R U . . .
C99 C -0.0567(4) 0.46864(15) 0.54400(10) 0.0440(10) Uani 1 1 d . . . . .
H34 H -0.0647 0.4995 0.5525 0.053 Uiso 1 1 calc R U . . .
C100 C 0.0448(3) 0.41302(13) 0.51551(9) 0.0332(8) Uani 1 1 d . . . . .
H35 H 0.1063 0.4058 0.5045 0.040 Uiso 1 1 calc R U . . .
C80 C 0.0606(3) 0.44140(12) 0.33055(8) 0.0293(7) Uani 1 1 d . . . . .
C31 C 0.3732(3) 0.39141(15) 0.39899(10) 0.0386(9) Uani 1 1 d . . . . .
H36 H 0.4182 0.3648 0.3961 0.046 Uiso 1 1 calc R U . . .
C64 C 0.6957(3) 0.08366(13) 0.45370(8) 0.0310(7) Uani 1 1 d . . . . .
H37 H 0.7508 0.0980 0.4682 0.037 Uiso 1 1 calc R U . . .
C25 C 0.4580(3) 0.41778(13) 0.32011(9) 0.0357(8) Uani 1 1 d . . . . .
H38 H 0.4313 0.3910 0.3307 0.043 Uiso 1 1 calc R U . . .
C127 C 0.2703(3) 0.12783(14) 0.30165(10) 0.0365(8) Uani 1 1 d . . . . .
H39 H 0.2621 0.1607 0.3085 0.055 Uiso 1 1 calc R U . . .
H40 H 0.3141 0.1104 0.3189 0.055 Uiso 1 1 calc R U . . .
H41 H 0.3066 0.1271 0.2817 0.055 Uiso 1 1 calc R U . . .
C51 C 0.5932(3) 0.22973(14) 0.56198(9) 0.0367(8) Uani 1 1 d . . . . .
C81 C 0.0415(3) 0.53464(13) 0.32388(8) 0.0323(8) Uani 1 1 d . . . . .
C13 C 0.8471(3) 0.23240(13) 0.25520(9) 0.0318(8) Uani 1 1 d . . . . .
C14 C 0.7795(3) 0.16317(13) 0.28398(9) 0.0304(7) Uani 1 1 d . . . . .
C9 C 0.7642(3) 0.35132(13) 0.32826(8) 0.0306(7) Uani 1 1 d . . . . .
H42 H 0.7993 0.3531 0.3090 0.037 Uiso 1 1 calc R U . . .
C15 C 0.8148(3) 0.18519(13) 0.25651(9) 0.0327(8) Uani 1 1 d . . . . .
H43 H 0.8169 0.1666 0.2375 0.039 Uiso 1 1 calc R U . . .
C143 C 0.5031(3) 0.24155(16) 0.29514(10) 0.0434(10) Uani 1 1 d . . . . .
H44 H 0.4438 0.2200 0.2991 0.065 Uiso 1 1 calc R U . . .
H45 H 0.5707 0.2235 0.2949 0.065 Uiso 1 1 calc R U . . .
H46 H 0.5122 0.2654 0.3124 0.065 Uiso 1 1 calc R U . . .
C65 C 0.6708(3) 0.03603(13) 0.45762(8) 0.0311(7) Uani 1 1 d . . . . .
C16 C 0.8816(3) 0.25385(15) 0.22402(9) 0.0383(9) Uani 1 1 d . . . . .
C23 C 0.7406(4) 0.08957(14) 0.24839(9) 0.0401(9) Uani 1 1 d . . . . .
H47 H 0.7130 0.0571 0.2487 0.060 Uiso 1 1 calc R U . . .
H48 H 0.6952 0.1081 0.2321 0.060 Uiso 1 1 calc R U . . .
H49 H 0.8157 0.0892 0.2429 0.060 Uiso 1 1 calc R U . . .
C26 C 0.4371(4) 0.42216(15) 0.28697(10) 0.0438(9) Uani 1 1 d . . . . .
H50 H 0.3958 0.3986 0.2748 0.053 Uiso 1 1 calc R U . . .
C121 C -0.1308(3) 0.01620(15) 0.38820(10) 0.0414(9) Uani 1 1 d . . . . .
H51 H -0.1663 0.0156 0.3658 0.062 Uiso 1 1 calc R U . . .
H52 H -0.1484 -0.0129 0.3994 0.062 Uiso 1 1 calc R U . . .
H53 H -0.1567 0.0437 0.3996 0.062 Uiso 1 1 calc R U . . .
C104 C 0.1153(3) 0.30492(14) 0.50923(9) 0.0358(8) Uani 1 1 d . . . . .
C85 C 0.2354(3) 0.52373(14) 0.31195(9) 0.0375(8) Uani 1 1 d . . . . .
H54 H 0.2861 0.5286 0.2956 0.056 Uiso 1 1 calc R U . . .
H55 H 0.2611 0.5412 0.3318 0.056 Uiso 1 1 calc R U . . .
H56 H 0.2313 0.4899 0.3170 0.056 Uiso 1 1 calc R U . . .
C144 C 0.4762(3) 0.26595(15) 0.26245(9) 0.0379(9) Uani 1 1 d . . . . .
C82 C -0.1078(3) 0.52404(13) 0.37121(9) 0.0350(8) Uani 1 1 d . . . . .
H57 H -0.1577 0.5204 0.3869 0.042 Uiso 1 1 calc R U . . .
C32 C 0.2027(3) 0.42285(18) 0.41075(10) 0.0459(10) Uani 1 1 d . . . . .
H58 H 0.1318 0.4183 0.4171 0.055 Uiso 1 1 calc R U . . .
C88 C -0.1547(4) 0.61180(14) 0.36794(10) 0.0403(9) Uani 1 1 d . . . . .
C83 C -0.0512(3) 0.48546(12) 0.36123(9) 0.0298(7) Uani 1 1 d . . . . .
C52 C 0.6008(4) 0.34787(15) 0.60922(10) 0.0440(10) Uani 1 1 d . . . . .
C101 C -0.1242(3) 0.38932(14) 0.53444(10) 0.0394(9) Uani 1 1 d . . . . .
H59 H -0.1777 0.3658 0.5368 0.047 Uiso 1 1 calc R U . . .
C45 C 0.6375(3) 0.22146(13) 0.50100(9) 0.0333(8) Uani 1 1 d . . . . .
C122 C 0.0484(4) 0.02071(15) 0.42255(10) 0.0426(9) Uani 1 1 d . . . . .
H60 H 0.0238 0.0486 0.4338 0.064 Uiso 1 1 calc R U . . .
H61 H 0.0293 -0.0080 0.4340 0.064 Uiso 1 1 calc R U . . .
H62 H 0.1274 0.0222 0.4222 0.064 Uiso 1 1 calc R U . . .
C56 C 0.5728(4) 0.17768(15) 0.56901(10) 0.0483(11) Uani 1 1 d . . . . .
C33 C 0.2694(3) 0.38435(16) 0.40751(10) 0.0429(9) Uani 1 1 d . . . . .
H63 H 0.2442 0.3532 0.4111 0.051 Uiso 1 1 calc R U . . .
C34 C 0.3438(3) 0.47506(15) 0.39701(9) 0.0391(9) Uani 1 1 d . . . . .
H64 H 0.3689 0.5062 0.3934 0.047 Uiso 1 1 calc R U . . .
C86 C 0.0796(4) 0.51550(14) 0.26731(9) 0.0400(9) Uani 1 1 d . . . . .
H65 H 0.1306 0.5200 0.2510 0.060 Uiso 1 1 calc R U . . .
H66 H 0.0733 0.4817 0.2720 0.060 Uiso 1 1 calc R U . . .
H67 H 0.0081 0.5280 0.2590 0.060 Uiso 1 1 calc R U . . .
C27 C 0.5557(4) 0.49158(14) 0.32241(11) 0.0428(9) Uani 1 1 d . . . . .
H68 H 0.5962 0.5155 0.3345 0.051 Uiso 1 1 calc R U . . .
C123 C 0.0334(4) -0.02417(14) 0.37094(12) 0.0495(11) Uani 1 1 d . . . . .
H69 H -0.0009 -0.0256 0.3485 0.074 Uiso 1 1 calc R U . . .
H70 H 0.1125 -0.0224 0.3710 0.074 Uiso 1 1 calc R U . . .
H71 H 0.0144 -0.0526 0.3827 0.074 Uiso 1 1 calc R U . . .
C102 C -0.1359(4) 0.43437(16) 0.54694(11) 0.0474(10) Uani 1 1 d . . . . .
H72 H -0.1982 0.4419 0.5575 0.057 Uiso 1 1 calc R U . . .
C124 C -0.0068(3) 0.01975(13) 0.38767(9) 0.0353(8) Uani 1 1 d . . . . .
C105 C 0.1522(4) 0.28116(15) 0.53733(11) 0.0452(10) Uani 1 1 d . . . . .
H73 H 0.1018 0.2692 0.5511 0.054 Uiso 1 1 calc R U . . .
C128 C 0.1735(4) 0.05339(14) 0.28451(10) 0.0409(9) Uani 1 1 d . . . . .
H74 H 0.2100 0.0532 0.2646 0.061 Uiso 1 1 calc R U . . .
H75 H 0.2183 0.0365 0.3018 0.061 Uiso 1 1 calc R U . . .
H76 H 0.1027 0.0377 0.2803 0.061 Uiso 1 1 calc R U . . .
C28 C 0.4761(4) 0.46081(17) 0.27132(11) 0.0509(11) Uani 1 1 d . . . . .
H77 H 0.4630 0.4633 0.2483 0.061 Uiso 1 1 calc R U . . .
C87 C 0.1335(4) 0.59445(14) 0.28975(10) 0.0459(10) Uani 1 1 d . . . . .
H78 H 0.1854 0.5975 0.2736 0.069 Uiso 1 1 calc R U . . .
H79 H 0.0626 0.6069 0.2807 0.069 Uiso 1 1 calc R U . . .
H80 H 0.1599 0.6124 0.3093 0.069 Uiso 1 1 calc R U . . .
C35 C 0.2390(3) 0.46829(18) 0.40473(10) 0.0487(11) Uani 1 1 d . . . . .
H81 H 0.1918 0.4946 0.4059 0.058 Uiso 1 1 calc R U . . .
C67 C 0.7005(4) 0.03232(19) 0.51796(11) 0.0557(12) Uani 1 1 d . . . . .
H82 H 0.6215 0.0329 0.5186 0.084 Uiso 1 1 calc R U . . .
H83 H 0.7348 0.0146 0.5367 0.084 Uiso 1 1 calc R U . . .
H84 H 0.7284 0.0648 0.5186 0.084 Uiso 1 1 calc R U . . .
C57 C 0.4769(4) 0.15924(17) 0.54568(11) 0.0557(12) Uani 1 1 d . . . . .
H85 H 0.4642 0.1258 0.5503 0.084 Uiso 1 1 calc R U . . .
H86 H 0.4115 0.1776 0.5487 0.084 Uiso 1 1 calc R U . . .
H87 H 0.4939 0.1626 0.5232 0.084 Uiso 1 1 calc R U . . .
C17 C 0.8745(4) 0.30768(16) 0.22416(11) 0.0518(11) Uani 1 1 d . . . . .
H88 H 0.7995 0.3173 0.2262 0.078 Uiso 1 1 calc R U . . .
H89 H 0.9226 0.3202 0.2425 0.078 Uiso 1 1 calc R U . . .
H90 H 0.8969 0.3201 0.2038 0.078 Uiso 1 1 calc R U . . .
C70 C 0.4881(4) 0.02702(18) 0.35024(10) 0.0541(12) Uani 1 1 d . . . . .
H91 H 0.4984 0.0610 0.3467 0.081 Uiso 1 1 calc R U . . .
H92 H 0.5566 0.0103 0.3484 0.081 Uiso 1 1 calc R U . . .
H93 H 0.4319 0.0149 0.3338 0.081 Uiso 1 1 calc R U . . .
C71 C 0.4528(4) 0.01911(14) 0.38415(9) 0.0400(9) Uani 1 1 d . . . . .
C29 C 0.5339(4) 0.49568(17) 0.28889(11) 0.0536(12) Uani 1 1 d . . . . .
H94 H 0.5588 0.5226 0.2781 0.064 Uiso 1 1 calc R U . . .
C53 C 0.5207(6) 0.38880(19) 0.59793(13) 0.0738(17) Uani 1 1 d . . . . .
H95 H 0.5424 0.4031 0.5780 0.111 Uiso 1 1 calc R U . . .
H96 H 0.4468 0.3761 0.5937 0.111 Uiso 1 1 calc R U . . .
H97 H 0.5226 0.4129 0.6150 0.111 Uiso 1 1 calc R U . . .
C106 C 0.3003(4) 0.31582(17) 0.49741(13) 0.0536(12) Uani 1 1 d . . . . .
H98 H 0.3511 0.3281 0.4839 0.064 Uiso 1 1 calc R U . . .
C58 C 0.6760(5) 0.14930(16) 0.56542(11) 0.0571(13) Uani 1 1 d . . . . .
H99 H 0.6631 0.1158 0.5699 0.086 Uiso 1 1 calc R U . . .
H100 H 0.6955 0.1527 0.5432 0.086 Uiso 1 1 calc R U . . .
H101 H 0.7355 0.1612 0.5808 0.086 Uiso 1 1 calc R U . . .
C140 C 0.0907(4) 0.3713(2) 0.18756(12) 0.0641(15) Uani 1 1 d . . . . .
H102 H 0.0779 0.3380 0.1818 0.096 Uiso 1 1 calc R U . . .
H103 H 0.0458 0.3802 0.2047 0.096 Uiso 1 1 calc R U . . .
H104 H 0.0714 0.3912 0.1684 0.096 Uiso 1 1 calc R U . . .
C145 C 0.4642(5) 0.22796(19) 0.23580(12) 0.0600(13) Uani 1 1 d . . . . .
H105 H 0.4469 0.2431 0.2146 0.090 Uiso 1 1 calc R U . . .
H106 H 0.5326 0.2104 0.2359 0.090 Uiso 1 1 calc R U . . .
H107 H 0.4056 0.2061 0.2398 0.090 Uiso 1 1 calc R U . . .
C68 C 0.6872(5) -0.04280(18) 0.48793(14) 0.0660(15) Uani 1 1 d . . . . .
H108 H 0.6083 -0.0431 0.4886 0.099 Uiso 1 1 calc R U . . .
H109 H 0.7053 -0.0599 0.4686 0.099 Uiso 1 1 calc R U . . .
H110 H 0.7228 -0.0582 0.5075 0.099 Uiso 1 1 calc R U . . .
C69 C 0.8478(4) 0.00750(17) 0.48558(11) 0.0497(11) Uani 1 1 d . . . . .
H111 H 0.8750 0.0400 0.4847 0.075 Uiso 1 1 calc R U . . .
H112 H 0.8825 -0.0082 0.5051 0.075 Uiso 1 1 calc R U . . .
H113 H 0.8650 -0.0099 0.4663 0.075 Uiso 1 1 calc R U . . .
C18 C 0.9990(5) 0.2401(2) 0.22076(15) 0.0722(17) Uani 1 1 d . . . . .
H114 H 1.0054 0.2055 0.2206 0.108 Uiso 1 1 calc R U . . .
H115 H 1.0207 0.2529 0.2004 0.108 Uiso 1 1 calc R U . . .
H116 H 1.0464 0.2530 0.2392 0.108 Uiso 1 1 calc R U . . .
C72 C 0.4365(5) -0.03319(17) 0.39003(12) 0.0589(13) Uani 1 1 d . . . . .
H117 H 0.4139 -0.0378 0.4118 0.088 Uiso 1 1 calc R U . . .
H118 H 0.3801 -0.0455 0.3737 0.088 Uiso 1 1 calc R U . . .
H119 H 0.5048 -0.0501 0.3884 0.088 Uiso 1 1 calc R U . . .
C146 C 0.5703(3) 0.2991(2) 0.25710(14) 0.0606(14) Uani 1 1 d . . . . .
H120 H 0.5547 0.3153 0.2361 0.091 Uiso 1 1 calc R U . . .
H121 H 0.5789 0.3227 0.2746 0.091 Uiso 1 1 calc R U . . .
H122 H 0.6374 0.2807 0.2571 0.091 Uiso 1 1 calc R U . . .
C73 C 0.3426(4) 0.04410(19) 0.38592(13) 0.0576(12) Uani 1 1 d . . . . .
H123 H 0.3508 0.0781 0.3822 0.086 Uiso 1 1 calc R U . . .
H124 H 0.2886 0.0310 0.3692 0.086 Uiso 1 1 calc R U . . .
H125 H 0.3184 0.0390 0.4075 0.086 Uiso 1 1 calc R U . . .
C59 C 0.5428(6) 0.16984(17) 0.60366(12) 0.0723(18) Uani 1 1 d . . . . .
H126 H 0.5305 0.1360 0.6071 0.108 Uiso 1 1 calc R U . . .
H127 H 0.6023 0.1810 0.6194 0.108 Uiso 1 1 calc R U . . .
H128 H 0.4764 0.1875 0.6066 0.108 Uiso 1 1 calc R U . . .
C141 C 0.2747(5) 0.3668(2) 0.17172(13) 0.0725(17) Uani 1 1 d . . . . .
H129 H 0.2643 0.3334 0.1658 0.109 Uiso 1 1 calc R U . . .
H130 H 0.2497 0.3867 0.1530 0.109 Uiso 1 1 calc R U . . .
H131 H 0.3521 0.3728 0.1782 0.109 Uiso 1 1 calc R U . . .
C107 C 0.2625(4) 0.27460(18) 0.54554(13) 0.0574(12) Uani 1 1 d . . . . .
H132 H 0.2875 0.2581 0.5649 0.069 Uiso 1 1 calc R U . . .
C54 C 0.5639(6) 0.32738(19) 0.63969(12) 0.0737(18) Uani 1 1 d . . . . .
H133 H 0.4913 0.3136 0.6348 0.111 Uiso 1 1 calc R U . . .
H134 H 0.6149 0.3027 0.6482 0.111 Uiso 1 1 calc R U . . .
H135 H 0.5613 0.3525 0.6560 0.111 Uiso 1 1 calc R U . . .
C19 C 0.8074(7) 0.2366(3) 0.19449(12) 0.097(3) Uani 1 1 d . . . . .
H136 H 0.8097 0.2019 0.1935 0.145 Uiso 1 1 calc R U . . .
H137 H 0.7327 0.2469 0.1963 0.145 Uiso 1 1 calc R U . . .
H138 H 0.8321 0.2498 0.1746 0.145 Uiso 1 1 calc R U . . .
C55 C 0.7132(5) 0.3693(2) 0.61654(14) 0.0750(17) Uani 1 1 d . . . . .
H139 H 0.7367 0.3826 0.5966 0.112 Uiso 1 1 calc R U . . .
H140 H 0.7110 0.3945 0.6328 0.112 Uiso 1 1 calc R U . . .
H141 H 0.7646 0.3447 0.6250 0.112 Uiso 1 1 calc R U . . .
C108 C 0.3363(4) 0.29182(19) 0.52590(14) 0.0614(14) Uani 1 1 d . . . . .
H142 H 0.4120 0.2873 0.5318 0.074 Uiso 1 1 calc R U . . .
C142 C 0.2274(7) 0.43007(19) 0.20843(14) 0.090(2) Uani 1 1 d . . . . .
H143 H 0.1860 0.4381 0.2266 0.136 Uiso 1 1 calc R U . . .
H144 H 0.3049 0.4359 0.2148 0.136 Uiso 1 1 calc R U . . .
H145 H 0.2026 0.4498 0.1896 0.136 Uiso 1 1 calc R U . . .
C149 C 0.3610(5) 0.21720(19) 0.37646(13) 0.0621(13) Uani 1 1 d . . . . .
H164 H 0.3628 0.2134 0.3537 0.075 Uiso 1 1 calc R U . . .
C150 C 0.4086(4) 0.25523(19) 0.39171(13) 0.0597(12) Uani 1 1 d . . . . .
H165 H 0.4411 0.2790 0.3797 0.072 Uiso 1 1 calc R U . . .
C151 C 0.3079(4) 0.18711(19) 0.42710(13) 0.0585(12) Uani 1 1 d . . . . .
C152 C 0.4097(4) 0.2594(2) 0.42516(13) 0.0613(13) Uani 1 1 d . . . . .
H166 H 0.4444 0.2858 0.4361 0.074 Uiso 1 1 calc R U . . .
C153 C 0.3089(4) 0.18334(18) 0.39389(13) 0.0596(13) Uani 1 1 d . . . . .
H167 H 0.2736 0.1573 0.3827 0.071 Uiso 1 1 calc R U . . .
C154 C 0.3613(4) 0.2259(2) 0.44237(13) 0.0606(13) Uani 1 1 d . . . . .
H168 H 0.3639 0.2290 0.4653 0.073 Uiso 1 1 calc R U . . .
C155 C 0.2547(6) 0.1507(2) 0.44647(17) 0.0808(17) Uani 1 1 d . . . . .
H169 H 0.2628 0.1598 0.4695 0.121 Uiso 1 1 calc R U . . .
H170 H 0.1772 0.1486 0.4386 0.121 Uiso 1 1 calc R U . . .
H171 H 0.2891 0.1198 0.4440 0.121 Uiso 1 1 calc R U . . .
C156 C 0.2794(8) 0.0632(3) 0.7372(3) 0.117(3) Uani 1 1 d . . . . .
C157 C 0.3462(9) 0.0531(3) 0.7143(3) 0.117(3) Uani 1 1 d . . . . .
H172 H 0.4138 0.0374 0.7193 0.140 Uiso 1 1 calc R U . . .
C158 C 0.3242(10) 0.0533(5) 0.7717(3) 0.166(5) Uani 1 1 d . . . . .
H173 H 0.2699 0.0617 0.7863 0.249 Uiso 1 1 calc R U . . .
H174 H 0.3419 0.0195 0.7741 0.249 Uiso 1 1 calc R U . . .
H175 H 0.3901 0.0721 0.7772 0.249 Uiso 1 1 calc R U . . .
C159 C 0.3079(9) 0.0680(4) 0.6817(3) 0.134(4) Uani 1 1 d . . . . .
H176 H 0.3552 0.0605 0.6658 0.160 Uiso 1 1 calc R U . . .
C160 C 0.1798(9) 0.0874(4) 0.7272(5) 0.200(9) Uani 1 1 d . . . . .
H177 H 0.1386 0.0973 0.7441 0.241 Uiso 1 1 calc R U . . .
C161 C 0.1368(13) 0.0981(6) 0.6959(4) 0.188(8) Uani 1 1 d . . . . .
H178 H 0.0635 0.1084 0.6918 0.226 Uiso 1 1 calc R U . . .
C162 C 0.2052(12) 0.0936(7) 0.6687(6) 0.335(17) Uani 1 1 d . . . . .
H179 H 0.1876 0.1046 0.6470 0.401 Uiso 1 1 calc R U . . .
O4 O 0.4260(4) 0.26980(16) 0.07059(11) 0.0938(15) Uani 1 1 d . . . . .
H180 H 0.4096 0.2557 0.0529 0.141 Uiso 1 1 calc R U . . .
C164 C 0.3654(5) 0.4512(2) 0.52828(12) 0.0668(14) Uani 1 1 d . . . . .
C165 C 0.3349(5) 0.4648(2) 0.49339(13) 0.0658(14) Uani 1 1 d . . . . .
C167 C 0.3925(5) 0.2428(3) 0.09594(14) 0.0808(18) Uani 1 1 d . . . . .
H184 H 0.4281 0.2113 0.0962 0.097 Uiso 1 1 calc R U . . .
H185 H 0.3129 0.2378 0.0922 0.097 Uiso 1 1 calc R U . . .
C168 C 0.4201(10) 0.2663(4) 0.12800(19) 0.150(5) Uani 1 1 d . . . . .
H186 H 0.3956 0.2464 0.1452 0.225 Uiso 1 1 calc R U . . .
H187 H 0.4990 0.2707 0.1319 0.225 Uiso 1 1 calc R U . . .
H188 H 0.3839 0.2972 0.1279 0.225 Uiso 1 1 calc R U . . .
C90 C -0.1137(5) 0.65851(18) 0.35303(17) 0.0403(15) Uani 0.735(11) 1 d . . P A
1
H146 H -0.1205 0.6558 0.3293 0.060 Uiso 0.735(11) 1 calc R U P A 1
H147 H -0.1577 0.6852 0.3592 0.060 Uiso 0.735(11) 1 calc R U P A 1
H148 H -0.0374 0.6638 0.3612 0.060 Uiso 0.735(11) 1 calc R U P A 1
C89 C -0.2743(5) 0.6050(2) 0.35358(18) 0.0418(16) Uani 0.735(11) 1 d . . P A 1
H149 H -0.2780 0.6024 0.3299 0.063 Uiso 0.735(11) 1 calc R U P A 1
H150 H -0.3034 0.5761 0.3625 0.063 Uiso 0.735(11) 1 calc R U P A 1
H151 H -0.3174 0.6323 0.3593 0.063 Uiso 0.735(11) 1 calc R U P A 1
C91 C -0.1444(6) 0.6161(2) 0.40388(13) 0.0450(19) Uani 0.735(11) 1 d . . P A 1
H152 H -0.1858 0.6436 0.4100 0.067 Uiso 0.735(11) 1 calc R U P A 1
H153 H -0.1728 0.5874 0.4133 0.067 Uiso 0.735(11) 1 calc R U P A 1
H154 H -0.0676 0.6200 0.4121 0.067 Uiso 0.735(11) 1 calc R U P A 1
C173 C -0.2206(16) 0.5991(6) 0.4020(4) 0.041(5) Uani 0.265(11) 1 d . . P A 2
H155 H -0.1668 0.5902 0.4201 0.062 Uiso 0.265(11) 1 calc R U P A 2
H156 H -0.2607 0.6271 0.4080 0.062 Uiso 0.265(11) 1 calc R U P A 2
H157 H -0.2714 0.5728 0.3970 0.062 Uiso 0.265(11) 1 calc R U P A 2
C174 C -0.078(2) 0.6497(7) 0.3812(8) 0.084(11) Uani 0.265(11) 1 d . . P A 2
H158 H -0.0241 0.6361 0.3976 0.126 Uiso 0.265(11) 1 calc R U P A 2
H159 H -0.0417 0.6634 0.3636 0.126 Uiso 0.265(11) 1 calc R U P A 2
H160 H -0.1191 0.6745 0.3912 0.126 Uiso 0.265(11) 1 calc R U P A 2
C175 C -0.242(3) 0.6243(11) 0.3431(5) 0.101(13) Uani 0.265(11) 1 d . . P A 2
H161 H -0.2852 0.5960 0.3368 0.152 Uiso 0.265(11) 1 calc R U P A 2
H162 H -0.2888 0.6482 0.3518 0.152 Uiso 0.265(11) 1 calc R U P A 2
H163 H -0.2114 0.6371 0.3241 0.152 Uiso 0.265(11) 1 calc R U P A 2
O3 O 0.2983(3) 0.47518(17) 0.54844(11) 0.0550(14) Uani 0.749(9) 1 d . . P B 1
O8 O 0.4548(10) 0.4635(5) 0.5436(3) 0.061(5) Uani 0.251(9) 1 d . . P B 2
O7 O 0.4743(8) 0.3578(3) 0.0670(2) 0.120(3) Uani 0.637(6) 1 d D . P C 1
H189 H 0.5191 0.3765 0.0769 0.179 Uiso 0.637(6) 1 calc R U P C 1
C171 C 0.5463(13) 0.3645(4) 0.0191(3) 0.120(6) Uani 0.637(6) 1 d . . P C 1
H190 H 0.5319 0.3732 -0.0039 0.180 Uiso 0.637(6) 1 calc R U P C 1
H191 H 0.6038 0.3849 0.0297 0.180 Uiso 0.637(6) 1 calc R U P C 1
H192 H 0.5696 0.3313 0.0209 0.180 Uiso 0.637(6) 1 calc R U P C 1
C172 C 0.4594(16) 0.3699(5) 0.0331(3) 0.143(7) Uani 0.637(6) 1 d D . P C 1
H193 H 0.4012 0.3498 0.0220 0.171 Uiso 0.637(6) 1 calc R U P C 1
H194 H 0.4354 0.4033 0.0308 0.171 Uiso 0.637(6) 1 calc R U P C 1
O9 O 0.1596(8) 0.1071(3) 0.5963(2) 0.060(3) Uani 0.363(6) 1 d . . P C 2
H197 H 0.1009 0.1179 0.5871 0.090 Uiso 0.363(6) 1 calc R U P C 2
C176 C 0.2243(13) 0.1867(5) 0.6146(3) 0.063(4) Uani 0.363(6) 1 d . . P C 2
H198 H 0.2874 0.2070 0.6126 0.094 Uiso 0.363(6) 1 calc R U P C 2
H199 H 0.1581 0.2027 0.6052 0.094 Uiso 0.363(6) 1 calc R U P C 2
H200 H 0.2189 0.1800 0.6377 0.094 Uiso 0.363(6) 1 calc R U P C 2
C177 C 0.2376(15) 0.1406(6) 0.5967(5) 0.080(5) Uani 0.363(6) 1 d . . P C 2
H201 H 0.2463 0.1486 0.5738 0.096 Uiso 0.363(6) 1 calc R U P C 2
H202 H 0.3068 0.1260 0.6061 0.096 Uiso 0.363(6) 1 calc R U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N8 1.887(3) . ?
Ni1 N7 1.888(3) . ?
Ni1 N5 1.945(3) . ?
Ni1 N6 1.947(3) . ?
Ni2 N3 1.884(3) . ?
Ni2 N1 1.891(3) . ?
Ni2 N4 1.952(3) . ?
Ni2 N2 1.958(3) . ?
P3 O2 1.486(3) . ?
P3 C97 1.799(4) . ?
P3 C104 1.814(4) . ?
P3 C96 1.820(4) . ?
P4 O1 1.488(3) . ?
P4 C24 1.803(4) . ?
P4 C30 1.807(4) . ?
P4 C36 1.817(4) . ?
N6 C110 1.379(4) . ?
N6 C109 1.398(4) . ?
N8 C75 1.347(4) . ?
N8 C148 1.397(4) . ?
N7 C114 1.346(4) . ?
N7 C129 1.395(4) . ?
N5 C92 1.383(4) . ?
N5 C93 1.406(4) . ?
N1 C42 1.337(5) . ?
N1 C43 1.386(5) . ?
N2 C2 1.359(4) . ?
N2 C5 1.406(5) . ?
N3 C1 1.337(5) . ?
N3 C3 1.399(4) . ?
C75 C77 1.386(5) . ?
C75 C80 1.416(5) . ?
C10 C12 1.370(5) . ?
C10 C13 1.399(5) . ?
C10 H1 0.9500 . ?
N4 C40 1.373(5) . ?
N4 C38 1.414(5) . ?
C1 C8 1.381(5) . ?
C1 C4 1.432(5) . ?
C96 C110 1.397(5) . ?
C96 C92 1.398(5) . ?
C114 C113 1.381(5) . ?
C114 C131 1.423(5) . ?
C133 C136 1.391(5) . ?
C133 C137 1.404(5) . ?
C133 H2 0.9500 . ?
C129 C132 1.397(5) . ?
C129 C130 1.445(5) . ?
C115 C116 1.378(5) . ?
C115 C119 1.407(5) . ?
C115 H3 0.9500 . ?
C92 C95 1.449(5) . ?
C2 C36 1.400(5) . ?
C2 C7 1.441(5) . ?
C147 C80 1.373(5) . ?
C147 C148 1.449(5) . ?
C147 H4 0.9500 . ?
C130 C131 1.361(5) . ?
C130 H5 0.9500 . ?
C97 C101 1.379(5) . ?
C97 C100 1.401(5) . ?
C3 C74 1.391(5) . ?
C3 C6 1.435(5) . ?
C134 C138 1.391(5) . ?
C134 C137 1.392(5) . ?
C134 H6 0.9500 . ?
C4 C6 1.363(5) . ?
C4 C11 1.485(5) . ?
C135 C138 1.385(5) . ?
C135 C136 1.404(5) . ?
C135 H7 0.9500 . ?
C20 C23 1.527(5) . ?
C20 C14 1.537(5) . ?
C20 C21 1.544(5) . ?
C20 C22 1.547(5) . ?
C46 C47 1.379(5) . ?
C46 C49 1.405(5) . ?
C46 H8 0.9500 . ?
C42 C41 1.394(5) . ?
C42 C45 1.419(5) . ?
C131 C120 1.469(5) . ?
C109 C113 1.374(5) . ?
C109 C111 1.429(5) . ?
C116 C120 1.431(5) . ?
C116 C113 1.489(5) . ?
C148 C132 1.394(5) . ?
C43 C74 1.396(5) . ?
C43 C44 1.449(5) . ?
C5 C8 1.383(5) . ?
C5 C9 1.424(5) . ?
C117 C119 1.390(5) . ?
C117 C118 1.407(5) . ?
C117 H9 0.9500 . ?
C136 C132 1.485(5) . ?
C36 C40 1.395(5) . ?
C118 C120 1.398(5) . ?
C118 C125 1.532(5) . ?
C60 C62 1.387(5) . ?
C60 C61 1.393(5) . ?
C60 H10 0.9500 . ?
C93 C77 1.372(5) . ?
C93 C94 1.431(5) . ?
C41 C38 1.370(5) . ?
C41 C47 1.493(5) . ?
C47 C48 1.423(5) . ?
C110 C112 1.444(5) . ?
C37 C39 1.345(5) . ?
C37 C38 1.426(5) . ?
C37 H11 0.9500 . ?
C74 C61 1.482(5) . ?
C137 C139 1.529(5) . ?
C111 C112 1.335(5) . ?
C111 H12 0.9500 . ?
C61 C64 1.401(5) . ?
C21 H13 0.9800 . ?
C21 H14 0.9800 . ?
C21 H15 0.9800 . ?
C11 C14 1.393(5) . ?
C11 C12 1.437(5) . ?
C119 C124 1.531(5) . ?
C24 C25 1.390(5) . ?
C24 C27 1.403(5) . ?
C48 C51 1.400(5) . ?
C48 C45 1.477(5) . ?
C6 H16 0.9500 . ?
C76 C81 1.401(5) . ?
C76 C83 1.431(5) . ?
C76 C80 1.486(5) . ?
C12 C8 1.487(5) . ?
C7 C9 1.342(5) . ?
C7 H17 0.9500 . ?
C44 C45 1.369(5) . ?
C44 H18 0.9500 . ?
C139 C142 1.510(7) . ?
C139 C141 1.510(6) . ?
C139 C140 1.524(6) . ?
C30 C34 1.390(5) . ?
C30 C31 1.392(6) . ?
C94 C95 1.336(5) . ?
C94 H19 0.9500 . ?
C39 C40 1.440(5) . ?
C39 H20 0.9500 . ?
C125 C128 1.530(5) . ?
C125 C126 1.536(5) . ?
C125 C127 1.545(5) . ?
C103 C106 1.382(6) . ?
C103 C104 1.398(6) . ?
C103 H21 0.9500 . ?
C138 C144 1.536(5) . ?
C126 H22 0.9800 . ?
C126 H23 0.9800 . ?
C126 H24 0.9800 . ?
C66 C69 1.505(6) . ?
C66 C68 1.526(6) . ?
C66 C67 1.530(6) . ?
C66 C65 1.531(5) . ?
C77 C83 1.488(5) . ?
C112 H25 0.9500 . ?
C95 H26 0.9500 . ?
C98 C100 1.378(5) . ?
C98 C99 1.384(6) . ?
C98 H27 0.9500 . ?
C78 C79 1.380(6) . ?
C78 C82 1.410(5) . ?
C78 C88 1.531(5) . ?
C84 C81 1.529(5) . ?
C84 C86 1.537(5) . ?
C84 C87 1.539(5) . ?
C84 C85 1.543(6) . ?
C62 C63 1.394(5) . ?
C62 C71 1.532(5) . ?
C79 C81 1.405(5) . ?
C79 H28 0.9500 . ?
C49 C50 1.395(6) . ?
C49 C52 1.521(5) . ?
C50 C51 1.401(5) . ?
C50 H29 0.9500 . ?
C22 H30 0.9800 . ?
C22 H31 0.9800 . ?
C22 H32 0.9800 . ?
C63 C65 1.396(5) . ?
C63 H33 0.9500 . ?
C99 C102 1.392(6) . ?
C99 H34 0.9500 . ?
C100 H35 0.9500 . ?
C31 C33 1.382(6) . ?
C31 H36 0.9500 . ?
C64 C65 1.393(5) . ?
C64 H37 0.9500 . ?
C25 C26 1.373(6) . ?
C25 H38 0.9500 . ?
C127 H39 0.9800 . ?
C127 H40 0.9800 . ?
C127 H41 0.9800 . ?
C51 C56 1.524(5) . ?
C13 C15 1.394(5) . ?
C13 C16 1.527(5) . ?
C14 C15 1.405(5) . ?
C9 H42 0.9500 . ?
C15 H43 0.9500 . ?
C143 C144 1.522(6) . ?
C143 H44 0.9800 . ?
C143 H45 0.9800 . ?
C143 H46 0.9800 . ?
C16 C17 1.522(6) . ?
C16 C18 1.523(6) . ?
C16 C19 1.527(6) . ?
C23 H47 0.9800 . ?
C23 H48 0.9800 . ?
C23 H49 0.9800 . ?
C26 C28 1.382(6) . ?
C26 H50 0.9500 . ?
C121 C124 1.540(6) . ?
C121 H51 0.9800 . ?
C121 H52 0.9800 . ?
C121 H53 0.9800 . ?
C104 C105 1.377(6) . ?
C85 H54 0.9800 . ?
C85 H55 0.9800 . ?
C85 H56 0.9800 . ?
C144 C146 1.529(6) . ?
C144 C145 1.534(6) . ?
C82 C83 1.382(5) . ?
C82 H57 0.9500 . ?
C32 C33 1.380(6) . ?
C32 C35 1.391(7) . ?
C32 H58 0.9500 . ?
C88 C175 1.45(3) . ?
C88 C91 1.483(7) . ?
C88 C174 1.49(2) . ?
C88 C89 1.546(7) . ?
C88 C90 1.563(7) . ?
C88 C173 1.738(15) . ?
C52 C54 1.502(6) . ?
C52 C55 1.517(7) . ?
C52 C53 1.561(7) . ?
C101 C102 1.387(6) . ?
C101 H59 0.9500 . ?
C122 C124 1.529(6) . ?
C122 H60 0.9800 . ?
C122 H61 0.9800 . ?
C122 H62 0.9800 . ?
C56 C58 1.527(7) . ?
C56 C59 1.535(6) . ?
C56 C57 1.538(7) . ?
C33 H63 0.9500 . ?
C34 C35 1.382(6) . ?
C34 H64 0.9500 . ?
C86 H65 0.9800 . ?
C86 H66 0.9800 . ?
C86 H67 0.9800 . ?
C27 C29 1.388(6) . ?
C27 H68 0.9500 . ?
C123 C124 1.529(6) . ?
C123 H69 0.9800 . ?
C123 H70 0.9800 . ?
C123 H71 0.9800 . ?
C102 H72 0.9500 . ?
C105 C107 1.383(7) . ?
C105 H73 0.9500 . ?
C128 H74 0.9800 . ?
C128 H75 0.9800 . ?
C128 H76 0.9800 . ?
C28 C29 1.377(7) . ?
C28 H77 0.9500 . ?
C87 H78 0.9800 . ?
C87 H79 0.9800 . ?
C87 H80 0.9800 . ?
C35 H81 0.9500 . ?
C67 H82 0.9800 . ?
C67 H83 0.9800 . ?
C67 H84 0.9800 . ?
C57 H85 0.9800 . ?
C57 H86 0.9800 . ?
C57 H87 0.9800 . ?
C17 H88 0.9800 . ?
C17 H89 0.9800 . ?
C17 H90 0.9800 . ?
C70 C71 1.529(6) . ?
C70 H91 0.9800 . ?
C70 H92 0.9800 . ?
C70 H93 0.9800 . ?
C71 C72 1.514(6) . ?
C71 C73 1.544(7) . ?
C29 H94 0.9500 . ?
C53 H95 0.9800 . ?
C53 H96 0.9800 . ?
C53 H97 0.9800 . ?
C106 C108 1.391(8) . ?
C106 H98 0.9500 . ?
C58 H99 0.9800 . ?
C58 H100 0.9800 . ?
C58 H101 0.9800 . ?
C140 H102 0.9800 . ?
C140 H103 0.9800 . ?
C140 H104 0.9800 . ?
C145 H105 0.9800 . ?
C145 H106 0.9800 . ?
C145 H107 0.9800 . ?
C68 H108 0.9800 . ?
C68 H109 0.9800 . ?
C68 H110 0.9800 . ?
C69 H111 0.9800 . ?
C69 H112 0.9800 . ?
C69 H113 0.9800 . ?
C18 H114 0.9800 . ?
C18 H115 0.9800 . ?
C18 H116 0.9800 . ?
C72 H117 0.9800 . ?
C72 H118 0.9800 . ?
C72 H119 0.9800 . ?
C146 H120 0.9800 . ?
C146 H121 0.9800 . ?
C146 H122 0.9800 . ?
C73 H123 0.9800 . ?
C73 H124 0.9800 . ?
C73 H125 0.9800 . ?
C59 H126 0.9800 . ?
C59 H127 0.9800 . ?
C59 H128 0.9800 . ?
C141 H129 0.9800 . ?
C141 H130 0.9800 . ?
C141 H131 0.9800 . ?
C107 C108 1.374(8) . ?
C107 H132 0.9500 . ?
C54 H133 0.9800 . ?
C54 H134 0.9800 . ?
C54 H135 0.9800 . ?
C19 H136 0.9800 . ?
C19 H137 0.9800 . ?
C19 H138 0.9800 . ?
C55 H139 0.9800 . ?
C55 H140 0.9800 . ?
C55 H141 0.9800 . ?
C108 H142 0.9500 . ?
C142 H143 0.9800 . ?
C142 H144 0.9800 . ?
C142 H145 0.9800 . ?
C149 C150 1.348(7) . ?
C149 C153 1.396(8) . ?
C149 H164 0.9500 . ?
C150 C152 1.387(7) . ?
C150 H165 0.9500 . ?
C151 C153 1.379(8) . ?
C151 C154 1.394(7) . ?
C151 C155 1.499(8) . ?
C152 C154 1.361(8) . ?
C152 H166 0.9500 . ?
C153 H167 0.9500 . ?
C154 H168 0.9500 . ?
C155 H169 0.9800 . ?
C155 H170 0.9800 . ?
C155 H171 0.9800 . ?
C156 C157 1.354(12) . ?
C156 C160 1.431(17) . ?
C156 C158 1.499(15) . ?
C157 C159 1.442(14) . ?
C157 H172 0.9500 . ?
C158 H173 0.9800 . ?
C158 H174 0.9800 . ?
C158 H175 0.9800 . ?
C159 C162 1.51(2) . ?
C159 H176 0.9500 . ?
C160 C161 1.38(2) . ?
C160 H177 0.9500 . ?
C161 C162 1.49(2) . ?
C161 H178 0.9500 . ?
C162 H179 0.9500 . ?
O4 C167 1.395(8) . ?
O4 H180 0.8400 . ?
C164 O8 1.263(14) . ?
C164 O3 1.412(7) . ?
C164 C165 1.502(7) . ?
C167 C168 1.489(10) . ?
C167 H184 0.9900 . ?
C167 H185 0.9900 . ?
C168 H186 0.9800 . ?
C168 H187 0.9800 . ?
C168 H188 0.9800 . ?
C90 H146 0.9800 . ?
C90 H147 0.9800 . ?
C90 H148 0.9800 . ?
C89 H149 0.9800 . ?
C89 H150 0.9800 . ?
C89 H151 0.9800 . ?
C91 H152 0.9800 . ?
C91 H153 0.9800 . ?
C91 H154 0.9800 . ?
C173 H155 0.9800 . ?
C173 H156 0.9800 . ?
C173 H157 0.9800 . ?
C174 H158 0.9800 . ?
C174 H159 0.9800 . ?
C174 H160 0.9800 . ?
C175 H161 0.9800 . ?
C175 H162 0.9800 . ?
C175 H163 0.9800 . ?
O7 C172 1.438(9) . ?
O7 H189 0.8400 . ?
C171 C172 1.284(19) . ?
C171 H190 0.9800 . ?
C171 H191 0.9800 . ?
C171 H192 0.9800 . ?
C172 H193 0.9900 . ?
C172 H194 0.9900 . ?
O9 C177 1.350(17) . ?
O9 H197 0.8400 . ?
C176 C177 1.52(2) . ?
C176 H198 0.9800 . ?
C176 H199 0.9800 . ?
C176 H200 0.9800 . ?
C177 H201 0.9900 . ?
C177 H202 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
N8 Ni1 N7 85.55(12) . . ?
N8 Ni1 N5 92.03(12) . . ?
N7 Ni1 N5 177.24(12) . . ?
N8 Ni1 N6 176.81(12) . . ?
N7 Ni1 N6 92.04(12) . . ?
N5 Ni1 N6 90.42(12) . . ?
N3 Ni2 N1 85.96(12) . . ?
N3 Ni2 N4 175.98(13) . . ?
N1 Ni2 N4 92.17(12) . . ?
N3 Ni2 N2 91.75(12) . . ?
N1 Ni2 N2 177.37(13) . . ?
N4 Ni2 N2 90.19(12) . . ?
O2 P3 C97 110.24(16) . . ?
O2 P3 C104 112.76(18) . . ?
C97 P3 C104 103.63(17) . . ?
O2 P3 C96 115.16(16) . . ?
C97 P3 C96 110.79(16) . . ?
C104 P3 C96 103.52(17) . . ?
O1 P4 C24 110.41(17) . . ?
O1 P4 C30 113.20(17) . . ?
C24 P4 C30 102.28(17) . . ?
O1 P4 C36 115.92(16) . . ?
C24 P4 C36 110.10(16) . . ?
C30 P4 C36 103.93(17) . . ?
C110 N6 C109 105.0(3) . . ?
C110 N6 Ni1 126.1(2) . . ?
C109 N6 Ni1 128.7(2) . . ?
C75 N8 C148 103.9(3) . . ?
C75 N8 Ni1 122.6(2) . . ?
C148 N8 Ni1 133.0(2) . . ?
C114 N7 C129 104.2(3) . . ?
C114 N7 Ni1 122.4(2) . . ?
C129 N7 Ni1 133.4(2) . . ?
C92 N5 C93 104.5(3) . . ?
C92 N5 Ni1 127.4(2) . . ?
C93 N5 Ni1 128.1(2) . . ?
C42 N1 C43 104.3(3) . . ?
C42 N1 Ni2 122.7(2) . . ?
C43 N1 Ni2 132.7(2) . . ?
C2 N2 C5 105.0(3) . . ?
C2 N2 Ni2 127.4(2) . . ?
C5 N2 Ni2 127.6(2) . . ?
C1 N3 C3 103.9(3) . . ?
C1 N3 Ni2 123.0(2) . . ?
C3 N3 Ni2 133.0(2) . . ?
N8 C75 C77 132.8(3) . . ?
N8 C75 C80 113.7(3) . . ?
C77 C75 C80 113.3(3) . . ?
C12 C10 C13 121.0(3) . . ?
C12 C10 H1 119.5 . . ?
C13 C10 H1 119.5 . . ?
C40 N4 C38 104.8(3) . . ?
C40 N4 Ni2 126.2(2) . . ?
C38 N4 Ni2 128.7(2) . . ?
N3 C1 C8 133.1(3) . . ?
N3 C1 C4 114.2(3) . . ?
C8 C1 C4 112.6(3) . . ?
C110 C96 C92 122.1(3) . . ?
C110 C96 P3 113.9(3) . . ?
C92 C96 P3 123.7(3) . . ?
N7 C114 C113 132.7(3) . . ?
N7 C114 C131 114.1(3) . . ?
C113 C114 C131 113.0(3) . . ?
C136 C133 C137 121.3(3) . . ?
C136 C133 H2 119.4 . . ?
C137 C133 H2 119.4 . . ?
N7 C129 C132 123.0(3) . . ?
N7 C129 C130 109.3(3) . . ?
C132 C129 C130 127.7(3) . . ?
C116 C115 C119 120.0(3) . . ?
C116 C115 H3 120.0 . . ?
C119 C115 H3 120.0 . . ?
N5 C92 C96 123.9(3) . . ?
N5 C92 C95 110.0(3) . . ?
C96 C92 C95 126.0(3) . . ?
N2 C2 C36 124.6(3) . . ?
N2 C2 C7 110.4(3) . . ?
C36 C2 C7 124.8(3) . . ?
C80 C147 C148 105.9(3) . . ?
C80 C147 H4 127.0 . . ?
C148 C147 H4 127.0 . . ?
C131 C130 C129 107.9(3) . . ?
C131 C130 H5 126.1 . . ?
C129 C130 H5 126.1 . . ?
C101 C97 C100 119.7(4) . . ?
C101 C97 P3 117.3(3) . . ?
C100 C97 P3 123.0(3) . . ?
C74 C3 N3 122.7(3) . . ?
C74 C3 C6 127.5(3) . . ?
N3 C3 C6 109.7(3) . . ?
C138 C134 C137 122.8(3) . . ?
C138 C134 H6 118.6 . . ?
C137 C134 H6 118.6 . . ?
C6 C4 C1 104.2(3) . . ?
C6 C4 C11 149.8(3) . . ?
C1 C4 C11 106.0(3) . . ?
C138 C135 C136 121.5(3) . . ?
C138 C135 H7 119.3 . . ?
C136 C135 H7 119.3 . . ?
C23 C20 C14 113.5(3) . . ?
C23 C20 C21 107.0(3) . . ?
C14 C20 C21 109.5(3) . . ?
C23 C20 C22 107.2(3) . . ?
C14 C20 C22 109.6(3) . . ?
C21 C20 C22 109.9(3) . . ?
C47 C46 C49 120.1(3) . . ?
C47 C46 H8 120.0 . . ?
C49 C46 H8 120.0 . . ?
N1 C42 C41 133.1(3) . . ?
N1 C42 C45 114.2(3) . . ?
C41 C42 C45 112.0(3) . . ?
C130 C131 C114 104.6(3) . . ?
C130 C131 C120 149.0(3) . . ?
C114 C131 C120 106.1(3) . . ?
C113 C109 N6 121.3(3) . . ?
C113 C109 C111 128.6(3) . . ?
N6 C109 C111 109.6(3) . . ?
C115 C116 C120 121.6(3) . . ?
C115 C116 C113 129.5(3) . . ?
C120 C116 C113 108.9(3) . . ?
C132 C148 N8 122.4(3) . . ?
C132 C148 C147 127.0(3) . . ?
N8 C148 C147 110.4(3) . . ?
N1 C43 C74 123.5(3) . . ?
N1 C43 C44 109.9(3) . . ?
C74 C43 C44 126.6(3) . . ?
C8 C5 N2 121.0(3) . . ?
C8 C5 C9 128.3(3) . . ?
N2 C5 C9 109.7(3) . . ?
C119 C117 C118 124.3(3) . . ?
C119 C117 H9 117.9 . . ?
C118 C117 H9 117.9 . . ?
C133 C136 C135 118.8(3) . . ?
C133 C136 C132 121.8(3) . . ?
C135 C136 C132 119.4(3) . . ?
C40 C36 C2 122.0(3) . . ?
C40 C36 P4 114.7(3) . . ?
C2 C36 P4 123.2(3) . . ?
C120 C118 C117 117.3(3) . . ?
C120 C118 C125 122.1(3) . . ?
C117 C118 C125 120.6(3) . . ?
C62 C60 C61 121.9(3) . . ?
C62 C60 H10 119.1 . . ?
C61 C60 H10 119.1 . . ?
C77 C93 N5 121.1(3) . . ?
C77 C93 C94 127.8(3) . . ?
N5 C93 C94 110.2(3) . . ?
C38 C41 C42 121.0(3) . . ?
C38 C41 C47 132.7(3) . . ?
C42 C41 C47 105.1(3) . . ?
C46 C47 C48 121.3(3) . . ?
C46 C47 C41 129.6(3) . . ?
C48 C47 C41 109.1(3) . . ?
N6 C110 C96 125.2(3) . . ?
N6 C110 C112 110.2(3) . . ?
C96 C110 C112 124.6(3) . . ?
C39 C37 C38 107.6(3) . . ?
C39 C37 H11 126.2 . . ?
C38 C37 H11 126.2 . . ?
C109 C113 C114 121.1(3) . . ?
C109 C113 C116 133.1(3) . . ?
C114 C113 C116 105.1(3) . . ?
C3 C74 C43 120.2(3) . . ?
C3 C74 C61 119.7(3) . . ?
C43 C74 C61 120.0(3) . . ?
C134 C137 C133 117.6(3) . . ?
C134 C137 C139 121.9(3) . . ?
C133 C137 C139 120.5(3) . . ?
C112 C111 C109 108.1(3) . . ?
C112 C111 H12 125.9 . . ?
C109 C111 H12 125.9 . . ?
C60 C61 C64 118.8(3) . . ?
C60 C61 C74 119.4(3) . . ?
C64 C61 C74 121.8(3) . . ?
C20 C21 H13 109.5 . . ?
C20 C21 H14 109.5 . . ?
H13 C21 H14 109.5 . . ?
C20 C21 H15 109.5 . . ?
H13 C21 H15 109.5 . . ?
H14 C21 H15 109.5 . . ?
C14 C11 C12 119.3(3) . . ?
C14 C11 C4 134.0(3) . . ?
C12 C11 C4 106.4(3) . . ?
C117 C119 C115 117.6(3) . . ?
C117 C119 C124 122.9(3) . . ?
C115 C119 C124 119.4(3) . . ?
C25 C24 C27 118.9(4) . . ?
C25 C24 P4 122.8(3) . . ?
C27 C24 P4 118.3(3) . . ?
C118 C120 C116 119.1(3) . . ?
C118 C120 C131 133.9(3) . . ?
C116 C120 C131 106.9(3) . . ?
C51 C48 C47 119.5(3) . . ?
C51 C48 C45 134.0(3) . . ?
C47 C48 C45 106.5(3) . . ?
C4 C6 C3 107.8(3) . . ?
C4 C6 H16 126.1 . . ?
C3 C6 H16 126.1 . . ?
C81 C76 C83 119.9(3) . . ?
C81 C76 C80 133.8(3) . . ?
C83 C76 C80 106.3(3) . . ?
C10 C12 C11 120.9(3) . . ?
C10 C12 C8 130.1(3) . . ?
C11 C12 C8 108.8(3) . . ?
C9 C7 C2 107.3(3) . . ?
C9 C7 H17 126.3 . . ?
C2 C7 H17 126.3 . . ?
C41 C38 N4 121.1(3) . . ?
C41 C38 C37 128.7(3) . . ?
N4 C38 C37 109.7(3) . . ?
C148 C132 C129 120.2(3) . . ?
C148 C132 C136 121.1(3) . . ?
C129 C132 C136 118.7(3) . . ?
C45 C44 C43 106.6(3) . . ?
C45 C44 H18 126.7 . . ?
C43 C44 H18 126.7 . . ?
C142 C139 C141 108.7(5) . . ?
C142 C139 C140 108.2(5) . . ?
C141 C139 C140 107.0(4) . . ?
C142 C139 C137 109.1(3) . . ?
C141 C139 C137 113.0(3) . . ?
C140 C139 C137 110.7(3) . . ?
C34 C30 C31 118.4(4) . . ?
C34 C30 P4 117.6(3) . . ?
C31 C30 P4 123.8(3) . . ?
C95 C94 C93 107.5(3) . . ?
C95 C94 H19 126.3 . . ?
C93 C94 H19 126.3 . . ?
C37 C39 C40 107.5(3) . . ?
C37 C39 H20 126.2 . . ?
C40 C39 H20 126.2 . . ?
C128 C125 C118 112.3(3) . . ?
C128 C125 C126 107.4(3) . . ?
C118 C125 C126 110.0(3) . . ?
C128 C125 C127 107.8(3) . . ?
C118 C125 C127 108.7(3) . . ?
C126 C125 C127 110.7(3) . . ?
C106 C103 C104 120.3(4) . . ?
C106 C103 H21 119.9 . . ?
C104 C103 H21 119.9 . . ?
C135 C138 C134 118.0(3) . . ?
C135 C138 C144 122.2(3) . . ?
C134 C138 C144 119.8(3) . . ?
C125 C126 H22 109.5 . . ?
C125 C126 H23 109.5 . . ?
H22 C126 H23 109.5 . . ?
C125 C126 H24 109.5 . . ?
H22 C126 H24 109.5 . . ?
H23 C126 H24 109.5 . . ?
C1 C8 C5 120.5(3) . . ?
C1 C8 C12 105.8(3) . . ?
C5 C8 C12 132.4(3) . . ?
C69 C66 C68 108.0(4) . . ?
C69 C66 C67 109.4(4) . . ?
C68 C66 C67 106.9(4) . . ?
C69 C66 C65 110.7(3) . . ?
C68 C66 C65 113.2(3) . . ?
C67 C66 C65 108.6(3) . . ?
C93 C77 C75 120.8(3) . . ?
C93 C77 C83 133.1(3) . . ?
C75 C77 C83 104.8(3) . . ?
N4 C40 C36 125.4(3) . . ?
N4 C40 C39 110.4(3) . . ?
C36 C40 C39 124.2(3) . . ?
C111 C112 C110 107.0(3) . . ?
C111 C112 H25 126.5 . . ?
C110 C112 H25 126.5 . . ?
C94 C95 C92 107.6(3) . . ?
C94 C95 H26 126.2 . . ?
C92 C95 H26 126.2 . . ?
C100 C98 C99 120.5(4) . . ?
C100 C98 H27 119.8 . . ?
C99 C98 H27 119.8 . . ?
C79 C78 C82 118.7(3) . . ?
C79 C78 C88 121.5(3) . . ?
C82 C78 C88 119.8(4) . . ?
C81 C84 C86 109.0(3) . . ?
C81 C84 C87 112.2(3) . . ?
C86 C84 C87 107.4(3) . . ?
C81 C84 C85 110.2(3) . . ?
C86 C84 C85 110.7(3) . . ?
C87 C84 C85 107.4(3) . . ?
C60 C62 C63 117.6(3) . . ?
C60 C62 C71 119.1(3) . . ?
C63 C62 C71 123.3(3) . . ?
C78 C79 C81 124.1(3) . . ?
C78 C79 H28 117.9 . . ?
C81 C79 H28 117.9 . . ?
C50 C49 C46 117.7(3) . . ?
C50 C49 C52 122.3(3) . . ?
C46 C49 C52 120.0(3) . . ?
C49 C50 C51 123.8(3) . . ?
C49 C50 H29 118.1 . . ?
C51 C50 H29 118.1 . . ?
C20 C22 H30 109.5 . . ?
C20 C22 H31 109.5 . . ?
H30 C22 H31 109.5 . . ?
C20 C22 H32 109.5 . . ?
H30 C22 H32 109.5 . . ?
H31 C22 H32 109.5 . . ?
C62 C63 C65 122.8(3) . . ?
C62 C63 H33 118.6 . . ?
C65 C63 H33 118.6 . . ?
C98 C99 C102 119.6(4) . . ?
C98 C99 H34 120.2 . . ?
C102 C99 H34 120.2 . . ?
C98 C100 C97 119.9(3) . . ?
C98 C100 H35 120.1 . . ?
C97 C100 H35 120.1 . . ?
C147 C80 C75 106.0(3) . . ?
C147 C80 C76 148.0(3) . . ?
C75 C80 C76 106.0(3) . . ?
C33 C31 C30 121.3(4) . . ?
C33 C31 H36 119.4 . . ?
C30 C31 H36 119.4 . . ?
C65 C64 C61 121.2(3) . . ?
C65 C64 H37 119.4 . . ?
C61 C64 H37 119.4 . . ?
C26 C25 C24 120.8(4) . . ?
C26 C25 H38 119.6 . . ?
C24 C25 H38 119.6 . . ?
C125 C127 H39 109.5 . . ?
C125 C127 H40 109.5 . . ?
H39 C127 H40 109.5 . . ?
C125 C127 H41 109.5 . . ?
H39 C127 H41 109.5 . . ?
H40 C127 H41 109.5 . . ?
C48 C51 C50 117.4(4) . . ?
C48 C51 C56 122.4(3) . . ?
C50 C51 C56 120.2(3) . . ?
C76 C81 C79 116.7(3) . . ?
C76 C81 C84 122.3(3) . . ?
C79 C81 C84 121.0(3) . . ?
C15 C13 C10 116.8(3) . . ?
C15 C13 C16 121.3(3) . . ?
C10 C13 C16 121.9(3) . . ?
C11 C14 C15 116.9(3) . . ?
C11 C14 C20 122.7(3) . . ?
C15 C14 C20 120.2(3) . . ?
C7 C9 C5 107.3(3) . . ?
C7 C9 H42 126.4 . . ?
C5 C9 H42 126.4 . . ?
C13 C15 C14 124.7(3) . . ?
C13 C15 H43 117.6 . . ?
C14 C15 H43 117.6 . . ?
C144 C143 H44 109.5 . . ?
C144 C143 H45 109.5 . . ?
H44 C143 H45 109.5 . . ?
C144 C143 H46 109.5 . . ?
H44 C143 H46 109.5 . . ?
H45 C143 H46 109.5 . . ?
C64 C65 C63 117.7(3) . . ?
C64 C65 C66 119.9(3) . . ?
C63 C65 C66 122.4(3) . . ?
C17 C16 C18 108.1(4) . . ?
C17 C16 C13 111.8(3) . . ?
C18 C16 C13 109.2(3) . . ?
C17 C16 C19 107.0(4) . . ?
C18 C16 C19 110.2(5) . . ?
C13 C16 C19 110.5(4) . . ?
C20 C23 H47 109.5 . . ?
C20 C23 H48 109.5 . . ?
H47 C23 H48 109.5 . . ?
C20 C23 H49 109.5 . . ?
H47 C23 H49 109.5 . . ?
H48 C23 H49 109.5 . . ?
C25 C26 C28 120.1(4) . . ?
C25 C26 H50 120.0 . . ?
C28 C26 H50 120.0 . . ?
C124 C121 H51 109.5 . . ?
C124 C121 H52 109.5 . . ?
H51 C121 H52 109.5 . . ?
C124 C121 H53 109.5 . . ?
H51 C121 H53 109.5 . . ?
H52 C121 H53 109.5 . . ?
C105 C104 C103 119.5(4) . . ?
C105 C104 P3 118.8(3) . . ?
C103 C104 P3 121.3(3) . . ?
C84 C85 H54 109.5 . . ?
C84 C85 H55 109.5 . . ?
H54 C85 H55 109.5 . . ?
C84 C85 H56 109.5 . . ?
H54 C85 H56 109.5 . . ?
H55 C85 H56 109.5 . . ?
C143 C144 C146 108.0(4) . . ?
C143 C144 C145 108.5(4) . . ?
C146 C144 C145 109.9(4) . . ?
C143 C144 C138 112.6(3) . . ?
C146 C144 C138 108.4(3) . . ?
C145 C144 C138 109.4(3) . . ?
C83 C82 C78 119.2(4) . . ?
C83 C82 H57 120.4 . . ?
C78 C82 H57 120.4 . . ?
C33 C32 C35 120.1(4) . . ?
C33 C32 H58 120.0 . . ?
C35 C32 H58 120.0 . . ?
C175 C88 C174 118.7(19) . . ?
C175 C88 C78 111.5(9) . . ?
C91 C88 C78 110.4(4) . . ?
C174 C88 C78 110.0(9) . . ?
C91 C88 C89 111.8(5) . . ?
C78 C88 C89 107.5(4) . . ?
C91 C88 C90 109.3(4) . . ?
C78 C88 C90 111.0(4) . . ?
C89 C88 C90 106.9(4) . . ?
C175 C88 C173 104.1(14) . . ?
C174 C88 C173 100.5(11) . . ?
C78 C88 C173 111.2(6) . . ?
C82 C83 C76 121.2(3) . . ?
C82 C83 C77 129.5(3) . . ?
C76 C83 C77 109.2(3) . . ?
C54 C52 C55 110.0(5) . . ?
C54 C52 C49 113.8(4) . . ?
C55 C52 C49 109.1(4) . . ?
C54 C52 C53 107.2(4) . . ?
C55 C52 C53 107.6(5) . . ?
C49 C52 C53 109.0(4) . . ?
C97 C101 C102 120.2(4) . . ?
C97 C101 H59 119.9 . . ?
C102 C101 H59 119.9 . . ?
C44 C45 C42 104.9(3) . . ?
C44 C45 C48 147.8(4) . . ?
C42 C45 C48 106.9(3) . . ?
C124 C122 H60 109.5 . . ?
C124 C122 H61 109.5 . . ?
H60 C122 H61 109.5 . . ?
C124 C122 H62 109.5 . . ?
H60 C122 H62 109.5 . . ?
H61 C122 H62 109.5 . . ?
C51 C56 C58 109.3(4) . . ?
C51 C56 C59 112.3(4) . . ?
C58 C56 C59 107.7(4) . . ?
C51 C56 C57 109.8(4) . . ?
C58 C56 C57 111.0(4) . . ?
C59 C56 C57 106.8(4) . . ?
C32 C33 C31 119.5(4) . . ?
C32 C33 H63 120.2 . . ?
C31 C33 H63 120.2 . . ?
C35 C34 C30 120.7(4) . . ?
C35 C34 H64 119.6 . . ?
C30 C34 H64 119.6 . . ?
C84 C86 H65 109.5 . . ?
C84 C86 H66 109.5 . . ?
H65 C86 H66 109.5 . . ?
C84 C86 H67 109.5 . . ?
H65 C86 H67 109.5 . . ?
H66 C86 H67 109.5 . . ?
C29 C27 C24 119.8(4) . . ?
C29 C27 H68 120.1 . . ?
C24 C27 H68 120.1 . . ?
C124 C123 H69 109.5 . . ?
C124 C123 H70 109.5 . . ?
H69 C123 H70 109.5 . . ?
C124 C123 H71 109.5 . . ?
H69 C123 H71 109.5 . . ?
H70 C123 H71 109.5 . . ?
C101 C102 C99 120.1(4) . . ?
C101 C102 H72 119.9 . . ?
C99 C102 H72 119.9 . . ?
C122 C124 C123 107.9(3) . . ?
C122 C124 C119 108.4(3) . . ?
C123 C124 C119 112.0(3) . . ?
C122 C124 C121 109.4(3) . . ?
C123 C124 C121 109.1(3) . . ?
C119 C124 C121 109.9(3) . . ?
C104 C105 C107 120.1(5) . . ?
C104 C105 H73 119.9 . . ?
C107 C105 H73 119.9 . . ?
C125 C128 H74 109.5 . . ?
C125 C128 H75 109.5 . . ?
H74 C128 H75 109.5 . . ?
C125 C128 H76 109.5 . . ?
H74 C128 H76 109.5 . . ?
H75 C128 H76 109.5 . . ?
C29 C28 C26 120.3(4) . . ?
C29 C28 H77 119.8 . . ?
C26 C28 H77 119.8 . . ?
C84 C87 H78 109.5 . . ?
C84 C87 H79 109.5 . . ?
H78 C87 H79 109.5 . . ?
C84 C87 H80 109.5 . . ?
H78 C87 H80 109.5 . . ?
H79 C87 H80 109.5 . . ?
C34 C35 C32 119.9(4) . . ?
C34 C35 H81 120.1 . . ?
C32 C35 H81 120.1 . . ?
C66 C67 H82 109.5 . . ?
C66 C67 H83 109.5 . . ?
H82 C67 H83 109.5 . . ?
C66 C67 H84 109.5 . . ?
H82 C67 H84 109.5 . . ?
H83 C67 H84 109.5 . . ?
C56 C57 H85 109.5 . . ?
C56 C57 H86 109.5 . . ?
H85 C57 H86 109.5 . . ?
C56 C57 H87 109.5 . . ?
H85 C57 H87 109.5 . . ?
H86 C57 H87 109.5 . . ?
C16 C17 H88 109.5 . . ?
C16 C17 H89 109.5 . . ?
H88 C17 H89 109.5 . . ?
C16 C17 H90 109.5 . . ?
H88 C17 H90 109.5 . . ?
H89 C17 H90 109.5 . . ?
C71 C70 H91 109.5 . . ?
C71 C70 H92 109.5 . . ?
H91 C70 H92 109.5 . . ?
C71 C70 H93 109.5 . . ?
H91 C70 H93 109.5 . . ?
H92 C70 H93 109.5 . . ?
C72 C71 C70 110.2(4) . . ?
C72 C71 C62 112.4(3) . . ?
C70 C71 C62 108.8(3) . . ?
C72 C71 C73 107.7(4) . . ?
C70 C71 C73 108.5(4) . . ?
C62 C71 C73 109.1(3) . . ?
C28 C29 C27 120.1(4) . . ?
C28 C29 H94 119.9 . . ?
C27 C29 H94 119.9 . . ?
C52 C53 H95 109.5 . . ?
C52 C53 H96 109.5 . . ?
H95 C53 H96 109.5 . . ?
C52 C53 H97 109.5 . . ?
H95 C53 H97 109.5 . . ?
H96 C53 H97 109.5 . . ?
C103 C106 C108 119.5(5) . . ?
C103 C106 H98 120.2 . . ?
C108 C106 H98 120.2 . . ?
C56 C58 H99 109.5 . . ?
C56 C58 H100 109.5 . . ?
H99 C58 H100 109.5 . . ?
C56 C58 H101 109.5 . . ?
H99 C58 H101 109.5 . . ?
H100 C58 H101 109.5 . . ?
C139 C140 H102 109.5 . . ?
C139 C140 H103 109.5 . . ?
H102 C140 H103 109.5 . . ?
C139 C140 H104 109.5 . . ?
H102 C140 H104 109.5 . . ?
H103 C140 H104 109.5 . . ?
C144 C145 H105 109.5 . . ?
C144 C145 H106 109.5 . . ?
H105 C145 H106 109.5 . . ?
C144 C145 H107 109.5 . . ?
H105 C145 H107 109.5 . . ?
H106 C145 H107 109.5 . . ?
C66 C68 H108 109.5 . . ?
C66 C68 H109 109.5 . . ?
H108 C68 H109 109.5 . . ?
C66 C68 H110 109.5 . . ?
H108 C68 H110 109.5 . . ?
H109 C68 H110 109.5 . . ?
C66 C69 H111 109.5 . . ?
C66 C69 H112 109.5 . . ?
H111 C69 H112 109.5 . . ?
C66 C69 H113 109.5 . . ?
H111 C69 H113 109.5 . . ?
H112 C69 H113 109.5 . . ?
C16 C18 H114 109.5 . . ?
C16 C18 H115 109.5 . . ?
H114 C18 H115 109.5 . . ?
C16 C18 H116 109.5 . . ?
H114 C18 H116 109.5 . . ?
H115 C18 H116 109.5 . . ?
C71 C72 H117 109.5 . . ?
C71 C72 H118 109.5 . . ?
H117 C72 H118 109.5 . . ?
C71 C72 H119 109.5 . . ?
H117 C72 H119 109.5 . . ?
H118 C72 H119 109.5 . . ?
C144 C146 H120 109.5 . . ?
C144 C146 H121 109.5 . . ?
H120 C146 H121 109.5 . . ?
C144 C146 H122 109.5 . . ?
H120 C146 H122 109.5 . . ?
H121 C146 H122 109.5 . . ?
C71 C73 H123 109.5 . . ?
C71 C73 H124 109.5 . . ?
H123 C73 H124 109.5 . . ?
C71 C73 H125 109.5 . . ?
H123 C73 H125 109.5 . . ?
H124 C73 H125 109.5 . . ?
C56 C59 H126 109.5 . . ?
C56 C59 H127 109.5 . . ?
H126 C59 H127 109.5 . . ?
C56 C59 H128 109.5 . . ?
H126 C59 H128 109.5 . . ?
H127 C59 H128 109.5 . . ?
C139 C141 H129 109.5 . . ?
C139 C141 H130 109.5 . . ?
H129 C141 H130 109.5 . . ?
C139 C141 H131 109.5 . . ?
H129 C141 H131 109.5 . . ?
H130 C141 H131 109.5 . . ?
C108 C107 C105 120.5(5) . . ?
C108 C107 H132 119.7 . . ?
C105 C107 H132 119.7 . . ?
C52 C54 H133 109.5 . . ?
C52 C54 H134 109.5 . . ?
H133 C54 H134 109.5 . . ?
C52 C54 H135 109.5 . . ?
H133 C54 H135 109.5 . . ?
H134 C54 H135 109.5 . . ?
C16 C19 H136 109.5 . . ?
C16 C19 H137 109.5 . . ?
H136 C19 H137 109.5 . . ?
C16 C19 H138 109.5 . . ?
H136 C19 H138 109.5 . . ?
H137 C19 H138 109.5 . . ?
C52 C55 H139 109.5 . . ?
C52 C55 H140 109.5 . . ?
H139 C55 H140 109.5 . . ?
C52 C55 H141 109.5 . . ?
H139 C55 H141 109.5 . . ?
H140 C55 H141 109.5 . . ?
C107 C108 C106 120.0(5) . . ?
C107 C108 H142 120.0 . . ?
C106 C108 H142 120.0 . . ?
C139 C142 H143 109.5 . . ?
C139 C142 H144 109.5 . . ?
H143 C142 H144 109.5 . . ?
C139 C142 H145 109.5 . . ?
H143 C142 H145 109.5 . . ?
H144 C142 H145 109.5 . . ?
C150 C149 C153 120.4(5) . . ?
C150 C149 H164 119.8 . . ?
C153 C149 H164 119.8 . . ?
C149 C150 C152 119.4(5) . . ?
C149 C150 H165 120.3 . . ?
C152 C150 H165 120.3 . . ?
C153 C151 C154 117.2(5) . . ?
C153 C151 C155 122.1(5) . . ?
C154 C151 C155 120.7(5) . . ?
C154 C152 C150 120.3(5) . . ?
C154 C152 H166 119.8 . . ?
C150 C152 H166 119.8 . . ?
C151 C153 C149 121.0(5) . . ?
C151 C153 H167 119.5 . . ?
C149 C153 H167 119.5 . . ?
C152 C154 C151 121.5(5) . . ?
C152 C154 H168 119.2 . . ?
C151 C154 H168 119.2 . . ?
C151 C155 H169 109.5 . . ?
C151 C155 H170 109.5 . . ?
H169 C155 H170 109.5 . . ?
C151 C155 H171 109.5 . . ?
H169 C155 H171 109.5 . . ?
H170 C155 H171 109.5 . . ?
C157 C156 C160 118.0(12) . . ?
C157 C156 C158 115.9(10) . . ?
C160 C156 C158 125.6(11) . . ?
C156 C157 C159 115.5(11) . . ?
C156 C157 H172 122.3 . . ?
C159 C157 H172 122.3 . . ?
C156 C158 H173 109.5 . . ?
C156 C158 H174 109.5 . . ?
H173 C158 H174 109.5 . . ?
C156 C158 H175 109.5 . . ?
H173 C158 H175 109.5 . . ?
H174 C158 H175 109.5 . . ?
C157 C159 C162 130.8(13) . . ?
C157 C159 H176 114.6 . . ?
C162 C159 H176 114.6 . . ?
C161 C160 C156 127.5(13) . . ?
C161 C160 H177 116.3 . . ?
C156 C160 H177 116.3 . . ?
C160 C161 C162 120.0(17) . . ?
C160 C161 H178 120.0 . . ?
C162 C161 H178 120.0 . . ?
C161 C162 C159 107(2) . . ?
C161 C162 H179 126.4 . . ?
C159 C162 H179 126.4 . . ?
C167 O4 H180 109.5 . . ?
O8 C164 C165 122.0(8) . . ?
O3 C164 C165 109.9(5) . . ?
O4 C167 C168 111.5(7) . . ?
O4 C167 H184 109.3 . . ?
C168 C167 H184 109.3 . . ?
O4 C167 H185 109.3 . . ?
C168 C167 H185 109.3 . . ?
H184 C167 H185 108.0 . . ?
C167 C168 H186 109.5 . . ?
C167 C168 H187 109.5 . . ?
H186 C168 H187 109.5 . . ?
C167 C168 H188 109.5 . . ?
H186 C168 H188 109.5 . . ?
H187 C168 H188 109.5 . . ?
C88 C90 H146 109.5 . . ?
C88 C90 H147 109.5 . . ?
H146 C90 H147 109.5 . . ?
C88 C90 H148 109.5 . . ?
H146 C90 H148 109.5 . . ?
H147 C90 H148 109.5 . . ?
C88 C89 H149 109.5 . . ?
C88 C89 H150 109.5 . . ?
H149 C89 H150 109.5 . . ?
C88 C89 H151 109.5 . . ?
H149 C89 H151 109.5 . . ?
H150 C89 H151 109.5 . . ?
C88 C91 H152 109.5 . . ?
C88 C91 H153 109.5 . . ?
H152 C91 H153 109.5 . . ?
C88 C91 H154 109.5 . . ?
H152 C91 H154 109.5 . . ?
H153 C91 H154 109.5 . . ?
C88 C173 H155 109.5 . . ?
C88 C173 H156 109.5 . . ?
H155 C173 H156 109.5 . . ?
C88 C173 H157 109.5 . . ?
H155 C173 H157 109.5 . . ?
H156 C173 H157 109.5 . . ?
C88 C174 H158 109.5 . . ?
C88 C174 H159 109.5 . . ?
H158 C174 H159 109.5 . . ?
C88 C174 H160 109.5 . . ?
H158 C174 H160 109.5 . . ?
H159 C174 H160 109.5 . . ?
C88 C175 H161 109.5 . . ?
C88 C175 H162 109.5 . . ?
H161 C175 H162 109.5 . . ?
C88 C175 H163 109.5 . . ?
H161 C175 H163 109.5 . . ?
H162 C175 H163 109.5 . . ?
C172 O7 H189 109.5 . . ?
C172 C171 H190 109.5 . . ?
C172 C171 H191 109.5 . . ?
H190 C171 H191 109.5 . . ?
C172 C171 H192 109.5 . . ?
H190 C171 H192 109.5 . . ?
H191 C171 H192 109.5 . . ?
C171 C172 O7 112.6(14) . . ?
C171 C172 H193 109.1 . . ?
O7 C172 H193 109.1 . . ?
C171 C172 H194 109.1 . . ?
O7 C172 H194 109.1 . . ?
H193 C172 H194 107.8 . . ?
C177 O9 H197 109.5 . . ?
C177 C176 H198 109.5 . . ?
C177 C176 H199 109.5 . . ?
H198 C176 H199 109.5 . . ?
C177 C176 H200 109.5 . . ?
H198 C176 H200 109.5 . . ?
H199 C176 H200 109.5 . . ?
O9 C177 C176 119.5(15) . . ?
O9 C177 H201 107.4 . . ?
C176 C177 H201 107.4 . . ?
O9 C177 H202 107.4 . . ?
C176 C177 H202 107.4 . . ?
H201 C177 H202 107.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N7 Ni1 N8 C75 171.7(3) . . . . ?
N5 Ni1 N8 C75 -7.0(3) . . . . ?
N7 Ni1 N8 C148 -18.0(3) . . . . ?
N5 Ni1 N8 C148 163.3(3) . . . . ?
N8 Ni1 N7 C114 -169.0(3) . . . . ?
N6 Ni1 N7 C114 13.1(3) . . . . ?
N8 Ni1 N7 C129 8.6(3) . . . . ?
N6 Ni1 N7 C129 -169.3(3) . . . . ?
N3 Ni2 N1 C42 174.0(3) . . . . ?
N4 Ni2 N1 C42 -9.6(3) . . . . ?
N3 Ni2 N1 C43 -13.2(3) . . . . ?
N4 Ni2 N1 C43 163.2(3) . . . . ?
N1 Ni2 N3 C1 -169.6(3) . . . . ?
N2 Ni2 N3 C1 9.1(3) . . . . ?
N1 Ni2 N3 C3 14.5(3) . . . . ?
N2 Ni2 N3 C3 -166.8(3) . . . . ?
C148 N8 C75 C77 -177.8(4) . . . . ?
Ni1 N8 C75 C77 -5.1(6) . . . . ?
C148 N8 C75 C80 -2.7(4) . . . . ?
Ni1 N8 C75 C80 170.0(2) . . . . ?
C3 N3 C1 C8 -179.7(4) . . . . ?
Ni2 N3 C1 C8 3.4(6) . . . . ?
C3 N3 C1 C4 3.4(4) . . . . ?
Ni2 N3 C1 C4 -173.5(2) . . . . ?
O2 P3 C96 C110 -58.8(3) . . . . ?
C97 P3 C96 C110 175.3(3) . . . . ?
C104 P3 C96 C110 64.8(3) . . . . ?
O2 P3 C96 C92 127.3(3) . . . . ?
C97 P3 C96 C92 1.3(3) . . . . ?
C104 P3 C96 C92 -109.2(3) . . . . ?
C129 N7 C114 C113 173.2(4) . . . . ?
Ni1 N7 C114 C113 -8.6(5) . . . . ?
C129 N7 C114 C131 -0.6(4) . . . . ?
Ni1 N7 C114 C131 177.6(2) . . . . ?
C114 N7 C129 C132 179.3(3) . . . . ?
Ni1 N7 C129 C132 1.3(5) . . . . ?
C114 N7 C129 C130 0.4(4) . . . . ?
Ni1 N7 C129 C130 -177.5(2) . . . . ?
C93 N5 C92 C96 -179.5(3) . . . . ?
Ni1 N5 C92 C96 1.1(5) . . . . ?
C93 N5 C92 C95 3.5(4) . . . . ?
Ni1 N5 C92 C95 -175.9(2) . . . . ?
C110 C96 C92 N5 -19.2(5) . . . . ?
P3 C96 C92 N5 154.3(3) . . . . ?
C110 C96 C92 C95 157.3(3) . . . . ?
P3 C96 C92 C95 -29.2(5) . . . . ?
C5 N2 C2 C36 -179.3(3) . . . . ?
Ni2 N2 C2 C36 -0.6(5) . . . . ?
C5 N2 C2 C7 -3.5(4) . . . . ?
Ni2 N2 C2 C7 175.3(2) . . . . ?
N7 C129 C130 C131 -0.1(4) . . . . ?
C132 C129 C130 C131 -178.9(3) . . . . ?
O2 P3 C97 C101 -21.3(3) . . . . ?
C104 P3 C97 C101 -142.2(3) . . . . ?
C96 P3 C97 C101 107.4(3) . . . . ?
O2 P3 C97 C100 159.5(3) . . . . ?
C104 P3 C97 C100 38.6(3) . . . . ?
C96 P3 C97 C100 -71.9(3) . . . . ?
C1 N3 C3 C74 173.8(3) . . . . ?
Ni2 N3 C3 C74 -9.8(5) . . . . ?
C1 N3 C3 C6 -2.9(4) . . . . ?
Ni2 N3 C3 C6 173.6(2) . . . . ?
N3 C1 C4 C6 -2.6(4) . . . . ?
C8 C1 C4 C6 179.9(3) . . . . ?
N3 C1 C4 C11 176.6(3) . . . . ?
C8 C1 C4 C11 -0.9(4) . . . . ?
C43 N1 C42 C41 -170.2(4) . . . . ?
Ni2 N1 C42 C41 4.3(6) . . . . ?
C43 N1 C42 C45 -1.4(4) . . . . ?
Ni2 N1 C42 C45 173.1(3) . . . . ?
C129 C130 C131 C114 -0.2(4) . . . . ?
C129 C130 C131 C120 -172.0(5) . . . . ?
N7 C114 C131 C130 0.5(4) . . . . ?
C113 C114 C131 C130 -174.6(3) . . . . ?
N7 C114 C131 C120 176.1(3) . . . . ?
C113 C114 C131 C120 1.1(4) . . . . ?
C110 N6 C109 C113 -171.5(3) . . . . ?
Ni1 N6 C109 C113 3.6(5) . . . . ?
C110 N6 C109 C111 1.2(4) . . . . ?
Ni1 N6 C109 C111 176.3(2) . . . . ?
C119 C115 C116 C120 2.6(5) . . . . ?
C119 C115 C116 C113 -176.0(3) . . . . ?
C75 N8 C148 C132 -170.8(3) . . . . ?
Ni1 N8 C148 C132 17.6(5) . . . . ?
C75 N8 C148 C147 3.7(4) . . . . ?
Ni1 N8 C148 C147 -167.9(2) . . . . ?
C80 C147 C148 C132 170.7(3) . . . . ?
C80 C147 C148 N8 -3.5(4) . . . . ?
C42 N1 C43 C74 -179.0(3) . . . . ?
Ni2 N1 C43 C74 7.2(6) . . . . ?
C42 N1 C43 C44 2.2(4) . . . . ?
Ni2 N1 C43 C44 -171.5(3) . . . . ?
C2 N2 C5 C8 -164.8(3) . . . . ?
Ni2 N2 C5 C8 16.4(5) . . . . ?
C2 N2 C5 C9 4.8(4) . . . . ?
Ni2 N2 C5 C9 -173.9(2) . . . . ?
C137 C133 C136 C135 0.3(5) . . . . ?
C137 C133 C136 C132 -178.7(3) . . . . ?
C138 C135 C136 C133 -1.9(5) . . . . ?
C138 C135 C136 C132 177.1(3) . . . . ?
N2 C2 C36 C40 17.1(5) . . . . ?
C7 C2 C36 C40 -158.2(3) . . . . ?
N2 C2 C36 P4 -159.2(3) . . . . ?
C7 C2 C36 P4 25.5(5) . . . . ?
O1 P4 C36 C40 72.3(3) . . . . ?
C24 P4 C36 C40 -161.5(3) . . . . ?
C30 P4 C36 C40 -52.6(3) . . . . ?
O1 P4 C36 C2 -111.1(3) . . . . ?
C24 P4 C36 C2 15.1(3) . . . . ?
C30 P4 C36 C2 124.1(3) . . . . ?
C119 C117 C118 C120 0.4(5) . . . . ?
C119 C117 C118 C125 -179.6(3) . . . . ?
C92 N5 C93 C77 164.6(3) . . . . ?
Ni1 N5 C93 C77 -16.0(5) . . . . ?
C92 N5 C93 C94 -5.1(4) . . . . ?
Ni1 N5 C93 C94 174.3(2) . . . . ?
N1 C42 C41 C38 5.7(6) . . . . ?
C45 C42 C41 C38 -163.2(3) . . . . ?
N1 C42 C41 C47 175.3(4) . . . . ?
C45 C42 C41 C47 6.3(4) . . . . ?
C49 C46 C47 C48 -1.0(6) . . . . ?
C49 C46 C47 C41 177.7(4) . . . . ?
C38 C41 C47 C46 -17.0(7) . . . . ?
C42 C41 C47 C46 175.2(4) . . . . ?
C38 C41 C47 C48 161.9(4) . . . . ?
C42 C41 C47 C48 -5.9(4) . . . . ?
C109 N6 C110 C96 -176.4(3) . . . . ?
Ni1 N6 C110 C96 8.3(5) . . . . ?
C109 N6 C110 C112 0.9(4) . . . . ?
Ni1 N6 C110 C112 -174.3(2) . . . . ?
C92 C96 C110 N6 14.4(6) . . . . ?
P3 C96 C110 N6 -159.7(3) . . . . ?
C92 C96 C110 C112 -162.6(3) . . . . ?
P3 C96 C110 C112 23.4(5) . . . . ?
N6 C109 C113 C114 6.5(5) . . . . ?
C111 C109 C113 C114 -164.6(4) . . . . ?
N6 C109 C113 C116 175.1(3) . . . . ?
C111 C109 C113 C116 4.0(7) . . . . ?
N7 C114 C113 C109 -4.1(6) . . . . ?
C131 C114 C113 C109 169.7(3) . . . . ?
N7 C114 C113 C116 -175.5(4) . . . . ?
C131 C114 C113 C116 -1.7(4) . . . . ?
C115 C116 C113 C109 10.5(6) . . . . ?
C120 C116 C113 C109 -168.3(4) . . . . ?
C115 C116 C113 C114 -179.6(4) . . . . ?
C120 C116 C113 C114 1.6(4) . . . . ?
N3 C3 C74 C43 -2.7(5) . . . . ?
C6 C3 C74 C43 173.4(3) . . . . ?
N3 C3 C74 C61 177.0(3) . . . . ?
C6 C3 C74 C61 -7.0(6) . . . . ?
N1 C43 C74 C3 3.8(6) . . . . ?
C44 C43 C74 C3 -177.6(4) . . . . ?
N1 C43 C74 C61 -175.8(3) . . . . ?
C44 C43 C74 C61 2.7(6) . . . . ?
C138 C134 C137 C133 -2.7(5) . . . . ?
C138 C134 C137 C139 175.3(3) . . . . ?
C136 C133 C137 C134 1.9(5) . . . . ?
C136 C133 C137 C139 -176.1(3) . . . . ?
C113 C109 C111 C112 169.0(4) . . . . ?
N6 C109 C111 C112 -3.0(4) . . . . ?
C62 C60 C61 C64 -0.6(5) . . . . ?
C62 C60 C61 C74 179.8(3) . . . . ?
C3 C74 C61 C60 -54.5(5) . . . . ?
C43 C74 C61 C60 125.2(4) . . . . ?
C3 C74 C61 C64 125.9(4) . . . . ?
C43 C74 C61 C64 -54.4(5) . . . . ?
C6 C4 C11 C14 9.4(9) . . . . ?
C1 C4 C11 C14 -169.0(4) . . . . ?
C6 C4 C11 C12 -177.1(6) . . . . ?
C1 C4 C11 C12 4.5(4) . . . . ?
C118 C117 C119 C115 -0.1(5) . . . . ?
C118 C117 C119 C124 179.3(3) . . . . ?
C116 C115 C119 C117 -1.4(5) . . . . ?
C116 C115 C119 C124 179.2(3) . . . . ?
O1 P4 C24 C25 -170.0(3) . . . . ?
C30 P4 C24 C25 -49.2(4) . . . . ?
C36 P4 C24 C25 60.8(4) . . . . ?
O1 P4 C24 C27 8.4(4) . . . . ?
C30 P4 C24 C27 129.1(3) . . . . ?
C36 P4 C24 C27 -120.9(3) . . . . ?
C117 C118 C120 C116 0.8(5) . . . . ?
C125 C118 C120 C116 -179.3(3) . . . . ?
C117 C118 C120 C131 177.5(4) . . . . ?
C125 C118 C120 C131 -2.5(6) . . . . ?
C115 C116 C120 C118 -2.3(5) . . . . ?
C113 C116 C120 C118 176.6(3) . . . . ?
C115 C116 C120 C131 -179.9(3) . . . . ?
C113 C116 C120 C131 -1.0(4) . . . . ?
C130 C131 C120 C118 -5.2(9) . . . . ?
C114 C131 C120 C118 -177.0(4) . . . . ?
C130 C131 C120 C116 171.8(5) . . . . ?
C114 C131 C120 C116 0.0(4) . . . . ?
C46 C47 C48 C51 3.8(6) . . . . ?
C41 C47 C48 C51 -175.1(3) . . . . ?
C46 C47 C48 C45 -177.7(3) . . . . ?
C41 C47 C48 C45 3.3(4) . . . . ?
C1 C4 C6 C3 0.6(4) . . . . ?
C11 C4 C6 C3 -177.9(6) . . . . ?
C74 C3 C6 C4 -175.1(4) . . . . ?
N3 C3 C6 C4 1.4(4) . . . . ?
C13 C10 C12 C11 5.4(5) . . . . ?
C13 C10 C12 C8 -169.2(3) . . . . ?
C14 C11 C12 C10 -7.3(5) . . . . ?
C4 C11 C12 C10 178.1(3) . . . . ?
C14 C11 C12 C8 168.3(3) . . . . ?
C4 C11 C12 C8 -6.3(4) . . . . ?
N2 C2 C7 C9 0.8(4) . . . . ?
C36 C2 C7 C9 176.7(3) . . . . ?
C42 C41 C38 N4 -5.7(5) . . . . ?
C47 C41 C38 N4 -171.9(3) . . . . ?
C42 C41 C38 C37 165.0(4) . . . . ?
C47 C41 C38 C37 -1.2(7) . . . . ?
C40 N4 C38 C41 170.5(3) . . . . ?
Ni2 N4 C38 C41 -3.7(5) . . . . ?
C40 N4 C38 C37 -1.8(4) . . . . ?
Ni2 N4 C38 C37 -176.0(2) . . . . ?
C39 C37 C38 C41 -168.8(4) . . . . ?
C39 C37 C38 N4 2.7(4) . . . . ?
N8 C148 C132 C129 -1.2(5) . . . . ?
C147 C148 C132 C129 -174.7(3) . . . . ?
N8 C148 C132 C136 176.4(3) . . . . ?
C147 C148 C132 C136 2.8(5) . . . . ?
N7 C129 C132 C148 -7.5(5) . . . . ?
C130 C129 C132 C148 171.2(3) . . . . ?
N7 C129 C132 C136 175.0(3) . . . . ?
C130 C129 C132 C136 -6.4(5) . . . . ?
C133 C136 C132 C148 -51.4(5) . . . . ?
C135 C136 C132 C148 129.6(4) . . . . ?
C133 C136 C132 C129 126.2(4) . . . . ?
C135 C136 C132 C129 -52.8(5) . . . . ?
N1 C43 C44 C45 -2.3(4) . . . . ?
C74 C43 C44 C45 179.0(4) . . . . ?
C134 C137 C139 C142 -108.5(5) . . . . ?
C133 C137 C139 C142 69.4(5) . . . . ?
C134 C137 C139 C141 12.5(6) . . . . ?
C133 C137 C139 C141 -169.6(4) . . . . ?
C134 C137 C139 C140 132.5(4) . . . . ?
C133 C137 C139 C140 -49.6(5) . . . . ?
O1 P4 C30 C34 36.7(3) . . . . ?
C24 P4 C30 C34 -82.1(3) . . . . ?
C36 P4 C30 C34 163.3(3) . . . . ?
O1 P4 C30 C31 -149.1(3) . . . . ?
C24 P4 C30 C31 92.1(3) . . . . ?
C36 P4 C30 C31 -22.5(4) . . . . ?
C77 C93 C94 C95 -163.9(3) . . . . ?
N5 C93 C94 C95 4.9(4) . . . . ?
C38 C37 C39 C40 -2.4(4) . . . . ?
C120 C118 C125 C128 -176.8(3) . . . . ?
C117 C118 C125 C128 3.1(5) . . . . ?
C120 C118 C125 C126 -57.3(4) . . . . ?
C117 C118 C125 C126 122.6(3) . . . . ?
C120 C118 C125 C127 64.0(4) . . . . ?
C117 C118 C125 C127 -116.0(4) . . . . ?
C136 C135 C138 C134 1.1(5) . . . . ?
C136 C135 C138 C144 -178.4(3) . . . . ?
C137 C134 C138 C135 1.2(5) . . . . ?
C137 C134 C138 C144 -179.3(3) . . . . ?
N3 C1 C8 C5 -11.2(6) . . . . ?
C4 C1 C8 C5 165.7(3) . . . . ?
N3 C1 C8 C12 -179.8(4) . . . . ?
C4 C1 C8 C12 -2.9(4) . . . . ?
N2 C5 C8 C1 0.3(5) . . . . ?
C9 C5 C8 C1 -167.3(3) . . . . ?
N2 C5 C8 C12 165.3(3) . . . . ?
C9 C5 C8 C12 -2.2(6) . . . . ?
C10 C12 C8 C1 -179.2(4) . . . . ?
C11 C12 C8 C1 5.7(4) . . . . ?
C10 C12 C8 C5 14.1(6) . . . . ?
C11 C12 C8 C5 -160.9(4) . . . . ?
N5 C93 C77 C75 0.3(5) . . . . ?
C94 C93 C77 C75 168.0(3) . . . . ?
N5 C93 C77 C83 -164.7(3) . . . . ?
C94 C93 C77 C83 3.0(6) . . . . ?
N8 C75 C77 C93 11.1(6) . . . . ?
C80 C75 C77 C93 -163.9(3) . . . . ?
N8 C75 C77 C83 179.9(4) . . . . ?
C80 C75 C77 C83 4.8(4) . . . . ?
C38 N4 C40 C36 176.7(3) . . . . ?
Ni2 N4 C40 C36 -8.9(5) . . . . ?
C38 N4 C40 C39 0.3(4) . . . . ?
Ni2 N4 C40 C39 174.7(2) . . . . ?
C2 C36 C40 N4 -12.2(5) . . . . ?
P4 C36 C40 N4 164.5(3) . . . . ?
C2 C36 C40 C39 163.8(3) . . . . ?
P4 C36 C40 C39 -19.6(5) . . . . ?
C37 C39 C40 N4 1.4(4) . . . . ?
C37 C39 C40 C36 -175.1(3) . . . . ?
C109 C111 C112 C110 3.4(4) . . . . ?
N6 C110 C112 C111 -2.8(4) . . . . ?
C96 C110 C112 C111 174.6(4) . . . . ?
C93 C94 C95 C92 -2.6(4) . . . . ?
N5 C92 C95 C94 -0.6(4) . . . . ?
C96 C92 C95 C94 -177.5(3) . . . . ?
C61 C60 C62 C63 1.8(5) . . . . ?
C61 C60 C62 C71 -178.3(3) . . . . ?
C82 C78 C79 C81 1.8(6) . . . . ?
C88 C78 C79 C81 -177.3(4) . . . . ?
C47 C46 C49 C50 -2.2(5) . . . . ?
C47 C46 C49 C52 176.4(4) . . . . ?
C46 C49 C50 C51 2.8(6) . . . . ?
C52 C49 C50 C51 -175.8(4) . . . . ?
C60 C62 C63 C65 -0.7(6) . . . . ?
C71 C62 C63 C65 179.5(4) . . . . ?
C100 C98 C99 C102 1.4(6) . . . . ?
C99 C98 C100 C97 -1.5(6) . . . . ?
C101 C97 C100 C98 0.3(5) . . . . ?
P3 C97 C100 C98 179.5(3) . . . . ?
C148 C147 C80 C75 1.7(4) . . . . ?
C148 C147 C80 C76 -179.6(6) . . . . ?
N8 C75 C80 C147 0.7(4) . . . . ?
C77 C75 C80 C147 176.7(3) . . . . ?
N8 C75 C80 C76 -178.6(3) . . . . ?
C77 C75 C80 C76 -2.6(4) . . . . ?
C81 C76 C80 C147 0.1(9) . . . . ?
C83 C76 C80 C147 -179.6(6) . . . . ?
C81 C76 C80 C75 178.8(4) . . . . ?
C83 C76 C80 C75 -0.9(4) . . . . ?
C34 C30 C31 C33 -3.6(6) . . . . ?
P4 C30 C31 C33 -177.8(3) . . . . ?
C60 C61 C64 C65 -1.7(5) . . . . ?
C74 C61 C64 C65 177.8(3) . . . . ?
C27 C24 C25 C26 0.6(6) . . . . ?
P4 C24 C25 C26 178.9(3) . . . . ?
C47 C48 C51 C50 -3.2(6) . . . . ?
C45 C48 C51 C50 178.8(4) . . . . ?
C47 C48 C51 C56 176.7(4) . . . . ?
C45 C48 C51 C56 -1.3(7) . . . . ?
C49 C50 C51 C48 0.0(6) . . . . ?
C49 C50 C51 C56 -180.0(4) . . . . ?
C83 C76 C81 C79 -3.1(5) . . . . ?
C80 C76 C81 C79 177.2(4) . . . . ?
C83 C76 C81 C84 177.5(3) . . . . ?
C80 C76 C81 C84 -2.3(7) . . . . ?
C78 C79 C81 C76 0.1(6) . . . . ?
C78 C79 C81 C84 179.6(4) . . . . ?
C86 C84 C81 C76 64.0(5) . . . . ?
C87 C84 C81 C76 -177.2(4) . . . . ?
C85 C84 C81 C76 -57.5(5) . . . . ?
C86 C84 C81 C79 -115.4(4) . . . . ?
C87 C84 C81 C79 3.3(5) . . . . ?
C85 C84 C81 C79 123.0(4) . . . . ?
C12 C10 C13 C15 -1.2(5) . . . . ?
C12 C10 C13 C16 176.0(3) . . . . ?
C12 C11 C14 C15 4.8(5) . . . . ?
C4 C11 C14 C15 177.6(4) . . . . ?
C12 C11 C14 C20 -171.1(3) . . . . ?
C4 C11 C14 C20 1.7(6) . . . . ?
C23 C20 C14 C11 176.5(3) . . . . ?
C21 C20 C14 C11 57.0(4) . . . . ?
C22 C20 C14 C11 -63.7(4) . . . . ?
C23 C20 C14 C15 0.7(5) . . . . ?
C21 C20 C14 C15 -118.8(4) . . . . ?
C22 C20 C14 C15 120.6(4) . . . . ?
C2 C7 C9 C5 2.2(4) . . . . ?
C8 C5 C9 C7 164.2(4) . . . . ?
N2 C5 C9 C7 -4.5(4) . . . . ?
C10 C13 C15 C14 -1.2(5) . . . . ?
C16 C13 C15 C14 -178.4(3) . . . . ?
C11 C14 C15 C13 -0.7(5) . . . . ?
C20 C14 C15 C13 175.3(3) . . . . ?
C61 C64 C65 C63 2.7(5) . . . . ?
C61 C64 C65 C66 -175.8(3) . . . . ?
C62 C63 C65 C64 -1.5(6) . . . . ?
C62 C63 C65 C66 177.0(4) . . . . ?
C69 C66 C65 C64 -60.7(5) . . . . ?
C68 C66 C65 C64 177.9(4) . . . . ?
C67 C66 C65 C64 59.4(5) . . . . ?
C69 C66 C65 C63 120.9(4) . . . . ?
C68 C66 C65 C63 -0.5(6) . . . . ?
C67 C66 C65 C63 -119.0(4) . . . . ?
C15 C13 C16 C17 159.8(4) . . . . ?
C10 C13 C16 C17 -17.2(5) . . . . ?
C15 C13 C16 C18 -80.6(5) . . . . ?
C10 C13 C16 C18 102.4(5) . . . . ?
C15 C13 C16 C19 40.7(6) . . . . ?
C10 C13 C16 C19 -136.2(5) . . . . ?
C24 C25 C26 C28 0.4(6) . . . . ?
C106 C103 C104 C105 -2.3(6) . . . . ?
C106 C103 C104 P3 170.4(3) . . . . ?
O2 P3 C104 C105 -26.5(4) . . . . ?
C97 P3 C104 C105 92.7(3) . . . . ?
C96 P3 C104 C105 -151.6(3) . . . . ?
O2 P3 C104 C103 160.7(3) . . . . ?
C97 P3 C104 C103 -80.1(3) . . . . ?
C96 P3 C104 C103 35.6(4) . . . . ?
C135 C138 C144 C143 -1.5(5) . . . . ?
C134 C138 C144 C143 179.0(4) . . . . ?
C135 C138 C144 C146 -121.0(4) . . . . ?
C134 C138 C144 C146 59.5(5) . . . . ?
C135 C138 C144 C145 119.2(4) . . . . ?
C134 C138 C144 C145 -60.3(5) . . . . ?
C79 C78 C82 C83 -0.6(6) . . . . ?
C88 C78 C82 C83 178.5(3) . . . . ?
C79 C78 C88 C175 76.1(17) . . . . ?
C82 C78 C88 C175 -103.0(17) . . . . ?
C79 C78 C88 C91 -128.4(5) . . . . ?
C82 C78 C88 C91 52.5(6) . . . . ?
C79 C78 C88 C174 -57.8(13) . . . . ?
C82 C78 C88 C174 123.2(13) . . . . ?
C79 C78 C88 C89 109.4(5) . . . . ?
C82 C78 C88 C89 -69.6(5) . . . . ?
C79 C78 C88 C90 -7.1(6) . . . . ?
C82 C78 C88 C90 173.8(4) . . . . ?
C79 C78 C88 C173 -168.2(8) . . . . ?
C82 C78 C88 C173 12.7(9) . . . . ?
C78 C82 C83 C76 -2.3(6) . . . . ?
C78 C82 C83 C77 178.0(4) . . . . ?
C81 C76 C83 C82 4.3(5) . . . . ?
C80 C76 C83 C82 -175.9(3) . . . . ?
C81 C76 C83 C77 -176.0(3) . . . . ?
C80 C76 C83 C77 3.8(4) . . . . ?
C93 C77 C83 C82 -18.9(7) . . . . ?
C75 C77 C83 C82 174.4(4) . . . . ?
C93 C77 C83 C76 161.5(4) . . . . ?
C75 C77 C83 C76 -5.2(4) . . . . ?
C50 C49 C52 C54 -8.0(6) . . . . ?
C46 C49 C52 C54 173.4(4) . . . . ?
C50 C49 C52 C55 115.2(5) . . . . ?
C46 C49 C52 C55 -63.4(5) . . . . ?
C50 C49 C52 C53 -127.5(5) . . . . ?
C46 C49 C52 C53 53.9(5) . . . . ?
C100 C97 C101 C102 1.1(6) . . . . ?
P3 C97 C101 C102 -178.2(3) . . . . ?
C43 C44 C45 C42 1.3(4) . . . . ?
C43 C44 C45 C48 173.5(6) . . . . ?
N1 C42 C45 C44 0.1(4) . . . . ?
C41 C42 C45 C44 171.3(3) . . . . ?
N1 C42 C45 C48 -175.6(3) . . . . ?
C41 C42 C45 C48 -4.4(4) . . . . ?
C51 C48 C45 C44 6.5(10) . . . . ?
C47 C48 C45 C44 -171.7(6) . . . . ?
C51 C48 C45 C42 178.6(4) . . . . ?
C47 C48 C45 C42 0.4(4) . . . . ?
C48 C51 C56 C58 61.7(5) . . . . ?
C50 C51 C56 C58 -118.3(4) . . . . ?
C48 C51 C56 C59 -178.9(5) . . . . ?
C50 C51 C56 C59 1.1(7) . . . . ?
C48 C51 C56 C57 -60.2(6) . . . . ?
C50 C51 C56 C57 119.7(4) . . . . ?
C35 C32 C33 C31 1.5(6) . . . . ?
C30 C31 C33 C32 1.9(6) . . . . ?
C31 C30 C34 C35 1.9(6) . . . . ?
P4 C30 C34 C35 176.5(3) . . . . ?
C25 C24 C27 C29 -0.5(6) . . . . ?
P4 C24 C27 C29 -178.9(4) . . . . ?
C97 C101 C102 C99 -1.2(7) . . . . ?
C98 C99 C102 C101 -0.1(7) . . . . ?
C117 C119 C124 C122 121.6(4) . . . . ?
C115 C119 C124 C122 -59.0(4) . . . . ?
C117 C119 C124 C123 2.7(5) . . . . ?
C115 C119 C124 C123 -178.0(4) . . . . ?
C117 C119 C124 C121 -118.8(4) . . . . ?
C115 C119 C124 C121 60.6(4) . . . . ?
C103 C104 C105 C107 1.1(6) . . . . ?
P3 C104 C105 C107 -171.9(3) . . . . ?
C25 C26 C28 C29 -1.6(7) . . . . ?
C30 C34 C35 C32 1.4(6) . . . . ?
C33 C32 C35 C34 -3.1(6) . . . . ?
C60 C62 C71 C72 179.5(4) . . . . ?
C63 C62 C71 C72 -0.6(6) . . . . ?
C60 C62 C71 C70 57.2(5) . . . . ?
C63 C62 C71 C70 -123.0(4) . . . . ?
C60 C62 C71 C73 -61.0(5) . . . . ?
C63 C62 C71 C73 118.8(4) . . . . ?
C26 C28 C29 C27 1.7(8) . . . . ?
C24 C27 C29 C28 -0.7(7) . . . . ?
C104 C103 C106 C108 2.2(7) . . . . ?
C104 C105 C107 C108 0.3(7) . . . . ?
C105 C107 C108 C106 -0.4(8) . . . . ?
C103 C106 C108 C107 -0.8(7) . . . . ?
C153 C149 C150 C152 2.9(9) . . . . ?
C149 C150 C152 C154 -1.3(9) . . . . ?
C154 C151 C153 C149 -0.3(8) . . . . ?
C155 C151 C153 C149 -178.7(5) . . . . ?
C150 C149 C153 C151 -2.1(8) . . . . ?
C150 C152 C154 C151 -1.1(8) . . . . ?
C153 C151 C154 C152 1.9(8) . . . . ?
C155 C151 C154 C152 -179.7(5) . . . . ?
C160 C156 C157 C159 -0.6(12) . . . . ?
C158 C156 C157 C159 -172.8(9) . . . . ?
C156 C157 C159 C162 0.6(17) . . . . ?
C157 C156 C160 C161 7.2(17) . . . . ?
C158 C156 C160 C161 178.5(13) . . . . ?
C156 C160 C161 C162 -13(2) . . . . ?
C160 C161 C162 C159 10.7(19) . . . . ?
C157 C159 C162 C161 -5.5(18) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C94 H19 O3 0.95 2.65 3.487(5) 147.6 3_566
C39 H20 O8 0.95 2.64 3.558(16) 162.6 3_666
C112 H25 O2 0.95 2.37 3.022(5) 125.2 .
C105 H73 O4 0.95 2.64 3.552(7) 161.1 4_566
O4 H180 O2 0.84 1.85 2.672(5) 164.3 4_665
C94 H19 O3 0.95 2.65 3.487(5) 147.6 3_566
C39 H20 O8 0.95 2.64 3.558(16) 162.6 3_666

_refine_diff_density_max         0.877
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.081

