#------------------------------------------------------------------------------
#$Date: 2017-02-17 08:57:54 +0200 (Fri, 17 Feb 2017) $
#$Revision: 192220 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/71/7117139.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7117139
loop_
_publ_author_name
'Yulong Zhang'
'Na Yang'
'Xiaohua Liu'
'Jing Guo'
'Xiying Zhang'
'Lili Lin'
'Changwei Hu'
'Xiaoming Feng'
_publ_section_title
;
 Reversal of enantioselective Friedel-Crafts C3-alkylation of pyrrole by
 slightly tuning the amide units of N,N'-dioxide ligands
;
_journal_name_full               Chem.Commun.
_journal_page_first              8432
_journal_paper_doi               10.1039/C4cc10055G
_journal_volume                  51
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C44 H44 N4 Ni O6, 2(B F4), 0.5(O)'
_chemical_formula_sum            'C44 H71 B2 F8 N4 Ni O6.5'
_chemical_formula_weight         992.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2015-01-12
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.09 svn.r3130 for OlexSys, GUI svn.r4987)
;
_audit_update_record
;
2015-01-27 deposited with the CCDC.
2015-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.863(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4359(8)
_cell_length_b                   15.6364(7)
_cell_length_c                   19.2398(14)
_cell_measurement_temperature    143.15
_cell_volume                     4938.4(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      143.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_unetI/netI     0.1711
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25166
_diffrn_reflns_point_group_measured_fraction_full 0.799
_diffrn_reflns_point_group_measured_fraction_max 0.794
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.886
_exptl_absorpt_coefficient_mu    0.473
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_description       prism
_exptl_crystal_F_000             2100
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.090
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details
;
 Flack x determined using 1867 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1191
_refine_ls_number_reflns         16033
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1860
_refine_ls_R_factor_gt           0.1054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1762P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2645
_refine_ls_wR_factor_ref         0.3131
_reflns_Friedel_coverage         0.535
_reflns_Friedel_fraction_full    0.586
_reflns_Friedel_fraction_max     0.576
_reflns_number_gt                8096
_reflns_number_total             16033
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4cc10055g2.cif
_cod_data_source_block           1
_cod_database_code               7117139
#BEGIN Tags that were not found in dictionaries:
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O12-C88
 1.52 with sigma of 0.02
 O6-C87
 1.52 with sigma of 0.02
3. Rigid bond restraints
 C8, C9
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C82, C83
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C3, C4
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C37, C43
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C11, C12
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 O12, C88
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
Uanis(C56) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C87) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Rotating group:
 O7(H7A,H7B)
5.b Ternary CH refined with riding coordinates:
 C9(H9A), C12(H12), C14(H14), C16(H16), C20(H20), C24(H24), C28(H28), C30(H30),
  C40(H40), C43(H43), C52(H52), C55(H55), C57(H57), C63(H63), C67(H67),
 C71(H71), C73(H73), C83(H83), C86(H86)
5.c Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C25(H25A,H25B), C26(H26A,
 H26B), C27(H27A,H27B), C68(H68A,H68B), C69(H69A,H69B), C70(H70A,H70B),
 C72(H72A,H72B)
5.d Aromatic/amide H refined with riding coordinates:
 N4(H4), C34(H34), C35(H35), C36(H36), N9(H9), C45(H45), C46(H46), C47(H47),
 C77(H77), C78(H78), C79(H79)
5.e Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C54(H54A,
 H54B,H54C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
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 0.20727(12) 0.42426(11) 0.46344(11) 0.0428(5) Uani 1 1 d . . . . .
O1 O 0.3069(7) 0.5006(6) 0.4735(6) 0.046(3) Uani 1 1 d . . . . .
O2 O 0.2698(6) 0.3377(6) 0.4131(5) 0.041(3) Uani 1 1 d . . . . .
O3 O 0.2298(6) 0.3754(6) 0.5586(5) 0.040(2) Uani 1 1 d . . . . .
O4 O 0.1003(7) 0.3545(8) 0.4534(6) 0.054(3) Uani 1 1 d . . . . .
O5 O 0.1397(8) 0.5257(8) 0.5055(7) 0.075(4) Uani 1 1 d . . . . .
N1 N 0.4378(9) 0.5433(8) 0.4644(7) 0.050(4) Uani 1 1 d . . . . .
N2 N 0.3523(7) 0.3265(7) 0.4280(6) 0.036(3) Uani 1 1 d . . . . .
N3 N 0.2031(7) 0.2950(7) 0.5738(7) 0.039(3) Uani 1 1 d . . . . .
N4 N -0.0012(8) 0.2737(10) 0.4874(8) 0.058(4) Uani 1 1 d . . . . .
H4 H -0.0158 0.2372 0.5193 0.069 Uiso 1 1 calc R . . . .
O6 O 0.1787(7) 0.4784(8) 0.3650(6) 0.059(3) Uani 1 1 d D . . . .
C1 C 0.4218(13) 0.6211(12) 0.5782(10) 0.066(6) Uani 1 1 d . . . . .
C2 C 0.4080(11) 0.6913(14) 0.6126(11) 0.062(5) Uani 1 1 d . . . . .
C3 C 0.3913(13) 0.7675(17) 0.5783(15) 0.087(7) Uani 1 1 d . U . . .
C4 C 0.3947(11) 0.7719(12) 0.5062(14) 0.071(6) Uani 1 1 d . U . . .
C5 C 0.4106(10) 0.6958(10) 0.4651(10) 0.052(5) Uani 1 1 d . . . . .
C6 C 0.4223(9) 0.6222(9) 0.5022(9) 0.042(4) Uani 1 1 d . . . . .
C7 C 0.414(4) 0.524(2) 0.6854(16) 0.21(2) Uani 1 1 d . . . . .
C8 C 0.5385(18) 0.5153(17) 0.6154(18) 0.128(10) Uani 1 1 d . U . . .
C9 C 0.4446(15) 0.5286(14) 0.6134(13) 0.092(7) Uani 1 1 d . U . . .
H9A H 0.4179 0.4823 0.5845 0.110 Uiso 1 1 calc R . . . .
C10 C 0.4381(17) 0.7832(14) 0.3553(14) 0.103(9) Uani 1 1 d . . . . .
C11 C 0.3161(14) 0.692(2) 0.3579(14) 0.109(10) Uani 1 1 d . U . . .
C12 C 0.4016(11) 0.6968(10) 0.3859(10) 0.058(5) Uani 1 1 d . U . . .
H12 H 0.4324 0.6472 0.3676 0.070 Uiso 1 1 calc R . . . .
C13 C 0.3759(12) 0.4867(10) 0.4542(9) 0.054(5) Uani 1 1 d . . . . .
C14 C 0.4035(9) 0.4079(10) 0.4121(7) 0.042(3) Uani 1 1 d . . . . .
H14 H 0.4619 0.3958 0.4258 0.050 Uiso 1 1 calc R . . . .
C15 C 0.3954(10) 0.4149(11) 0.3342(8) 0.054(4) Uani 1 1 d . . . . .
C16 C 0.4115(12) 0.3214(11) 0.3128(8) 0.057(5) Uani 1 1 d . . . . .
H16 H 0.4709 0.3133 0.3061 0.068 Uiso 1 1 calc R . . . .
C17 C 0.3610(13) 0.2861(14) 0.2481(10) 0.073(6) Uani 1 1 d . . . . .
C18 C 0.2898(15) 0.2398(13) 0.2754(11) 0.084(7) Uani 1 1 d . . . . .
C19 C 0.3187(12) 0.2040(10) 0.3436(11) 0.065(6) Uani 1 1 d . . . . .
C20 C 0.3855(10) 0.2645(10) 0.3724(9) 0.047(4) Uani 1 1 d . . . . .
H20 H 0.4330 0.2313 0.3926 0.057 Uiso 1 1 calc R . . . .
C21 C 0.3763(9) 0.3004(9) 0.5040(8) 0.041(4) Uani 1 1 d . . . . .
H21A H 0.4355 0.2886 0.5084 0.049 Uiso 1 1 calc R . . . .
H21B H 0.3646 0.3483 0.5356 0.049 Uiso 1 1 calc R . . . .
C22 C 0.3297(11) 0.2210(9) 0.5257(8) 0.050(4) Uani 1 1 d . . . . .
H22A H 0.3517 0.2039 0.5724 0.060 Uiso 1 1 calc R . . . .
H22B H 0.3426 0.1743 0.4933 0.060 Uiso 1 1 calc R . . . .
C23 C 0.2351(10) 0.2256(10) 0.5284(9) 0.052(4) Uani 1 1 d . . . . .
H23A H 0.2117 0.2338 0.4805 0.063 Uiso 1 1 calc R . . . .
H23B H 0.2153 0.1698 0.5452 0.063 Uiso 1 1 calc R . . . .
C24 C 0.2208(11) 0.2785(13) 0.6533(10) 0.065(6) Uani 1 1 d . . . . .
H24 H 0.2163 0.2159 0.6632 0.078 Uiso 1 1 calc R . . . .
C25 C 0.3009(9) 0.3123(12) 0.6850(10) 0.061(5) Uani 1 1 d . . . . .
H25A H 0.3259 0.3538 0.6536 0.074 Uiso 1 1 calc R . . . .
H25B H 0.3398 0.2652 0.6954 0.074 Uiso 1 1 calc R . . . .
C26 C 0.2748(12) 0.3565(13) 0.7531(10) 0.070(6) Uani 1 1 d . . . . .
H26A H 0.2672 0.3142 0.7905 0.084 Uiso 1 1 calc R . . . .
H26B H 0.3152 0.3999 0.7696 0.084 Uiso 1 1 calc R . . . .
C27 C 0.1957(10) 0.3969(13) 0.7292(9) 0.060(5) Uani 1 1 d . . . . .
H27A H 0.2053 0.4476 0.6998 0.072 Uiso 1 1 calc R . . . .
H27B H 0.1649 0.4151 0.7696 0.072 Uiso 1 1 calc R . . . .
C28 C 0.1489(11) 0.3277(10) 0.6871(8) 0.053(4) Uani 1 1 d . . . . .
H28 H 0.1225 0.2884 0.7202 0.064 Uiso 1 1 calc R . . . .
C29 C 0.0851(14) 0.3543(12) 0.6299(9) 0.070(6) Uani 1 1 d . . . . .
C30 C 0.1115(10) 0.2904(11) 0.5693(9) 0.049(4) Uani 1 1 d . . . . .
H30 H 0.0953 0.2311 0.5823 0.059 Uiso 1 1 calc R . . . .
C31 C 0.0707(8) 0.3109(9) 0.4992(9) 0.037(4) Uani 1 1 d . . . . .
C32 C -0.0590(10) 0.2854(12) 0.4286(8) 0.049(4) Uani 1 1 d . . . . .
C33 C -0.0512(13) 0.2339(12) 0.3724(11) 0.066(6) Uani 1 1 d . . . . .
C34 C -0.1020(15) 0.2346(12) 0.3192(12) 0.079(7) Uani 1 1 d . . . . .
H34 H -0.0941 0.1995 0.2798 0.095 Uiso 1 1 calc R . . . .
C35 C -0.1720(13) 0.2914(16) 0.3221(11) 0.081(8) Uani 1 1 d . . . . .
H35 H -0.2132 0.2905 0.2856 0.097 Uiso 1 1 calc R . . . .
C36 C -0.1787(13) 0.3459(15) 0.3771(12) 0.077(6) Uani 1 1 d . . . . .
H36 H -0.2232 0.3846 0.3784 0.092 Uiso 1 1 calc R . . . .
C37 C -0.1172(13) 0.3434(12) 0.4329(9) 0.064(5) Uani 1 1 d . U . . .
C38 C 0.080(2) 0.1895(16) 0.304(2) 0.150(14) Uani 1 1 d . . . . .
H38A H 0.0491 0.1790 0.2600 0.225 Uiso 1 1 calc GR . . . .
H38B H 0.1280 0.1523 0.3071 0.225 Uiso 1 1 calc GR . . . .
H38C H 0.0973 0.2494 0.3063 0.225 Uiso 1 1 calc GR . . . .
C39 C -0.017(2) 0.0729(15) 0.3512(15) 0.132(12) Uani 1 1 d . . . . .
H39A H -0.0487 0.0563 0.3910 0.197 Uiso 1 1 calc GR . . . .
H39B H 0.0259 0.0307 0.3448 0.197 Uiso 1 1 calc GR . . . .
H39C H -0.0533 0.0753 0.3092 0.197 Uiso 1 1 calc GR . . . .
C40 C 0.0249(16) 0.1697(15) 0.3662(13) 0.093(8) Uani 1 1 d . . . . .
H40 H 0.0586 0.1689 0.4109 0.112 Uiso 1 1 calc R . . . .
C41 C -0.1075(16) 0.4979(15) 0.4642(10) 0.088(7) Uani 1 1 d . . . . .
H41A H -0.0613 0.4957 0.4340 0.133 Uiso 1 1 calc GR . . . .
H41B H -0.0946 0.5365 0.5033 0.133 Uiso 1 1 calc GR . . . .
H41C H -0.1558 0.5189 0.4376 0.133 Uiso 1 1 calc GR . . . .
C42 C -0.2050(11) 0.4028(17) 0.5268(13) 0.093(8) Uani 1 1 d . . . . .
H42A H -0.2480 0.4247 0.4944 0.139 Uiso 1 1 calc GR . . . .
H42B H -0.2019 0.4382 0.5689 0.139 Uiso 1 1 calc GR . . . .
H42C H -0.2174 0.3436 0.5392 0.139 Uiso 1 1 calc GR . . . .
C43 C -0.1248(13) 0.4057(14) 0.4927(11) 0.080(6) Uani 1 1 d . U . . .
H43 H -0.0810 0.3918 0.5289 0.096 Uiso 1 1 calc R . . . .
Ni2 Ni 0.71574(11) 0.39910(10) 0.03963(10) 0.0378(5) Uani 1 1 d . . . . .
O7 O 0.6908(7) 0.3438(7) 0.1351(5) 0.049(3) Uani 1 1 d . . . . .
H7A H 0.7091 0.2911 0.1370 0.073 Uiso 1 1 d GR . . . .
H7B H 0.6380 0.3432 0.1397 0.073 Uiso 1 1 d GR . . . .
O8 O 0.8171(5) 0.3252(6) 0.0293(6) 0.039(3) Uani 1 1 d . . . . .
O9 O 0.7844(6) 0.4821(6) 0.0953(5) 0.039(2) Uani 1 1 d . . . . .
O10 O 0.6082(6) 0.4673(8) 0.0480(6) 0.050(3) Uani 1 1 d . . . . .
O11 O 0.7338(5) 0.4537(5) -0.0536(6) 0.036(2) Uani 1 1 d . . . . .
O12 O 0.6472(6) 0.2993(7) -0.0096(6) 0.055(3) Uani 1 1 d D U . . .
N6 N 0.9476(8) 0.2845(9) 0.0333(8) 0.049(4) Uani 1 1 d . . . . .
N7 N 0.8644(7) 0.4927(8) 0.0840(7) 0.040(3) Uani 1 1 d . . . . .
N8 N 0.7028(8) 0.5365(7) -0.0656(7) 0.039(3) Uani 1 1 d . . . . .
N9 N 0.5065(8) 0.5522(9) 0.0098(7) 0.044(3) Uani 1 1 d . . . . .
H9 H 0.4860 0.5835 -0.0248 0.053 Uiso 1 1 calc R . . . .
C44 C 0.9040(9) 0.1309(10) 0.0239(9) 0.046(4) Uani 1 1 d . . . . .
C45 C 0.8849(10) 0.0621(11) -0.0172(12) 0.058(5) Uani 1 1 d . . . . .
H45 H 0.8713 0.0092 0.0034 0.070 Uiso 1 1 calc R . . . .
C46 C 0.8854(10) 0.0691(13) -0.0878(13) 0.066(6) Uani 1 1 d . . . . .
H46 H 0.8750 0.0197 -0.1156 0.079 Uiso 1 1 calc R . . . .
C47 C 0.9002(11) 0.1444(14) -0.1192(11) 0.072(6) Uani 1 1 d . . . . .
H47 H 0.8942 0.1482 -0.1685 0.086 Uiso 1 1 calc R . . . .
C48 C 0.9243(10) 0.2175(11) -0.0802(9) 0.050(4) Uani 1 1 d . . . . .
C49 C 0.9254(9) 0.2105(9) -0.0101(9) 0.043(4) Uani 1 1 d . . . . .
C50 C 0.8247(11) 0.1220(19) 0.1284(11) 0.095(8) Uani 1 1 d . . . . .
H50A H 0.7945 0.1738 0.1145 0.143 Uiso 1 1 calc GR . . . .
H50B H 0.8272 0.1171 0.1793 0.143 Uiso 1 1 calc GR . . . .
H50C H 0.7969 0.0718 0.1080 0.143 Uiso 1 1 calc GR . . . .
C51 C 0.9620(16) 0.0542(18) 0.1319(14) 0.116(10) Uani 1 1 d . . . . .
H51A H 0.9438 -0.0001 0.1110 0.173 Uiso 1 1 calc GR . . . .
H51B H 0.9593 0.0508 0.1826 0.173 Uiso 1 1 calc GR . . . .
H51C H 1.0182 0.0656 0.1200 0.173 Uiso 1 1 calc GR . . . .
C52 C 0.9065(12) 0.1267(11) 0.1040(10) 0.060(5) Uani 1 1 d . . . . .
H52 H 0.9308 0.1817 0.1217 0.072 Uiso 1 1 calc R . . . .
C53 C 1.0462(17) 0.3066(15) -0.1123(16) 0.127(12) Uani 1 1 d . . . . .
H53A H 1.0650 0.3199 -0.0643 0.190 Uiso 1 1 calc GR . . . .
H53B H 1.0644 0.3516 -0.1434 0.190 Uiso 1 1 calc GR . . . .
H53C H 1.0690 0.2516 -0.1260 0.190 Uiso 1 1 calc GR . . . .
C54 C 0.9109(18) 0.3157(18) -0.1870(13) 0.124(11) Uani 1 1 d . . . . .
H54A H 0.9380 0.2824 -0.2222 0.187 Uiso 1 1 calc GR . . . .
H54B H 0.9127 0.3766 -0.1989 0.187 Uiso 1 1 calc GR . . . .
H54C H 0.8540 0.2973 -0.1853 0.187 Uiso 1 1 calc GR . . . .
C55 C 0.9538(14) 0.3017(12) -0.1169(10) 0.073(6) Uani 1 1 d . . . . .
H55 H 0.9353 0.3497 -0.0872 0.088 Uiso 1 1 calc R . . . .
C56 C 0.8850(9) 0.3370(9) 0.0494(7) 0.033(3) Uani 1 1 d . U . . .
C57 C 0.9140(9) 0.4118(9) 0.0945(9) 0.051(4) Uani 1 1 d . . . . .
H57 H 0.9710 0.4253 0.0820 0.061 Uiso 1 1 calc R . . . .
C58 C 0.9160(12) 0.3957(11) 0.1710(8) 0.058(5) Uani 1 1 d . . . . .
C59 C 0.9359(13) 0.4888(12) 0.1998(10) 0.070(6) Uani 1 1 d . . . . .
C60 C 0.907(2) 0.5095(18) 0.2655(14) 0.122(11) Uani 1 1 d . . . . .
C61 C 0.8276(19) 0.5481(18) 0.2472(13) 0.106(10) Uani 1 1 d . . . . .
C62 C 0.8376(14) 0.6099(12) 0.1762(13) 0.093(9) Uani 1 1 d . . . . .
C63 C 0.9055(10) 0.5492(11) 0.1440(10) 0.056(5) Uani 1 1 d . . . . .
H63 H 0.9513 0.5839 0.1264 0.067 Uiso 1 1 calc R . . . .
C64 C 0.8801(9) 0.5281(10) 0.0126(8) 0.041(4) Uani 1 1 d . . . . .
C65 C 0.8320(9) 0.6070(9) -0.0099(9) 0.042(4) Uani 1 1 d . . . . .
C66 C 0.7377(10) 0.6036(9) -0.0125(9) 0.049(4) Uani 1 1 d . . . . .
C67 C 0.7175(9) 0.5587(10) -0.1442(8) 0.043(4) Uani 1 1 d . . . . .
H67 H 0.7097 0.6216 -0.1515 0.051 Uiso 1 1 calc R . . . .
C68 C 0.7979(11) 0.5326(12) -0.1717(10) 0.058(5) Uani 1 1 d . . . . .
H68A H 0.8280 0.4931 -0.1395 0.070 Uiso 1 1 calc R . . . .
H68B H 0.8324 0.5827 -0.1810 0.070 Uiso 1 1 calc R . . . .
C69 C 0.7681(12) 0.4864(13) -0.2408(9) 0.071(6) Uani 1 1 d . . . . .
H69A H 0.7595 0.5284 -0.2790 0.085 Uiso 1 1 calc R . . . .
H69B H 0.8090 0.4439 -0.2546 0.085 Uiso 1 1 calc R . . . .
C70 C 0.6908(11) 0.4436(14) -0.2263(9) 0.063(5) Uani 1 1 d . . . . .
H70A H 0.7004 0.3899 -0.1998 0.076 Uiso 1 1 calc R . . . .
H70B H 0.6583 0.4309 -0.2697 0.076 Uiso 1 1 calc R . . . .
C71 C 0.6489(11) 0.5112(12) -0.1823(8) 0.055(5) Uani 1 1 d . . . . .
H71 H 0.6188 0.5519 -0.2144 0.066 Uiso 1 1 calc R . . . .
C72 C 0.5894(9) 0.4789(11) -0.1271(9) 0.051(4) Uani 1 1 d . . . . .
H72A H 0.5317 0.4858 -0.1435 0.061 Uiso 1 1 calc R . . . .
H72B H 0.5998 0.4183 -0.1145 0.061 Uiso 1 1 calc R . . . .
C73 C 0.6121(9) 0.5387(10) -0.0671(8) 0.041(4) Uani 1 1 d . . . . .
H73 H 0.5934 0.5978 -0.0799 0.049 Uiso 1 1 calc R . . . .
C74 C 0.5790(9) 0.5155(11) 0.0034(8) 0.042(4) Uani 1 1 d . . . . .
C75 C 0.4598(9) 0.5426(11) 0.0719(9) 0.045(4) Uani 1 1 d . . . . .
C76 C 0.4696(13) 0.5983(12) 0.1273(10) 0.064(5) Uani 1 1 d . . . . .
C77 C 0.4150(13) 0.5925(12) 0.1817(12) 0.071(6) Uani 1 1 d . . . . .
H77 H 0.4209 0.6300 0.2204 0.085 Uiso 1 1 calc R . . . .
C78 C 0.3555(12) 0.5348(12) 0.1790(11) 0.068(5) Uani 1 1 d . . . . .
H78 H 0.3189 0.5319 0.2156 0.081 Uiso 1 1 calc R . . . .
C79 C 0.3459(10) 0.4758(11) 0.1204(10) 0.055(5) Uani 1 1 d . . . . .
H79 H 0.3032 0.4347 0.1192 0.066 Uiso 1 1 calc R . . . .
C80 C 0.3963(10) 0.4791(9) 0.0686(8) 0.043(4) Uani 1 1 d . . . . .
C81 C 0.5163(18) 0.7552(14) 0.1518(16) 0.114(10) Uani 1 1 d . . . . .
C82 C 0.6102(12) 0.6393(16) 0.1766(16) 0.100(9) Uani 1 1 d . U . . .
C83 C 0.5417(13) 0.6649(12) 0.1321(10) 0.071(5) Uani 1 1 d . U . . .
H83 H 0.5623 0.6691 0.0841 0.085 Uiso 1 1 calc R . . . .
C84 C 0.3055(13) 0.4129(18) -0.0224(9) 0.091(7) Uani 1 1 d . . . . .
H84A H 0.2672 0.3866 0.0086 0.137 Uiso 1 1 calc GR . . . .
H84B H 0.3060 0.3802 -0.0658 0.137 Uiso 1 1 calc GR . . . .
H84C H 0.2886 0.4719 -0.0327 0.137 Uiso 1 1 calc GR . . . .
C85 C 0.4078(14) 0.3267(13) 0.0386(11) 0.078(6) Uani 1 1 d . . . . .
H85A H 0.4566 0.3290 0.0700 0.117 Uiso 1 1 calc GR . . . .
H85B H 0.4176 0.2884 -0.0004 0.117 Uiso 1 1 calc GR . . . .
H85C H 0.3619 0.3051 0.0641 0.117 Uiso 1 1 calc GR . . . .
C86 C 0.3888(11) 0.4131(13) 0.0120(11) 0.069(5) Uani 1 1 d . . . . .
H86 H 0.4286 0.4276 -0.0238 0.083 Uiso 1 1 calc R . . . .
F13 F 0.0587(12) 0.6396(10) 0.4171(8) 0.144(7) Uani 1 1 d . . . . .
F14 F -0.0006(6) 0.6878(7) 0.3163(7) 0.079(4) Uani 1 1 d . . . . .
F15 F 0.1006(8) 0.7620(9) 0.3665(8) 0.111(5) Uani 1 1 d . . . . .
F16 F 0.1240(8) 0.6336(7) 0.3178(6) 0.082(3) Uani 1 1 d . . . . .
B4 B 0.0687(17) 0.6806(13) 0.3519(12) 0.064(6) Uani 1 1 d . . . . .
F9 F 0.6027(7) 0.4941(9) 0.4394(7) 0.091(4) Uani 1 1 d . . . . .
F10 F 0.6277(9) 0.4547(7) 0.3300(7) 0.097(4) Uani 1 1 d . . . . .
F11 F 0.6995(8) 0.5577(8) 0.3842(7) 0.090(4) Uani 1 1 d . . . . .
F12 F 0.5718(8) 0.5833(8) 0.3518(7) 0.096(4) Uani 1 1 d . . . . .
B3 B 0.6247(15) 0.5255(15) 0.3725(13) 0.063(6) Uani 1 1 d . . . . .
F1 F 0.1523(8) 0.3679(6) 0.1722(7) 0.092(4) Uani 1 1 d . . . . .
F2 F 0.0917(7) 0.2445(8) 0.1426(8) 0.096(4) Uani 1 1 d . . . . .
F3 F 0.1096(7) 0.3429(8) 0.0602(7) 0.091(4) Uani 1 1 d . . . . .
F4 F 0.2170(5) 0.2710(7) 0.1114(6) 0.074(3) Uani 1 1 d . . . . .
B1 B 0.1405(12) 0.3066(15) 0.1229(13) 0.062(6) Uani 1 1 d . . . . .
F5 F 0.4220(9) 0.6766(8) 0.9225(6) 0.107(5) Uani 1 1 d . . . . .
F6 F 0.4875(6) 0.6495(7) 0.8283(8) 0.087(4) Uani 1 1 d . . . . .
F7 F 0.3946(6) 0.5572(6) 0.8602(7) 0.074(3) Uani 1 1 d . . . . .
F8 F 0.3544(6) 0.6831(6) 0.8171(6) 0.064(3) Uani 1 1 d . . . . .
B2 B 0.4116(12) 0.6432(13) 0.8535(13) 0.058(6) Uani 1 1 d . . . . .
O13 O 0.5647(10) 0.4102(11) 0.2016(9) 0.107(5) Uani 1 1 d . . . . .
C87 C 0.134(2) 0.436(2) 0.3071(18) 0.173(15) Uani 1 1 d D U . . .
C88 C 0.6965(12) 0.2357(15) -0.0580(14) 0.107(9) Uani 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Ni1 O4 175.7(5) . .
O1 Ni1 O5 87.6(5) . .
O1 Ni1 O6 89.5(5) . .
O2 Ni1 O1 90.7(4) . .
O2 Ni1 O3 96.3(4) . .
O2 Ni1 O4 93.1(5) . .
O2 Ni1 O5 172.8(5) . .
O2 Ni1 O6 86.1(4) . .
O3 Ni1 O1 91.5(4) . .
O3 Ni1 O4 90.1(4) . .
O3 Ni1 O5 90.7(5) . .
O3 Ni1 O6 177.3(5) . .
O4 Ni1 O5 88.4(5) . .
O4 Ni1 O6 88.7(5) . .
O6 Ni1 O5 86.9(5) . .
C13 O1 Ni1 128.2(11) . .
N2 O2 Ni1 120.8(8) . .
N3 O3 Ni1 120.0(8) . .
C31 O4 Ni1 126.0(10) . .
C13 N1 C6 118.3(15) . .
O2 N2 C14 112.9(10) . .
O2 N2 C20 108.0(10) . .
O2 N2 C21 115.5(11) . .
C20 N2 C14 99.3(11) . .
C21 N2 C14 106.6(10) . .
C21 N2 C20 113.6(11) . .
O3 N3 C23 114.5(12) . .
O3 N3 C24 108.3(11) . .
O3 N3 C30 111.2(10) . .
C23 N3 C24 113.3(12) . .
C23 N3 C30 108.0(12) . .
C30 N3 C24 100.7(13) . .
C31 N4 H4 115.8 . .
C31 N4 C32 128.3(15) . .
C32 N4 H4 115.8 . .
C87 O6 Ni1 125.5(17) . .
C2 C1 C6 120.4(18) . .
C2 C1 C9 125.2(19) . .
C6 C1 C9 114.3(17) . .
C1 C2 C3 121(2) . .
C2 C3 C4 120(2) . .
C3 C4 C5 121(2) . .
C4 C5 C12 121.5(16) . .
C6 C5 C4 115.4(18) . .
C6 C5 C12 122.4(15) . .
N1 C6 C1 119.9(14) . .
C5 C6 N1 118.4(15) . .
C5 C6 C1 121.7(16) . .
C1 C9 H9A 108.9 . .
C7 C9 C1 110(2) . .
C7 C9 C8 110(3) . .
C7 C9 H9A 108.9 . .
C8 C9 C1 109.6(18) . .
C8 C9 H9A 108.9 . .
C5 C12 C10 110.9(15) . .
C5 C12 H12 108.6 . .
C10 C12 H12 108.6 . .
C11 C12 C5 113.9(18) . .
C11 C12 C10 106.0(19) . .
C11 C12 H12 108.6 . .
O1 C13 N1 122.5(16) . .
O1 C13 C14 126.6(16) . .
N1 C13 C14 110.8(16) . .
N2 C14 H14 108.3 . .
C13 C14 N2 111.6(12) . .
C13 C14 H14 108.3 . .
C15 C14 N2 103.5(12) . .
C15 C14 C13 116.7(13) . .
C15 C14 H14 108.3 . .
C14 C15 C16 100.9(12) . .
C15 C16 H16 109.6 . .
C15 C16 C17 117.1(15) . .
C17 C16 H16 109.6 . .
C20 C16 C15 107.0(14) . .
C20 C16 H16 109.6 . .
C20 C16 C17 103.6(15) . .
C18 C17 C16 106.6(16) . .
C19 C18 C17 105.8(18) . .
C18 C19 C20 106.2(16) . .
N2 C20 H20 110.5 . .
C16 C20 N2 105.8(12) . .
C16 C20 C19 108.1(14) . .
C16 C20 H20 110.5 . .
C19 C20 N2 111.3(13) . .
C19 C20 H20 110.5 . .
N2 C21 H21A 109.4 . .
N2 C21 H21B 109.4 . .
H21A C21 H21B 108.0 . .
C22 C21 N2 111.3(11) . .
C22 C21 H21A 109.4 . .
C22 C21 H21B 109.4 . .
C21 C22 H22A 107.5 . .
C21 C22 H22B 107.5 . .
C21 C22 C23 119.2(12) . .
H22A C22 H22B 107.0 . .
C23 C22 H22A 107.5 . .
C23 C22 H22B 107.5 . .
N3 C23 C22 115.5(13) . .
N3 C23 H23A 108.4 . .
N3 C23 H23B 108.4 . .
C22 C23 H23A 108.4 . .
C22 C23 H23B 108.4 . .
H23A C23 H23B 107.5 . .
N3 C24 H24 109.6 . .
N3 C24 C28 102.5(12) . .
C25 C24 N3 116.7(16) . .
C25 C24 H24 109.6 . .
C25 C24 C28 108.5(16) . .
C28 C24 H24 109.6 . .
C24 C25 H25A 111.2 . .
C24 C25 H25B 111.2 . .
C24 C25 C26 102.8(15) . .
H25A C25 H25B 109.1 . .
C26 C25 H25A 111.2 . .
C26 C25 H25B 111.2 . .
C25 C26 H26A 111.5 . .
C25 C26 H26B 111.5 . .
H26A C26 H26B 109.3 . .
C27 C26 C25 101.6(13) . .
C27 C26 H26A 111.5 . .
C27 C26 H26B 111.5 . .
C26 C27 H27A 110.6 . .
C26 C27 H27B 110.6 . .
C26 C27 C28 105.6(16) . .
H27A C27 H27B 108.8 . .
C28 C27 H27A 110.6 . .
C28 C27 H27B 110.6 . .
C24 C28 H28 108.7 . .
C27 C28 C24 101.2(14) . .
C27 C28 H28 108.7 . .
C27 C28 C29 119.5(14) . .
C29 C28 C24 109.6(14) . .
C29 C28 H28 108.7 . .
C28 C29 C30 98.7(15) . .
N3 C30 C29 103.5(13) . .
N3 C30 H30 107.9 . .
N3 C30 C31 116.2(14) . .
C29 C30 H30 107.9 . .
C31 C30 C29 113.0(13) . .
C31 C30 H30 107.9 . .
O4 C31 N4 120.0(14) . .
O4 C31 C30 125.5(13) . .
N4 C31 C30 114.4(15) . .
C33 C32 N4 117.5(16) . .
C37 C32 N4 119.0(16) . .
C37 C32 C33 123.5(16) . .
C32 C33 C40 122.2(16) . .
C34 C33 C32 123(2) . .
C34 C33 C40 115(2) . .
C33 C34 H34 121.4 . .
C33 C34 C35 117(2) . .
C35 C34 H34 121.4 . .
C34 C35 H35 119.9 . .
C36 C35 C34 120.2(18) . .
C36 C35 H35 119.9 . .
C35 C36 H36 120.7 . .
C35 C36 C37 119(2) . .
C37 C36 H36 120.7 . .
C32 C37 C36 117.1(19) . .
C32 C37 C43 125.0(17) . .
C36 C37 C43 118(2) . .
H38A C38 H38B 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C40 C38 H38A 109.5 . .
C40 C38 H38B 109.5 . .
C40 C38 H38C 109.5 . .
H39A C39 H39B 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C40 C39 H39A 109.5 . .
C40 C39 H39B 109.5 . .
C40 C39 H39C 109.5 . .
C33 C40 C39 105.1(19) . .
C33 C40 H40 110.0 . .
C38 C40 C33 114(2) . .
C38 C40 C39 107(2) . .
C38 C40 H40 110.0 . .
C39 C40 H40 110.0 . .
H41A C41 H41B 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C43 C41 H41A 109.5 . .
C43 C41 H41B 109.5 . .
C43 C41 H41C 109.5 . .
H42A C42 H42B 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C43 C42 H42A 109.5 . .
C43 C42 H42B 109.5 . .
C43 C42 H42C 109.5 . .
C37 C43 C41 107.6(17) . .
C37 C43 H43 107.8 . .
C41 C43 H43 107.8 . .
C42 C43 C37 115(2) . .
C42 C43 C41 111(2) . .
C42 C43 H43 107.8 . .
O7 Ni2 O12 88.0(4) . .
O8 Ni2 O7 92.7(4) . .
O8 Ni2 O10 176.3(4) . .
O8 Ni2 O12 87.6(4) . .
O9 Ni2 O7 85.9(4) . .
O9 Ni2 O8 88.8(4) . .
O9 Ni2 O10 94.9(4) . .
O9 Ni2 O11 95.6(4) . .
O9 Ni2 O12 172.7(4) . .
O10 Ni2 O7 86.5(5) . .
O10 Ni2 O12 88.7(4) . .
O11 Ni2 O7 177.1(4) . .
O11 Ni2 O8 89.8(4) . .
O11 Ni2 O10 90.9(4) . .
O11 Ni2 O12 90.8(4) . .
Ni2 O7 H7A 110.1 . .
Ni2 O7 H7B 109.4 . .
H7A O7 H7B 108.9 . .
C56 O8 Ni2 130.0(10) . .
N7 O9 Ni2 121.4(8) . .
C74 O10 Ni2 124.6(11) . .
N8 O11 Ni2 117.9(8) . .
C88 O12 Ni2 116.2(9) . .
C56 N6 C49 115.9(12) . .
O9 N7 C57 113.4(11) . .
O9 N7 C63 109.6(11) . .
O9 N7 C64 113.7(11) . .
C57 N7 C63 99.3(11) . .
C57 N7 C64 108.1(12) . .
C64 N7 C63 111.9(12) . .
O11 N8 C66 113.2(11) . .
O11 N8 C67 106.8(11) . .
O11 N8 C73 112.2(10) . .
C66 N8 C67 114.3(11) . .
C73 N8 C66 109.5(11) . .
C73 N8 C67 100.2(10) . .
C74 N9 H9 118.6 . .
C74 N9 C75 122.7(12) . .
C75 N9 H9 118.6 . .
C45 C44 C49 117.9(17) . .
C45 C44 C52 122.7(16) . .
C49 C44 C52 119.3(14) . .
C44 C45 H45 119.9 . .
C46 C45 C44 120.2(18) . .
C46 C45 H45 119.9 . .
C45 C46 H46 119.2 . .
C47 C46 C45 121.7(19) . .
C47 C46 H46 119.2 . .
C46 C47 H47 119.4 . .
C46 C47 C48 121(2) . .
C48 C47 H47 119.4 . .
C47 C48 C55 121.4(17) . .
C49 C48 C47 117.0(18) . .
C49 C48 C55 121.5(15) . .
C44 C49 N6 118.6(15) . .
C48 C49 N6 119.8(15) . .
C48 C49 C44 121.6(15) . .
H50A C50 H50B 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C52 C50 H50A 109.5 . .
C52 C50 H50B 109.5 . .
C52 C50 H50C 109.5 . .
H51A C51 H51B 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C52 C51 H51A 109.5 . .
C52 C51 H51B 109.5 . .
C52 C51 H51C 109.5 . .
C44 C52 H52 107.2 . .
C50 C52 C44 110.3(16) . .
C50 C52 C51 113(2) . .
C50 C52 H52 107.2 . .
C51 C52 C44 111.5(17) . .
C51 C52 H52 107.2 . .
H53A C53 H53B 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C55 C53 H53A 109.5 . .
C55 C53 H53B 109.5 . .
C55 C53 H53C 109.5 . .
H54A C54 H54B 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C55 C54 H54A 109.5 . .
C55 C54 H54B 109.5 . .
C55 C54 H54C 109.5 . .
C48 C55 H55 105.1 . .
C53 C55 C48 110.1(14) . .
C53 C55 H55 105.1 . .
C54 C55 C48 112(2) . .
C54 C55 C53 118(2) . .
C54 C55 H55 105.1 . .
O8 C56 N6 123.0(14) . .
O8 C56 C57 125.1(14) . .
N6 C56 C57 112.0(13) . .
N7 C57 C56 114.6(12) . .
N7 C57 H57 107.3 . .
C56 C57 H57 107.3 . .
C58 C57 N7 104.9(14) . .
C58 C57 C56 115.1(12) . .
C58 C57 H57 107.3 . .
C57 C58 C59 100.6(13) . .
C60 C59 C58 116.8(18) . .
C60 C59 C63 112(2) . .
C63 C59 C58 105.9(13) . .
C59 C60 C61 102(2) . .
C60 C61 C62 108(2) . .
C63 C62 C61 94.1(18) . .
N7 C63 C62 109.3(13) . .
N7 C63 H63 110.9 . .
C59 C63 N7 106.6(13) . .
C59 C63 C62 108.0(18) . .
C59 C63 H63 110.9 . .
C62 C63 H63 110.9 . .
N7 C64 C65 116.4(13) . .
C64 C65 C66 119.2(12) . .
C65 C66 N8 112.3(13) . .
N8 C67 H67 109.1 . .
C68 C67 N8 117.1(13) . .
C68 C67 H67 109.1 . .
C68 C67 C71 110.0(15) . .
C71 C67 N8 102.2(11) . .
C71 C67 H67 109.1 . .
C67 C68 H68A 111.7 . .
C67 C68 H68B 111.7 . .
C67 C68 C69 100.5(14) . .
H68A C68 H68B 109.4 . .
C69 C68 H68A 111.7 . .
C69 C68 H68B 111.7 . .
C68 C69 H69A 110.4 . .
C68 C69 H69B 110.4 . .
H69A C69 H69B 108.6 . .
C70 C69 C68 106.4(15) . .
C70 C69 H69A 110.4 . .
C70 C69 H69B 110.4 . .
C69 C70 H70A 111.4 . .
C69 C70 H70B 111.4 . .
C69 C70 C71 102.0(16) . .
H70A C70 H70B 109.2 . .
C71 C70 H70A 111.4 . .
C71 C70 H70B 111.4 . .
C67 C71 C70 105.1(14) . .
C67 C71 H71 108.6 . .
C67 C71 C72 107.8(13) . .
C70 C71 H71 108.6 . .
C70 C71 C72 117.7(16) . .
C72 C71 H71 108.6 . .
C71 C72 H72A 111.7 . .
C71 C72 H72B 111.7 . .
H72A C72 H72B 109.5 . .
C73 C72 C71 100.4(13) . .
C73 C72 H72A 111.7 . .
C73 C72 H72B 111.7 . .
N8 C73 C72 102.0(12) . .
N8 C73 H73 108.7 . .
N8 C73 C74 112.2(11) . .
C72 C73 H73 108.7 . .
C72 C73 C74 116.3(14) . .
C74 C73 H73 108.7 . .
O10 C74 N9 121.4(14) . .
O10 C74 C73 128.6(15) . .
N9 C74 C73 109.8(12) . .
C76 C75 N9 121.4(16) . .
C76 C75 C80 121.7(17) . .
C80 C75 N9 116.4(14) . .
C75 C76 C77 118.5(19) . .
C75 C76 C83 121.4(18) . .
C77 C76 C83 120.1(17) . .
C76 C77 H77 119.8 . .
C78 C77 C76 120(2) . .
C78 C77 H77 119.8 . .
C77 C78 H78 119.7 . .
C77 C78 C79 121(2) . .
C79 C78 H78 119.7 . .
C78 C79 H79 119.8 . .
C80 C79 C78 120.5(17) . .
C80 C79 H79 119.8 . .
C75 C80 C86 122.7(15) . .
C79 C80 C75 118.1(16) . .
C79 C80 C86 119.1(16) . .
C76 C83 H83 106.1 . .
C81 C83 C76 114.4(19) . .
C81 C83 H83 106.1 . .
C82 C83 C76 114.5(17) . .
C82 C83 C81 109.0(19) . .
C82 C83 H83 106.1 . .
H84A C84 H84B 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
C86 C84 H84A 109.5 . .
C86 C84 H84B 109.5 . .
C86 C84 H84C 109.5 . .
H85A C85 H85B 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
C86 C85 H85A 109.5 . .
C86 C85 H85B 109.5 . .
C86 C85 H85C 109.5 . .
C80 C86 H86 108.2 . .
C84 C86 C80 111.4(17) . .
C84 C86 H86 108.2 . .
C85 C86 C80 111.7(16) . .
C85 C86 C84 109.1(18) . .
C85 C86 H86 108.2 . .
F14 B4 F13 111(2) . .
F14 B4 F15 109.6(15) . .
F14 B4 F16 112.3(18) . .
F15 B4 F13 106.9(19) . .
F16 B4 F13 106.9(15) . .
F16 B4 F15 110(2) . .
F10 B3 F9 105.9(18) . .
F11 B3 F9 104.3(17) . .
F11 B3 F10 110.1(19) . .
F12 B3 F9 108.3(19) . .
F12 B3 F10 114.8(18) . .
F12 B3 F11 113(2) . .
F1 B1 F3 110.4(18) . .
F1 B1 F4 107.0(14) . .
F2 B1 F1 113(2) . .
F2 B1 F3 110.1(14) . .
F2 B1 F4 108.3(17) . .
F4 B1 F3 108.2(19) . .
F6 B2 F5 103.5(16) . .
F6 B2 F7 107.3(14) . .
F7 B2 F5 106.4(19) . .
F8 B2 F5 112.0(14) . .
F8 B2 F6 115(2) . .
F8 B2 F7 111.9(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 2.028(11) .
Ni1 O2 1.981(10) .
Ni1 O3 2.001(10) .
Ni1 O4 2.070(12) .
Ni1 O5 2.120(12) .
Ni1 O6 2.106(11) .
O1 C13 1.23(2) .
O2 N2 1.383(14) .
O3 N3 1.368(15) .
O4 C31 1.234(19) .
N1 C6 1.46(2) .
N1 C13 1.36(2) .
N2 C14 1.565(18) .
N2 C20 1.56(2) .
N2 C21 1.551(19) .
N3 C23 1.50(2) .
N3 C24 1.56(2) .
N3 C30 1.51(2) .
N4 H4 0.8800 .
N4 C31 1.326(19) .
N4 C32 1.45(2) .
O6 C87 1.46(2) .
C1 C2 1.31(3) .
C1 C6 1.46(2) .
C1 C9 1.63(3) .
C2 C3 1.38(3) .
C3 C4 1.39(3) .
C4 C5 1.46(3) .
C5 C6 1.36(2) .
C5 C12 1.52(3) .
C7 C9 1.50(4) .
C8 C9 1.56(4) .
C9 H9A 1.0000 .
C10 C12 1.60(3) .
C11 C12 1.48(3) .
C12 H12 1.0000 .
C13 C14 1.55(2) .
C14 H14 1.0000 .
C14 C15 1.50(2) .
C15 C16 1.54(2) .
C16 H16 1.0000 .
C16 C17 1.56(2) .
C16 C20 1.53(2) .
C17 C18 1.49(3) .
C18 C19 1.48(3) .
C19 C20 1.53(2) .
C20 H20 1.0000 .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C21 C22 1.53(2) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C22 C23 1.56(2) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24 1.0000 .
C24 C25 1.52(2) .
C24 C28 1.58(3) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C25 C26 1.56(3) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C26 C27 1.50(2) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C27 C28 1.54(2) .
C28 H28 1.0000 .
C28 C29 1.54(2) .
C29 C30 1.61(3) .
C30 H30 1.0000 .
C30 C31 1.51(2) .
C32 C33 1.36(3) .
C32 C37 1.32(3) .
C33 C34 1.29(2) .
C33 C40 1.61(3) .
C34 H34 0.9500 .
C34 C35 1.46(3) .
C35 H35 0.9500 .
C35 C36 1.37(3) .
C36 H36 0.9500 .
C36 C37 1.44(3) .
C37 C43 1.52(3) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C38 C40 1.57(4) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C39 C40 1.68(3) .
C40 H40 1.0000 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C41 C43 1.57(3) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C42 C43 1.50(3) .
C43 H43 1.0000 .
Ni2 O7 2.089(10) .
Ni2 O8 2.046(9) .
Ni2 O9 1.996(9) .
Ni2 O10 2.077(11) .
Ni2 O11 2.021(10) .
Ni2 O12 2.121(10) .
O7 H7A 0.8769 .
O7 H7B 0.8774 .
O8 C56 1.176(15) .
O9 N7 1.354(14) .
O10 C74 1.223(17) .
O11 N8 1.406(14) .
O12 C88 1.607(19) .
N6 C49 1.46(2) .
N6 C56 1.363(19) .
N7 C57 1.514(19) .
N7 C63 1.58(2) .
N7 C64 1.514(19) .
N8 C66 1.553(18) .
N8 C67 1.58(2) .
N8 C73 1.491(19) .
N9 H9 0.8800 .
N9 C74 1.33(2) .
N9 C75 1.46(2) .
C44 C45 1.36(2) .
C44 C49 1.46(2) .
C44 C52 1.54(3) .
C45 H45 0.9500 .
C45 C46 1.36(3) .
C46 H46 0.9500 .
C46 C47 1.35(3) .
C47 H47 0.9500 .
C47 C48 1.41(3) .
C48 C49 1.35(2) .
C48 C55 1.58(3) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C50 C52 1.45(3) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C51 C52 1.54(3) .
C52 H52 1.0000 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C53 C55 1.52(3) .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C54 C55 1.51(3) .
C55 H55 1.0000 .
C56 C57 1.52(2) .
C57 H57 1.0000 .
C57 C58 1.49(2) .
C58 C59 1.58(2) .
C59 C60 1.41(4) .
C59 C63 1.50(3) .
C60 C61 1.46(4) .
C61 C62 1.69(4) .
C62 C63 1.61(3) .
C63 H63 1.0000 .
C64 C65 1.52(2) .
C65 C66 1.55(2) .
C67 H67 1.0000 .
C67 C68 1.50(2) .
C67 C71 1.51(2) .
C68 H68A 0.9900 .
C68 H68B 0.9900 .
C68 C69 1.57(3) .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C69 C70 1.48(3) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C70 C71 1.54(2) .
C71 H71 1.0000 .
C71 C72 1.56(2) .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C72 C73 1.52(2) .
C73 H73 1.0000 .
C73 C74 1.53(2) .
C75 C76 1.38(2) .
C75 C80 1.44(2) .
C76 C77 1.42(3) .
C76 C83 1.58(3) .
C77 H77 0.9500 .
C77 C78 1.33(3) .
C78 H78 0.9500 .
C78 C79 1.46(3) .
C79 H79 0.9500 .
C79 C80 1.33(2) .
C80 C86 1.50(2) .
C81 C83 1.53(3) .
C82 C83 1.44(3) .
C83 H83 1.0000 .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
C84 C86 1.49(3) .
C85 H85A 0.9800 .
C85 H85B 0.9800 .
C85 H85C 0.9800 .
C85 C86 1.47(3) .
C86 H86 1.0000 .
F13 B4 1.43(3) .
F14 B4 1.30(2) .
F15 B4 1.40(2) .
F16 B4 1.36(3) .
F9 B3 1.44(3) .
F10 B3 1.38(3) .
F11 B3 1.34(2) .
F12 B3 1.30(2) .
F1 B1 1.36(3) .
F2 B1 1.33(2) .
F3 B1 1.40(2) .
F4 B1 1.40(3) .
F5 B2 1.43(2) .
F6 B2 1.36(2) .
F7 B2 1.38(2) .
F8 B2 1.30(2) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Ni1 O1 C13 N1 -179.7(11) . . . .
Ni1 O1 C13 C14 4(2) . . . .
Ni1 O2 N2 C14 -62.9(13) . . . .
Ni1 O2 N2 C20 -171.6(8) . . . .
Ni1 O2 N2 C21 60.0(13) . . . .
Ni1 O3 N3 C23 58.7(13) . . . .
Ni1 O3 N3 C24 -173.7(10) . . . .
Ni1 O3 N3 C30 -64.0(13) . . . .
Ni1 O4 C31 N4 175.5(11) . . . .
Ni1 O4 C31 C30 -8(2) . . . .
O1 C13 C14 N2 -30(2) . . . .
O1 C13 C14 C15 89(2) . . . .
O2 N2 C14 C13 58.8(15) . . . .
O2 N2 C14 C15 -67.5(14) . . . .
O2 N2 C20 C16 89.7(14) . . . .
O2 N2 C20 C19 -27.5(16) . . . .
O2 N2 C21 C22 53.7(16) . . . .
O3 N3 C23 C22 54.7(17) . . . .
O3 N3 C24 C25 -39.3(19) . . . .
O3 N3 C24 C28 79.2(15) . . . .
O3 N3 C30 C29 -63.9(15) . . . .
O3 N3 C30 C31 60.5(17) . . . .
N1 C13 C14 N2 153.8(12) . . . .
N1 C13 C14 C15 -87.6(17) . . . .
N2 C14 C15 C16 -46.2(15) . . . .
N2 C21 C22 C23 -63.4(18) . . . .
N3 C24 C25 C26 133.8(16) . . . .
N3 C24 C28 C27 -116.1(14) . . . .
N3 C24 C28 C29 11.0(18) . . . .
N3 C30 C31 O4 -23(2) . . . .
N3 C30 C31 N4 153.1(13) . . . .
N4 C32 C33 C34 175.3(18) . . . .
N4 C32 C33 C40 -7(3) . . . .
N4 C32 C37 C36 -172.7(16) . . . .
N4 C32 C37 C43 6(3) . . . .
C1 C2 C3 C4 -5(3) . . . .
C2 C1 C6 N1 179.9(17) . . . .
C2 C1 C6 C5 2(3) . . . .
C2 C1 C9 C7 24(4) . . . .
C2 C1 C9 C8 -98(3) . . . .
C2 C3 C4 C5 4(3) . . . .
C3 C4 C5 C6 -1(3) . . . .
C3 C4 C5 C12 170.4(18) . . . .
C4 C5 C6 N1 179.5(14) . . . .
C4 C5 C6 C1 -2(2) . . . .
C4 C5 C12 C10 42(2) . . . .
C4 C5 C12 C11 -78(2) . . . .
C6 N1 C13 O1 3(2) . . . .
C6 N1 C13 C14 179.0(13) . . . .
C6 C1 C2 C3 2(3) . . . .
C6 C1 C9 C7 -160(3) . . . .
C6 C1 C9 C8 79(2) . . . .
C6 C5 C12 C10 -147.9(18) . . . .
C6 C5 C12 C11 93(2) . . . .
C9 C1 C2 C3 178(2) . . . .
C9 C1 C6 N1 3(2) . . . .
C9 C1 C6 C5 -175.0(16) . . . .
C12 C5 C6 N1 9(2) . . . .
C12 C5 C6 C1 -173.1(16) . . . .
C13 N1 C6 C1 79.4(19) . . . .
C13 N1 C6 C5 -102.4(18) . . . .
C13 C14 C15 C16 -169.2(14) . . . .
C14 N2 C20 C16 -28.2(14) . . . .
C14 N2 C20 C19 -145.3(13) . . . .
C14 N2 C21 C22 179.9(12) . . . .
C14 C15 C16 C17 143.2(16) . . . .
C14 C15 C16 C20 27.6(17) . . . .
C15 C16 C17 C18 -96(2) . . . .
C15 C16 C20 N2 1.2(17) . . . .
C15 C16 C20 C19 120.5(14) . . . .
C16 C17 C18 C19 -32(2) . . . .
C17 C16 C20 N2 -123.1(13) . . . .
C17 C16 C20 C19 -3.8(18) . . . .
C17 C18 C19 C20 29(2) . . . .
C18 C19 C20 N2 100.4(18) . . . .
C18 C19 C20 C16 -15(2) . . . .
C20 N2 C14 C13 172.9(11) . . . .
C20 N2 C14 C15 46.7(13) . . . .
C20 N2 C21 C22 -71.8(15) . . . .
C20 C16 C17 C18 22(2) . . . .
C21 N2 C14 C13 -69.0(14) . . . .
C21 N2 C14 C15 164.8(12) . . . .
C21 N2 C20 C16 -140.9(12) . . . .
C21 N2 C20 C19 102.0(14) . . . .
C21 C22 C23 N3 -56(2) . . . .
C23 N3 C24 C25 89.0(18) . . . .
C23 N3 C24 C28 -152.6(13) . . . .
C23 N3 C30 C29 169.7(13) . . . .
C23 N3 C30 C31 -65.9(16) . . . .
C24 N3 C23 C22 -70.2(17) . . . .
C24 N3 C30 C29 50.7(14) . . . .
C24 N3 C30 C31 175.1(14) . . . .
C24 C25 C26 C27 -39.0(19) . . . .
C24 C28 C29 C30 18.0(18) . . . .
C25 C24 C28 C27 8.0(18) . . . .
C25 C24 C28 C29 135.1(15) . . . .
C25 C26 C27 C28 45.8(19) . . . .
C26 C27 C28 C24 -33.3(17) . . . .
C26 C27 C28 C29 -153.7(17) . . . .
C27 C28 C29 C30 134.0(15) . . . .
C28 C24 C25 C26 18.7(18) . . . .
C28 C29 C30 N3 -42.6(15) . . . .
C28 C29 C30 C31 -169.0(14) . . . .
C29 C30 C31 O4 96.0(19) . . . .
C29 C30 C31 N4 -87.5(17) . . . .
C30 N3 C23 C22 179.2(12) . . . .
C30 N3 C24 C25 -156.0(16) . . . .
C30 N3 C24 C28 -37.6(15) . . . .
C31 N4 C32 C33 89(2) . . . .
C31 N4 C32 C37 -92(2) . . . .
C32 N4 C31 O4 -9(3) . . . .
C32 N4 C31 C30 174.3(16) . . . .
C32 C33 C34 C35 -2(3) . . . .
C32 C33 C40 C38 -117(2) . . . .
C32 C33 C40 C39 126(2) . . . .
C32 C37 C43 C41 112(2) . . . .
C32 C37 C43 C42 -124(2) . . . .
C33 C32 C37 C36 5(3) . . . .
C33 C32 C37 C43 -176(2) . . . .
C33 C34 C35 C36 5(3) . . . .
C34 C33 C40 C38 61(3) . . . .
C34 C33 C40 C39 -57(3) . . . .
C34 C35 C36 C37 -2(3) . . . .
C35 C36 C37 C32 -3(3) . . . .
C35 C36 C37 C43 178.7(18) . . . .
C36 C37 C43 C41 -70(2) . . . .
C36 C37 C43 C42 54(3) . . . .
C37 C32 C33 C34 -3(3) . . . .
C37 C32 C33 C40 174.7(18) . . . .
C40 C33 C34 C35 179.8(18) . . . .
Ni2 O8 C56 N6 -174.3(11) . . . .
Ni2 O8 C56 C57 4(2) . . . .
Ni2 O9 N7 C57 -59.9(14) . . . .
Ni2 O9 N7 C63 -169.8(9) . . . .
Ni2 O9 N7 C64 64.1(14) . . . .
Ni2 O10 C74 N9 174.7(11) . . . .
Ni2 O10 C74 C73 -1(2) . . . .
Ni2 O11 N8 C66 59.1(13) . . . .
Ni2 O11 N8 C67 -174.2(8) . . . .
Ni2 O11 N8 C73 -65.4(12) . . . .
O8 C56 C57 N7 -30(2) . . . .
O8 C56 C57 C58 92.1(19) . . . .
O9 N7 C57 C56 57.5(17) . . . .
O9 N7 C57 C58 -69.7(14) . . . .
O9 N7 C63 C59 90.2(16) . . . .
O9 N7 C63 C62 -26.3(18) . . . .
O9 N7 C64 C65 49.7(16) . . . .
O11 N8 C66 C65 55.9(17) . . . .
O11 N8 C67 C68 -41.2(16) . . . .
O11 N8 C67 C71 79.0(13) . . . .
O11 N8 C73 C72 -60.4(14) . . . .
O11 N8 C73 C74 64.8(16) . . . .
N6 C56 C57 N7 149.2(13) . . . .
N6 C56 C57 C58 -89.0(17) . . . .
N7 C57 C58 C59 -45.3(16) . . . .
N7 C64 C65 C66 -57.8(19) . . . .
N8 C67 C68 C69 130.6(14) . . . .
N8 C67 C71 C70 -116.0(14) . . . .
N8 C67 C71 C72 10.3(16) . . . .
N8 C73 C74 O10 -31(2) . . . .
N8 C73 C74 N9 153.2(12) . . . .
N9 C75 C76 C77 171.7(14) . . . .
N9 C75 C76 C83 -11(2) . . . .
N9 C75 C80 C79 -171.6(14) . . . .
N9 C75 C80 C86 13(2) . . . .
C44 C45 C46 C47 -4(3) . . . .
C45 C44 C49 N6 -178.9(13) . . . .
C45 C44 C49 C48 2(2) . . . .
C45 C44 C52 C50 -73(2) . . . .
C45 C44 C52 C51 54(2) . . . .
C45 C46 C47 C48 7(3) . . . .
C46 C47 C48 C49 -5(3) . . . .
C46 C47 C48 C55 171.1(17) . . . .
C47 C48 C49 N6 -178.2(13) . . . .
C47 C48 C49 C44 1(2) . . . .
C47 C48 C55 C53 -101(2) . . . .
C47 C48 C55 C54 33(3) . . . .
C49 N6 C56 O8 -1(2) . . . .
C49 N6 C56 C57 -179.9(13) . . . .
C49 C44 C45 C46 -1(2) . . . .
C49 C44 C52 C50 109.2(19) . . . .
C49 C44 C52 C51 -124.2(18) . . . .
C49 C48 C55 C53 76(2) . . . .
C49 C48 C55 C54 -150.8(18) . . . .
C52 C44 C45 C46 -178.6(16) . . . .
C52 C44 C49 N6 -1(2) . . . .
C52 C44 C49 C48 179.9(15) . . . .
C55 C48 C49 N6 5(2) . . . .
C55 C48 C49 C44 -175.4(15) . . . .
C56 N6 C49 C44 -90.0(16) . . . .
C56 N6 C49 C48 89.2(19) . . . .
C56 C57 C58 C59 -172.2(14) . . . .
C57 N7 C63 C59 -28.9(17) . . . .
C57 N7 C63 C62 -145.4(15) . . . .
C57 N7 C64 C65 176.6(12) . . . .
C57 C58 C59 C60 152(2) . . . .
C57 C58 C59 C63 25(2) . . . .
C58 C59 C60 C61 -92(2) . . . .
C58 C59 C63 N7 2(2) . . . .
C58 C59 C63 C62 119.8(16) . . . .
C59 C60 C61 C62 -40(2) . . . .
C60 C59 C63 N7 -126.2(19) . . . .
C60 C59 C63 C62 -9(2) . . . .
C60 C61 C62 C63 33(2) . . . .
C61 C62 C63 N7 101.8(17) . . . .
C61 C62 C63 C59 -13.9(17) . . . .
C63 N7 C57 C56 173.7(13) . . . .
C63 N7 C57 C58 46.5(14) . . . .
C63 N7 C64 C65 -75.1(15) . . . .
C63 C59 C60 C61 31(3) . . . .
C64 N7 C57 C56 -69.5(15) . . . .
C64 N7 C57 C58 163.3(11) . . . .
C64 N7 C63 C59 -142.7(15) . . . .
C64 N7 C63 C62 100.8(16) . . . .
C64 C65 C66 N8 -62.2(19) . . . .
C66 N8 C67 C68 84.8(16) . . . .
C66 N8 C67 C71 -155.0(12) . . . .
C66 N8 C73 C72 173.1(12) . . . .
C66 N8 C73 C74 -61.8(15) . . . .
C67 N8 C66 C65 -66.7(15) . . . .
C67 N8 C73 C72 52.6(13) . . . .
C67 N8 C73 C74 177.7(12) . . . .
C67 C68 C69 C70 -34.8(18) . . . .
C67 C71 C72 C73 20.5(16) . . . .
C68 C67 C71 C70 9.1(18) . . . .
C68 C67 C71 C72 135.4(15) . . . .
C68 C69 C70 C71 40.7(18) . . . .
C69 C70 C71 C67 -30.4(17) . . . .
C69 C70 C71 C72 -150.4(15) . . . .
C70 C71 C72 C73 139.1(14) . . . .
C71 C67 C68 C69 14.6(18) . . . .
C71 C72 C73 N8 -45.4(14) . . . .
C71 C72 C73 C74 -167.8(13) . . . .
C72 C73 C74 O10 85.9(19) . . . .
C72 C73 C74 N9 -89.9(16) . . . .
C73 N8 C66 C65 -178.1(12) . . . .
C73 N8 C67 C68 -158.3(14) . . . .
C73 N8 C67 C71 -38.1(13) . . . .
C74 N9 C75 C76 89(2) . . . .
C74 N9 C75 C80 -98.2(17) . . . .
C75 N9 C74 O10 4(2) . . . .
C75 N9 C74 C73 -179.4(13) . . . .
C75 C76 C77 C78 0(3) . . . .
C75 C76 C83 C81 134(2) . . . .
C75 C76 C83 C82 -99(2) . . . .
C75 C80 C86 C84 -126.9(19) . . . .
C75 C80 C86 C85 110.7(19) . . . .
C76 C75 C80 C79 1(2) . . . .
C76 C75 C80 C86 -174.7(16) . . . .
C76 C77 C78 C79 1(3) . . . .
C77 C76 C83 C81 -49(3) . . . .
C77 C76 C83 C82 78(2) . . . .
C77 C78 C79 C80 0(3) . . . .
C78 C79 C80 C75 -1(2) . . . .
C78 C79 C80 C86 175.2(15) . . . .
C79 C80 C86 C84 58(2) . . . .
C79 C80 C86 C85 -65(2) . . . .
C80 C75 C76 C77 -1(2) . . . .
C80 C75 C76 C83 177.2(15) . . . .
C83 C76 C77 C78 -178.1(17) . . . .
