# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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. 
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data_K1_sq
_database_code_depnum_ccdc_archive 'CCDC 1828039'
_audit_update_record             
;
2018-06-20 deposited with the CCDC.
2018-06-28 downloaded from the CCDC.
;
_audit_creation_date             2018-06-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C42 H69 N6 Ni4 O13, C42 H68 N6 Ni4 O13, Cl O4, 5(C H4 O), Cl0.5 O1.75, 0.5(Cl)'
_chemical_formula_sum            'C89 H157 Cl2 N12 Ni8 O36.75'
_chemical_formula_weight         2523.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.900(3)
_cell_length_b                   17.230(3)
_cell_length_c                   21.830(4)
_cell_angle_alpha                91.79(3)
_cell_angle_beta                 92.92(3)
_cell_angle_gamma                90.57(3)
_cell_volume                     5969(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      0.935
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.356
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2654
_exptl_crystal_size_max          0.045
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            107927
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         0.935
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_radiation_type           
'silicon double crystal monochromated synchrotron'
_diffrn_source                   'Australian Synchrotron MX1'
_diffrn_measurement_device_type  'ADSC Quantum Detector'
_diffrn_measurement_method       'π  scans'
_diffrn_radiation_wavelength     0.7108
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18642
_reflns_number_total             20649
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'BLU-ICE (McPhillips et al., 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.199
_refine_diff_density_min         -1.200
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1358
_refine_ls_number_reflns         20649
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0788
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0720P)²+77.2296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2105
_refine_ls_wR_factor_ref         0.2140
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C69A-C68 \\sim C69B-C68
 with sigma of 0.02
 C70A-C69A \\sim C70B-C69B
 with sigma of 0.02
 C71A-C70A \\sim C71B-C70B
 with sigma of 0.02
 N11-C71B \\sim N11-C71A
 with sigma of 0.02
 Cl2-O14S \\sim Cl2-O15S \\sim Cl2-O13S \\sim Cl2-O16S
 with sigma of 0.02
 Cl1-O10S \\sim Cl1-O9S \\sim Cl1-O12S \\sim Cl1-O11S
 with sigma of 0.02
3. Rigid bond restraints
 O13S, O14S, O15S, O16S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O9S, O10S, O11S, O12S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O13S \\sim O14S \\sim O15S \\sim O16S: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
O9S \\sim O10S \\sim O11S \\sim O12S: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C69A) = Uanis(C69B) = Uanis(C70B) = Uanis(C70A) = Uanis(C71A) =
Uanis(C71B)
5. Others
 Fixed Sof: H11(0.5) H11A(0.5) H68A(0.5) H68B(0.5) C69A(0.5) H69A(0.5)
 H69B(0.5) C70A(0.5) H70A(0.5) H70B(0.5) C71A(0.5) H71A(0.5) H71B(0.5)
 C69B(0.5) H69C(0.5) H69D(0.5) C70B(0.5) H70C(0.5) H70D(0.5) C71B(0.5)
 H71C(0.5) H71D(0.5) O9S(0.5) O10S(0.5) O11S(0.5) O12S(0.5) O13S(0.5) O14S(0.5)
 O15S(0.5) O16S(0.5) Cl3(0.5) O1A(0.25) O1C(0.5) O2C(0.5) O3C(0.5) Cl4(0.5)
6.a Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), N4(H4A,H4B), N6(H6A,H6B), C1(H1A,H1B), C2(H2C,H2D), C3(H3A,H3B),
 C4(H4C,H4D), C5(H5A,H5B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B),
 C16(H16A,H16B), C17(H17A,H17B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B),
  C28(H28A,H28B), C29(H29A,H29B), N8(H8A,H8B), N10(H10A,H10B), N12(H12A,H12B),
 C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B),
  C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,
 H59B), C67(H67A,H67B), C68(H68A,H68B), C69A(H69A,H69B), C70A(H70A,H70B),
 C71A(H71A,H71B), C69B(H69C,H69D), C70B(H70C,H70D), C71B(H71C,H71D)
6.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N3(H3), N5(H5), C8(H8), C9(H9A), C10(H10), C11(H11B), C20(H20),
 C21(H21), C22(H22), C23(H23), C32(H32), C33(H33), C34(H34), C35(H35), N7(H7),
 N9(H9), N11(H11), N11(H11A), C50(H50), C51(H51), C52(H52), C53(H53), C62(H62),
 C63(H63), C64(H64), C65(H65), C74(H74), C75(H75), C76(H76), C77(H77)
6.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C79(H79A,H79B,H79C), C80(H80A,
 H80B,H80C), C81(H81A,H81B,H81C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C),
 C84(H84A,H84B,H84C), C1S(H1SA,H1SB,H1SC), C2S(H2SA,H2SB,H2SC), C4S(H4SA,H4SB,
 H4SC), C7S(H7SA,H7SB,H7SC), C8S(H8SA,H8SB,H8SC)
6.d Idealised tetrahedral OH refined as rotating group:
 O1S(H1S), O2S(H2S), O4S(H4S), O7S(H7S), O8S(H8S)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni -0.03710(5) 0.78458(5) 0.07745(4) 0.01516(18) Uani 1 1 d . . . . .
Ni2 Ni 0.01070(5) 0.69289(5) 0.19299(4) 0.01493(18) Uani 1 1 d . . . . .
Ni3 Ni 0.14998(5) 0.74296(5) 0.10704(4) 0.01587(18) Uani 1 1 d . . . . .
Ni4 Ni 0.06185(5) 0.86191(5) 0.18481(4) 0.01656(18) Uani 1 1 d . . . . .
O1 O -0.0919(3) 0.8871(3) 0.0667(2) 0.0189(9) Uani 1 1 d . . . . .
O1H O 0.0326(3) 0.6889(3) 0.10129(19) 0.0173(9) Uani 1 1 d . . . . .
O2 O -0.1541(3) 0.7316(3) 0.0675(2) 0.0211(10) Uani 1 1 d . . . . .
O3 O -0.0028(3) 0.7158(3) 0.2821(2) 0.0202(10) Uani 1 1 d . . . . .
O4 O 0.0726(3) 0.5946(3) 0.2160(2) 0.0202(10) Uani 1 1 d . . . . .
O5 O 0.2523(3) 0.8112(3) 0.1228(2) 0.0222(10) Uani 1 1 d . . . . .
O6 O 0.1792(3) 0.7349(3) 0.0168(2) 0.0205(10) Uani 1 1 d . . . . .
O7 O 0.0771(3) 0.8396(3) 0.0939(2) 0.0187(9) Uani 1 1 d . . . . .
O8 O 0.1202(3) 0.7592(2) 0.19625(19) 0.0168(9) Uani 1 1 d . . . . .
O9 O -0.0447(3) 0.7954(2) 0.1712(2) 0.0180(9) Uani 1 1 d . . . . .
O10 O 0.1788(3) 0.9195(3) 0.1897(2) 0.0236(10) Uani 1 1 d . . . . .
O11 O 0.0454(3) 0.8650(3) 0.2779(2) 0.0244(10) Uani 1 1 d . . . . .
O12 O -0.0117(3) 0.9569(3) 0.1627(2) 0.0237(10) Uani 1 1 d . . . . .
N1 N -0.2713(4) 0.7113(3) 0.0106(3) 0.0250(13) Uani 1 1 d . . . . .
H1 H -0.3144 0.7302 -0.0089 0.030 Uiso 1 1 calc R . . . .
N2 N -0.2010(3) 0.3660(3) -0.1183(3) 0.0197(11) Uani 1 1 d . . . . .
H2A H -0.1761 0.3974 -0.0896 0.024 Uiso 1 1 calc R . . . .
H2B H -0.1852 0.3824 -0.1543 0.024 Uiso 1 1 calc R . . . .
N3 N 0.0694(4) 0.4804(3) 0.2587(2) 0.0212(12) Uani 1 1 d . . . . .
H3 H 0.0633 0.4531 0.2905 0.025 Uiso 1 1 calc R . . . .
N4 N 0.0157(4) 0.2454(3) 0.0129(3) 0.0212(12) Uani 1 1 d . . . . .
H4A H 0.0288 0.2955 0.0186 0.025 Uiso 1 1 calc R . . . .
H4B H -0.0394 0.2408 0.0174 0.025 Uiso 1 1 calc R . . . .
N5 N 0.2699(4) 0.6997(3) -0.0524(3) 0.0249(13) Uani 1 1 d . . . . .
H5 H 0.3199 0.7024 -0.0654 0.030 Uiso 1 1 calc R . . . .
N6 N 0.0969(3) 0.3751(3) -0.1710(3) 0.0204(12) Uani 1 1 d . . . . .
H6A H 0.0813 0.4134 -0.1458 0.024 Uiso 1 1 calc R . . . .
H6B H 0.1321 0.3458 -0.1490 0.024 Uiso 1 1 calc R . . . .
C1 C -0.2920(4) 0.3793(4) -0.1166(3) 0.0201(13) Uani 1 1 d . . . . .
H1A H -0.3130 0.3541 -0.0812 0.024 Uiso 1 1 calc R . . . .
H1B H -0.3199 0.3553 -0.1530 0.024 Uiso 1 1 calc R . . . .
C2 C -0.3149(4) 0.4650(4) -0.1132(3) 0.0211(14) Uani 1 1 d . . . . .
H2C H -0.2902 0.4913 -0.1467 0.025 Uiso 1 1 calc R . . . .
H2D H -0.3755 0.4698 -0.1180 0.025 Uiso 1 1 calc R . . . .
C3 C -0.2840(4) 0.5042(4) -0.0524(3) 0.0231(14) Uani 1 1 d . . . . .
H3A H -0.3125 0.4805 -0.0194 0.028 Uiso 1 1 calc R . . . .
H3B H -0.2241 0.4949 -0.0459 0.028 Uiso 1 1 calc R . . . .
C4 C -0.2988(4) 0.5911(4) -0.0497(3) 0.0235(14) Uani 1 1 d . . . . .
H4C H -0.2740 0.6147 -0.0844 0.028 Uiso 1 1 calc R . . . .
H4D H -0.3589 0.6007 -0.0525 0.028 Uiso 1 1 calc R . . . .
C5 C -0.2610(4) 0.6278(4) 0.0088(3) 0.0253(15) Uani 1 1 d . . . . .
H5A H -0.2878 0.6060 0.0435 0.030 Uiso 1 1 calc R . . . .
H5B H -0.2015 0.6160 0.0126 0.030 Uiso 1 1 calc R . . . .
C6 C -0.2167(4) 0.7605(4) 0.0411(3) 0.0188(13) Uani 1 1 d . . . . .
C7 C -0.2356(4) 0.8439(4) 0.0420(3) 0.0201(13) Uani 1 1 d . . . . .
C8 C -0.3186(4) 0.8691(4) 0.0308(3) 0.0233(14) Uani 1 1 d . . . . .
H8 H -0.3609 0.8318 0.0235 0.028 Uiso 1 1 calc R . . . .
C9 C -0.3399(4) 0.9454(4) 0.0301(3) 0.0262(15) Uani 1 1 d . . . . .
H9A H -0.3956 0.9599 0.0229 0.031 Uiso 1 1 calc R . . . .
C10 C -0.2770(4) 1.0010(4) 0.0403(3) 0.0247(15) Uani 1 1 d . . . . .
H10 H -0.2903 1.0534 0.0388 0.030 Uiso 1 1 calc R . . . .
C11 C -0.1954(4) 0.9797(4) 0.0525(3) 0.0224(14) Uani 1 1 d . . . . .
H11B H -0.1545 1.0183 0.0598 0.027 Uiso 1 1 calc R . . . .
C12 C -0.1713(4) 0.9018(4) 0.0545(3) 0.0185(13) Uani 1 1 d . . . . .
C13 C 0.0586(5) 0.2037(4) 0.0631(3) 0.0261(15) Uani 1 1 d . . . . .
H13A H 0.1186 0.2038 0.0570 0.031 Uiso 1 1 calc R . . . .
H13B H 0.0392 0.1501 0.0611 0.031 Uiso 1 1 calc R . . . .
C14 C 0.0442(5) 0.2383(4) 0.1268(3) 0.0243(15) Uani 1 1 d . . . . .
H14A H -0.0156 0.2372 0.1335 0.029 Uiso 1 1 calc R . . . .
H14B H 0.0722 0.2065 0.1574 0.029 Uiso 1 1 calc R . . . .
C15 C 0.0769(5) 0.3209(4) 0.1347(3) 0.0261(15) Uani 1 1 d . . . . .
H15A H 0.0500 0.3519 0.1032 0.031 Uiso 1 1 calc R . . . .
H15B H 0.1369 0.3213 0.1287 0.031 Uiso 1 1 calc R . . . .
C16 C 0.0618(5) 0.3584(4) 0.1972(3) 0.0271(15) Uani 1 1 d . . . . .
H16A H 0.0025 0.3542 0.2051 0.033 Uiso 1 1 calc R . . . .
H16B H 0.0934 0.3309 0.2287 0.033 Uiso 1 1 calc R . . . .
C17 C 0.0880(5) 0.4420(4) 0.2003(3) 0.0262(15) Uani 1 1 d . . . . .
H17A H 0.1480 0.4459 0.1947 0.031 Uiso 1 1 calc R . . . .
H17B H 0.0591 0.4687 0.1670 0.031 Uiso 1 1 calc R . . . .
C18 C 0.0621(4) 0.5563(4) 0.2632(3) 0.0181(13) Uani 1 1 d . . . . .
C19 C 0.0436(4) 0.5938(4) 0.3233(3) 0.0203(14) Uani 1 1 d . . . . .
C20 C 0.0573(4) 0.5523(4) 0.3768(3) 0.0249(15) Uani 1 1 d . . . . .
H20 H 0.0778 0.5020 0.3736 0.030 Uiso 1 1 calc R . . . .
C21 C 0.0416(5) 0.5828(4) 0.4337(3) 0.0291(16) Uani 1 1 d . . . . .
H21 H 0.0499 0.5534 0.4685 0.035 Uiso 1 1 calc R . . . .
C22 C 0.0132(5) 0.6584(5) 0.4385(3) 0.0311(17) Uani 1 1 d . . . . .
H22 H 0.0032 0.6802 0.4769 0.037 Uiso 1 1 calc R . . . .
C23 C -0.0003(4) 0.7010(4) 0.3874(3) 0.0243(15) Uani 1 1 d . . . . .
H23 H -0.0196 0.7515 0.3920 0.029 Uiso 1 1 calc R . . . .
C24 C 0.0140(4) 0.6716(4) 0.3278(3) 0.0199(13) Uani 1 1 d . . . . .
C25 C 0.1456(4) 0.4104(4) -0.2164(3) 0.0244(15) Uani 1 1 d . . . . .
H25A H 0.1081 0.4395 -0.2433 0.029 Uiso 1 1 calc R . . . .
H25B H 0.1704 0.3698 -0.2411 0.029 Uiso 1 1 calc R . . . .
C26 C 0.2160(4) 0.4650(4) -0.1897(3) 0.0196(13) Uani 1 1 d . . . . .
H26A H 0.2540 0.4362 -0.1629 0.024 Uiso 1 1 calc R . . . .
H26B H 0.2480 0.4842 -0.2229 0.024 Uiso 1 1 calc R . . . .
C27 C 0.1811(4) 0.5336(4) -0.1537(3) 0.0246(15) Uani 1 1 d . . . . .
H27A H 0.1467 0.5643 -0.1816 0.029 Uiso 1 1 calc R . . . .
H27B H 0.1448 0.5139 -0.1232 0.029 Uiso 1 1 calc R . . . .
C28 C 0.2474(4) 0.5856(4) -0.1218(3) 0.0233(14) Uani 1 1 d . . . . .
H28A H 0.2821 0.6082 -0.1521 0.028 Uiso 1 1 calc R . . . .
H28B H 0.2835 0.5551 -0.0949 0.028 Uiso 1 1 calc R . . . .
C29 C 0.2073(4) 0.6497(5) -0.0847(3) 0.0296(17) Uani 1 1 d . . . . .
H29A H 0.1721 0.6806 -0.1119 0.035 Uiso 1 1 calc R . . . .
H29B H 0.1715 0.6269 -0.0552 0.035 Uiso 1 1 calc R . . . .
C30 C 0.2506(4) 0.7418(4) -0.0025(3) 0.0170(13) Uani 1 1 d . . . . .
C31 C 0.3170(4) 0.7951(4) 0.0260(3) 0.0189(13) Uani 1 1 d . . . . .
C32 C 0.3844(4) 0.8160(4) -0.0079(3) 0.0201(13) Uani 1 1 d . . . . .
H32 H 0.3883 0.7940 -0.0471 0.024 Uiso 1 1 calc R . . . .
C33 C 0.4460(4) 0.8683(4) 0.0140(3) 0.0238(15) Uani 1 1 d . . . . .
H33 H 0.4905 0.8816 -0.0099 0.029 Uiso 1 1 calc R . . . .
C34 C 0.4396(4) 0.9005(4) 0.0725(3) 0.0255(15) Uani 1 1 d . . . . .
H34 H 0.4802 0.9361 0.0881 0.031 Uiso 1 1 calc R . . . .
C35 C 0.3751(4) 0.8810(4) 0.1075(3) 0.0251(15) Uani 1 1 d . . . . .
H35 H 0.3730 0.9035 0.1467 0.030 Uiso 1 1 calc R . . . .
C36 C 0.3101(4) 0.8271(4) 0.0865(3) 0.0189(13) Uani 1 1 d . . . . .
C37 C 0.1028(4) 0.8965(4) 0.0534(3) 0.0223(14) Uani 1 1 d . . . . .
H37A H 0.0574 0.9316 0.0453 0.033 Uiso 1 1 calc GR . . . .
H37B H 0.1180 0.8717 0.0156 0.033 Uiso 1 1 calc GR . . . .
H37C H 0.1505 0.9248 0.0717 0.033 Uiso 1 1 calc GR . . . .
C38 C 0.1822(4) 0.7467(4) 0.2427(3) 0.0205(13) Uani 1 1 d . . . . .
H38A H 0.1842 0.6924 0.2511 0.031 Uiso 1 1 calc GR . . . .
H38B H 0.1689 0.7756 0.2792 0.031 Uiso 1 1 calc GR . . . .
H38C H 0.2360 0.7636 0.2297 0.031 Uiso 1 1 calc GR . . . .
C39 C -0.1209(4) 0.8144(4) 0.1978(3) 0.0207(14) Uani 1 1 d . . . . .
H39A H -0.1648 0.7799 0.1814 0.031 Uiso 1 1 calc GR . . . .
H39B H -0.1353 0.8670 0.1887 0.031 Uiso 1 1 calc GR . . . .
H39C H -0.1146 0.8094 0.2414 0.031 Uiso 1 1 calc GR . . . .
C40 C 0.2193(5) 0.9460(5) 0.2468(4) 0.0346(18) Uani 1 1 d . . . . .
H40A H 0.2049 0.9118 0.2786 0.052 Uiso 1 1 calc GR . . . .
H40B H 0.2010 0.9975 0.2568 0.052 Uiso 1 1 calc GR . . . .
H40C H 0.2793 0.9463 0.2432 0.052 Uiso 1 1 calc GR . . . .
C41 C 0.0026(6) 0.9249(5) 0.3094(4) 0.0385(19) Uani 1 1 d . . . . .
H41A H 0.0020 0.9137 0.3521 0.058 Uiso 1 1 calc GR . . . .
H41B H -0.0542 0.9278 0.2925 0.058 Uiso 1 1 calc GR . . . .
H41C H 0.0310 0.9736 0.3047 0.058 Uiso 1 1 calc GR . . . .
C42 C 0.0201(6) 1.0337(4) 0.1546(4) 0.0380(19) Uani 1 1 d . . . . .
H42A H 0.0563 1.0492 0.1895 0.057 Uiso 1 1 calc GR . . . .
H42B H -0.0261 1.0690 0.1508 0.057 Uiso 1 1 calc GR . . . .
H42C H 0.0514 1.0344 0.1182 0.057 Uiso 1 1 calc GR . . . .
Ni5 Ni 0.51670(5) 0.67952(5) 0.31095(4) 0.0232(2) Uani 1 1 d . . . . .
Ni6 Ni 0.47339(5) 0.78299(6) 0.42363(4) 0.0245(2) Uani 1 1 d . . . . .
Ni7 Ni 0.65704(5) 0.73026(6) 0.40818(4) 0.0261(2) Uani 1 1 d . . . . .
Ni8 Ni 0.57684(6) 0.84696(6) 0.32359(5) 0.0286(2) Uani 1 1 d . . . . .
O2H O 0.5378(3) 0.6822(3) 0.4054(2) 0.0232(10) Uani 1 1 d . . . . .
O13 O 0.5028(3) 0.6970(3) 0.2212(2) 0.0302(12) Uani 1 1 d . . . . .
O14 O 0.5733(3) 0.5762(3) 0.2901(2) 0.0272(11) Uani 1 1 d . . . . .
O15 O 0.4223(3) 0.8879(3) 0.4296(3) 0.0320(12) Uani 1 1 d . . . . .
O16 O 0.3559(3) 0.7316(3) 0.4252(2) 0.0274(11) Uani 1 1 d . . . . .
O17 O 0.7631(3) 0.7943(3) 0.4025(2) 0.0333(12) Uani 1 1 d . . . . .
O18 O 0.6834(3) 0.7217(4) 0.5011(2) 0.0360(13) Uani 1 1 d . . . . .
O19 O 0.4672(3) 0.7864(3) 0.3295(2) 0.0236(10) Uani 1 1 d . . . . .
O20 O 0.6290(3) 0.7419(3) 0.3160(2) 0.0268(11) Uani 1 1 d . . . . .
O21 O 0.5902(3) 0.8316(3) 0.4160(2) 0.0282(11) Uani 1 1 d . . . . .
O22 O 0.5173(3) 0.9496(3) 0.3469(3) 0.0379(13) Uani 1 1 d . . . . .
O23 O 0.6980(3) 0.8911(4) 0.3222(3) 0.0413(14) Uani 1 1 d . . . . .
O24 O 0.5515(3) 0.8468(3) 0.2297(2) 0.0335(12) Uani 1 1 d . . . . .
N7 N 0.5611(4) 0.4594(4) 0.2453(3) 0.0331(15) Uani 1 1 d . . . . .
H7 H 0.5508 0.4307 0.2128 0.040 Uiso 1 1 calc R . . . .
N8 N 0.5071(4) 0.2391(4) 0.4832(3) 0.0303(14) Uani 1 1 d . . . . .
H8A H 0.4517 0.2375 0.4751 0.036 Uiso 1 1 calc R . . . .
H8B H 0.5235 0.2880 0.4785 0.036 Uiso 1 1 calc R . . . .
N9 N 0.2448(4) 0.7254(4) 0.4812(3) 0.0374(16) Uani 1 1 d . . . . .
H9 H 0.2055 0.7487 0.5000 0.045 Uiso 1 1 calc R . . . .
N10 N 0.2990(3) 0.3820(4) 0.6023(3) 0.0285(14) Uani 1 1 d . . . . .
H10A H 0.3217 0.4010 0.6378 0.034 Uiso 1 1 calc R . . . .
H10B H 0.3209 0.4094 0.5729 0.034 Uiso 1 1 calc R . . . .
N11 N 0.7769(5) 0.6794(6) 0.5722(4) 0.062(3) Uani 1 1 d D . . . .
H11 H 0.8239 0.6889 0.5923 0.074 Uiso 0.5 1 calc R . . A 1
H11A H 0.8292 0.6724 0.5822 0.074 Uiso 0.5 1 calc R . . B 2
N12 N 0.5923(4) 0.3831(3) 0.6725(3) 0.0246(13) Uani 1 1 d . . . . .
H12A H 0.6233 0.3518 0.6498 0.029 Uiso 1 1 calc R . . . .
H12B H 0.5761 0.4217 0.6486 0.029 Uiso 1 1 calc R . . . .
C43 C 0.5451(5) 0.1921(5) 0.4343(3) 0.0330(17) Uani 1 1 d . . . . .
H43A H 0.5222 0.1397 0.4345 0.040 Uiso 1 1 calc R . . . .
H43B H 0.6053 0.1893 0.4435 0.040 Uiso 1 1 calc R . . . .
C44 C 0.5300(5) 0.2238(5) 0.3705(4) 0.0372(19) Uani 1 1 d . . . . .
H44A H 0.5543 0.1887 0.3407 0.045 Uiso 1 1 calc R . . . .
H44B H 0.4698 0.2256 0.3607 0.045 Uiso 1 1 calc R . . . .
C45 C 0.5678(5) 0.3045(5) 0.3649(4) 0.0359(18) Uani 1 1 d . . . . .
H45A H 0.6283 0.3019 0.3728 0.043 Uiso 1 1 calc R . . . .
H45B H 0.5457 0.3387 0.3962 0.043 Uiso 1 1 calc R . . . .
C46 C 0.5500(5) 0.3395(5) 0.3024(4) 0.0346(18) Uani 1 1 d . . . . .
H46A H 0.5782 0.3095 0.2714 0.041 Uiso 1 1 calc R . . . .
H46B H 0.4900 0.3372 0.2921 0.041 Uiso 1 1 calc R . . . .
C47 C 0.5804(6) 0.4228(5) 0.3028(4) 0.0382(19) Uani 1 1 d . . . . .
H47A H 0.5544 0.4518 0.3355 0.046 Uiso 1 1 calc R . . . .
H47B H 0.6408 0.4244 0.3114 0.046 Uiso 1 1 calc R . . . .
C48 C 0.5587(4) 0.5366(4) 0.2411(3) 0.0257(15) Uani 1 1 d . . . . .
C49 C 0.5423(4) 0.5715(5) 0.1816(3) 0.0268(16) Uani 1 1 d . . . . .
C50 C 0.5549(4) 0.5264(5) 0.1275(3) 0.0277(16) Uani 1 1 d . . . . .
H50 H 0.5714 0.4751 0.1312 0.033 Uiso 1 1 calc R . . . .
C51 C 0.5438(5) 0.5549(5) 0.0707(4) 0.0352(19) Uani 1 1 d . . . . .
H51 H 0.5529 0.5236 0.0363 0.042 Uiso 1 1 calc R . . . .
C52 C 0.5187(5) 0.6311(5) 0.0641(3) 0.0366(19) Uani 1 1 d . . . . .
H52 H 0.5107 0.6511 0.0252 0.044 Uiso 1 1 calc R . . . .
C53 C 0.5055(5) 0.6774(5) 0.1155(4) 0.0321(17) Uani 1 1 d . . . . .
H53 H 0.4878 0.7282 0.1105 0.038 Uiso 1 1 calc R . . . .
C54 C 0.5181(4) 0.6495(4) 0.1753(3) 0.0262(15) Uani 1 1 d . . . . .
C55 C 0.2077(4) 0.4001(5) 0.6015(4) 0.0309(17) Uani 1 1 d . . . . .
H55A H 0.1838 0.3792 0.6376 0.037 Uiso 1 1 calc R . . . .
H55B H 0.1796 0.3749 0.5656 0.037 Uiso 1 1 calc R . . . .
C56 C 0.1913(5) 0.4867(5) 0.6003(4) 0.0350(18) Uani 1 1 d . . . . .
H56A H 0.1312 0.4952 0.6017 0.042 Uiso 1 1 calc R . . . .
H56B H 0.2185 0.5117 0.6365 0.042 Uiso 1 1 calc R . . . .
C57 C 0.2231(5) 0.5238(5) 0.5438(4) 0.0366(18) Uani 1 1 d . . . . .
H57A H 0.1929 0.5008 0.5079 0.044 Uiso 1 1 calc R . . . .
H57B H 0.2822 0.5114 0.5409 0.044 Uiso 1 1 calc R . . . .
C58 C 0.2141(5) 0.6114(5) 0.5423(4) 0.0351(18) Uani 1 1 d . . . . .
H58A H 0.1549 0.6248 0.5415 0.042 Uiso 1 1 calc R . . . .
H58B H 0.2416 0.6354 0.5789 0.042 Uiso 1 1 calc R . . . .
C59 C 0.2532(5) 0.6417(5) 0.4863(4) 0.040(2) Uani 1 1 d . . . . .
H59A H 0.3125 0.6289 0.4878 0.048 Uiso 1 1 calc R . . . .
H59B H 0.2267 0.6161 0.4500 0.048 Uiso 1 1 calc R . . . .
C60 C 0.2960(4) 0.7671(5) 0.4482(3) 0.0290(16) Uani 1 1 d . . . . .
C61 C 0.2776(4) 0.8492(5) 0.4408(3) 0.0297(17) Uani 1 1 d . . . . .
C62 C 0.1930(5) 0.8726(5) 0.4412(4) 0.0389(19) Uani 1 1 d . . . . .
H62 H 0.1507 0.8359 0.4460 0.047 Uiso 1 1 calc R . . . .
C63 C 0.1725(5) 0.9494(5) 0.4345(4) 0.043(2) Uani 1 1 d . . . . .
H63 H 0.1163 0.9640 0.4331 0.051 Uiso 1 1 calc R . . . .
C64 C 0.2350(5) 1.0048(5) 0.4299(4) 0.0386(19) Uani 1 1 d . . . . .
H64 H 0.2213 1.0571 0.4288 0.046 Uiso 1 1 calc R . . . .
C65 C 0.3174(5) 0.9825(5) 0.4269(4) 0.0355(18) Uani 1 1 d . . . . .
H65 H 0.3586 1.0198 0.4209 0.043 Uiso 1 1 calc R . . . .
C66 C 0.3412(5) 0.9040(5) 0.4328(3) 0.0295(16) Uani 1 1 d . . . . .
C67 C 0.6493(5) 0.4173(5) 0.7199(4) 0.0318(17) Uani 1 1 d . . . . .
H67A H 0.6806 0.3761 0.7395 0.038 Uiso 1 1 calc R . . . .
H67B H 0.6162 0.4425 0.7508 0.038 Uiso 1 1 calc R . . . .
C68 C 0.7104(5) 0.4752(6) 0.6980(4) 0.044(2) Uani 1 1 d D . . . .
H68A H 0.7338 0.4564 0.6602 0.053 Uiso 0.5 1 calc R . . C 2
H68B H 0.7563 0.4843 0.7285 0.053 Uiso 0.5 1 calc R . . C 2
C72 C 0.7541(5) 0.7250(6) 0.5270(4) 0.040(2) Uani 1 1 d . . . . .
C73 C 0.8197(5) 0.7838(5) 0.5070(4) 0.0342(18) Uani 1 1 d . . . . .
C74 C 0.8827(5) 0.8068(5) 0.5504(4) 0.041(2) Uani 1 1 d . . . . .
H74 H 0.8851 0.7845 0.5887 0.049 Uiso 1 1 calc R . . . .
C75 C 0.9421(6) 0.8626(5) 0.5373(5) 0.050(3) Uani 1 1 d . . . . .
H75 H 0.9840 0.8782 0.5665 0.060 Uiso 1 1 calc R . . . .
C76 C 0.9377(5) 0.8934(6) 0.4817(5) 0.047(2) Uani 1 1 d . . . . .
H76 H 0.9775 0.9307 0.4727 0.057 Uiso 1 1 calc R . . . .
C77 C 0.8761(5) 0.8720(5) 0.4369(5) 0.041(2) Uani 1 1 d . . . . .
H77 H 0.8742 0.8959 0.3993 0.049 Uiso 1 1 calc R . . . .
C78 C 0.8158(5) 0.8134(5) 0.4488(4) 0.040(2) Uani 1 1 d . . . . .
C79 C 0.3927(5) 0.8070(5) 0.2980(4) 0.0311(17) Uani 1 1 d . . . . .
H79A H 0.4010 0.8065 0.2547 0.047 Uiso 1 1 calc GR . . . .
H79B H 0.3768 0.8581 0.3114 0.047 Uiso 1 1 calc GR . . . .
H79C H 0.3489 0.7705 0.3061 0.047 Uiso 1 1 calc GR . . . .
C80 C 0.6911(5) 0.7201(5) 0.2747(4) 0.0323(17) Uani 1 1 d . . . . .
H80A H 0.7063 0.6670 0.2807 0.048 Uiso 1 1 calc GR . . . .
H80B H 0.7400 0.7529 0.2821 0.048 Uiso 1 1 calc GR . . . .
H80C H 0.6691 0.7257 0.2333 0.048 Uiso 1 1 calc GR . . . .
C81 C 0.6175(5) 0.8891(5) 0.4582(4) 0.0358(18) Uani 1 1 d . . . . .
H81A H 0.5754 0.9285 0.4606 0.054 Uiso 1 1 calc GR . . . .
H81B H 0.6690 0.9117 0.4456 0.054 Uiso 1 1 calc GR . . . .
H81C H 0.6270 0.8670 0.4977 0.054 Uiso 1 1 calc GR . . . .
C82 C 0.4808(7) 1.0019(6) 0.3039(6) 0.060(3) Uani 1 1 d . . . . .
H82A H 0.4470 0.9731 0.2732 0.090 Uiso 1 1 calc GR . . . .
H82B H 0.5247 1.0293 0.2848 0.090 Uiso 1 1 calc GR . . . .
H82C H 0.4462 1.0383 0.3249 0.090 Uiso 1 1 calc GR . . . .
C83 C 0.7207(7) 0.9683(6) 0.3272(6) 0.062(3) Uani 1 1 d . . . . .
H83A H 0.6915 0.9960 0.2953 0.094 Uiso 1 1 calc GR . . . .
H83B H 0.7803 0.9736 0.3233 0.094 Uiso 1 1 calc GR . . . .
H83C H 0.7060 0.9892 0.3665 0.094 Uiso 1 1 calc GR . . . .
C84 C 0.6100(6) 0.8709(6) 0.1856(5) 0.052(2) Uani 1 1 d . . . . .
H84A H 0.5917 0.8509 0.1456 0.078 Uiso 1 1 calc GR . . . .
H84B H 0.6648 0.8512 0.1965 0.078 Uiso 1 1 calc GR . . . .
H84C H 0.6125 0.9265 0.1854 0.078 Uiso 1 1 calc GR . . . .
C69A C 0.6761(10) 0.5428(10) 0.6637(8) 0.045(2) Uani 0.5 1 d D . . D 1
H69A H 0.6446 0.5759 0.6908 0.055 Uiso 0.5 1 calc R . . D 1
H69B H 0.6384 0.5245 0.6299 0.055 Uiso 0.5 1 calc R . . D 1
C70A C 0.7487(10) 0.5878(12) 0.6396(7) 0.045(2) Uani 0.5 1 d D . . D 1
H70A H 0.7649 0.6308 0.6676 0.055 Uiso 0.5 1 calc R . . D 1
H70B H 0.7969 0.5545 0.6353 0.055 Uiso 0.5 1 calc R . . D 1
C71A C 0.7245(11) 0.6118(11) 0.5900(7) 0.045(2) Uani 0.5 1 d D . . D 1
H71A H 0.6662 0.6274 0.5917 0.055 Uiso 0.5 1 calc R . . D 1
H71B H 0.7274 0.5703 0.5591 0.055 Uiso 0.5 1 calc R . . D 1
C69B C 0.6602(11) 0.5523(9) 0.6870(9) 0.045(2) Uani 0.5 1 d D . . D 2
H69C H 0.6112 0.5394 0.6601 0.055 Uiso 0.5 1 calc R . . D 2
H69D H 0.6398 0.5701 0.7260 0.055 Uiso 0.5 1 calc R . . D 2
C70B C 0.7065(11) 0.6210(11) 0.6593(7) 0.045(2) Uani 0.5 1 d D . . D 2
H70C H 0.6859 0.6666 0.6807 0.055 Uiso 0.5 1 calc R . . D 2
H70D H 0.7647 0.6158 0.6739 0.055 Uiso 0.5 1 calc R . . D 2
C71B C 0.7104(11) 0.6405(13) 0.6051(7) 0.045(2) Uani 0.5 1 d D . . D 2
H71C H 0.6613 0.6727 0.5982 0.055 Uiso 0.5 1 calc R . . D 2
H71D H 0.6986 0.5929 0.5812 0.055 Uiso 0.5 1 calc R . . D 2
Cl1 Cl 1.0000 0.5000 0.0000 0.0215(5) Uani 1 2 d DS T P . .
O9S O 0.9542(9) 0.4293(8) 0.0073(7) 0.062(4) Uiso 0.5 1 d D U . E 1
O10S O 0.9451(9) 0.5625(8) 0.0157(7) 0.062(4) Uiso 0.5 1 d D U . E 1
O11S O 1.0667(13) 0.5077(14) 0.0460(10) 0.115(7) Uiso 0.5 1 d D U . E 1
O12S O 1.0192(15) 0.5051(14) -0.0625(7) 0.112(7) Uiso 0.5 1 d D U . E 2
Cl2 Cl 0.5000 0.5000 0.5000 0.0297(5) Uani 1 2 d DS T P . .
O13S O 0.4605(12) 0.4934(12) 0.5556(7) 0.091(6) Uiso 0.5 1 d D U . F 1
O14S O 0.5524(14) 0.4349(11) 0.5045(12) 0.115(7) Uiso 0.5 1 d D U . F 1
O15S O 0.4485(17) 0.5122(18) 0.4460(10) 0.144(10) Uiso 0.5 1 d D U . F 1
O16S O 0.5536(10) 0.5678(9) 0.5045(8) 0.073(4) Uiso 0.5 1 d D U . F 2
O1S O 0.9421(4) 0.6443(3) 0.6469(3) 0.0403(14) Uani 1 1 d . . . . .
H1S H 0.9364 0.6879 0.6622 0.061 Uiso 1 1 calc GR . . . .
C1S C 1.0104(6) 0.6443(5) 0.6108(5) 0.047(2) Uani 1 1 d . . . . .
H1SA H 1.0002 0.6084 0.5766 0.071 Uiso 1 1 calc GR . . . .
H1SB H 1.0596 0.6291 0.6345 0.071 Uiso 1 1 calc GR . . . .
H1SC H 1.0190 0.6955 0.5959 0.071 Uiso 1 1 calc GR . . . .
O2S O 0.9417(6) 0.7853(4) 0.7011(4) 0.068(2) Uani 1 1 d . . . . .
H2S H 0.9053 0.8068 0.6799 0.102 Uiso 1 1 calc GR . . . .
C2S C 1.0134(10) 0.8344(7) 0.7095(7) 0.090(5) Uani 1 1 d . . . . .
H2SA H 1.0528 0.8215 0.6790 0.136 Uiso 1 1 calc GR . . . .
H2SB H 1.0394 0.8277 0.7496 0.136 Uiso 1 1 calc GR . . . .
H2SC H 0.9967 0.8875 0.7055 0.136 Uiso 1 1 calc GR . . . .
O4S O 0.7982(6) 0.8389(7) 0.7392(4) 0.097(4) Uani 1 1 d . . . . .
H4S H 0.7823 0.8128 0.7672 0.146 Uiso 1 1 calc GR . . . .
C4S C 0.7317(9) 0.8485(8) 0.6963(6) 0.080(4) Uani 1 1 d . . . . .
H4SA H 0.7448 0.8240 0.6580 0.120 Uiso 1 1 calc GR . . . .
H4SB H 0.7229 0.9029 0.6907 0.120 Uiso 1 1 calc GR . . . .
H4SC H 0.6816 0.8254 0.7108 0.120 Uiso 1 1 calc GR . . . .
O7S O 0.1552(4) 0.7975(3) 0.5831(3) 0.0426(14) Uani 1 1 d . . . . .
H7S H 0.1578 0.7732 0.6149 0.064 Uiso 1 1 calc GR . . . .
C7S C 0.1812(7) 0.8762(6) 0.5963(5) 0.060(3) Uani 1 1 d . . . . .
H7SA H 0.1597 0.9085 0.5642 0.089 Uiso 1 1 calc GR . . . .
H7SB H 0.2416 0.8794 0.5990 0.089 Uiso 1 1 calc GR . . . .
H7SC H 0.1597 0.8935 0.6347 0.089 Uiso 1 1 calc GR . . . .
O8S O 0.7744(6) 0.2591(5) 0.3101(3) 0.071(2) Uani 1 1 d . . . . .
H8S H 0.7561 0.2204 0.2909 0.107 Uiso 1 1 calc GR . . . .
C8S C 0.7967(10) 0.3150(8) 0.2693(6) 0.085(4) Uani 1 1 d . . . . .
H8SA H 0.7693 0.3629 0.2792 0.128 Uiso 1 1 calc GR . . . .
H8SB H 0.7794 0.2980 0.2283 0.128 Uiso 1 1 calc GR . . . .
H8SC H 0.8566 0.3229 0.2723 0.128 Uiso 1 1 calc GR . . . .
Cl3 Cl 0.4785(4) 0.2822(4) 0.1343(2) 0.0648(15) Uani 0.5 1 d . . . G 1
O1A O 0.452(2) 0.224(2) 0.1799(16) 0.075(9) Uiso 0.25 1 d . . . G 1
O1C O 0.4488(11) 0.3556(10) 0.1590(8) 0.078(5) Uiso 0.5 1 d . . . G 1
O2C O 0.4363(9) 0.2558(8) 0.0822(7) 0.056(3) Uiso 0.5 1 d . . . G 1
O3C O 0.5617(9) 0.2884(8) 0.1402(7) 0.028(4) Uiso 0.5 1 d . . . G 1
Cl4 Cl 0.5511(3) 0.3137(3) 0.1298(2) 0.0369(11) Uani 0.5 1 d . . . H 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 1.993(5) . ?
Ni1 O1H 2.061(4) . ?
Ni1 O2 2.062(5) . ?
Ni1 O7 2.051(4) . ?
Ni1 O9 2.060(4) . ?
Ni1 N4 2.069(6) 2_565 ?
Ni2 O1H 2.048(4) . ?
Ni2 O3 1.995(5) . ?
Ni2 O4 2.031(5) . ?
Ni2 O8 2.071(5) . ?
Ni2 O9 2.041(4) . ?
Ni2 N6 2.091(5) 2_565 ?
Ni3 O1H 2.075(5) . ?
Ni3 O5 2.006(5) . ?
Ni3 O6 2.047(5) . ?
Ni3 O7 2.057(4) . ?
Ni3 O8 2.039(4) . ?
Ni3 N2 2.070(5) 2_565 ?
Ni4 O7 2.036(4) . ?
Ni4 O8 2.023(4) . ?
Ni4 O9 2.039(4) . ?
Ni4 O10 2.095(5) . ?
Ni4 O11 2.061(5) . ?
Ni4 O12 2.076(5) . ?
O1 C12 1.305(8) . ?
O2 C6 1.242(8) . ?
O3 C24 1.293(8) . ?
O4 C18 1.257(8) . ?
O5 C36 1.278(8) . ?
O6 C30 1.236(8) . ?
O7 C37 1.411(8) . ?
O8 C38 1.401(8) . ?
O9 C39 1.407(8) . ?
O10 C40 1.432(9) . ?
O11 C41 1.420(9) . ?
O12 C42 1.432(9) . ?
N1 C5 1.448(9) . ?
N1 C6 1.345(9) . ?
N2 Ni3 2.070(5) 2_565 ?
N2 C1 1.469(8) . ?
N3 C17 1.463(8) . ?
N3 C18 1.314(9) . ?
N4 Ni1 2.070(6) 2_565 ?
N4 C13 1.471(9) . ?
N5 C29 1.450(9) . ?
N5 C30 1.340(8) . ?
N6 Ni2 2.091(5) 2_565 ?
N6 C25 1.435(9) . ?
C1 C2 1.525(9) . ?
C2 C3 1.525(9) . ?
C3 C4 1.518(9) . ?
C4 C5 1.502(10) . ?
C6 C7 1.469(9) . ?
C7 C8 1.405(9) . ?
C7 C12 1.432(9) . ?
C8 C9 1.362(10) . ?
C9 C10 1.383(10) . ?
C10 C11 1.367(10) . ?
C11 C12 1.402(9) . ?
C13 C14 1.523(9) . ?
C14 C15 1.512(9) . ?
C15 C16 1.521(9) . ?
C16 C17 1.495(10) . ?
C18 C19 1.490(9) . ?
C19 C20 1.396(10) . ?
C19 C24 1.427(9) . ?
C20 C21 1.370(10) . ?
C21 C22 1.385(11) . ?
C22 C23 1.364(11) . ?
C23 C24 1.412(9) . ?
C25 C26 1.535(9) . ?
C26 C27 1.524(9) . ?
C27 C28 1.505(9) . ?
C28 C29 1.516(9) . ?
C30 C31 1.490(9) . ?
C31 C32 1.384(9) . ?
C31 C36 1.425(9) . ?
C32 C33 1.381(9) . ?
C33 C34 1.386(10) . ?
C34 C35 1.356(10) . ?
C35 C36 1.431(9) . ?
Ni5 O2H 2.071(5) . ?
Ni5 O13 1.993(5) . ?
Ni5 O14 2.051(5) . ?
Ni5 O19 2.047(5) . ?
Ni5 O20 2.071(5) . ?
Ni5 N12 2.085(6) 2_666 ?
Ni6 O2H 2.064(5) . ?
Ni6 O15 1.993(5) . ?
Ni6 O16 2.062(5) . ?
Ni6 O19 2.056(5) . ?
Ni6 O21 2.047(5) . ?
Ni6 N8 2.089(6) 2_666 ?
Ni7 O2H 2.058(5) . ?
Ni7 O17 2.018(6) . ?
Ni7 O18 2.061(5) . ?
Ni7 O20 2.054(5) . ?
Ni7 O21 2.060(5) . ?
Ni7 N10 2.073(6) 2_666 ?
Ni8 O19 2.034(5) . ?
Ni8 O20 2.004(5) . ?
Ni8 O21 2.043(5) . ?
Ni8 O22 2.076(5) . ?
Ni8 O23 2.067(6) . ?
Ni8 O24 2.068(5) . ?
O13 C54 1.309(9) . ?
O14 C48 1.261(8) . ?
O15 C66 1.326(9) . ?
O16 C60 1.255(8) . ?
O17 C78 1.310(10) . ?
O18 C72 1.231(9) . ?
O19 C79 1.394(9) . ?
O20 C80 1.417(8) . ?
O21 C81 1.383(9) . ?
O22 C82 1.427(12) . ?
O23 C83 1.373(12) . ?
O24 C84 1.440(10) . ?
N7 C47 1.443(11) . ?
N7 C48 1.336(10) . ?
N8 Ni6 2.089(6) 2_666 ?
N8 C43 1.477(9) . ?
N9 C59 1.457(11) . ?
N9 C60 1.333(11) . ?
N10 Ni7 2.073(6) 2_666 ?
N10 C55 1.487(8) . ?
N11 C72 1.318(12) . ?
N11 C71A 1.498(16) . ?
N11 C71B 1.475(15) . ?
N12 Ni5 2.085(6) 2_666 ?
N12 C67 1.447(9) . ?
C43 C44 1.522(11) . ?
C44 C45 1.520(12) . ?
C45 C46 1.523(11) . ?
C46 C47 1.509(11) . ?
C48 C49 1.460(11) . ?
C49 C50 1.418(10) . ?
C49 C54 1.411(11) . ?
C50 C51 1.352(11) . ?
C51 C52 1.385(13) . ?
C52 C53 1.381(11) . ?
C53 C54 1.410(11) . ?
C55 C56 1.517(11) . ?
C56 C57 1.513(12) . ?
C57 C58 1.520(11) . ?
C58 C59 1.505(12) . ?
C60 C61 1.460(11) . ?
C61 C62 1.408(10) . ?
C61 C66 1.398(11) . ?
C62 C63 1.377(12) . ?
C63 C64 1.381(13) . ?
C64 C65 1.374(11) . ?
C65 C66 1.415(11) . ?
C67 C68 1.492(12) . ?
C68 C69A 1.496(18) . ?
C68 C69B 1.576(18) . ?
C72 C73 1.537(12) . ?
C73 C74 1.389(11) . ?
C73 C78 1.383(13) . ?
C74 C75 1.388(14) . ?
C75 C76 1.339(15) . ?
C76 C77 1.386(13) . ?
C77 C78 1.423(12) . ?
C69A C70A 1.510(18) . ?
C70A C71A 1.216(19) . ?
C69B C70B 1.542(19) . ?
C70B C71B 1.245(18) . ?
Cl1 O9S 1.431(12) . ?
Cl1 O9S 1.431(12) 2_765 ?
Cl1 O10S 1.437(12) 2_765 ?
Cl1 O10S 1.437(12) . ?
Cl1 O11S 1.426(15) . ?
Cl1 O11S 1.426(15) 2_765 ?
Cl1 O12S 1.417(15) 2_765 ?
Cl1 O12S 1.417(15) . ?
O9S O10S 1.71(2) 2_765 ?
O9S O11S 1.64(3) 2_765 ?
O10S O9S 1.71(2) 2_765 ?
O10S O11S 1.78(3) 2_765 ?
O11S O9S 1.64(3) 2_765 ?
O11S O10S 1.78(3) 2_765 ?
Cl2 O13S 1.403(14) . ?
Cl2 O13S 1.403(14) 2_666 ?
Cl2 O14S 1.408(15) 2_666 ?
Cl2 O14S 1.408(15) . ?
Cl2 O15S 1.423(16) 2_666 ?
Cl2 O15S 1.424(16) . ?
Cl2 O16S 1.437(13) . ?
Cl2 O16S 1.437(13) 2_666 ?
O13S O15S 1.45(3) 2_666 ?
O14S O15S 1.39(3) 2_666 ?
O15S O13S 1.45(3) 2_666 ?
O15S O14S 1.39(3) 2_666 ?
O1S C1S 1.373(10) . ?
O2S C2S 1.415(16) . ?
O4S C4S 1.390(15) . ?
O7S C7S 1.429(12) . ?
O8S C8S 1.388(15) . ?
Cl3 O1A 1.51(4) . ?
Cl3 O1C 1.452(18) . ?
Cl3 O2C 1.353(15) . ?
Cl3 O3C 1.326(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 O1H 169.49(18) . . ?
O1 Ni1 O2 89.21(18) . . ?
O1 Ni1 O7 89.85(18) . . ?
O1 Ni1 O9 90.85(18) . . ?
O1 Ni1 N4 100.3(2) . 2_565 ?
O1H Ni1 O2 98.44(18) . . ?
O1H Ni1 N4 87.0(2) . 2_565 ?
O2 Ni1 N4 89.8(2) . 2_565 ?
O7 Ni1 O1H 81.99(18) . . ?
O7 Ni1 O2 175.70(18) . . ?
O7 Ni1 O9 84.00(18) . . ?
O7 Ni1 N4 94.5(2) . 2_565 ?
O9 Ni1 O1H 81.75(17) . . ?
O9 Ni1 O2 91.81(18) . . ?
O9 Ni1 N4 168.8(2) . 2_565 ?
O1H Ni2 O8 81.47(17) . . ?
O1H Ni2 N6 87.2(2) . 2_565 ?
O3 Ni2 O1H 169.95(19) . . ?
O3 Ni2 O4 88.66(18) . . ?
O3 Ni2 O8 90.43(18) . . ?
O3 Ni2 O9 90.68(18) . . ?
O3 Ni2 N6 100.8(2) . 2_565 ?
O4 Ni2 O1H 97.66(18) . . ?
O4 Ni2 O8 93.13(18) . . ?
O4 Ni2 O9 176.42(18) . . ?
O4 Ni2 N6 88.6(2) . 2_565 ?
O8 Ni2 N6 168.6(2) . 2_565 ?
O9 Ni2 O1H 82.52(17) . . ?
O9 Ni2 O8 83.36(17) . . ?
O9 Ni2 N6 95.0(2) . 2_565 ?
O5 Ni3 O1H 168.62(18) . . ?
O5 Ni3 O6 88.02(19) . . ?
O5 Ni3 O7 90.02(18) . . ?
O5 Ni3 O8 89.94(19) . . ?
O5 Ni3 N2 101.2(2) . 2_565 ?
O6 Ni3 O1H 99.95(17) . . ?
O6 Ni3 O7 93.03(18) . . ?
O6 Ni3 N2 88.3(2) . 2_565 ?
O7 Ni3 O1H 81.51(17) . . ?
O7 Ni3 N2 168.8(2) . 2_565 ?
O8 Ni3 O1H 81.60(17) . . ?
O8 Ni3 O6 175.95(18) . . ?
O8 Ni3 O7 83.47(17) . . ?
O8 Ni3 N2 95.5(2) . 2_565 ?
N2 Ni3 O1H 87.27(19) 2_565 . ?
O7 Ni4 O9 84.88(18) . . ?
O7 Ni4 O10 88.47(18) . . ?
O7 Ni4 O11 170.59(19) . . ?
O7 Ni4 O12 89.71(19) . . ?
O8 Ni4 O7 84.41(17) . . ?
O8 Ni4 O9 84.61(18) . . ?
O8 Ni4 O10 90.12(18) . . ?
O8 Ni4 O11 87.45(18) . . ?
O8 Ni4 O12 170.32(18) . . ?
O9 Ni4 O10 171.88(18) . . ?
O9 Ni4 O11 89.67(19) . . ?
O9 Ni4 O12 87.23(18) . . ?
O11 Ni4 O10 96.27(19) . . ?
O11 Ni4 O12 97.70(19) . . ?
O12 Ni4 O10 97.42(19) . . ?
C12 O1 Ni1 128.6(4) . . ?
Ni1 O1H Ni3 97.41(19) . . ?
Ni2 O1H Ni1 97.27(18) . . ?
Ni2 O1H Ni3 97.82(18) . . ?
C6 O2 Ni1 124.3(4) . . ?
C24 O3 Ni2 128.2(4) . . ?
C18 O4 Ni2 125.8(4) . . ?
C36 O5 Ni3 128.7(4) . . ?
C30 O6 Ni3 125.6(4) . . ?
Ni1 O7 Ni3 98.30(19) . . ?
Ni4 O7 Ni1 95.35(19) . . ?
Ni4 O7 Ni3 95.14(19) . . ?
C37 O7 Ni1 119.4(4) . . ?
C37 O7 Ni3 119.4(4) . . ?
C37 O7 Ni4 123.4(4) . . ?
Ni3 O8 Ni2 98.25(18) . . ?
Ni4 O8 Ni2 95.44(18) . . ?
Ni4 O8 Ni3 96.12(18) . . ?
C38 O8 Ni2 119.0(4) . . ?
C38 O8 Ni3 118.8(4) . . ?
C38 O8 Ni4 123.5(4) . . ?
Ni2 O9 Ni1 97.56(18) . . ?
Ni4 O9 Ni1 94.98(19) . . ?
Ni4 O9 Ni2 95.86(18) . . ?
C39 O9 Ni1 121.3(4) . . ?
C39 O9 Ni2 118.4(4) . . ?
C39 O9 Ni4 122.8(4) . . ?
C40 O10 Ni4 122.4(4) . . ?
C41 O11 Ni4 124.2(5) . . ?
C42 O12 Ni4 124.8(5) . . ?
C6 N1 C5 123.2(6) . . ?
C1 N2 Ni3 121.9(4) . 2_565 ?
C18 N3 C17 120.8(6) . . ?
C13 N4 Ni1 120.1(4) . 2_565 ?
C30 N5 C29 120.8(6) . . ?
C25 N6 Ni2 123.0(4) . 2_565 ?
N2 C1 C2 113.5(5) . . ?
C3 C2 C1 112.0(6) . . ?
C4 C3 C2 113.4(6) . . ?
C5 C4 C3 111.3(6) . . ?
N1 C5 C4 111.7(6) . . ?
O2 C6 N1 117.0(6) . . ?
O2 C6 C7 124.6(6) . . ?
N1 C6 C7 118.4(6) . . ?
C8 C7 C6 120.3(6) . . ?
C8 C7 C12 117.8(6) . . ?
C12 C7 C6 121.8(6) . . ?
C9 C8 C7 123.1(7) . . ?
C8 C9 C10 118.7(6) . . ?
C11 C10 C9 120.6(6) . . ?
C10 C11 C12 122.4(6) . . ?
O1 C12 C7 124.7(6) . . ?
O1 C12 C11 117.9(6) . . ?
C11 C12 C7 117.4(6) . . ?
N4 C13 C14 113.9(6) . . ?
C15 C14 C13 112.2(6) . . ?
C14 C15 C16 114.0(6) . . ?
C17 C16 C15 111.5(6) . . ?
N3 C17 C16 112.4(6) . . ?
O4 C18 N3 118.0(6) . . ?
O4 C18 C19 122.5(6) . . ?
N3 C18 C19 119.5(6) . . ?
C20 C19 C18 119.1(6) . . ?
C20 C19 C24 119.3(6) . . ?
C24 C19 C18 121.6(6) . . ?
C21 C20 C19 122.5(7) . . ?
C20 C21 C22 118.6(7) . . ?
C23 C22 C21 120.6(7) . . ?
C22 C23 C24 122.7(7) . . ?
O3 C24 C19 125.7(6) . . ?
O3 C24 C23 118.0(6) . . ?
C23 C24 C19 116.3(6) . . ?
N6 C25 C26 114.1(6) . . ?
C27 C26 C25 111.8(5) . . ?
C28 C27 C26 114.2(6) . . ?
C27 C28 C29 110.7(6) . . ?
N5 C29 C28 111.9(6) . . ?
O6 C30 N5 118.6(6) . . ?
O6 C30 C31 124.0(6) . . ?
N5 C30 C31 117.4(6) . . ?
C32 C31 C30 119.3(6) . . ?
C32 C31 C36 119.8(6) . . ?
C36 C31 C30 120.9(6) . . ?
C33 C32 C31 122.8(6) . . ?
C32 C33 C34 118.1(6) . . ?
C35 C34 C33 121.0(6) . . ?
C34 C35 C36 122.5(7) . . ?
O5 C36 C31 125.9(6) . . ?
O5 C36 C35 118.3(6) . . ?
C31 C36 C35 115.8(6) . . ?
O2H Ni5 O20 81.8(2) . . ?
O2H Ni5 N12 85.2(2) . 2_666 ?
O13 Ni5 O2H 169.7(2) . . ?
O13 Ni5 O14 88.2(2) . . ?
O13 Ni5 O19 90.3(2) . . ?
O13 Ni5 O20 90.7(2) . . ?
O13 Ni5 N12 102.3(2) . 2_666 ?
O14 Ni5 O2H 99.25(19) . . ?
O14 Ni5 O20 93.7(2) . . ?
O14 Ni5 N12 88.3(2) . 2_666 ?
O19 Ni5 O2H 81.80(19) . . ?
O19 Ni5 O14 176.1(2) . . ?
O19 Ni5 O20 82.63(19) . . ?
O19 Ni5 N12 95.5(2) . 2_666 ?
O20 Ni5 N12 167.0(2) . 2_666 ?
O2H Ni6 N8 87.6(2) . 2_666 ?
O15 Ni6 O2H 170.0(2) . . ?
O15 Ni6 O16 90.5(2) . . ?
O15 Ni6 O19 90.6(2) . . ?
O15 Ni6 O21 90.8(2) . . ?
O15 Ni6 N8 99.9(2) . 2_666 ?
O16 Ni6 O2H 96.2(2) . . ?
O16 Ni6 N8 89.0(2) . 2_666 ?
O19 Ni6 O2H 81.75(18) . . ?
O19 Ni6 O16 92.6(2) . . ?
O19 Ni6 N8 169.3(2) . 2_666 ?
O21 Ni6 O2H 82.0(2) . . ?
O21 Ni6 O16 176.12(19) . . ?
O21 Ni6 O19 83.7(2) . . ?
O21 Ni6 N8 94.3(2) . 2_666 ?
O2H Ni7 O18 97.4(2) . . ?
O2H Ni7 O21 81.8(2) . . ?
O2H Ni7 N10 86.9(2) . 2_666 ?
O17 Ni7 O2H 169.0(2) . . ?
O17 Ni7 O18 89.3(2) . . ?
O17 Ni7 O20 90.6(2) . . ?
O17 Ni7 O21 89.0(2) . . ?
O17 Ni7 N10 102.1(2) . 2_666 ?
O18 Ni7 N10 87.6(2) . 2_666 ?
O20 Ni7 O2H 82.46(19) . . ?
O20 Ni7 O18 178.3(2) . . ?
O20 Ni7 O21 83.3(2) . . ?
O20 Ni7 N10 94.1(2) . 2_666 ?
O21 Ni7 O18 95.0(2) . . ?
O21 Ni7 N10 168.7(2) . 2_666 ?
O19 Ni8 O21 84.4(2) . . ?
O19 Ni8 O22 90.7(2) . . ?
O19 Ni8 O23 170.2(2) . . ?
O19 Ni8 O24 87.4(2) . . ?
O20 Ni8 O19 84.6(2) . . ?
O20 Ni8 O21 85.0(2) . . ?
O20 Ni8 O22 169.7(2) . . ?
O20 Ni8 O23 86.2(2) . . ?
O20 Ni8 O24 90.4(2) . . ?
O21 Ni8 O22 85.4(2) . . ?
O21 Ni8 O23 91.3(2) . . ?
O21 Ni8 O24 170.9(2) . . ?
O23 Ni8 O22 97.8(2) . . ?
O23 Ni8 O24 96.2(2) . . ?
O24 Ni8 O22 98.5(2) . . ?
Ni6 O2H Ni5 97.3(2) . . ?
Ni7 O2H Ni5 97.3(2) . . ?
Ni7 O2H Ni6 97.5(2) . . ?
C54 O13 Ni5 128.8(5) . . ?
C48 O14 Ni5 124.6(5) . . ?
C66 O15 Ni6 127.0(5) . . ?
C60 O16 Ni6 120.7(5) . . ?
C78 O17 Ni7 125.2(6) . . ?
C72 O18 Ni7 125.7(5) . . ?
Ni5 O19 Ni6 98.3(2) . . ?
Ni8 O19 Ni5 95.91(18) . . ?
Ni8 O19 Ni6 95.6(2) . . ?
C79 O19 Ni5 118.5(4) . . ?
C79 O19 Ni6 120.3(4) . . ?
C79 O19 Ni8 122.5(5) . . ?
Ni7 O20 Ni5 97.4(2) . . ?
Ni8 O20 Ni5 96.1(2) . . ?
Ni8 O20 Ni7 96.2(2) . . ?
C80 O20 Ni5 117.7(4) . . ?
C80 O20 Ni7 117.8(4) . . ?
C80 O20 Ni8 125.8(5) . . ?
Ni6 O21 Ni7 97.9(2) . . ?
Ni8 O21 Ni6 95.5(2) . . ?
Ni8 O21 Ni7 94.8(2) . . ?
C81 O21 Ni6 118.6(5) . . ?
C81 O21 Ni7 119.9(5) . . ?
C81 O21 Ni8 124.0(5) . . ?
C82 O22 Ni8 124.8(6) . . ?
C83 O23 Ni8 125.8(6) . . ?
C84 O24 Ni8 124.9(5) . . ?
C48 N7 C47 121.9(6) . . ?
C43 N8 Ni6 122.9(5) . 2_666 ?
C60 N9 C59 122.0(6) . . ?
C55 N10 Ni7 122.6(5) . 2_666 ?
C72 N11 C71A 123.0(9) . . ?
C72 N11 C71B 118.4(10) . . ?
C67 N12 Ni5 124.5(5) . 2_666 ?
N8 C43 C44 113.8(7) . . ?
C45 C44 C43 112.6(7) . . ?
C44 C45 C46 113.8(6) . . ?
C47 C46 C45 110.8(6) . . ?
N7 C47 C46 112.6(6) . . ?
O14 C48 N7 116.8(7) . . ?
O14 C48 C49 122.9(7) . . ?
N7 C48 C49 120.3(6) . . ?
C50 C49 C48 118.9(7) . . ?
C54 C49 C48 123.1(6) . . ?
C54 C49 C50 117.9(7) . . ?
C51 C50 C49 122.8(8) . . ?
C50 C51 C52 119.6(7) . . ?
C53 C52 C51 119.9(8) . . ?
C52 C53 C54 121.6(8) . . ?
O13 C54 C49 124.3(7) . . ?
O13 C54 C53 117.5(7) . . ?
C53 C54 C49 118.2(7) . . ?
N10 C55 C56 112.6(6) . . ?
C57 C56 C55 112.8(6) . . ?
C56 C57 C58 115.2(7) . . ?
C59 C58 C57 110.0(7) . . ?
N9 C59 C58 112.8(7) . . ?
O16 C60 N9 116.6(7) . . ?
O16 C60 C61 125.3(7) . . ?
N9 C60 C61 118.1(6) . . ?
C62 C61 C60 118.3(7) . . ?
C66 C61 C60 121.8(6) . . ?
C66 C61 C62 120.0(8) . . ?
C63 C62 C61 120.4(8) . . ?
C62 C63 C64 120.3(8) . . ?
C65 C64 C63 119.9(8) . . ?
C64 C65 C66 121.5(8) . . ?
O15 C66 C61 124.9(7) . . ?
O15 C66 C65 117.4(7) . . ?
C61 C66 C65 117.8(7) . . ?
N12 C67 C68 114.8(7) . . ?
C67 C68 C69A 117.9(9) . . ?
C67 C68 C69B 106.8(8) . . ?
O18 C72 N11 122.6(9) . . ?
O18 C72 C73 120.1(8) . . ?
N11 C72 C73 117.4(7) . . ?
C74 C73 C72 116.9(8) . . ?
C78 C73 C72 121.7(7) . . ?
C78 C73 C74 121.4(8) . . ?
C75 C74 C73 120.8(9) . . ?
C76 C75 C74 118.4(8) . . ?
C75 C76 C77 122.7(9) . . ?
C76 C77 C78 119.8(9) . . ?
O17 C78 C73 128.0(8) . . ?
O17 C78 C77 115.3(9) . . ?
C73 C78 C77 116.8(8) . . ?
C68 C69A C70A 108.7(13) . . ?
C71A C70A C69A 106.8(14) . . ?
C70A C71A N11 111.5(13) . . ?
C70B C69B C68 118.2(14) . . ?
C71B C70B C69B 130.7(16) . . ?
C70B C71B N11 132.4(15) . . ?
O9S Cl1 O9S 180.0 2_765 . ?
O9S Cl1 O10S 73.1(8) . 2_765 ?
O9S Cl1 O10S 106.9(9) . . ?
O9S Cl1 O10S 73.1(8) 2_765 . ?
O9S Cl1 O10S 106.9(9) 2_765 2_765 ?
O10S Cl1 O10S 180.0 2_765 . ?
O11S Cl1 O9S 70.1(11) . 2_765 ?
O11S Cl1 O9S 109.9(11) 2_765 2_765 ?
O11S Cl1 O9S 70.1(11) 2_765 . ?
O11S Cl1 O9S 109.9(11) . . ?
O11S Cl1 O10S 77.1(12) 2_765 . ?
O11S Cl1 O10S 77.1(12) . 2_765 ?
O11S Cl1 O10S 102.9(12) . . ?
O11S Cl1 O10S 102.9(12) 2_765 2_765 ?
O11S Cl1 O11S 180.0(12) 2_765 . ?
O12S Cl1 O12S 180.0 2_765 . ?
Cl1 O9S O10S 53.6(6) . 2_765 ?
Cl1 O9S O11S 54.8(7) . 2_765 ?
O11S O9S O10S 83.9(11) 2_765 2_765 ?
Cl1 O10S O9S 53.2(6) . 2_765 ?
Cl1 O10S O11S 51.2(7) . 2_765 ?
O9S O10S O11S 84.0(10) 2_765 2_765 ?
Cl1 O11S O9S 55.1(8) . 2_765 ?
Cl1 O11S O10S 51.8(7) . 2_765 ?
O9S O11S O10S 84.4(11) 2_765 2_765 ?
O13S Cl2 O13S 180.0 . 2_666 ?
O13S Cl2 O14S 81.5(13) . 2_666 ?
O13S Cl2 O14S 81.5(13) 2_666 . ?
O13S Cl2 O14S 98.5(13) . . ?
O13S Cl2 O14S 98.5(13) 2_666 2_666 ?
O13S Cl2 O15S 61.9(14) . 2_666 ?
O13S Cl2 O15S 118.1(14) . . ?
O13S Cl2 O15S 61.9(14) 2_666 . ?
O13S Cl2 O15S 118.1(14) 2_666 2_666 ?
O14S Cl2 O14S 180.0 . 2_666 ?
O14S Cl2 O15S 59.0(14) . 2_666 ?
O14S Cl2 O15S 121.0(14) 2_666 2_666 ?
O14S Cl2 O15S 121.0(14) . . ?
O14S Cl2 O15S 59.0(14) 2_666 . ?
O15S Cl2 O15S 180.0 2_666 . ?
O16S Cl2 O16S 180.0(10) . 2_666 ?
Cl2 O13S O15S 59.7(9) . 2_666 ?
O15S O14S Cl2 61.1(10) 2_666 . ?
Cl2 O15S O13S 58.4(9) . 2_666 ?
O14S O15S Cl2 59.9(10) 2_666 . ?
O14S O15S O13S 96.7(18) 2_666 2_666 ?
O1C Cl3 O1A 103.8(16) . . ?
O2C Cl3 O1A 101.7(15) . . ?
O2C Cl3 O1C 114.7(10) . . ?
O3C Cl3 O1A 106.8(15) . . ?
O3C Cl3 O1C 104.3(10) . . ?
O3C Cl3 O2C 123.5(10) . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.464 0.880 0.838 229 58 ' '
2 0.536 0.120 0.162 229 58 ' '
#  SQUEEZE RESULTS (Version = 150216)
#  Solvent Accessible Volume =       457
#  Electrons Found in S.A.V. =       117

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT097_K1_sq               
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       3.20 eA-3  
RESPONSE: The alert arises from the residual density near the disordered
perchlorate anion.
;
_vrf_PLAT415_K1_sq               
;
PROBLEM: Short Inter D-H..H-X       H2S      ..H74              2.02 Ang.  
RESPONSE: The alert arises from the H...H contact involving a methanol molecule
whose H atom was added in the calculated position.
;
_vrf_PLAT420_K1_sq               
;
PROBLEM: D-H Without Acceptor       O4S      --H4S            Please Check 
RESPONSE: Some disordered methanol molecules in the crystal lattice have been
removed with SQUEEZE function of PLATON leading to the alert.
;
_vrf_PLAT930_K1_sq               
;
PROBLEM: Check Twin Law ( 0 0  1  )[ 0 0  1  ] Estimated BASF       0.11   
RESPONSE: No suitable Twin law has been found.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_170618_NiC3@150K
_database_code_depnum_ccdc_archive 'CCDC 1828041'
_audit_update_record             
;
2018-06-25 deposited with the CCDC.
2018-06-28 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C79 H147 Cl3 N12 Ni8 O31'
_chemical_formula_moiety         'C79 H147 Cl3 N12 Ni8 O31'
_chemical_formula_weight         2337.05
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   14.1511(10)
_cell_length_b                   14.1612(13)
_cell_length_c                   16.7040(12)
_cell_angle_alpha                65.340(8)
_cell_angle_beta                 66.649(7)
_cell_angle_gamma                61.292(8)
_cell_volume                     2586.3(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    15290
_cell_measurement_theta_min      1.94
_cell_measurement_theta_max      29.66
_cell_measurement_temperature    150
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1228.00
_exptl_absorpt_coefficient_mu    1.579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45i (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_T_max  1.000

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      150
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB mini II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            46039
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.872
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             10468
_reflns_number_gt                7368
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1405
_refine_ls_wR_factor_gt          0.1192
_refine_ls_number_restraints     36
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         10468
_refine_ls_number_parameters     653
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0759P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.11
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ni Ni 0.3393 1.1124
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.28724(4) 0.54534(4) 0.75214(4) 0.01998(14) Uani 1 1 d . . . . .
Ni2 Ni 0.40834(4) 0.28531(4) 0.75507(4) 0.02061(14) Uani 1 1 d . . . . .
Ni3 Ni 0.36356(4) 0.36000(4) 0.91738(4) 0.02168(14) Uani 1 1 d . . . . .
Ni4 Ni 0.54800(4) 0.41198(4) 0.75464(4) 0.02125(14) Uani 1 1 d . . . . .
Cl1 Cl 0.4495(2) 0.4474(2) 0.6436(3) 0.0333(6) Uani 0.5 1 d . . P A 1
Cl2 Cl 0.85936(9) 0.85212(9) 0.45056(8) 0.0297(3) Uani 1 1 d . . . . .
O1 O 0.1613(2) 0.6189(2) 0.84362(19) 0.0263(7) Uani 1 1 d . . . . .
O2 O 0.3048(2) 0.6954(2) 0.68332(18) 0.0233(6) Uani 1 1 d . . . . .
O3 O 0.3694(2) 0.1557(2) 0.84608(19) 0.0275(7) Uani 1 1 d . . . . .
O4 O 0.3097(2) 0.3077(2) 0.68267(19) 0.0245(7) Uani 1 1 d . . . . .
O5 O 0.6222(2) 0.3858(2) 0.84590(19) 0.0274(7) Uani 1 1 d . . . . .
O6 O 0.6957(2) 0.3150(2) 0.69016(19) 0.0234(6) Uani 1 1 d . . . . .
O7 O 0.2790(2) 0.3920(2) 0.82890(18) 0.0203(6) Uani 1 1 d . . . . .
O8 O 0.3972(2) 0.4985(2) 0.82631(19) 0.0229(6) Uani 1 1 d . . . . .
O9 O 0.4979(2) 0.2782(2) 0.82997(19) 0.0230(6) Uani 1 1 d . . . . .
O10 O 0.4715(2) 0.3245(3) 0.9895(2) 0.0307(7) Uani 1 1 d D . . . .
H10 H 0.522(3) 0.342(4) 0.953(3) 0.037 Uiso 1 1 d D U . . .
O11 O 0.3261(3) 0.2182(2) 0.9912(2) 0.0275(7) Uani 1 1 d D . . . .
H11 H 0.334(4) 0.186(2) 0.9596(13) 0.033 Uiso 1 1 d D U . . .
O12 O 0.2290(2) 0.4648(3) 0.9889(2) 0.0289(7) Uani 1 1 d D . . . .
H12A H 0.1939(18) 0.514(2) 0.9555(12) 0.035 Uiso 1 1 d D U . . .
O13 O 0.6003(4) 0.9211(4) 0.7271(3) 0.0860(15) Uani 1 1 d . . . . .
H13S H 0.6668 0.8862 0.7095 0.103 Uiso 1 1 calc R U . . .
O14 O 0.9561(3) 0.5910(4) 0.7178(3) 0.0678(12) Uani 1 1 d . . . . .
H14S H 0.9072 0.6534 0.7068 0.081 Uiso 1 1 calc R U . . .
O15 O 0.8253(3) 0.8164(4) 0.6531(3) 0.0743(13) Uani 1 1 d . . . . .
H15S H 0.8348 0.8291 0.5984 0.089 Uiso 1 1 calc R U . . .
O16 O 0.4372(6) 0.4349(6) 0.6901(5) 0.029(2) Uani 0.5 1 d . U P A 2
N1 N 0.2575(3) 0.8812(3) 0.6263(2) 0.0276(9) Uani 1 1 d . . . . .
H1 H 0.2114 0.9474 0.6304 0.033 Uiso 1 1 calc R U . . .
N2 N 0.4485(3) 0.8147(3) 0.3227(2) 0.0306(9) Uani 1 1 d . . . . .
H2A H 0.4285 0.8849 0.2871 0.037 Uiso 1 1 calc R U . . .
H2B H 0.3940 0.7918 0.3363 0.037 Uiso 1 1 calc R U . . .
N3 N 0.2513(3) 0.2535(3) 0.6101(3) 0.0398(10) Uani 1 1 d . . . . .
H3A H 0.2301 0.2058 0.6102 0.048 Uiso 1 1 calc R U . . .
N4 N 0.4229(3) 0.4430(3) 0.3387(3) 0.0406(11) Uani 1 1 d . . . . .
H4A H 0.4852 0.3854 0.3262 0.049 Uiso 0.710(12) 1 calc R U P B 1
H4B H 0.4181 0.4446 0.3929 0.049 Uiso 0.710(12) 1 calc R U P B 1
H4C H 0.4396 0.3996 0.3051 0.049 Uiso 0.290(12) 1 calc R U P B 2
H4D H 0.4749 0.4081 0.3697 0.049 Uiso 0.290(12) 1 calc R U P B 2
N5 N 0.8776(3) 0.2349(3) 0.6381(2) 0.0288(9) Uani 1 1 d . . . . .
H5A H 0.9439 0.2089 0.6442 0.035 Uiso 1 1 calc R U . . .
N6 N 0.8063(3) 0.4318(3) 0.3297(2) 0.0261(8) Uani 1 1 d . . . . .
H6A H 0.8753 0.4236 0.2962 0.031 Uiso 1 1 calc R U . . .
H6B H 0.7780 0.4941 0.3463 0.031 Uiso 1 1 calc R U . . .
C1 C 0.0985(3) 0.7261(4) 0.8309(3) 0.0233(9) Uani 1 1 d . . . . .
C2 C -0.0009(3) 0.7562(4) 0.8970(3) 0.0275(10) Uani 1 1 d . . . . .
H2 H -0.0176 0.7005 0.9481 0.033 Uiso 1 1 calc R U . . .
C3 C -0.0740(4) 0.8650(4) 0.8888(4) 0.0405(13) Uani 1 1 d . . . . .
H3 H -0.1384 0.8822 0.9346 0.049 Uiso 1 1 calc R U . . .
C4 C -0.0531(4) 0.9489(4) 0.8136(4) 0.0442(14) Uani 1 1 d . . . . .
H4 H -0.1046 1.0223 0.8067 0.053 Uiso 1 1 calc R U . . .
C5 C 0.0441(3) 0.9235(4) 0.7487(3) 0.0360(12) Uani 1 1 d . . . . .
H5 H 0.0582 0.9812 0.6982 0.043 Uiso 1 1 calc R U . . .
C6 C 0.1244(3) 0.8128(3) 0.7554(3) 0.0237(9) Uani 1 1 d . . . . .
C7 C 0.2332(3) 0.7919(3) 0.6874(3) 0.0213(9) Uani 1 1 d . . . . .
C8 C 0.3582(4) 0.8694(4) 0.5542(3) 0.0310(11) Uani 1 1 d . . . . .
H8A H 0.4172 0.8002 0.5753 0.037 Uiso 1 1 calc R U . . .
H8B H 0.3802 0.9311 0.5394 0.037 Uiso 1 1 calc R U . . .
C9 C 0.3442(4) 0.8682(4) 0.4689(3) 0.0340(11) Uani 1 1 d . . . . .
H9A H 0.2987 0.8257 0.4862 0.041 Uiso 1 1 calc R U . . .
H9B H 0.3056 0.9445 0.4361 0.041 Uiso 1 1 calc R U . . .
C10 C 0.4544(3) 0.8173(4) 0.4070(3) 0.0301(10) Uani 1 1 d . . . . .
H10A H 0.4999 0.8591 0.3917 0.036 Uiso 1 1 calc R U . . .
H10B H 0.4919 0.7410 0.4404 0.036 Uiso 1 1 calc R U . . .
C11 C 0.3202(3) 0.1034(3) 0.8367(3) 0.0261(10) Uani 1 1 d . . . . .
C12 C 0.3079(4) 0.0086(4) 0.9081(3) 0.0338(11) Uani 1 1 d . . . . .
H12 H 0.3340 -0.0123 0.9584 0.041 Uiso 1 1 calc R U . . .
C13 C 0.2597(4) -0.0540(4) 0.9072(3) 0.0422(13) Uani 1 1 d . . . . .
H13 H 0.2530 -0.1157 0.9563 0.051 Uiso 1 1 calc R U . . .
C14 C 0.2210(4) -0.0257(4) 0.8332(4) 0.0461(14) Uani 1 1 d . . . . .
H14 H 0.1880 -0.0680 0.8319 0.055 Uiso 1 1 calc R U . . .
C15 C 0.2318(4) 0.0659(4) 0.7615(3) 0.0363(12) Uani 1 1 d . . . . .
H15 H 0.2068 0.0834 0.7114 0.044 Uiso 1 1 calc R U . . .
C16 C 0.2789(3) 0.1342(4) 0.7604(3) 0.0264(10) Uani 1 1 d . . . . .
C17 C 0.2806(3) 0.2361(4) 0.6833(3) 0.0254(10) Uani 1 1 d . . . . .
C18 C 0.2533(5) 0.3494(4) 0.5299(4) 0.0489(15) Uani 1 1 d . . . . .
H18A H 0.2903 0.3883 0.5352 0.059 Uiso 0.710(12) 1 calc R U P B 1
H18B H 0.1775 0.4011 0.5280 0.059 Uiso 0.710(12) 1 calc R U P B 1
H18C H 0.1832 0.3820 0.5135 0.059 Uiso 0.290(12) 1 calc R U P B 2
H18D H 0.2567 0.4052 0.5468 0.059 Uiso 0.290(12) 1 calc R U P B 2
C19 C 0.3148(6) 0.3158(6) 0.4372(5) 0.0276(17) Uani 0.710(12) 1 d . . P B 1
H19A H 0.3861 0.2552 0.4432 0.033 Uiso 0.710(12) 1 calc R U P B 1
H19B H 0.2711 0.2872 0.4277 0.033 Uiso 0.710(12) 1 calc R U P B 1
C20 C 0.3345(5) 0.4120(5) 0.3520(4) 0.0292(19) Uani 0.710(12) 1 d . . P B 1
H20A H 0.3480 0.3910 0.2989 0.035 Uiso 0.710(12) 1 calc R U P B 1
H20B H 0.2663 0.4780 0.3541 0.035 Uiso 0.710(12) 1 calc R U P B 1
C19A C 0.3259(15) 0.3333(15) 0.4641(13) 0.027(4) Uani 0.290(12) 1 d . U P B 2
H19C H 0.3128 0.2935 0.4368 0.033 Uiso 0.290(12) 1 calc R U P B 2
H19D H 0.3959 0.2862 0.4814 0.033 Uiso 0.290(12) 1 calc R U P B 2
C20A C 0.3336(12) 0.4371(13) 0.3979(12) 0.037(5) Uani 0.290(12) 1 d . U P B 2
H20C H 0.2777 0.4671 0.3648 0.045 Uiso 0.290(12) 1 calc R U P B 2
H20D H 0.3106 0.4889 0.4321 0.045 Uiso 0.290(12) 1 calc R U P B 2
C21 C 0.7277(3) 0.3356(4) 0.8454(3) 0.0255(10) Uani 1 1 d . . . . .
C22 C 0.7588(4) 0.3327(4) 0.9171(3) 0.0300(10) Uani 1 1 d . . . . .
H22 H 0.7036 0.3673 0.9609 0.036 Uiso 1 1 calc R U . . .
C23 C 0.8654(4) 0.2820(4) 0.9256(3) 0.0366(12) Uani 1 1 d . . . . .
H23 H 0.8814 0.2820 0.9745 0.044 Uiso 1 1 calc R U . . .
C24 C 0.9496(4) 0.2306(5) 0.8613(4) 0.0465(14) Uani 1 1 d . . . . .
H24 H 1.0226 0.1956 0.8667 0.056 Uiso 1 1 calc R U . . .
C25 C 0.9246(4) 0.2318(4) 0.7904(3) 0.0361(12) Uani 1 1 d . . . . .
H25 H 0.9819 0.1972 0.7473 0.043 Uiso 1 1 calc R U . . .
C26 C 0.8139(3) 0.2840(4) 0.7792(3) 0.0249(10) Uani 1 1 d . . . . .
C27 C 0.7916(3) 0.2800(3) 0.7014(3) 0.0237(9) Uani 1 1 d . . . . .
C28 C 0.8628(4) 0.2283(4) 0.5605(3) 0.0273(10) Uani 1 1 d . . . . .
H28A H 0.7954 0.2145 0.5782 0.033 Uiso 1 1 calc R U . . .
H28B H 0.9247 0.1654 0.5404 0.033 Uiso 1 1 calc R U . . .
C29 C 0.8550(4) 0.3345(4) 0.4821(3) 0.0325(11) Uani 1 1 d . . . . .
H29A H 0.8057 0.3994 0.5048 0.039 Uiso 1 1 calc R U . . .
H29B H 0.9279 0.3388 0.4542 0.039 Uiso 1 1 calc R U . . .
C30 C 0.8120(4) 0.3365(4) 0.4119(3) 0.0310(11) Uani 1 1 d . . . . .
H30A H 0.8590 0.2681 0.3935 0.037 Uiso 1 1 calc R U . . .
H30B H 0.7380 0.3350 0.4405 0.037 Uiso 1 1 calc R U . . .
C31 C 0.1722(3) 0.3846(4) 0.8622(3) 0.0277(10) Uani 1 1 d . . . . .
H31A H 0.1177 0.4490 0.8829 0.033 Uiso 1 1 calc R U . . .
H31B H 0.1742 0.3177 0.9118 0.033 Uiso 1 1 calc R U . . .
H31C H 0.1529 0.3820 0.8144 0.033 Uiso 1 1 calc R U . . .
C32 C 0.3928(4) 0.5807(4) 0.8572(3) 0.0302(10) Uani 1 1 d . . . . .
H32A H 0.4204 0.6336 0.8064 0.036 Uiso 1 1 calc R U . . .
H32B H 0.4378 0.5446 0.9000 0.036 Uiso 1 1 calc R U . . .
H32C H 0.3173 0.6192 0.8860 0.036 Uiso 1 1 calc R U . . .
C33 C 0.5780(4) 0.1709(3) 0.8648(3) 0.0302(10) Uani 1 1 d . . . . .
H33A H 0.6031 0.1759 0.9080 0.036 Uiso 1 1 calc R U . . .
H33B H 0.6401 0.1488 0.8157 0.036 Uiso 1 1 calc R U . . .
H33C H 0.5443 0.1161 0.8941 0.036 Uiso 1 1 calc R U . . .
C34 C 0.4487(5) 0.3431(5) 1.0725(3) 0.0492(14) Uani 1 1 d . . . . .
H34A H 0.3986 0.3080 1.1180 0.059 Uiso 1 1 calc R U . . .
H34B H 0.4151 0.4223 1.0658 0.059 Uiso 1 1 calc R U . . .
H34C H 0.5166 0.3117 1.0907 0.059 Uiso 1 1 calc R U . . .
C35 C 0.3602(4) 0.1362(4) 1.0709(3) 0.0429(13) Uani 1 1 d . . . . .
H35A H 0.3380 0.1724 1.1164 0.052 Uiso 1 1 calc R U . . .
H35B H 0.4396 0.0984 1.0564 0.052 Uiso 1 1 calc R U . . .
H35C H 0.3260 0.0827 1.0935 0.052 Uiso 1 1 calc R U . . .
C36 C 0.1496(4) 0.4386(4) 1.0689(3) 0.0458(14) Uani 1 1 d . . . . .
H36A H 0.1869 0.3782 1.1140 0.055 Uiso 1 1 calc R U . . .
H36B H 0.1041 0.4163 1.0560 0.055 Uiso 1 1 calc R U . . .
H36C H 0.1038 0.5033 1.0911 0.055 Uiso 1 1 calc R U . . .
C37 C 0.5349(6) 0.8877(6) 0.6999(5) 0.078(2) Uani 1 1 d . . . . .
H37A H 0.5643 0.8074 0.7132 0.094 Uiso 1 1 calc R U . . .
H37B H 0.5395 0.9209 0.6360 0.094 Uiso 1 1 calc R U . . .
H37C H 0.4585 0.9130 0.7332 0.094 Uiso 1 1 calc R U . . .
C38 C 0.9355(8) 0.5150(7) 0.6993(6) 0.113(3) Uani 1 1 d . . . . .
H38A H 0.9890 0.4406 0.7172 0.136 Uiso 1 1 calc R U . . .
H38B H 0.9415 0.5360 0.6354 0.136 Uiso 1 1 calc R U . . .
H38C H 0.8620 0.5165 0.7327 0.136 Uiso 1 1 calc R U . . .
C39 C 0.8766(6) 0.8740(7) 0.6671(5) 0.090(3) Uani 1 1 d . . . . .
H39A H 0.9177 0.8240 0.7125 0.108 Uiso 1 1 calc R U . . .
H39B H 0.8200 0.9384 0.6868 0.108 Uiso 1 1 calc R U . . .
H39C H 0.9261 0.8976 0.6111 0.108 Uiso 1 1 calc R U . . .
C40 C 0.4692(8) 0.4686(8) 0.5834(7) 0.028(2) Uani 0.5 1 d . U P A 2
H40A H 0.4612 0.5458 0.5598 0.033 Uiso 0.5 1 calc R U P A 2
H40B H 0.4211 0.4583 0.5629 0.033 Uiso 0.5 1 calc R U P A 2
H40C H 0.5449 0.4222 0.5622 0.033 Uiso 0.5 1 calc R U P A 2


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.4'

#==============================================================================
# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 1.996(3) . ?
Ni1 O2 2.034(3) . ?
Ni1 O7 2.043(3) . ?
Ni1 O8 2.061(3) . ?
Ni1 N6 2.092(4) 2_666 ?
Ni1 O16 2.108(7) . ?
Ni1 Cl1 2.495(3) . ?
Ni2 O3 1.991(3) . ?
Ni2 O4 2.026(3) . ?
Ni2 O9 2.052(3) . ?
Ni2 O7 2.065(3) . ?
Ni2 O16 2.096(8) . ?
Ni2 N2 2.118(3) 2_666 ?
Ni2 Cl1 2.436(3) . ?
Ni3 O7 2.036(3) . ?
Ni3 O9 2.045(3) . ?
Ni3 O12 2.054(3) . ?
Ni3 O8 2.055(3) . ?
Ni3 O10 2.062(3) . ?
Ni3 O11 2.067(3) . ?
Ni4 O5 1.997(3) . ?
Ni4 O6 2.026(3) . ?
Ni4 O8 2.044(3) . ?
Ni4 O9 2.066(3) . ?
Ni4 O16 2.071(7) . ?
Ni4 N4 2.109(4) 2_666 ?
Ni4 Cl1 2.497(3) . ?
O1 C1 1.312(5) . ?
O2 C7 1.262(5) . ?
O3 C11 1.317(5) . ?
O4 C17 1.259(5) . ?
O5 C21 1.308(5) . ?
O6 C27 1.265(5) . ?
O7 C31 1.429(4) . ?
O8 C32 1.425(4) . ?
O9 C33 1.437(5) . ?
O10 C34 1.403(5) . ?
O10 H10 0.802(19) . ?
O11 C35 1.425(5) . ?
O11 H11 0.774(19) . ?
O12 C36 1.408(5) . ?
O12 H12A 0.777(19) . ?
O13 C37 1.491(8) . ?
O13 H13S 0.8200 . ?
O14 C38 1.410(7) . ?
O14 H14S 0.8200 . ?
O15 C39 1.453(7) . ?
O15 H15S 0.8200 . ?
O16 C40 1.570(10) . ?
N1 C7 1.350(5) . ?
N1 C8 1.445(5) . ?
N1 H1 0.8600 . ?
N2 C10 1.460(5) . ?
N2 Ni2 2.118(3) 2_666 ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N3 C17 1.335(5) . ?
N3 C18 1.459(6) . ?
N3 H3A 0.8600 . ?
N4 C20A 1.274(15) . ?
N4 C20 1.426(7) . ?
N4 Ni4 2.109(4) 2_666 ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N4 H4C 0.8900 . ?
N4 H4D 0.8900 . ?
N5 C27 1.344(5) . ?
N5 C28 1.438(5) . ?
N5 H5A 0.8600 . ?
N6 C30 1.466(5) . ?
N6 Ni1 2.092(4) 2_666 ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
C1 C2 1.403(5) . ?
C1 C6 1.416(6) . ?
C2 C3 1.367(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.369(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.366(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.416(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.485(5) . ?
C8 C9 1.523(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.512(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.406(6) . ?
C11 C16 1.428(6) . ?
C12 C13 1.360(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.379(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.375(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.406(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.483(6) . ?
C18 C19A 1.185(17) . ?
C18 C19 1.591(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C18 H18D 0.9700 . ?
C19 C20 1.547(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C19A C20A 1.45(2) . ?
C19A H19C 0.9700 . ?
C19A H19D 0.9700 . ?
C20A H20C 0.9700 . ?
C20A H20D 0.9700 . ?
C21 C22 1.411(6) . ?
C21 C26 1.412(6) . ?
C22 C23 1.361(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.381(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.355(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.428(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.484(6) . ?
C28 C29 1.517(6) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.507(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 O2 88.07(11) . . ?
O1 Ni1 O7 91.37(11) . . ?
O2 Ni1 O7 174.42(11) . . ?
O1 Ni1 O8 90.58(11) . . ?
O2 Ni1 O8 91.49(11) . . ?
O7 Ni1 O8 82.96(11) . . ?
O1 Ni1 N6 97.65(13) . 2_666 ?
O2 Ni1 N6 93.77(12) . 2_666 ?
O7 Ni1 N6 91.81(12) . 2_666 ?
O8 Ni1 N6 170.37(12) . 2_666 ?
O1 Ni1 O16 163.1(2) . . ?
O2 Ni1 O16 101.6(2) . . ?
O7 Ni1 O16 77.6(2) . . ?
O8 Ni1 O16 75.5(2) . . ?
N6 Ni1 O16 95.5(2) 2_666 . ?
O1 Ni1 Cl1 177.27(11) . . ?
O2 Ni1 Cl1 93.17(10) . . ?
O7 Ni1 Cl1 87.16(10) . . ?
O8 Ni1 Cl1 86.97(10) . . ?
N6 Ni1 Cl1 84.69(11) 2_666 . ?
O3 Ni2 O4 89.33(12) . . ?
O3 Ni2 O9 93.30(11) . . ?
O4 Ni2 O9 174.28(11) . . ?
O3 Ni2 O7 90.46(11) . . ?
O4 Ni2 O7 92.08(11) . . ?
O9 Ni2 O7 82.84(11) . . ?
O3 Ni2 O16 164.8(2) . . ?
O4 Ni2 O16 100.2(2) . . ?
O9 Ni2 O16 76.2(2) . . ?
O7 Ni2 O16 77.5(2) . . ?
O3 Ni2 N2 94.11(13) . 2_666 ?
O4 Ni2 N2 92.13(13) . 2_666 ?
O9 Ni2 N2 92.74(13) . 2_666 ?
O7 Ni2 N2 173.83(13) . 2_666 ?
O16 Ni2 N2 97.3(2) . 2_666 ?
O3 Ni2 Cl1 178.09(10) . . ?
O4 Ni2 Cl1 89.28(11) . . ?
O9 Ni2 Cl1 87.96(10) . . ?
O7 Ni2 Cl1 88.27(10) . . ?
N2 Ni2 Cl1 87.26(12) 2_666 . ?
O7 Ni3 O9 83.73(11) . . ?
O7 Ni3 O12 93.03(11) . . ?
O9 Ni3 O12 170.95(12) . . ?
O7 Ni3 O8 83.29(11) . . ?
O9 Ni3 O8 83.18(11) . . ?
O12 Ni3 O8 88.06(11) . . ?
O7 Ni3 O10 170.71(11) . . ?
O9 Ni3 O10 87.72(12) . . ?
O12 Ni3 O10 94.88(12) . . ?
O8 Ni3 O10 92.11(12) . . ?
O7 Ni3 O11 88.13(11) . . ?
O9 Ni3 O11 92.13(11) . . ?
O12 Ni3 O11 96.21(12) . . ?
O8 Ni3 O11 170.62(11) . . ?
O10 Ni3 O11 95.83(12) . . ?
O5 Ni4 O6 88.52(11) . . ?
O5 Ni4 O8 90.97(11) . . ?
O6 Ni4 O8 175.54(11) . . ?
O5 Ni4 O9 93.59(12) . . ?
O6 Ni4 O9 92.68(11) . . ?
O8 Ni4 O9 82.93(11) . . ?
O5 Ni4 O16 164.9(2) . . ?
O6 Ni4 O16 103.1(2) . . ?
O8 Ni4 O16 76.7(2) . . ?
O9 Ni4 O16 76.5(2) . . ?
O5 Ni4 N4 98.14(14) . 2_666 ?
O6 Ni4 N4 89.82(14) . 2_666 ?
O8 Ni4 N4 94.64(13) . 2_666 ?
O9 Ni4 N4 168.06(14) . 2_666 ?
O16 Ni4 N4 91.6(2) . 2_666 ?
O5 Ni4 Cl1 178.23(10) . . ?
O6 Ni4 Cl1 93.23(10) . . ?
O8 Ni4 Cl1 87.27(10) . . ?
O9 Ni4 Cl1 86.03(10) . . ?
N4 Ni4 Cl1 82.18(14) 2_666 . ?
Ni2 Cl1 Ni1 81.46(11) . . ?
Ni2 Cl1 Ni4 82.15(11) . . ?
Ni1 Cl1 Ni4 81.16(10) . . ?
C1 O1 Ni1 127.2(3) . . ?
C7 O2 Ni1 127.9(3) . . ?
C11 O3 Ni2 127.1(3) . . ?
C17 O4 Ni2 127.7(3) . . ?
C21 O5 Ni4 129.0(3) . . ?
C27 O6 Ni4 129.0(3) . . ?
C31 O7 Ni3 120.2(2) . . ?
C31 O7 Ni1 117.5(2) . . ?
Ni3 O7 Ni1 96.53(11) . . ?
C31 O7 Ni2 119.3(2) . . ?
Ni3 O7 Ni2 95.80(11) . . ?
Ni1 O7 Ni2 103.11(11) . . ?
C32 O8 Ni4 117.1(2) . . ?
C32 O8 Ni3 120.7(3) . . ?
Ni4 O8 Ni3 96.14(11) . . ?
C32 O8 Ni1 118.6(2) . . ?
Ni4 O8 Ni1 104.60(12) . . ?
Ni3 O8 Ni1 95.42(11) . . ?
C33 O9 Ni3 120.1(3) . . ?
C33 O9 Ni2 117.8(2) . . ?
Ni3 O9 Ni2 95.93(11) . . ?
C33 O9 Ni4 119.0(2) . . ?
Ni3 O9 Ni4 95.74(11) . . ?
Ni2 O9 Ni4 103.85(12) . . ?
C34 O10 Ni3 129.6(3) . . ?
C34 O10 H10 111(4) . . ?
Ni3 O10 H10 107(4) . . ?
C35 O11 Ni3 127.4(3) . . ?
C35 O11 H11 107(2) . . ?
Ni3 O11 H11 111.3(19) . . ?
C36 O12 Ni3 129.1(3) . . ?
C36 O12 H12A 104.4(14) . . ?
Ni3 O12 H12A 108(2) . . ?
C37 O13 H13S 109.5 . . ?
C38 O14 H14S 109.5 . . ?
C39 O15 H15S 109.5 . . ?
C40 O16 Ni4 118.2(6) . . ?
C40 O16 Ni2 115.4(6) . . ?
Ni4 O16 Ni2 102.1(3) . . ?
C40 O16 Ni1 116.6(6) . . ?
Ni4 O16 Ni1 102.0(3) . . ?
Ni2 O16 Ni1 99.9(3) . . ?
C7 N1 C8 122.3(4) . . ?
C7 N1 H1 118.8 . . ?
C8 N1 H1 118.8 . . ?
C10 N2 Ni2 119.0(3) . 2_666 ?
C10 N2 H2A 107.6 . . ?
Ni2 N2 H2A 107.6 2_666 . ?
C10 N2 H2B 107.6 . . ?
Ni2 N2 H2B 107.6 2_666 . ?
H2A N2 H2B 107.0 . . ?
C17 N3 C18 123.3(4) . . ?
C17 N3 H3A 118.3 . . ?
C18 N3 H3A 118.3 . . ?
C20A N4 Ni4 127.9(8) . 2_666 ?
C20 N4 Ni4 126.7(4) . 2_666 ?
C20 N4 H4A 105.6 . . ?
Ni4 N4 H4A 105.6 2_666 . ?
C20 N4 H4B 105.6 . . ?
Ni4 N4 H4B 105.6 2_666 . ?
H4A N4 H4B 106.1 . . ?
C20A N4 H4C 105.3 . . ?
Ni4 N4 H4C 105.3 2_666 . ?
C20A N4 H4D 105.3 . . ?
Ni4 N4 H4D 105.3 2_666 . ?
H4C N4 H4D 106.0 . . ?
C27 N5 C28 122.4(4) . . ?
C27 N5 H5A 118.8 . . ?
C28 N5 H5A 118.8 . . ?
C30 N6 Ni1 116.3(3) . 2_666 ?
C30 N6 H6A 108.2 . . ?
Ni1 N6 H6A 108.2 2_666 . ?
C30 N6 H6B 108.2 . . ?
Ni1 N6 H6B 108.2 2_666 . ?
H6A N6 H6B 107.4 . . ?
O1 C1 C2 117.4(4) . . ?
O1 C1 C6 124.6(4) . . ?
C2 C1 C6 118.0(4) . . ?
C3 C2 C1 122.1(4) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C2 C3 C4 120.4(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.3(4) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 122.5(4) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C1 117.5(4) . . ?
C5 C6 C7 120.0(4) . . ?
C1 C6 C7 122.4(4) . . ?
O2 C7 N1 117.8(4) . . ?
O2 C7 C6 123.9(4) . . ?
N1 C7 C6 118.3(4) . . ?
N1 C8 C9 112.3(4) . . ?
N1 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
N1 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C8 112.2(4) . . ?
C10 C9 H9A 109.2 . . ?
C8 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
N2 C10 C9 115.7(4) . . ?
N2 C10 H10A 108.4 . . ?
C9 C10 H10A 108.4 . . ?
N2 C10 H10B 108.4 . . ?
C9 C10 H10B 108.4 . . ?
H10A C10 H10B 107.4 . . ?
O3 C11 C12 117.0(4) . . ?
O3 C11 C16 125.7(4) . . ?
C12 C11 C16 117.3(4) . . ?
C13 C12 C11 123.3(5) . . ?
C13 C12 H12 118.3 . . ?
C11 C12 H12 118.3 . . ?
C12 C13 C14 119.7(5) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 119.1(5) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C16 123.0(5) . . ?
C14 C15 H15 118.5 . . ?
C16 C15 H15 118.5 . . ?
C15 C16 C11 117.5(4) . . ?
C15 C16 C17 119.9(4) . . ?
C11 C16 C17 122.6(4) . . ?
O4 C17 N3 117.5(4) . . ?
O4 C17 C16 123.2(4) . . ?
N3 C17 C16 119.2(4) . . ?
C19A C18 N3 117.8(10) . . ?
N3 C18 C19 113.4(4) . . ?
N3 C18 H18A 108.9 . . ?
C19 C18 H18A 108.9 . . ?
N3 C18 H18B 108.9 . . ?
C19 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C19A C18 H18C 107.9 . . ?
N3 C18 H18C 107.9 . . ?
C19A C18 H18D 107.9 . . ?
N3 C18 H18D 107.9 . . ?
H18C C18 H18D 107.2 . . ?
C20 C19 C18 115.1(5) . . ?
C20 C19 H19A 108.5 . . ?
C18 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
C18 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
N4 C20 C19 117.7(5) . . ?
N4 C20 H20A 107.9 . . ?
C19 C20 H20A 107.9 . . ?
N4 C20 H20B 107.9 . . ?
C19 C20 H20B 107.9 . . ?
H20A C20 H20B 107.2 . . ?
C18 C19A C20A 111.8(14) . . ?
C18 C19A H19C 109.3 . . ?
C20A C19A H19C 109.3 . . ?
C18 C19A H19D 109.3 . . ?
C20A C19A H19D 109.3 . . ?
H19C C19A H19D 107.9 . . ?
N4 C20A C19A 123.1(13) . . ?
N4 C20A H20C 106.6 . . ?
C19A C20A H20C 106.6 . . ?
N4 C20A H20D 106.6 . . ?
C19A C20A H20D 106.6 . . ?
H20C C20A H20D 106.5 . . ?
O5 C21 C22 117.4(4) . . ?
O5 C21 C26 125.9(4) . . ?
C22 C21 C26 116.7(4) . . ?
C23 C22 C21 123.6(4) . . ?
C23 C22 H22 118.2 . . ?
C21 C22 H22 118.2 . . ?
C22 C23 C24 119.7(4) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 119.3(4) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 122.6(4) . . ?
C24 C25 H25 118.7 . . ?
C26 C25 H25 118.7 . . ?
C21 C26 C25 118.1(4) . . ?
C21 C26 C27 121.8(4) . . ?
C25 C26 C27 120.1(4) . . ?
O6 C27 N5 116.4(4) . . ?
O6 C27 C26 124.6(4) . . ?
N5 C27 C26 119.0(4) . . ?
N5 C28 C29 112.6(4) . . ?
N5 C28 H28A 109.1 . . ?
C29 C28 H28A 109.1 . . ?
N5 C28 H28B 109.1 . . ?
C29 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
C30 C29 C28 111.0(4) . . ?
C30 C29 H29A 109.4 . . ?
C28 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C28 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
N6 C30 C29 116.7(4) . . ?
N6 C30 H30A 108.1 . . ?
C29 C30 H30A 108.1 . . ?
N6 C30 H30B 108.1 . . ?
C29 C30 H30B 108.1 . . ?
H30A C30 H30B 107.3 . . ?
O7 C31 H31A 109.5 . . ?
O7 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O7 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O8 C32 H32A 109.5 . . ?
O8 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O8 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O9 C33 H33A 109.5 . . ?
O9 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O9 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O10 C34 H34A 109.5 . . ?
O10 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O10 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O11 C35 H35A 109.5 . . ?
O11 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O11 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O12 C36 H36A 109.5 . . ?
O12 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O12 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O13 C37 H37A 109.5 . . ?
O13 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O13 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O14 C38 H38A 109.5 . . ?
O14 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O14 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O15 C39 H39A 109.5 . . ?
O15 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O15 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O16 C40 H40A 109.5 . . ?
O16 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O16 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
Ni1 O1 C1 C2 165.1(3) . . . . ?
Ni1 O1 C1 C6 -15.0(6) . . . . ?
O1 C1 C2 C3 -177.7(4) . . . . ?
C6 C1 C2 C3 2.4(7) . . . . ?
C1 C2 C3 C4 1.4(8) . . . . ?
C2 C3 C4 C5 -3.1(8) . . . . ?
C3 C4 C5 C6 1.0(8) . . . . ?
C4 C5 C6 C1 2.8(7) . . . . ?
C4 C5 C6 C7 -174.1(5) . . . . ?
O1 C1 C6 C5 175.8(4) . . . . ?
C2 C1 C6 C5 -4.3(6) . . . . ?
O1 C1 C6 C7 -7.4(7) . . . . ?
C2 C1 C6 C7 172.4(4) . . . . ?
Ni1 O2 C7 N1 -170.8(3) . . . . ?
Ni1 O2 C7 C6 9.4(6) . . . . ?
C8 N1 C7 O2 3.9(6) . . . . ?
C8 N1 C7 C6 -176.2(4) . . . . ?
C5 C6 C7 O2 -173.0(4) . . . . ?
C1 C6 C7 O2 10.3(6) . . . . ?
C5 C6 C7 N1 7.2(6) . . . . ?
C1 C6 C7 N1 -169.5(4) . . . . ?
C7 N1 C8 C9 88.8(5) . . . . ?
N1 C8 C9 C10 -160.3(4) . . . . ?
Ni2 N2 C10 C9 -166.7(3) 2_666 . . . ?
C8 C9 C10 N2 -178.9(4) . . . . ?
Ni2 O3 C11 C12 175.7(3) . . . . ?
Ni2 O3 C11 C16 -3.9(6) . . . . ?
O3 C11 C12 C13 -179.3(4) . . . . ?
C16 C11 C12 C13 0.3(7) . . . . ?
C11 C12 C13 C14 0.5(8) . . . . ?
C12 C13 C14 C15 -0.1(8) . . . . ?
C13 C14 C15 C16 -1.3(8) . . . . ?
C14 C15 C16 C11 2.1(7) . . . . ?
C14 C15 C16 C17 -175.7(4) . . . . ?
O3 C11 C16 C15 178.1(4) . . . . ?
C12 C11 C16 C15 -1.5(6) . . . . ?
O3 C11 C16 C17 -4.2(6) . . . . ?
C12 C11 C16 C17 176.2(4) . . . . ?
Ni2 O4 C17 N3 -156.0(3) . . . . ?
Ni2 O4 C17 C16 23.2(5) . . . . ?
C18 N3 C17 O4 1.1(6) . . . . ?
C18 N3 C17 C16 -178.2(4) . . . . ?
C15 C16 C17 O4 171.7(4) . . . . ?
C11 C16 C17 O4 -6.0(6) . . . . ?
C15 C16 C17 N3 -9.1(6) . . . . ?
C11 C16 C17 N3 173.1(4) . . . . ?
C17 N3 C18 C19A 105.4(14) . . . . ?
C17 N3 C18 C19 131.0(5) . . . . ?
N3 C18 C19 C20 -171.2(5) . . . . ?
Ni4 N4 C20 C19 -167.5(4) 2_666 . . . ?
C18 C19 C20 N4 76.9(7) . . . . ?
N3 C18 C19A C20A -166.4(11) . . . . ?
Ni4 N4 C20A C19A -174.4(12) 2_666 . . . ?
C18 C19A C20A N4 155.1(18) . . . . ?
Ni4 O5 C21 C22 177.3(3) . . . . ?
Ni4 O5 C21 C26 -2.5(6) . . . . ?
O5 C21 C22 C23 179.1(4) . . . . ?
C26 C21 C22 C23 -1.1(7) . . . . ?
C21 C22 C23 C24 0.5(7) . . . . ?
C22 C23 C24 C25 0.2(8) . . . . ?
C23 C24 C25 C26 -0.2(8) . . . . ?
O5 C21 C26 C25 -179.2(4) . . . . ?
C22 C21 C26 C25 1.0(6) . . . . ?
O5 C21 C26 C27 -1.1(7) . . . . ?
C22 C21 C26 C27 179.1(4) . . . . ?
C24 C25 C26 C21 -0.4(7) . . . . ?
C24 C25 C26 C27 -178.5(5) . . . . ?
Ni4 O6 C27 N5 -167.9(3) . . . . ?
Ni4 O6 C27 C26 13.2(6) . . . . ?
C28 N5 C27 O6 1.3(6) . . . . ?
C28 N5 C27 C26 -179.8(4) . . . . ?
C21 C26 C27 O6 -4.5(6) . . . . ?
C25 C26 C27 O6 173.5(4) . . . . ?
C21 C26 C27 N5 176.6(4) . . . . ?
C25 C26 C27 N5 -5.3(6) . . . . ?
C27 N5 C28 C29 85.8(5) . . . . ?
N5 C28 C29 C30 -166.1(4) . . . . ?
Ni1 N6 C30 C29 -165.9(3) 2_666 . . . ?
C28 C29 C30 N6 -176.7(4) . . . . ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O10 H10 O5 . . . 2.653(4) 0.802 1.872 164.4 no
O11 H11 O3 . . . 2.670(5) 0.774 1.939 157.3 no
O12 H12A O1 . . . 2.642(4) 0.777 1.904 158.5 no
O13 H13S O15 . . . 2.782(6) 0.820 1.966 173.1 no
O14 H14S O15 . . . 2.796(6) 0.820 2.000 163.3 no
O15 H15S Cl2 . . . 3.073(5) 0.820 2.255 175.8 no
N1 H1 Cl2 . . 2_676 3.207(3) 0.860 2.456 146.3 no
N3 H3A Cl2 . . 2_666 3.238(6) 0.860 2.453 152.2 no
N5 H5A Cl2 . . 2_766 3.211(3) 0.860 2.518 138.3 no
N6 H6A O14 . . 2_766 3.016(6) 0.890 2.218 149.1 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_p21byc_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1828040'
_audit_update_record             
;
2018-06-27 deposited with the CCDC.
2018-06-28 downloaded from the CCDC.
;
_audit_creation_date             2018-06-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H132 N12 Ni8 O26, B F4'
_chemical_formula_sum            'C78 H132 B F4 N12 Ni8 O26'
_chemical_formula_weight         2210.29
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0010 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3390 1.1120 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.433(4)
_cell_length_b                   22.146(4)
_cell_length_c                   35.041(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.89(3)
_cell_angle_gamma                90
_cell_volume                     16146(6)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    12000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      0.979
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.443
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             6941
_exptl_crystal_size_max          0.025
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.010
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1645
_diffrn_reflns_av_unetI/netI     0.0842
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            197202
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         0.979
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_type           
'silicon double crystal monochromated synchrotron'
_diffrn_source                   'Australian Synchrotron MX1'
_diffrn_measurement_device_type  'ADSC Quantum Detector'
_diffrn_measurement_method       'π  scans'
_diffrn_radiation_wavelength     0.7108
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13887
_reflns_number_total             28347
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'BLU-ICE (McPhillips et al., 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'shelxT (sheldrick, 2015)'
_refine_diff_density_max         2.244
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1745
_refine_ls_number_reflns         28347
_refine_ls_number_restraints     2224
_refine_ls_R_factor_all          0.1758
_refine_ls_R_factor_gt           0.1004
_refine_ls_restrained_S_all      3.203
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1791P)²+38.8623P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2613
_refine_ls_wR_factor_ref         0.3296
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H26A,H26B} of O26, {H24A,H24B} of O24, {H20A,H20B} of O20,
   {H19A,H19B} of O19, {H38A,H38B} of O38, All C(H,H) groups, All N(H) groups,
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H25A,H25B} of O25, {H18A,H18B} of O18, {H37C,H37D} of
  O37, {H39A,H39B} of O39
2. Restrained distances
 C47-C48
 1.542 with sigma of 0.02
 H25B-O23
 2 with sigma of 0.02
 H18A-O11
 2 with sigma of 0.02
 H37C-O32
 2 with sigma of 0.02
 H39A-O34
 2 with sigma of 0.02
 H3-H19
 2 with sigma of 0.02
 H19-H90
 2 with sigma of 0.02
 F4-B1 \\sim F3-B1 \\sim F1-B1 \\sim F2-B1
 with sigma of 0.02
3. Rigid bond restraints
 F2, F3, F4, F1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
F2 \\sim F3 \\sim F4 \\sim F1: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uanis(N14) = Uanis(N16) = Uanis(N18)
Uanis(C81) = Uanis(C82) = Uanis(C83) = Uanis(C84)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: F2(0.5) F3(0.5) F4(0.5) F1(0.5)
7.a Riding coordinates:
 O19(H19A,H19B), O20(H20A,H20B), O24(H24A,H24B), O26(H26A,H26B), N1(H1),
 N2(H2A,H2B), N3(H3), N4(H4A,H4B), N5(H5A,H5B), N6(H6), N7(H7), N8(H8A,H8B),
 N9(H9A,H9B), N10(H10), N11(H11), N12(H12A,H12B), O38(H38A,H38B), N13(H13),
 N14(H14A,H14B), N15(H15), N16(H16A,H16B), N17(H17A), N18(H18C,H18D)
7.b Rotating group:
 O18(H18A,H18B), O25(H25A,H25B), O37(H37C,H37D), O39(H39A,H39B)
7.c Secondary CH2 refined with riding coordinates:
 C2(H2C,H2D), C3(H3A,H3B), C4(H4C,H4D), C5(H5C,H5D), C6(H6A,H6B), C9(H9C,H9D),
 C10(H10A,H10B), C11(H11A,H11B), C12(H12C,H12D), C13(H13A,H13B), C20(H20C,H20D),
  C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24C,H24D), C33(H33A,
 H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B),
 C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B),
  C59(H59A,H59B), C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,
 H63B), C80(H80A,H80B), C81(H81A,H81B), C82(H82A,H82B), C83(H83A,H83B),
 C84(H84A,H84B), C93(H93A,H93B), C94(H94A,H94B), C95(H95A,H95B), C96(H96A,H96B),
  C97(H97A,H97B), C106(H10F,H10G), C107(H10H,H10I), C108(H10J,H10K), C109(H10L,
 H10M), C110(H11C,H11D)
7.d Aromatic/amide H refined with riding coordinates:
 C16(H16), C17(H17), C18(H18), C19(H19), C28(H28), C29(H29), C30(H30),
 C31(H31), C40(H40), C41(H41), C42(H42), C43(H43), C52(H52), C53(H53), C54(H54),
  C55(H55), C66(H66), C67(H67), C68(H68), C69(H69), C72(H72), C73(H73),
 C74(H74), C75(H75), C87(H87), C88(H88), C89(H89), C90(H90), C100(H100),
 C101(H101), C102(H102), C103(H103), C113(H113), C114(H114), C115(H115),
 C116(H116)
7.e Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C76(H76A,H76B,
 H76C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C91(H91A,H91B,H91C),
 C104(H10C,H10D,H10E), C117(H11E,H11F,H11G)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.52774(7) 0.30816(6) 0.56149(4) 0.0607(4) Uani 1 1 d . U . . .
Ni2 Ni 0.53787(7) 0.39482(6) 0.62911(4) 0.0554(4) Uani 1 1 d . U . . .
Ni3 Ni 0.41946(7) 0.31128(6) 0.60418(4) 0.0567(4) Uani 1 1 d . U . . .
Ni4 Ni 0.43922(6) 0.41617(6) 0.54820(4) 0.0542(4) Uani 1 1 d . U . . .
Ni5 Ni 0.15213(7) 0.60994(6) 0.69115(4) 0.0563(4) Uani 1 1 d . U . . .
Ni6 Ni 0.15339(7) 0.68784(7) 0.76223(4) 0.0600(4) Uani 1 1 d . U . . .
Ni7 Ni 0.25113(7) 0.58789(6) 0.77137(4) 0.0558(4) Uani 1 1 d . U . . .
Ni8 Ni 0.26238(6) 0.70260(6) 0.72119(4) 0.0520(3) Uani 1 1 d . U . . .
O1 O 0.5355(4) 0.3989(3) 0.5690(2) 0.0623(17) Uani 1 1 d . U . . .
O2 O 0.5178(3) 0.3055(3) 0.6169(2) 0.0593(16) Uani 1 1 d . U . . .
O3 O 0.4317(3) 0.3233(3) 0.54809(19) 0.0548(15) Uani 1 1 d . U . . .
O4 O 0.4413(3) 0.4032(3) 0.6070(2) 0.0568(16) Uani 1 1 d . U . . .
O5 O 0.3419(3) 0.4250(3) 0.53003(19) 0.0526(16) Uani 1 1 d . U . . .
O6 O 0.1545(3) 0.5994(3) 0.7503(2) 0.0598(16) Uani 1 1 d . U . . .
O7 O 0.2503(3) 0.6805(3) 0.77575(18) 0.0554(16) Uani 1 1 d . U . . .
O8 O 0.2498(3) 0.6098(3) 0.71306(19) 0.0534(16) Uani 1 1 d . U . . .
O9 O 0.1638(3) 0.6999(3) 0.70696(19) 0.0562(16) Uani 1 1 d . U . . .
O10 O 0.2670(3) 0.7293(3) 0.66597(19) 0.0564(16) Uani 1 1 d . U . . .
O11 O 0.2592(3) 0.7903(3) 0.73505(19) 0.0578(17) Uani 1 1 d D U . . .
O12 O 0.5603(3) 0.4848(3) 0.6389(2) 0.0634(19) Uani 1 1 d . U . . .
O13 O 0.6319(4) 0.3773(3) 0.6407(2) 0.0642(18) Uani 1 1 d . U . . .
O14 O 0.3491(3) 0.5817(3) 0.79259(19) 0.0573(17) Uani 1 1 d . U . . .
O15 O 0.2407(4) 0.5811(4) 0.8267(2) 0.0660(19) Uani 1 1 d . U . . .
O16 O 0.4141(4) 0.2964(3) 0.6609(2) 0.0690(19) Uani 1 1 d . U . . .
O17 O 0.4142(4) 0.2230(3) 0.5952(2) 0.0614(18) Uani 1 1 d . U . . .
O18 O 0.1645(4) 0.7807(3) 0.7728(2) 0.068(2) Uani 1 1 d . U . . .
H18A H 0.2074 0.7954 0.7748 0.102 Uiso 1 1 d DGR . . . .
H18B H 0.1595 0.7954 0.7980 0.102 Uiso 1 1 d GR . . . .
O19 O 0.0529(4) 0.6866(4) 0.7401(2) 0.073(2) Uani 1 1 d . U . . .
H19A H 0.0372 0.6728 0.7133 0.088 Uiso 1 1 d R . . . .
H19B H 0.0323 0.7254 0.7371 0.088 Uiso 1 1 d R . . . .
O20 O 0.1486(4) 0.6643(4) 0.8186(2) 0.076(2) Uani 1 1 d . U . . .
H20A H 0.1559 0.6953 0.8342 0.091 Uiso 1 1 d R . . . .
H20B H 0.1799 0.6400 0.8287 0.091 Uiso 1 1 d R . . . .
O21 O 0.1402(4) 0.5196(3) 0.6786(2) 0.069(2) Uani 1 1 d . U . . .
O22 O 0.0576(4) 0.6179(3) 0.6794(2) 0.0691(19) Uani 1 1 d . U . . .
O23 O 0.4451(3) 0.4151(3) 0.4910(2) 0.0582(17) Uani 1 1 d D U . . .
O24 O 0.5108(4) 0.2161(3) 0.5568(2) 0.073(2) Uani 1 1 d . U . . .
H24A H 0.4941 0.2055 0.5324 0.088 Uiso 1 1 d R . . . .
H24B H 0.4809 0.2062 0.5686 0.088 Uiso 1 1 d R . . . .
O25 O 0.5312(4) 0.3242(4) 0.5030(2) 0.070(2) Uani 1 1 d . U . . .
H25A H 0.5710 0.3203 0.4992 0.105 Uiso 1 1 d GR . . . .
H25B H 0.5224 0.3627 0.4964 0.105 Uiso 1 1 d DGR . . . .
O26 O 0.6269(4) 0.3002(4) 0.5832(2) 0.077(2) Uani 1 1 d . U . . .
H26A H 0.6402 0.3298 0.5989 0.092 Uiso 1 1 d R . . . .
H26B H 0.6460 0.3053 0.5645 0.092 Uiso 1 1 d R . . . .
N1 N 0.2569(5) 0.4711(4) 0.4917(3) 0.069(3) Uani 1 1 d . U . . .
H1 H 0.2390 0.4850 0.4688 0.083 Uiso 1 1 d R . . . .
N2 N 0.1680(4) 0.6230(4) 0.6354(2) 0.058(2) Uani 1 1 d . U . . .
H2A H 0.1849 0.6597 0.6352 0.069 Uiso 1 1 d R . . . .
H2B H 0.1981 0.5968 0.6326 0.069 Uiso 1 1 d R . . . .
N3 N 0.3052(5) 0.7799(4) 0.6218(3) 0.079(3) Uani 1 1 d . U . . .
H3 H 0.3201 0.8135 0.6154 0.095 Uiso 1 1 d DR . . . .
N4 N 0.4548(4) 0.5086(4) 0.5581(3) 0.061(2) Uani 1 1 d . U . . .
H4A H 0.4835 0.5133 0.5809 0.073 Uiso 1 1 d R . . . .
H4B H 0.4721 0.5232 0.5394 0.073 Uiso 1 1 d R . . . .
N5 N 0.3598(4) 0.6818(4) 0.7340(2) 0.057(2) Uani 1 1 d . U . . .
H5A H 0.3677 0.6606 0.7562 0.068 Uiso 1 1 d R . . . .
H5B H 0.3645 0.6562 0.7153 0.068 Uiso 1 1 d R . . . .
N6 N 0.6084(4) 0.5536(4) 0.6824(3) 0.068(2) Uani 1 1 d . U . . .
H6 H 0.6421 0.5659 0.6993 0.082 Uiso 1 1 d R . . . .
N7 N 0.4297(5) 0.5266(5) 0.8279(3) 0.072(3) Uani 1 1 d . U . . .
H7 H 0.4472 0.5087 0.8495 0.086 Uiso 1 1 d R . . . .
N8 N 0.5228(4) 0.3896(4) 0.6853(2) 0.057(2) Uani 1 1 d . U . . .
H8A H 0.4978 0.4207 0.6880 0.069 Uiso 1 1 d R . . . .
H8B H 0.4996 0.3564 0.6858 0.069 Uiso 1 1 d R . . . .
N9 N 0.2486(4) 0.4966(4) 0.7567(3) 0.062(2) Uani 1 1 d . U . . .
H9A H 0.2129 0.4902 0.7379 0.074 Uiso 1 1 d R . . . .
H9B H 0.2816 0.4896 0.7459 0.074 Uiso 1 1 d R . . . .
N10 N 0.3527(7) 0.2595(5) 0.6991(4) 0.110(4) Uani 1 1 d . U . . .
H10 H 0.3337 0.2288 0.7063 0.132 Uiso 1 1 d R . . . .
N11 N 0.1003(6) 0.4365(5) 0.6477(3) 0.088(3) Uani 1 1 d . U . . .
H11 H 0.0692 0.4188 0.6315 0.106 Uiso 1 1 d R . . . .
N12 N 0.3227(4) 0.3366(4) 0.5911(2) 0.059(2) Uani 1 1 d . U . . .
H12A H 0.3183 0.3632 0.6093 0.071 Uiso 1 1 d R . . . .
H12B H 0.3152 0.3565 0.5684 0.071 Uiso 1 1 d R . . . .
C1 C 0.3105(5) 0.4399(5) 0.4963(3) 0.055(2) Uani 1 1 d . U . . .
C2 C 0.2274(5) 0.4830(5) 0.5241(3) 0.063(3) Uani 1 1 d . U . . .
H2C H 0.2600 0.4797 0.5485 0.075 Uiso 1 1 calc R . . . .
H2D H 0.1953 0.4522 0.5243 0.075 Uiso 1 1 calc R . . . .
C3 C 0.1963(5) 0.5433(5) 0.5227(3) 0.056(2) Uani 1 1 d . U . . .
H3A H 0.1615 0.5463 0.4993 0.067 Uiso 1 1 calc R . . . .
H3B H 0.2274 0.5746 0.5215 0.067 Uiso 1 1 calc R . . . .
C4 C 0.1700(5) 0.5521(5) 0.5597(3) 0.058(2) Uani 1 1 d . U . . .
H4C H 0.2053 0.5484 0.5827 0.070 Uiso 1 1 calc R . . . .
H4D H 0.1399 0.5197 0.5607 0.070 Uiso 1 1 calc R . . . .
C5 C 0.1358(5) 0.6133(4) 0.5616(3) 0.055(2) Uani 1 1 d . U . . .
H5C H 0.1648 0.6460 0.5595 0.066 Uiso 1 1 calc R . . . .
H5D H 0.0985 0.6163 0.5396 0.066 Uiso 1 1 calc R . . . .
C6 C 0.1147(5) 0.6193(4) 0.6000(3) 0.051(2) Uani 1 1 d . U . . .
H6A H 0.0884 0.6552 0.5986 0.062 Uiso 1 1 calc R . . . .
H6B H 0.0881 0.5848 0.6025 0.062 Uiso 1 1 calc R . . . .
C7 C 0.1284(6) 0.7439(5) 0.6810(3) 0.065(3) Uani 1 1 d . U . . .
H7A H 0.1195 0.7778 0.6959 0.097 Uiso 1 1 calc GR . . . .
H7B H 0.0887 0.7266 0.6665 0.097 Uiso 1 1 calc GR . . . .
H7C H 0.1532 0.7571 0.6631 0.097 Uiso 1 1 calc GR . . . .
C8 C 0.2857(5) 0.7789(5) 0.6556(3) 0.058(2) Uani 1 1 d . U . . .
C9 C 0.3008(6) 0.7309(5) 0.5959(3) 0.071(3) Uani 1 1 d . U . . .
H9C H 0.2923 0.7460 0.5692 0.085 Uiso 1 1 calc R . . . .
H9D H 0.2647 0.7058 0.5980 0.085 Uiso 1 1 calc R . . . .
C10 C 0.3582(5) 0.6942(5) 0.6033(4) 0.070(3) Uani 1 1 d . U . . .
H10A H 0.3703 0.6836 0.6310 0.084 Uiso 1 1 calc R . . . .
H10B H 0.3930 0.7174 0.5974 0.084 Uiso 1 1 calc R . . . .
C11 C 0.3487(6) 0.6365(5) 0.5789(4) 0.072(3) Uani 1 1 d . U . . .
H11A H 0.3269 0.6465 0.5520 0.086 Uiso 1 1 calc R . . . .
H11B H 0.3211 0.6094 0.5891 0.086 Uiso 1 1 calc R . . . .
C12 C 0.4115(6) 0.6037(5) 0.5786(3) 0.071(3) Uani 1 1 d . U . . .
H12C H 0.4370 0.6285 0.5652 0.086 Uiso 1 1 calc R . . . .
H12D H 0.4361 0.5978 0.6054 0.086 Uiso 1 1 calc R . . . .
C13 C 0.3993(5) 0.5442(4) 0.5586(3) 0.058(3) Uani 1 1 d . U . . .
H13A H 0.3717 0.5209 0.5713 0.069 Uiso 1 1 calc R . . . .
H13B H 0.3757 0.5510 0.5316 0.069 Uiso 1 1 calc R . . . .
C14 C 0.2826(5) 0.8365(4) 0.6772(3) 0.056(2) Uani 1 1 d . U . . .
C15 C 0.2676(5) 0.8380(4) 0.7144(3) 0.057(2) Uani 1 1 d . U . . .
C16 C 0.2597(6) 0.8948(4) 0.7308(3) 0.065(3) Uani 1 1 d . U . . .
H16 H 0.2487 0.8969 0.7548 0.078 Uiso 1 1 calc R . . . .
C17 C 0.2681(5) 0.9474(5) 0.7114(3) 0.065(3) Uani 1 1 d . U . . .
H17 H 0.2651 0.9844 0.7234 0.079 Uiso 1 1 calc R . . . .
C18 C 0.2811(6) 0.9460(5) 0.6746(4) 0.077(3) Uani 1 1 d . U . . .
H18 H 0.2863 0.9813 0.6613 0.092 Uiso 1 1 calc R . . . .
C19 C 0.2860(5) 0.8888(5) 0.6582(3) 0.067(3) Uani 1 1 d . U . . .
H19 H 0.2920 0.8870 0.6328 0.080 Uiso 1 1 calc DR . . . .
C20 C 0.4138(5) 0.7253(5) 0.7385(3) 0.061(3) Uani 1 1 d . U . . .
H20C H 0.4146 0.7504 0.7613 0.073 Uiso 1 1 calc R . . . .
H20D H 0.4056 0.7516 0.7157 0.073 Uiso 1 1 calc R . . . .
C21 C 0.4792(5) 0.6968(5) 0.7431(3) 0.061(3) Uani 1 1 d . U . . .
H21A H 0.4887 0.6724 0.7668 0.073 Uiso 1 1 calc R . . . .
H21B H 0.5113 0.7284 0.7464 0.073 Uiso 1 1 calc R . . . .
C22 C 0.4843(5) 0.6573(5) 0.7085(3) 0.057(2) Uani 1 1 d . U . . .
H22A H 0.4766 0.6822 0.6850 0.069 Uiso 1 1 calc R . . . .
H22B H 0.4507 0.6270 0.7045 0.069 Uiso 1 1 calc R . . . .
C23 C 0.5490(5) 0.6254(5) 0.7131(3) 0.060(3) Uani 1 1 d . U . . .
H23A H 0.5830 0.6552 0.7161 0.072 Uiso 1 1 calc R . . . .
H23B H 0.5577 0.6005 0.7366 0.072 Uiso 1 1 calc R . . . .
C24 C 0.5484(5) 0.5861(5) 0.6776(3) 0.066(3) Uani 1 1 d . U . . .
H24C H 0.5131 0.5576 0.6739 0.080 Uiso 1 1 calc R . . . .
H24D H 0.5417 0.6113 0.6543 0.080 Uiso 1 1 calc R . . . .
C25 C 0.6113(5) 0.5032(5) 0.6614(3) 0.057(2) Uani 1 1 d . U . . .
C26 C 0.6742(5) 0.4737(5) 0.6662(3) 0.061(2) Uani 1 1 d . U . . .
C27 C 0.6795(5) 0.4137(5) 0.6542(3) 0.061(2) Uani 1 1 d . U . . .
C28 C 0.7419(5) 0.3896(6) 0.6580(3) 0.066(3) Uani 1 1 d . U . . .
H28 H 0.7463 0.3501 0.6499 0.080 Uiso 1 1 calc R . . . .
C29 C 0.7968(6) 0.4238(6) 0.6737(3) 0.069(3) Uani 1 1 d . U . . .
H29 H 0.8374 0.4072 0.6759 0.083 Uiso 1 1 calc R . . . .
C30 C 0.7908(6) 0.4807(6) 0.6856(3) 0.071(3) Uani 1 1 d . U . . .
H30 H 0.8275 0.5034 0.6960 0.086 Uiso 1 1 calc R . . . .
C31 C 0.7311(5) 0.5058(5) 0.6826(3) 0.064(3) Uani 1 1 d . U . . .
H31 H 0.7282 0.5450 0.6916 0.077 Uiso 1 1 calc R . . . .
C32 C 0.3767(6) 0.5600(5) 0.8258(3) 0.063(3) Uani 1 1 d . U . . .
C33 C 0.4593(6) 0.5200(6) 0.7957(3) 0.075(3) Uani 1 1 d . U . . .
H33A H 0.4889 0.5532 0.7959 0.090 Uiso 1 1 calc R . . . .
H33B H 0.4266 0.5218 0.7712 0.090 Uiso 1 1 calc R . . . .
C34 C 0.4953(5) 0.4613(5) 0.7975(3) 0.065(3) Uani 1 1 d . U . . .
H34A H 0.4664 0.4279 0.7985 0.078 Uiso 1 1 calc R . . . .
H34B H 0.5298 0.4602 0.8211 0.078 Uiso 1 1 calc R . . . .
C35 C 0.5228(6) 0.4548(5) 0.7615(3) 0.062(3) Uani 1 1 d . U . . .
H35A H 0.4886 0.4615 0.7381 0.074 Uiso 1 1 calc R . . . .
H35B H 0.5548 0.4862 0.7623 0.074 Uiso 1 1 calc R . . . .
C36 C 0.5534(5) 0.3943(4) 0.7579(3) 0.058(2) Uani 1 1 d . U . . .
H36A H 0.5901 0.3889 0.7800 0.069 Uiso 1 1 calc R . . . .
H36B H 0.5227 0.3626 0.7589 0.069 Uiso 1 1 calc R . . . .
C37 C 0.5749(5) 0.3887(4) 0.7205(3) 0.054(2) Uani 1 1 d . U . . .
H37A H 0.6041 0.4215 0.7190 0.065 Uiso 1 1 calc R . . . .
H37B H 0.5985 0.3512 0.7211 0.065 Uiso 1 1 calc R . . . .
C38 C 0.3511(6) 0.5680(5) 0.8614(3) 0.065(3) Uani 1 1 d . U . . .
C39 C 0.2869(5) 0.5786(5) 0.8593(3) 0.064(3) Uani 1 1 d . U . . .
C40 C 0.2677(6) 0.5863(6) 0.8952(3) 0.074(3) Uani 1 1 d . U . . .
H40 H 0.2247 0.5931 0.8946 0.089 Uiso 1 1 calc R . . . .
C41 C 0.3129(6) 0.5838(8) 0.9313(4) 0.101(5) Uani 1 1 d . U . . .
H41 H 0.2999 0.5880 0.9546 0.121 Uiso 1 1 calc R . . . .
C42 C 0.3768(6) 0.5752(7) 0.9321(3) 0.090(4) Uani 1 1 d . U . . .
H42 H 0.4072 0.5744 0.9560 0.108 Uiso 1 1 calc R . . . .
C43 C 0.3954(6) 0.5678(7) 0.8979(3) 0.085(4) Uani 1 1 d . U . . .
H43 H 0.4388 0.5625 0.8988 0.102 Uiso 1 1 calc R . . . .
C44 C 0.2515(6) 0.4517(5) 0.7879(3) 0.070(3) Uani 1 1 d . U . . .
H44A H 0.2112 0.4520 0.7959 0.084 Uiso 1 1 calc R . . . .
H44B H 0.2855 0.4626 0.8105 0.084 Uiso 1 1 calc R . . . .
C45 C 0.2640(8) 0.3876(5) 0.7743(4) 0.090(4) Uani 1 1 d . U . . .
H45A H 0.2544 0.3584 0.7927 0.108 Uiso 1 1 calc R . . . .
H45B H 0.2356 0.3799 0.7488 0.108 Uiso 1 1 calc R . . . .
C46 C 0.3335(8) 0.3798(6) 0.7718(5) 0.116(5) Uani 1 1 d . U . . .
H46A H 0.3616 0.3833 0.7979 0.139 Uiso 1 1 calc R . . . .
H46B H 0.3446 0.4118 0.7556 0.139 Uiso 1 1 calc R . . . .
C47 C 0.3445(12) 0.3188(7) 0.7542(5) 0.158(7) Uani 1 1 d D U . . .
H47A H 0.3854 0.3029 0.7689 0.189 Uiso 1 1 calc R . . . .
H47B H 0.3113 0.2912 0.7580 0.189 Uiso 1 1 calc R . . . .
C48 C 0.3445(11) 0.3186(7) 0.7135(5) 0.151(8) Uani 1 1 d D U . . .
H48A H 0.3789 0.3444 0.7095 0.181 Uiso 1 1 calc R . . . .
H48B H 0.3042 0.3353 0.6985 0.181 Uiso 1 1 calc R . . . .
C49 C 0.3869(6) 0.2529(5) 0.6718(3) 0.070(3) Uani 1 1 d . U . . .
C50 C 0.3882(5) 0.1897(5) 0.6556(3) 0.065(3) Uani 1 1 d . U . . .
C51 C 0.4022(5) 0.1796(5) 0.6193(3) 0.062(2) Uani 1 1 d . U . . .
C52 C 0.4055(6) 0.1187(5) 0.6068(4) 0.070(3) Uani 1 1 d . U . . .
H52 H 0.4158 0.1108 0.5830 0.084 Uiso 1 1 calc R . . . .
C53 C 0.3938(6) 0.0719(6) 0.6294(4) 0.079(3) Uani 1 1 d . U . . .
H53 H 0.3946 0.0324 0.6205 0.095 Uiso 1 1 calc R . . . .
C54 C 0.3806(6) 0.0832(5) 0.6659(4) 0.079(3) Uani 1 1 d . U . . .
H54 H 0.3732 0.0513 0.6815 0.095 Uiso 1 1 calc R . . . .
C55 C 0.3786(6) 0.1403(5) 0.6782(4) 0.078(3) Uani 1 1 d . U . . .
H55 H 0.3704 0.1473 0.7027 0.094 Uiso 1 1 calc R . . . .
C56 C 0.2902(5) 0.7094(5) 0.8103(3) 0.061(3) Uani 1 1 d . U . . .
H56A H 0.3294 0.6871 0.8191 0.091 Uiso 1 1 calc GR . . . .
H56B H 0.2676 0.7104 0.8309 0.091 Uiso 1 1 calc GR . . . .
H56C H 0.2999 0.7499 0.8039 0.091 Uiso 1 1 calc GR . . . .
C57 C 0.1109(6) 0.5567(6) 0.7608(3) 0.076(3) Uani 1 1 d . U . . .
H57A H 0.1090 0.5211 0.7450 0.115 Uiso 1 1 calc GR . . . .
H57B H 0.0689 0.5744 0.7564 0.115 Uiso 1 1 calc GR . . . .
H57C H 0.1258 0.5462 0.7880 0.115 Uiso 1 1 calc GR . . . .
C58 C 0.0897(6) 0.4927(6) 0.6587(3) 0.071(3) Uani 1 1 d . U . . .
C59 C 0.1590(8) 0.4029(7) 0.6609(5) 0.110(4) Uani 1 1 d . U . . .
H59A H 0.1593 0.3864 0.6866 0.132 Uiso 1 1 calc R . . . .
H59B H 0.1944 0.4314 0.6646 0.132 Uiso 1 1 calc R . . . .
C60 C 0.1736(8) 0.3513(6) 0.6355(4) 0.099(4) Uani 1 1 d . U . . .
H60A H 0.2120 0.3301 0.6494 0.119 Uiso 1 1 calc R . . . .
H60B H 0.1382 0.3228 0.6302 0.119 Uiso 1 1 calc R . . . .
C61 C 0.1830(9) 0.3749(7) 0.5992(5) 0.114(5) Uani 1 1 d . U . . .
H61A H 0.2154 0.4064 0.6038 0.136 Uiso 1 1 calc R . . . .
H61B H 0.1433 0.3909 0.5830 0.136 Uiso 1 1 calc R . . . .
C62 C 0.2056(7) 0.3191(7) 0.5799(5) 0.114(5) Uani 1 1 d . U . . .
H62A H 0.1777 0.2864 0.5839 0.137 Uiso 1 1 calc R . . . .
H62B H 0.1943 0.3273 0.5519 0.137 Uiso 1 1 calc R . . . .
C63 C 0.2710(6) 0.2924(5) 0.5880(4) 0.074(3) Uani 1 1 d . U . . .
H63A H 0.2784 0.2698 0.6123 0.089 Uiso 1 1 calc R . . . .
H63B H 0.2729 0.2642 0.5671 0.089 Uiso 1 1 calc R . . . .
C64 C 0.0274(6) 0.5202(5) 0.6516(3) 0.068(3) Uani 1 1 d . U . . .
C65 C 0.0118(6) 0.5785(5) 0.6648(3) 0.065(3) Uani 1 1 d . U . . .
C66 C -0.0520(6) 0.5954(5) 0.6608(3) 0.071(3) Uani 1 1 d . U . . .
H66 H -0.0608 0.6323 0.6710 0.085 Uiso 1 1 calc R . . . .
C67 C -0.1020(6) 0.5596(6) 0.6424(4) 0.083(3) Uani 1 1 d . U . . .
H67 H -0.1442 0.5718 0.6405 0.100 Uiso 1 1 calc R . . . .
C68 C -0.0891(7) 0.5030(7) 0.6261(4) 0.098(4) Uani 1 1 d . U . . .
H68 H -0.1227 0.4792 0.6122 0.118 Uiso 1 1 calc R . . . .
C69 C -0.0278(6) 0.4847(6) 0.6310(4) 0.083(3) Uani 1 1 d . U . . .
H69 H -0.0203 0.4474 0.6208 0.099 Uiso 1 1 calc R . . . .
C70 C 0.3299(5) 0.4194(5) 0.4601(3) 0.057(2) Uani 1 1 d . U . . .
C71 C 0.3946(5) 0.4074(4) 0.4604(3) 0.050(2) Uani 1 1 d . U . . .
C72 C 0.4082(5) 0.3833(5) 0.4263(3) 0.058(2) Uani 1 1 d . U . . .
H72 H 0.4507 0.3761 0.4257 0.070 Uiso 1 1 calc R . . . .
C73 C 0.3595(5) 0.3698(5) 0.3934(3) 0.067(3) Uani 1 1 d . U . . .
H73 H 0.3691 0.3524 0.3714 0.080 Uiso 1 1 calc R . . . .
C74 C 0.2955(6) 0.3831(6) 0.3940(3) 0.070(3) Uani 1 1 d . U . . .
H74 H 0.2624 0.3757 0.3719 0.085 Uiso 1 1 calc R . . . .
C75 C 0.2822(5) 0.4068(5) 0.4270(3) 0.062(3) Uani 1 1 d . U . . .
H75 H 0.2397 0.4147 0.4273 0.074 Uiso 1 1 calc R . . . .
C76 C 0.3882(5) 0.2917(5) 0.5175(3) 0.058(3) Uani 1 1 d . U . . .
H76A H 0.3487 0.3138 0.5098 0.088 Uiso 1 1 calc GR . . . .
H76B H 0.3799 0.2524 0.5267 0.088 Uiso 1 1 calc GR . . . .
H76C H 0.4068 0.2876 0.4953 0.088 Uiso 1 1 calc GR . . . .
C77 C 0.5491(6) 0.2612(5) 0.6454(3) 0.067(3) Uani 1 1 d . U . . .
H77A H 0.5904 0.2762 0.6593 0.100 Uiso 1 1 calc GR . . . .
H77B H 0.5546 0.2244 0.6322 0.100 Uiso 1 1 calc GR . . . .
H77C H 0.5232 0.2537 0.6638 0.100 Uiso 1 1 calc GR . . . .
C78 C 0.5814(5) 0.4360(5) 0.5571(3) 0.066(3) Uani 1 1 d . U . . .
H78A H 0.5685 0.4425 0.5292 0.099 Uiso 1 1 calc GR . . . .
H78B H 0.6226 0.4166 0.5636 0.099 Uiso 1 1 calc GR . . . .
H78C H 0.5842 0.4742 0.5704 0.099 Uiso 1 1 calc GR . . . .
Ni9 Ni 0.18034(7) 0.20634(6) 0.40037(4) 0.0581(4) Uani 1 1 d . U . . .
Ni10 Ni 0.19544(7) 0.11984(6) 0.46879(4) 0.0570(4) Uani 1 1 d . U . . .
Ni11 Ni 0.09521(7) 0.09519(6) 0.38990(4) 0.0572(4) Uani 1 1 d . U . . .
Ni12 Ni 0.07423(6) 0.20027(6) 0.44445(4) 0.0527(3) Uani 1 1 d . U . . .
O27 O 0.1732(3) 0.2089(3) 0.45618(19) 0.0575(16) Uani 1 1 d . U . . .
O28 O 0.1901(3) 0.1172(3) 0.4091(2) 0.0620(17) Uani 1 1 d . U . . .
O29 O 0.0853(3) 0.1878(3) 0.38872(18) 0.0518(15) Uani 1 1 d . U . . .
O30 O 0.0979(3) 0.1099(3) 0.4488(2) 0.0594(17) Uani 1 1 d . U . . .
O31 O 0.0691(3) 0.2149(3) 0.50092(19) 0.0568(17) Uani 1 1 d . U . . .
O32 O 0.0644(3) 0.2887(3) 0.43531(19) 0.0570(17) Uani 1 1 d D U . . .
O33 O -0.0017(3) 0.0808(3) 0.3701(2) 0.0602(18) Uani 1 1 d . U . . .
O34 O 0.1030(3) 0.0962(3) 0.3342(2) 0.0619(18) Uani 1 1 d D U . . .
O35 O 0.2180(4) 0.0318(3) 0.4774(2) 0.0648(19) Uani 1 1 d . U . . .
O36 O 0.2888(3) 0.1390(3) 0.4782(2) 0.0632(18) Uani 1 1 d . U . . .
O37 O 0.1594(4) 0.2978(3) 0.3947(2) 0.0636(19) Uani 1 1 d . U . . .
H37C H 0.1160 0.3100 0.3977 0.095 Uiso 1 1 d DGR . . . .
H37D H 0.1557 0.3171 0.3685 0.095 Uiso 1 1 d GR . . . .
O38 O 0.2805(4) 0.2211(4) 0.4219(2) 0.071(2) Uani 1 1 d . U . . .
H38A H 0.3030 0.2139 0.4036 0.085 Uiso 1 1 d R . . . .
H38B H 0.2984 0.1941 0.4407 0.085 Uiso 1 1 d R . . . .
O39 O 0.1826(4) 0.1918(4) 0.3418(2) 0.073(2) Uani 1 1 d . U . . .
H39A H 0.1768 0.1498 0.3330 0.109 Uiso 1 1 d DGR . . . .
H39B H 0.2237 0.1989 0.3348 0.109 Uiso 1 1 d GR . . . .
N13 N 0.0361(5) 0.2545(4) 0.5511(3) 0.071(2) Uani 1 1 d . U . . .
H13 H 0.0253 0.2863 0.5620 0.086 Uiso 1 1 d R . . . .
N14 N -0.1075(5) -0.0042(4) 0.5960(3) 0.0678(15) Uani 1 1 d . U . . .
H14A H -0.1487 0.0002 0.5838 0.081 Uiso 1 1 d R . . . .
H14B H -0.0853 0.0023 0.5780 0.081 Uiso 1 1 d R . . . .
N15 N -0.0823(5) 0.0257(6) 0.3351(3) 0.101(4) Uani 1 1 d . U . . .
H15 H -0.1016 0.0103 0.3129 0.121 Uiso 1 1 d R . . . .
N16 N -0.1801(4) -0.1234(4) 0.4745(2) 0.0678(15) Uani 1 1 d . U . . .
H16A H -0.1527 -0.0939 0.4729 0.081 Uiso 1 1 d R . . . .
H16B H -0.1596 -0.1579 0.4729 0.081 Uiso 1 1 d R . . . .
N17 N 0.2671(5) -0.0390(4) 0.5200(3) 0.066(2) Uani 1 1 d . U . . .
H17A H 0.3009 -0.0518 0.5366 0.080 Uiso 1 1 d R . . . .
N18 N 0.0204(4) -0.1719(4) 0.5680(3) 0.0678(15) Uani 1 1 d . U . . .
H18C H 0.0240 -0.1458 0.5493 0.081 Uiso 1 1 d R . . . .
H18D H 0.0278 -0.1514 0.5905 0.081 Uiso 1 1 d R . . . .
C79 C 0.0506(5) 0.2606(5) 0.5159(3) 0.062(3) Uani 1 1 d . U . . .
C80 C 0.0379(6) 0.1960(6) 0.5712(4) 0.079(3) Uani 1 1 d . U . . .
H80A H 0.0533 0.1652 0.5560 0.095 Uiso 1 1 calc R . . . .
H80B H 0.0678 0.1983 0.5968 0.095 Uiso 1 1 calc R . . . .
C81 C -0.0258(6) 0.1786(5) 0.5762(4) 0.0814(18) Uani 1 1 d . U . . .
H81A H -0.0555 0.1762 0.5505 0.098 Uiso 1 1 calc R . . . .
H81B H -0.0413 0.2099 0.5910 0.098 Uiso 1 1 calc R . . . .
C82 C -0.0259(6) 0.1200(5) 0.5967(4) 0.0814(18) Uani 1 1 d . U . . .
H82A H 0.0060 0.1214 0.6216 0.098 Uiso 1 1 calc R . . . .
H82B H -0.0136 0.0883 0.5809 0.098 Uiso 1 1 calc R . . . .
C83 C -0.0919(6) 0.1040(5) 0.6046(4) 0.0814(18) Uani 1 1 d . U . . .
H83A H -0.1020 0.1335 0.6227 0.098 Uiso 1 1 calc R . . . .
H83B H -0.1245 0.1071 0.5801 0.098 Uiso 1 1 calc R . . . .
C84 C -0.0948(6) 0.0426(5) 0.6212(4) 0.0814(18) Uani 1 1 d . U . . .
H84A H -0.0539 0.0348 0.6396 0.098 Uiso 1 1 calc R . . . .
H84B H -0.1273 0.0430 0.6363 0.098 Uiso 1 1 calc R . . . .
C85 C 0.0484(5) 0.3217(5) 0.4988(3) 0.052(2) Uani 1 1 d . U . . .
C86 C 0.0579(5) 0.3318(5) 0.4598(3) 0.055(2) Uani 1 1 d . U . . .
C87 C 0.0590(5) 0.3918(4) 0.4484(3) 0.061(3) Uani 1 1 d . U . . .
H87 H 0.0663 0.3998 0.4237 0.073 Uiso 1 1 calc R . . . .
C88 C 0.0504(5) 0.4392(5) 0.4705(3) 0.065(3) Uani 1 1 d . U . . .
H88 H 0.0497 0.4780 0.4603 0.078 Uiso 1 1 calc R . . . .
C89 C 0.0426(6) 0.4315(5) 0.5073(3) 0.073(3) Uani 1 1 d . U . . .
H89 H 0.0367 0.4647 0.5223 0.088 Uiso 1 1 calc R . . . .
C90 C 0.0434(6) 0.3777(5) 0.5212(3) 0.072(3) Uani 1 1 d . U . . .
H90 H 0.0406 0.3736 0.5472 0.086 Uiso 1 1 calc DR . . . .
C91 C 0.0404(5) 0.2157(4) 0.3568(3) 0.058(3) Uani 1 1 d . U . . .
H91A H 0.0033 0.1901 0.3486 0.087 Uiso 1 1 calc GR . . . .
H91B H 0.0601 0.2216 0.3352 0.087 Uiso 1 1 calc GR . . . .
H91C H 0.0274 0.2540 0.3652 0.087 Uiso 1 1 calc GR . . . .
C92 C -0.0285(6) 0.0578(5) 0.3371(3) 0.068(3) Uani 1 1 d . U . . .
C93 C -0.1110(7) 0.0161(7) 0.3675(4) 0.089(4) Uani 1 1 d . U . . .
H93A H -0.1405 0.0489 0.3685 0.107 Uiso 1 1 calc R . . . .
H93B H -0.0776 0.0168 0.3918 0.107 Uiso 1 1 calc R . . . .
C94 C -0.1471(6) -0.0437(6) 0.3647(3) 0.078(3) Uani 1 1 d . U . . .
H94A H -0.1182 -0.0768 0.3632 0.094 Uiso 1 1 calc R . . . .
H94B H -0.1817 -0.0442 0.3411 0.094 Uiso 1 1 calc R . . . .
C95 C -0.1744(5) -0.0514(5) 0.4008(3) 0.068(3) Uani 1 1 d . U . . .
H95A H -0.2043 -0.0188 0.4016 0.081 Uiso 1 1 calc R . . . .
H95B H -0.1397 -0.0487 0.4243 0.081 Uiso 1 1 calc R . . . .
C96 C -0.2095(5) -0.1124(5) 0.4008(3) 0.065(3) Uani 1 1 d . U . . .
H96A H -0.2461 -0.1141 0.3783 0.078 Uiso 1 1 calc R . . . .
H96B H -0.1806 -0.1451 0.3985 0.078 Uiso 1 1 calc R . . . .
C97 C -0.2323(5) -0.1202(5) 0.4382(3) 0.068(3) Uani 1 1 d . U . . .
H97A H -0.2603 -0.0867 0.4405 0.081 Uiso 1 1 calc R . . . .
H97B H -0.2576 -0.1569 0.4360 0.081 Uiso 1 1 calc R . . . .
C98 C -0.0066(6) 0.0668(6) 0.3010(3) 0.074(3) Uani 1 1 d . U . . .
C99 C 0.0569(5) 0.0876(5) 0.3019(3) 0.063(2) Uani 1 1 d . U . . .
C100 C 0.0740(6) 0.0982(6) 0.2658(3) 0.074(3) Uani 1 1 d . U . . .
H100 H 0.1141 0.1140 0.2656 0.088 Uiso 1 1 calc R . . . .
C101 C 0.0298(6) 0.0848(7) 0.2309(4) 0.096(4) Uani 1 1 d . U . . .
H101 H 0.0413 0.0885 0.2071 0.115 Uiso 1 1 calc R . . . .
C102 C -0.0306(7) 0.0661(10) 0.2316(4) 0.134(8) Uani 1 1 d . U . . .
H102 H -0.0602 0.0585 0.2079 0.161 Uiso 1 1 calc R . . . .
C103 C -0.0481(7) 0.0584(8) 0.2645(4) 0.112(6) Uani 1 1 d . U . . .
H103 H -0.0902 0.0469 0.2633 0.134 Uiso 1 1 calc R . . . .
C104 C 0.2390(6) 0.0821(5) 0.3957(3) 0.072(3) Uani 1 1 d . U . . .
H10C H 0.2564 0.0518 0.4149 0.108 Uiso 1 1 calc GR . . . .
H10D H 0.2728 0.1085 0.3924 0.108 Uiso 1 1 calc GR . . . .
H10E H 0.2197 0.0630 0.3711 0.108 Uiso 1 1 calc GR . . . .
C105 C 0.2698(6) 0.0131(5) 0.5007(3) 0.065(3) Uani 1 1 d . U . . .
C106 C 0.2074(6) -0.0716(6) 0.5135(4) 0.076(3) Uani 1 1 d . U . . .
H10F H 0.2009 -0.0943 0.4892 0.091 Uiso 1 1 calc R . . . .
H10G H 0.1721 -0.0433 0.5110 0.091 Uiso 1 1 calc R . . . .
C107 C 0.2078(6) -0.1145(5) 0.5472(4) 0.073(3) Uani 1 1 d . U . . .
H10H H 0.2425 -0.1434 0.5492 0.088 Uiso 1 1 calc R . . . .
H10I H 0.2157 -0.0918 0.5716 0.088 Uiso 1 1 calc R . . . .
C108 C 0.1452(6) -0.1477(6) 0.5416(3) 0.075(3) Uani 1 1 d . U . . .
H10J H 0.1396 -0.1727 0.5183 0.090 Uiso 1 1 calc R . . . .
H10K H 0.1106 -0.1183 0.5367 0.090 Uiso 1 1 calc R . . . .
C109 C 0.1386(5) -0.1874(5) 0.5756(3) 0.065(3) Uani 1 1 d . U . . .
H10L H 0.1477 -0.1631 0.5994 0.078 Uiso 1 1 calc R . . . .
H10M H 0.1708 -0.2189 0.5791 0.078 Uiso 1 1 calc R . . . .
C110 C 0.0728(5) -0.2168(5) 0.5710(3) 0.066(3) Uani 1 1 d . U . . .
H11C H 0.0636 -0.2417 0.5475 0.079 Uiso 1 1 calc R . . . .
H11D H 0.0739 -0.2430 0.5933 0.079 Uiso 1 1 calc R . . . .
C111 C 0.3332(5) 0.0445(5) 0.5044(3) 0.063(2) Uani 1 1 d . U . . .
C112 C 0.3377(5) 0.1026(5) 0.4901(3) 0.062(2) Uani 1 1 d . U . . .
C113 C 0.3992(6) 0.1234(6) 0.4908(4) 0.075(3) Uani 1 1 d . U . . .
H113 H 0.4038 0.1616 0.4808 0.090 Uiso 1 1 calc R . . . .
C114 C 0.4528(6) 0.0901(6) 0.5054(4) 0.079(3) Uani 1 1 d . U . . .
H114 H 0.4928 0.1046 0.5038 0.094 Uiso 1 1 calc R . . . .
C115 C 0.4483(6) 0.0355(6) 0.5224(4) 0.077(3) Uani 1 1 d . U . . .
H115 H 0.4854 0.0148 0.5348 0.092 Uiso 1 1 calc R . . . .
C116 C 0.3888(6) 0.0109(6) 0.5213(3) 0.073(3) Uani 1 1 d . U . . .
H116 H 0.3853 -0.0274 0.5316 0.087 Uiso 1 1 calc R . . . .
C117 C 0.2046(5) 0.2539(5) 0.4837(3) 0.058(3) Uani 1 1 d . U . . .
H11E H 0.2044 0.2918 0.4704 0.088 Uiso 1 1 calc GR . . . .
H11F H 0.2481 0.2418 0.4949 0.088 Uiso 1 1 calc GR . . . .
H11G H 0.1822 0.2581 0.5042 0.088 Uiso 1 1 calc GR . . . .
F5 F 0.4101(4) 0.4982(4) 0.6641(2) 0.100(2) Uani 1 1 d . U . . .
F6 F 0.3250(5) 0.5596(4) 0.6599(3) 0.115(3) Uani 1 1 d . U . . .
F7 F 0.3388(5) 0.4829(5) 0.7002(3) 0.130(3) Uani 1 1 d . U . . .
F8 F 0.3153(5) 0.4687(5) 0.6353(3) 0.136(3) Uani 1 1 d . U . . .
B2 B 0.3451(7) 0.5014(6) 0.6648(4) 0.069(3) Uani 1 1 d . U . . .
B1 B 0.0000 1.0000 0.5000 0.069(4) Uani 1 2 d DS TU P . .
F2 F -0.0150(9) 1.0215(9) 0.4633(4) 0.108(5) Uani 0.5 1 d D U . A 1
F3 F -0.0067(10) 0.9397(6) 0.4945(5) 0.113(5) Uani 0.5 1 d D U . A 1
F4 F 0.0636(7) 1.0083(12) 0.5116(9) 0.157(8) Uani 0.5 1 d D U . A 1
F1 F -0.0369(15) 1.0144(14) 0.5235(8) 0.188(12) Uani 0.5 1 d D U . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 Ni2 3.0164(19) . ?
Ni1 Ni3 3.049(2) . ?
Ni1 Ni4 3.0188(19) . ?
Ni1 O1 2.029(7) . ?
Ni1 O2 2.003(7) . ?
Ni1 O3 2.027(7) . ?
Ni1 O24 2.071(8) . ?
Ni1 O25 2.100(7) . ?
Ni1 O26 2.087(8) . ?
Ni2 Ni3 3.092(2) . ?
Ni2 Ni4 3.139(2) . ?
Ni2 O1 2.099(7) . ?
Ni2 O2 2.047(7) . ?
Ni2 O4 2.037(7) . ?
Ni2 O12 2.059(7) . ?
Ni2 O13 1.996(8) . ?
Ni2 N8 2.074(8) . ?
Ni3 Ni4 3.134(2) . ?
Ni3 O2 2.051(7) . ?
Ni3 O3 2.061(7) . ?
Ni3 O4 2.086(7) . ?
Ni3 O16 2.044(8) . ?
Ni3 O17 1.979(7) . ?
Ni3 N12 2.089(9) . ?
Ni4 O1 2.053(7) . ?
Ni4 O3 2.063(6) . ?
Ni4 O4 2.071(7) . ?
Ni4 O5 2.038(7) . ?
Ni4 O23 2.038(7) . ?
Ni4 N4 2.090(8) . ?
Ni5 Ni6 3.024(2) . ?
Ni5 Ni7 3.127(2) . ?
Ni5 Ni8 3.1157(19) . ?
Ni5 O6 2.073(7) . ?
Ni5 O8 2.049(7) . ?
Ni5 O9 2.066(7) . ?
Ni5 O21 2.051(7) . ?
Ni5 O22 1.976(8) . ?
Ni5 N2 2.081(8) . ?
Ni6 Ni7 3.011(2) . ?
Ni6 Ni8 3.040(2) . ?
Ni6 O6 2.005(7) . ?
Ni6 O7 2.024(7) . ?
Ni6 O9 2.020(7) . ?
Ni6 O18 2.093(7) . ?
Ni6 O19 2.107(7) . ?
Ni6 O20 2.070(8) . ?
Ni7 Ni8 3.1315(19) . ?
Ni7 O6 2.041(7) . ?
Ni7 O7 2.056(7) . ?
Ni7 O8 2.094(7) . ?
Ni7 O14 2.056(7) . ?
Ni7 O15 2.008(7) . ?
Ni7 N9 2.084(8) . ?
Ni8 O7 2.049(7) . ?
Ni8 O8 2.084(6) . ?
Ni8 O9 2.052(7) . ?
Ni8 O10 2.048(7) . ?
Ni8 O11 2.007(7) . ?
Ni8 N5 2.080(8) . ?
O1 C78 1.419(12) . ?
O2 C77 1.447(11) . ?
O3 C76 1.424(10) . ?
O5 C1 1.256(11) . ?
O6 C57 1.437(13) . ?
O7 C56 1.454(11) . ?
O9 C7 1.422(11) . ?
O10 C8 1.253(12) . ?
O11 C15 1.318(12) . ?
O12 C25 1.253(12) . ?
O13 C27 1.296(12) . ?
O14 C32 1.266(12) . ?
O15 C39 1.323(12) . ?
O16 C49 1.235(13) . ?
O17 C51 1.346(13) . ?
O18 H18A 0.9613 . ?
O18 H18B 0.9713 . ?
O19 H19A 0.9681 . ?
O19 H19B 0.9596 . ?
O20 H20A 0.8687 . ?
O20 H20B 0.8678 . ?
O21 C58 1.284(12) . ?
O22 C65 1.322(12) . ?
O23 C71 1.338(11) . ?
O24 H24A 0.8749 . ?
O24 H24B 0.8701 . ?
O25 H25A 0.8981 . ?
O25 H25B 0.8933 . ?
O26 H26A 0.8576 . ?
O26 H26B 0.8597 . ?
N1 H1 0.8590 . ?
N1 C1 1.317(13) . ?
N1 C2 1.451(13) . ?
N2 H2A 0.8903 . ?
N2 H2B 0.8903 . ?
N2 C6 1.475(11) . ?
N3 H3 0.8602 . ?
N3 C8 1.348(14) . ?
N3 C9 1.404(14) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8877 . ?
N4 C13 1.430(13) . ?
N5 H5A 0.8894 . ?
N5 H5B 0.8910 . ?
N5 C20 1.484(12) . ?
N6 H6 0.8612 . ?
N6 C24 1.447(14) . ?
N6 C25 1.346(14) . ?
N7 H7 0.8589 . ?
N7 C32 1.341(14) . ?
N7 C33 1.429(14) . ?
N8 H8A 0.8913 . ?
N8 H8B 0.8904 . ?
N8 C37 1.450(11) . ?
N9 H9A 0.8914 . ?
N9 H9B 0.8899 . ?
N9 C44 1.468(13) . ?
N10 H10 0.8600 . ?
N10 C48 1.428(18) . ?
N10 C49 1.343(16) . ?
N11 H11 0.8602 . ?
N11 C58 1.339(15) . ?
N11 C59 1.439(17) . ?
N12 H12A 0.8896 . ?
N12 H12B 0.8891 . ?
N12 C63 1.462(13) . ?
C1 C70 1.497(15) . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C2 C3 1.486(14) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.546(14) . ?
C4 H4C 0.9700 . ?
C4 H4D 0.9700 . ?
C4 C5 1.550(14) . ?
C5 H5C 0.9700 . ?
C5 H5D 0.9700 . ?
C5 C6 1.523(14) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C14 1.492(14) . ?
C9 H9C 0.9700 . ?
C9 H9D 0.9700 . ?
C9 C10 1.444(15) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.524(15) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.532(16) . ?
C12 H12C 0.9700 . ?
C12 H12D 0.9700 . ?
C12 C13 1.487(14) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.415(15) . ?
C14 C19 1.348(14) . ?
C15 C16 1.411(14) . ?
C16 H16 0.9300 . ?
C16 C17 1.382(15) . ?
C17 H17 0.9300 . ?
C17 C18 1.384(17) . ?
C18 H18 0.9300 . ?
C18 C19 1.406(15) . ?
C19 H19 0.9300 . ?
C20 H20C 0.9700 . ?
C20 H20D 0.9700 . ?
C20 C21 1.511(15) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.522(14) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.530(14) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.517(14) . ?
C24 H24C 0.9700 . ?
C24 H24D 0.9700 . ?
C25 C26 1.472(15) . ?
C26 C27 1.408(15) . ?
C26 C31 1.409(14) . ?
C27 C28 1.415(15) . ?
C28 H28 0.9300 . ?
C28 C29 1.397(15) . ?
C29 H29 0.9300 . ?
C29 C30 1.344(16) . ?
C30 H30 0.9300 . ?
C30 C31 1.377(15) . ?
C31 H31 0.9300 . ?
C32 C38 1.491(16) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.504(15) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.523(15) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.511(14) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.495(14) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.379(16) . ?
C38 C43 1.396(15) . ?
C39 C40 1.423(16) . ?
C40 H40 0.9300 . ?
C40 C41 1.397(15) . ?
C41 H41 0.9300 . ?
C41 C42 1.375(17) . ?
C42 H42 0.9300 . ?
C42 C43 1.363(17) . ?
C43 H43 0.9300 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.540(16) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.524(19) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.527(19) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.427(15) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.514(16) . ?
C50 C51 1.391(16) . ?
C50 C55 1.395(16) . ?
C51 C52 1.426(15) . ?
C52 H52 0.9300 . ?
C52 C53 1.362(16) . ?
C53 H53 0.9300 . ?
C53 C54 1.398(18) . ?
C54 H54 0.9300 . ?
C54 C55 1.340(16) . ?
C55 H55 0.9300 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 C64 1.435(17) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.527(19) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 C61 1.43(2) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.543(19) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.484(18) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 C65 1.438(16) . ?
C64 C69 1.459(15) . ?
C65 C66 1.392(16) . ?
C66 H66 0.9300 . ?
C66 C67 1.364(15) . ?
C67 H67 0.9300 . ?
C67 C68 1.43(2) . ?
C68 H68 0.9300 . ?
C68 C69 1.346(19) . ?
C69 H69 0.9300 . ?
C70 C71 1.410(14) . ?
C70 C75 1.378(14) . ?
C71 C72 1.401(14) . ?
C72 H72 0.9300 . ?
C72 C73 1.389(13) . ?
C73 H73 0.9300 . ?
C73 C74 1.408(16) . ?
C74 H74 0.9300 . ?
C74 C75 1.363(15) . ?
C75 H75 0.9300 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
Ni9 Ni10 3.025(2) . ?
Ni9 Ni11 3.033(2) . ?
Ni9 Ni12 3.043(2) . ?
Ni9 O27 1.998(7) . ?
Ni9 O28 2.001(7) . ?
Ni9 O29 2.020(7) . ?
Ni9 O37 2.073(7) . ?
Ni9 O38 2.124(8) . ?
Ni9 O39 2.091(7) . ?
Ni10 Ni11 3.115(2) . ?
Ni10 Ni12 3.096(2) . ?
Ni10 O27 2.052(7) . ?
Ni10 O28 2.069(7) . ?
Ni10 O30 2.051(7) . ?
Ni10 O35 2.014(7) . ?
Ni10 O36 1.995(7) . ?
Ni10 N16 2.092(9) 3_556 ?
Ni11 Ni12 3.1119(19) . ?
Ni11 O28 2.041(7) . ?
Ni11 O29 2.061(6) . ?
Ni11 O30 2.078(7) . ?
Ni11 O33 2.050(7) . ?
Ni11 O34 1.998(7) . ?
Ni11 N14 2.077(8) 3_556 ?
Ni12 O27 2.071(7) . ?
Ni12 O29 2.042(7) . ?
Ni12 O30 2.062(7) . ?
Ni12 O31 2.034(7) . ?
Ni12 O32 1.988(7) . ?
Ni12 N18 2.067(9) 3_556 ?
O27 C117 1.436(11) . ?
O28 C104 1.469(13) . ?
O29 C91 1.429(11) . ?
O31 C79 1.248(12) . ?
O32 C86 1.313(12) . ?
O33 C92 1.267(12) . ?
O34 C99 1.326(11) . ?
O35 C105 1.278(12) . ?
O36 C112 1.308(12) . ?
O37 H37C 0.9960 . ?
O37 H37D 1.0014 . ?
O38 H38A 0.9043 . ?
O38 H38B 0.9036 . ?
O39 H39A 0.9761 . ?
O39 H39B 0.9811 . ?
N13 H13 0.8580 . ?
N13 C79 1.350(14) . ?
N13 C80 1.472(14) . ?
N14 Ni11 2.077(8) 3_556 ?
N14 H14A 0.8889 . ?
N14 H14B 0.8884 . ?
N14 C84 1.345(14) . ?
N15 H15 0.8609 . ?
N15 C92 1.342(15) . ?
N15 C93 1.429(16) . ?
N16 Ni10 2.092(9) 3_556 ?
N16 H16A 0.8896 . ?
N16 H16B 0.8895 . ?
N16 C97 1.481(12) . ?
N17 H17A 0.8612 . ?
N17 C105 1.346(14) . ?
N17 C106 1.439(14) . ?
N18 Ni12 2.067(9) 3_556 ?
N18 H18C 0.8922 . ?
N18 H18D 0.8902 . ?
N18 C110 1.485(13) . ?
C79 C85 1.473(15) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C80 C81 1.469(17) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 C82 1.485(16) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 C83 1.545(17) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 C84 1.488(16) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C85 C86 1.449(14) . ?
C85 C90 1.486(15) . ?
C86 C87 1.389(14) . ?
C87 H87 0.9300 . ?
C87 C88 1.344(14) . ?
C88 H88 0.9300 . ?
C88 C89 1.349(16) . ?
C89 H89 0.9300 . ?
C89 C90 1.288(16) . ?
C90 H90 0.9300 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 C98 1.466(17) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C93 C94 1.525(17) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C94 C95 1.525(16) . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C95 C96 1.545(15) . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C96 C97 1.514(16) . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C98 C99 1.429(16) . ?
C98 C103 1.385(15) . ?
C99 C100 1.417(17) . ?
C100 H100 0.9300 . ?
C100 C101 1.389(16) . ?
C101 H101 0.9300 . ?
C101 C102 1.365(19) . ?
C102 H102 0.9300 . ?
C102 C103 1.305(19) . ?
C103 H103 0.9300 . ?
C104 H10C 0.9600 . ?
C104 H10D 0.9600 . ?
C104 H10E 0.9600 . ?
C105 C111 1.506(16) . ?
C106 H10F 0.9700 . ?
C106 H10G 0.9700 . ?
C106 C107 1.514(15) . ?
C107 H10H 0.9700 . ?
C107 H10I 0.9700 . ?
C107 C108 1.502(16) . ?
C108 H10J 0.9700 . ?
C108 H10K 0.9700 . ?
C108 C109 1.516(15) . ?
C109 H10L 0.9700 . ?
C109 H10M 0.9700 . ?
C109 C110 1.527(15) . ?
C110 H11C 0.9700 . ?
C110 H11D 0.9700 . ?
C111 C112 1.393(16) . ?
C111 C116 1.409(15) . ?
C112 C113 1.391(16) . ?
C113 H113 0.9300 . ?
C113 C114 1.358(16) . ?
C114 H114 0.9300 . ?
C114 C115 1.361(17) . ?
C115 H115 0.9300 . ?
C115 C116 1.380(17) . ?
C116 H116 0.9300 . ?
C117 H11E 0.9600 . ?
C117 H11F 0.9600 . ?
C117 H11G 0.9600 . ?
F5 B2 1.402(16) . ?
F6 B2 1.357(15) . ?
F7 B2 1.341(16) . ?
F8 B2 1.298(16) . ?
B1 F2 1.336(11) 3_576 ?
B1 F2 1.336(11) . ?
B1 F3 1.351(12) 3_576 ?
B1 F3 1.351(12) . ?
B1 F4 1.339(13) . ?
B1 F4 1.339(13) 3_576 ?
B1 F1 1.312(14) 3_576 ?
B1 F1 1.311(14) . ?
F2 F3 1.68(2) 3_576 ?
F2 F4 1.65(3) 3_576 ?
F3 F2 1.68(2) 3_576 ?
F3 F4 1.65(3) 3_576 ?
F4 F2 1.65(3) 3_576 ?
F4 F3 1.65(3) 3_576 ?

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
Ni2 Ni1 Ni3 61.30(5) . . ?
Ni2 Ni1 Ni4 62.68(5) . . ?
Ni4 Ni1 Ni3 62.19(5) . . ?
O1 Ni1 Ni2 44.0(2) . . ?
O1 Ni1 Ni3 87.9(2) . . ?
O1 Ni1 Ni4 42.6(2) . . ?
O1 Ni1 O24 173.4(3) . . ?
O1 Ni1 O25 86.4(3) . . ?
O1 Ni1 O26 89.5(3) . . ?
O2 Ni1 Ni2 42.41(19) . . ?
O2 Ni1 Ni3 41.8(2) . . ?
O2 Ni1 Ni4 87.9(2) . . ?
O2 Ni1 O1 85.9(3) . . ?
O2 Ni1 O3 83.7(3) . . ?
O2 Ni1 O24 89.5(3) . . ?
O2 Ni1 O25 171.0(3) . . ?
O2 Ni1 O26 88.9(3) . . ?
O3 Ni1 Ni2 87.38(19) . . ?
O3 Ni1 Ni3 42.2(2) . . ?
O3 Ni1 Ni4 42.90(18) . . ?
O3 Ni1 O1 85.1(3) . . ?
O3 Ni1 O24 89.7(3) . . ?
O3 Ni1 O25 91.0(3) . . ?
O3 Ni1 O26 171.1(3) . . ?
O24 Ni1 Ni2 131.9(2) . . ?
O24 Ni1 Ni3 85.5(2) . . ?
O24 Ni1 Ni4 132.5(2) . . ?
O24 Ni1 O25 97.8(3) . . ?
O24 Ni1 O26 95.2(3) . . ?
O25 Ni1 Ni2 130.3(2) . . ?
O25 Ni1 Ni3 133.2(2) . . ?
O25 Ni1 Ni4 83.3(2) . . ?
O26 Ni1 Ni2 83.8(2) . . ?
O26 Ni1 Ni3 130.7(2) . . ?
O26 Ni1 Ni4 132.1(2) . . ?
O26 Ni1 O25 95.6(3) . . ?
Ni1 Ni2 Ni3 59.86(5) . . ?
Ni1 Ni2 Ni4 58.70(4) . . ?
Ni3 Ni2 Ni4 60.38(4) . . ?
O1 Ni2 Ni1 42.2(2) . . ?
O1 Ni2 Ni3 85.5(2) . . ?
O1 Ni2 Ni4 40.3(2) . . ?
O2 Ni2 Ni1 41.3(2) . . ?
O2 Ni2 Ni3 41.0(2) . . ?
O2 Ni2 Ni4 83.91(19) . . ?
O2 Ni2 O1 83.0(3) . . ?
O2 Ni2 O12 176.9(3) . . ?
O2 Ni2 N8 94.1(3) . . ?
O4 Ni2 Ni1 83.37(19) . . ?
O4 Ni2 Ni3 42.01(19) . . ?
O4 Ni2 Ni4 40.6(2) . . ?
O4 Ni2 O1 80.6(3) . . ?
O4 Ni2 O2 82.2(3) . . ?
O4 Ni2 O12 98.7(3) . . ?
O4 Ni2 N8 89.5(3) . . ?
O12 Ni2 Ni1 135.8(2) . . ?
O12 Ni2 Ni3 140.3(2) . . ?
O12 Ni2 Ni4 94.84(19) . . ?
O12 Ni2 O1 94.2(3) . . ?
O12 Ni2 N8 88.8(3) . . ?
O13 Ni2 Ni1 85.2(2) . . ?
O13 Ni2 Ni3 131.4(2) . . ?
O13 Ni2 Ni4 129.9(2) . . ?
O13 Ni2 O1 89.6(3) . . ?
O13 Ni2 O2 90.4(3) . . ?
O13 Ni2 O4 168.4(3) . . ?
O13 Ni2 O12 88.3(3) . . ?
O13 Ni2 N8 100.1(3) . . ?
N8 Ni2 Ni1 135.4(2) . . ?
N8 Ni2 Ni3 86.0(2) . . ?
N8 Ni2 Ni4 129.9(2) . . ?
N8 Ni2 O1 170.0(3) . . ?
Ni1 Ni3 Ni2 58.83(5) . . ?
Ni1 Ni3 Ni4 58.44(5) . . ?
Ni2 Ni3 Ni4 60.55(5) . . ?
O2 Ni3 Ni1 40.6(2) . . ?
O2 Ni3 Ni2 40.96(19) . . ?
O2 Ni3 Ni4 84.0(2) . . ?
O2 Ni3 O3 81.7(3) . . ?
O2 Ni3 O4 81.0(3) . . ?
O2 Ni3 N12 168.0(3) . . ?
O3 Ni3 Ni1 41.34(19) . . ?
O3 Ni3 Ni2 84.77(19) . . ?
O3 Ni3 Ni4 40.58(18) . . ?
O3 Ni3 O4 80.9(3) . . ?
O3 Ni3 N12 95.9(3) . . ?
O4 Ni3 Ni1 81.8(2) . . ?
O4 Ni3 Ni2 40.81(19) . . ?
O4 Ni3 Ni4 40.89(19) . . ?
O4 Ni3 N12 87.0(3) . . ?
O16 Ni3 Ni1 134.5(2) . . ?
O16 Ni3 Ni2 93.2(2) . . ?
O16 Ni3 Ni4 140.8(2) . . ?
O16 Ni3 O2 94.3(3) . . ?
O16 Ni3 O3 175.7(3) . . ?
O16 Ni3 O4 100.1(3) . . ?
O16 Ni3 N12 88.4(3) . . ?
O17 Ni3 Ni1 85.4(2) . . ?
O17 Ni3 Ni2 130.3(2) . . ?
O17 Ni3 Ni4 130.0(2) . . ?
O17 Ni3 O2 89.4(3) . . ?
O17 Ni3 O3 89.5(3) . . ?
O17 Ni3 O4 167.2(3) . . ?
O17 Ni3 O16 89.0(3) . . ?
O17 Ni3 N12 102.4(3) . . ?
N12 Ni3 Ni1 136.9(2) . . ?
N12 Ni3 Ni2 127.2(2) . . ?
N12 Ni3 Ni4 86.5(2) . . ?
Ni1 Ni4 Ni2 58.62(4) . . ?
Ni1 Ni4 Ni3 59.37(5) . . ?
Ni3 Ni4 Ni2 59.07(4) . . ?
O1 Ni4 Ni1 42.0(2) . . ?
O1 Ni4 Ni2 41.4(2) . . ?
O1 Ni4 Ni3 85.2(2) . . ?
O1 Ni4 O3 83.5(3) . . ?
O1 Ni4 O4 80.9(3) . . ?
O1 Ni4 N4 90.9(3) . . ?
O3 Ni4 Ni1 41.96(19) . . ?
O3 Ni4 Ni2 83.51(18) . . ?
O3 Ni4 Ni3 40.53(19) . . ?
O3 Ni4 O4 81.2(3) . . ?
O3 Ni4 N4 170.5(3) . . ?
O4 Ni4 Ni1 82.77(19) . . ?
O4 Ni4 Ni2 39.76(19) . . ?
O4 Ni4 Ni3 41.25(18) . . ?
O4 Ni4 N4 90.4(3) . . ?
O5 Ni4 Ni1 133.01(19) . . ?
O5 Ni4 Ni2 135.5(2) . . ?
O5 Ni4 Ni3 89.13(19) . . ?
O5 Ni4 O1 174.1(3) . . ?
O5 Ni4 O3 91.2(3) . . ?
O5 Ni4 O4 95.8(3) . . ?
O5 Ni4 N4 93.9(3) . . ?
O23 Ni4 Ni1 87.6(2) . . ?
O23 Ni4 Ni2 134.4(2) . . ?
O23 Ni4 Ni3 131.0(2) . . ?
O23 Ni4 O1 93.0(3) . . ?
O23 Ni4 O3 90.6(3) . . ?
O23 Ni4 O4 170.2(3) . . ?
O23 Ni4 O5 89.6(3) . . ?
O23 Ni4 N4 97.4(3) . . ?
N4 Ni4 Ni1 132.9(2) . . ?
N4 Ni4 Ni2 87.2(2) . . ?
N4 Ni4 Ni3 131.5(3) . . ?
Ni6 Ni5 Ni7 58.59(4) . . ?
Ni6 Ni5 Ni8 59.34(5) . . ?
Ni8 Ni5 Ni7 60.21(4) . . ?
O6 Ni5 Ni6 41.3(2) . . ?
O6 Ni5 Ni7 40.1(2) . . ?
O6 Ni5 Ni8 84.4(2) . . ?
O6 Ni5 N2 169.3(3) . . ?
O8 Ni5 Ni6 83.45(19) . . ?
O8 Ni5 Ni7 41.52(19) . . ?
O8 Ni5 Ni8 41.49(18) . . ?
O8 Ni5 O6 81.2(3) . . ?
O8 Ni5 O9 81.6(3) . . ?
O8 Ni5 O21 98.2(3) . . ?
O8 Ni5 N2 88.2(3) . . ?
O9 Ni5 Ni6 41.7(2) . . ?
O9 Ni5 Ni7 84.09(18) . . ?
O9 Ni5 Ni8 40.66(19) . . ?
O9 Ni5 O6 82.4(3) . . ?
O9 Ni5 N2 94.6(3) . . ?
O21 Ni5 Ni6 135.1(2) . . ?
O21 Ni5 Ni7 93.6(2) . . ?
O21 Ni5 Ni8 139.5(2) . . ?
O21 Ni5 O6 94.3(3) . . ?
O21 Ni5 O9 176.8(3) . . ?
O21 Ni5 N2 88.6(3) . . ?
O22 Ni5 Ni6 85.8(2) . . ?
O22 Ni5 Ni7 129.9(2) . . ?
O22 Ni5 Ni8 131.9(2) . . ?
O22 Ni5 O6 89.8(3) . . ?
O22 Ni5 O8 169.1(3) . . ?
O22 Ni5 O9 91.3(3) . . ?
O22 Ni5 O21 88.5(3) . . ?
O22 Ni5 N2 100.6(3) . . ?
N2 Ni5 Ni6 136.2(2) . . ?
N2 Ni5 Ni7 129.5(2) . . ?
N2 Ni5 Ni8 86.8(2) . . ?
Ni5 Ni6 Ni8 61.83(5) . . ?
Ni7 Ni6 Ni5 62.41(5) . . ?
Ni7 Ni6 Ni8 62.32(5) . . ?
O6 Ni6 Ni5 43.0(2) . . ?
O6 Ni6 Ni7 42.4(2) . . ?
O6 Ni6 Ni8 87.5(2) . . ?
O6 Ni6 O7 84.7(3) . . ?
O6 Ni6 O9 85.3(3) . . ?
O6 Ni6 O18 172.1(3) . . ?
O6 Ni6 O19 88.5(3) . . ?
O6 Ni6 O20 87.7(3) . . ?
O7 Ni6 Ni5 87.28(19) . . ?
O7 Ni6 Ni7 42.8(2) . . ?
O7 Ni6 Ni8 42.03(19) . . ?
O7 Ni6 O18 88.3(3) . . ?
O7 Ni6 O19 170.6(3) . . ?
O7 Ni6 O20 92.3(3) . . ?
O9 Ni6 Ni5 42.84(19) . . ?
O9 Ni6 Ni7 88.0(2) . . ?
O9 Ni6 Ni8 42.1(2) . . ?
O9 Ni6 O7 83.8(3) . . ?
O9 Ni6 O18 90.3(3) . . ?
O9 Ni6 O19 89.3(3) . . ?
O9 Ni6 O20 172.3(3) . . ?
O18 Ni6 Ni5 133.2(2) . . ?
O18 Ni6 Ni7 131.0(2) . . ?
O18 Ni6 Ni8 84.8(2) . . ?
O18 Ni6 O19 98.1(3) . . ?
O19 Ni6 Ni5 83.3(2) . . ?
O19 Ni6 Ni7 130.8(2) . . ?
O19 Ni6 Ni8 131.4(2) . . ?
O20 Ni6 Ni5 130.6(2) . . ?
O20 Ni6 Ni7 84.6(2) . . ?
O20 Ni6 Ni8 134.3(2) . . ?
O20 Ni6 O18 96.2(3) . . ?
O20 Ni6 O19 93.9(3) . . ?
Ni5 Ni7 Ni8 59.71(4) . . ?
Ni6 Ni7 Ni5 59.00(4) . . ?
Ni6 Ni7 Ni8 59.29(5) . . ?
O6 Ni7 Ni5 40.9(2) . . ?
O6 Ni7 Ni6 41.4(2) . . ?
O6 Ni7 Ni8 84.5(2) . . ?
O6 Ni7 O7 82.9(3) . . ?
O6 Ni7 O8 80.9(3) . . ?
O6 Ni7 O14 176.7(3) . . ?
O6 Ni7 N9 93.8(3) . . ?
O7 Ni7 Ni5 83.99(18) . . ?
O7 Ni7 Ni6 42.01(19) . . ?
O7 Ni7 Ni8 40.20(19) . . ?
O7 Ni7 O8 81.0(3) . . ?
O7 Ni7 N9 170.2(3) . . ?
O8 Ni7 Ni5 40.44(19) . . ?
O8 Ni7 Ni6 83.08(19) . . ?
O8 Ni7 Ni8 41.32(18) . . ?
O14 Ni7 Ni5 138.5(2) . . ?
O14 Ni7 Ni6 135.3(2) . . ?
O14 Ni7 Ni8 92.7(2) . . ?
O14 Ni7 O7 93.8(3) . . ?
O14 Ni7 O8 98.2(3) . . ?
O14 Ni7 N9 89.3(3) . . ?
O15 Ni7 Ni5 132.1(2) . . ?
O15 Ni7 Ni6 85.6(2) . . ?
O15 Ni7 Ni8 130.1(2) . . ?
O15 Ni7 O6 91.2(3) . . ?
O15 Ni7 O7 89.9(3) . . ?
O15 Ni7 O8 168.6(3) . . ?
O15 Ni7 O14 89.2(3) . . ?
O15 Ni7 N9 99.4(3) . . ?
N9 Ni7 Ni5 87.5(2) . . ?
N9 Ni7 Ni6 135.3(3) . . ?
N9 Ni7 Ni8 130.5(2) . . ?
N9 Ni7 O8 89.4(3) . . ?
Ni5 Ni8 Ni7 60.08(5) . . ?
Ni6 Ni8 Ni5 58.84(5) . . ?
Ni6 Ni8 Ni7 58.39(5) . . ?
O7 Ni8 Ni5 84.40(19) . . ?
O7 Ni8 Ni6 41.39(19) . . ?
O7 Ni8 Ni7 40.37(19) . . ?
O7 Ni8 O8 81.4(3) . . ?
O7 Ni8 O9 82.3(3) . . ?
O7 Ni8 N5 95.2(3) . . ?
O8 Ni8 Ni5 40.64(19) . . ?
O8 Ni8 Ni6 82.5(2) . . ?
O8 Ni8 Ni7 41.56(18) . . ?
O9 Ni8 Ni5 41.01(19) . . ?
O9 Ni8 Ni6 41.29(19) . . ?
O9 Ni8 Ni7 84.2(2) . . ?
O9 Ni8 O8 81.1(3) . . ?
O9 Ni8 N5 165.5(3) . . ?
O10 Ni8 Ni5 94.3(2) . . ?
O10 Ni8 Ni6 134.0(2) . . ?
O10 Ni8 Ni7 142.38(19) . . ?
O10 Ni8 O7 174.8(3) . . ?
O10 Ni8 O8 100.9(3) . . ?
O10 Ni8 O9 93.4(3) . . ?
O10 Ni8 N5 89.6(3) . . ?
O11 Ni8 Ni5 130.7(2) . . ?
O11 Ni8 Ni6 85.1(2) . . ?
O11 Ni8 Ni7 129.6(2) . . ?
O11 Ni8 O7 89.2(3) . . ?
O11 Ni8 O8 167.6(3) . . ?
O11 Ni8 O9 89.7(3) . . ?
O11 Ni8 O10 87.8(3) . . ?
O11 Ni8 N5 104.6(3) . . ?
N5 Ni8 Ni5 124.6(2) . . ?
N5 Ni8 Ni6 136.0(2) . . ?
N5 Ni8 Ni7 84.7(2) . . ?
N5 Ni8 O8 84.4(3) . . ?
Ni1 O1 Ni2 93.9(3) . . ?
Ni1 O1 Ni4 95.4(3) . . ?
Ni4 O1 Ni2 98.2(3) . . ?
C78 O1 Ni1 125.3(7) . . ?
C78 O1 Ni2 118.0(6) . . ?
C78 O1 Ni4 119.8(6) . . ?
Ni1 O2 Ni2 96.3(3) . . ?
Ni1 O2 Ni3 97.5(3) . . ?
Ni2 O2 Ni3 98.0(3) . . ?
C77 O2 Ni1 123.4(7) . . ?
C77 O2 Ni2 118.1(6) . . ?
C77 O2 Ni3 118.3(7) . . ?
Ni1 O3 Ni3 96.5(3) . . ?
Ni1 O3 Ni4 95.1(3) . . ?
Ni3 O3 Ni4 98.9(3) . . ?
C76 O3 Ni1 122.5(6) . . ?
C76 O3 Ni3 116.4(6) . . ?
C76 O3 Ni4 121.8(6) . . ?
Ni2 O4 Ni3 97.2(3) . . ?
Ni2 O4 Ni4 99.7(3) . . ?
Ni4 O4 Ni3 97.9(3) . . ?
C1 O5 Ni4 126.7(7) . . ?
Ni6 O6 Ni5 95.7(3) . . ?
Ni6 O6 Ni7 96.2(3) . . ?
Ni7 O6 Ni5 99.0(3) . . ?
C57 O6 Ni5 118.0(6) . . ?
C57 O6 Ni6 123.2(7) . . ?
C57 O6 Ni7 119.4(7) . . ?
Ni6 O7 Ni7 95.1(3) . . ?
Ni6 O7 Ni8 96.6(3) . . ?
Ni8 O7 Ni7 99.4(3) . . ?
C56 O7 Ni6 121.6(6) . . ?
C56 O7 Ni7 119.2(6) . . ?
C56 O7 Ni8 119.4(6) . . ?
Ni5 O8 Ni7 98.0(3) . . ?
Ni5 O8 Ni8 97.9(3) . . ?
Ni8 O8 Ni7 97.1(3) . . ?
Ni6 O9 Ni5 95.5(3) . . ?
Ni6 O9 Ni8 96.6(3) . . ?
Ni8 O9 Ni5 98.3(3) . . ?
C7 O9 Ni5 118.5(6) . . ?
C7 O9 Ni6 122.6(6) . . ?
C7 O9 Ni8 119.7(7) . . ?
C8 O10 Ni8 128.2(7) . . ?
C15 O11 Ni8 128.7(7) . . ?
C25 O12 Ni2 123.6(7) . . ?
C27 O13 Ni2 128.4(7) . . ?
C32 O14 Ni7 124.7(7) . . ?
C39 O15 Ni7 127.2(8) . . ?
C49 O16 Ni3 124.7(7) . . ?
C51 O17 Ni3 128.1(7) . . ?
Ni6 O18 H18A 114.4 . . ?
Ni6 O18 H18B 117.2 . . ?
H18A O18 H18B 97.7 . . ?
Ni6 O19 H19A 116.6 . . ?
Ni6 O19 H19B 115.6 . . ?
H19A O19 H19B 97.6 . . ?
Ni6 O20 H20A 111.1 . . ?
Ni6 O20 H20B 109.6 . . ?
H20A O20 H20B 103.3 . . ?
C58 O21 Ni5 127.9(8) . . ?
C65 O22 Ni5 130.6(8) . . ?
C71 O23 Ni4 124.1(7) . . ?
Ni1 O24 H24A 111.3 . . ?
Ni1 O24 H24B 110.2 . . ?
H24A O24 H24B 102.9 . . ?
Ni1 O25 H25A 112.7 . . ?
Ni1 O25 H25B 111.0 . . ?
H25A O25 H25B 101.7 . . ?
Ni1 O26 H26A 108.8 . . ?
Ni1 O26 H26B 109.9 . . ?
H26A O26 H26B 104.1 . . ?
C1 N1 H1 118.9 . . ?
C1 N1 C2 122.0(9) . . ?
C2 N1 H1 119.0 . . ?
Ni5 N2 H2A 107.1 . . ?
Ni5 N2 H2B 107.4 . . ?
H2A N2 H2B 106.7 . . ?
C6 N2 Ni5 121.0(7) . . ?
C6 N2 H2A 106.2 . . ?
C6 N2 H2B 107.8 . . ?
C8 N3 H3 117.2 . . ?
C8 N3 C9 124.6(10) . . ?
C9 N3 H3 118.2 . . ?
Ni4 N4 H4A 108.2 . . ?
Ni4 N4 H4B 108.2 . . ?
H4A N4 H4B 107.4 . . ?
C13 N4 Ni4 116.2(6) . . ?
C13 N4 H4A 108.8 . . ?
C13 N4 H4B 107.7 . . ?
Ni8 N5 H5A 106.0 . . ?
Ni8 N5 H5B 105.5 . . ?
H5A N5 H5B 106.1 . . ?
C20 N5 Ni8 126.6(7) . . ?
C20 N5 H5A 105.7 . . ?
C20 N5 H5B 105.6 . . ?
C24 N6 H6 119.9 . . ?
C25 N6 H6 119.8 . . ?
C25 N6 C24 120.3(9) . . ?
C32 N7 H7 119.1 . . ?
C32 N7 C33 123.0(9) . . ?
C33 N7 H7 117.9 . . ?
Ni2 N8 H8A 106.8 . . ?
Ni2 N8 H8B 106.3 . . ?
H8A N8 H8B 106.5 . . ?
C37 N8 Ni2 122.9(7) . . ?
C37 N8 H8A 106.4 . . ?
C37 N8 H8B 107.0 . . ?
Ni7 N9 H9A 107.7 . . ?
Ni7 N9 H9B 107.3 . . ?
H9A N9 H9B 106.9 . . ?
C44 N9 Ni7 118.6(7) . . ?
C44 N9 H9A 108.4 . . ?
C44 N9 H9B 107.5 . . ?
C48 N10 H10 121.0 . . ?
C49 N10 H10 119.9 . . ?
C49 N10 C48 119.0(12) . . ?
C58 N11 H11 117.1 . . ?
C58 N11 C59 125.7(11) . . ?
C59 N11 H11 117.2 . . ?
Ni3 N12 H12A 106.9 . . ?
Ni3 N12 H12B 106.7 . . ?
H12A N12 H12B 106.6 . . ?
C63 N12 Ni3 122.1(7) . . ?
C63 N12 H12A 106.7 . . ?
C63 N12 H12B 107.1 . . ?
O5 C1 N1 120.6(10) . . ?
O5 C1 C70 121.5(9) . . ?
N1 C1 C70 117.8(9) . . ?
N1 C2 H2C 108.7 . . ?
N1 C2 H2D 108.7 . . ?
N1 C2 C3 114.4(9) . . ?
H2C C2 H2D 107.6 . . ?
C3 C2 H2C 108.7 . . ?
C3 C2 H2D 108.7 . . ?
C2 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
C2 C3 C4 109.6(9) . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
C3 C4 H4C 108.6 . . ?
C3 C4 H4D 108.6 . . ?
C3 C4 C5 114.7(8) . . ?
H4C C4 H4D 107.6 . . ?
C5 C4 H4C 108.6 . . ?
C5 C4 H4D 108.6 . . ?
C4 C5 H5C 109.4 . . ?
C4 C5 H5D 109.4 . . ?
H5C C5 H5D 108.0 . . ?
C6 C5 C4 111.0(8) . . ?
C6 C5 H5C 109.4 . . ?
C6 C5 H5D 109.4 . . ?
N2 C6 C5 114.5(9) . . ?
N2 C6 H6A 108.6 . . ?
N2 C6 H6B 108.6 . . ?
C5 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
O9 C7 H7A 109.5 . . ?
O9 C7 H7B 109.5 . . ?
O9 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O10 C8 N3 117.2(10) . . ?
O10 C8 C14 123.1(10) . . ?
N3 C8 C14 119.5(10) . . ?
N3 C9 H9C 108.9 . . ?
N3 C9 H9D 108.9 . . ?
N3 C9 C10 113.3(10) . . ?
H9C C9 H9D 107.7 . . ?
C10 C9 H9C 108.9 . . ?
C10 C9 H9D 108.9 . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
C9 C10 C11 112.2(10) . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C10 C11 H11A 108.8 . . ?
C10 C11 H11B 108.8 . . ?
C10 C11 C12 113.8(10) . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C11 C12 H12C 109.3 . . ?
C11 C12 H12D 109.3 . . ?
H12C C12 H12D 108.0 . . ?
C13 C12 C11 111.5(10) . . ?
C13 C12 H12C 109.3 . . ?
C13 C12 H12D 109.3 . . ?
N4 C13 C12 116.1(9) . . ?
N4 C13 H13A 108.3 . . ?
N4 C13 H13B 108.3 . . ?
C12 C13 H13A 108.3 . . ?
C12 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
C15 C14 C8 122.3(9) . . ?
C19 C14 C8 118.0(10) . . ?
C19 C14 C15 119.1(10) . . ?
O11 C15 C14 125.4(9) . . ?
O11 C15 C16 116.4(10) . . ?
C16 C15 C14 118.2(10) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(12) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.4 . . ?
C16 C17 C18 121.2(11) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 121.5 . . ?
C17 C18 C19 116.9(11) . . ?
C19 C18 H18 121.5 . . ?
C14 C19 C18 123.7(12) . . ?
C14 C19 H19 118.2 . . ?
C18 C19 H19 118.2 . . ?
N5 C20 H20C 108.6 . . ?
N5 C20 H20D 108.6 . . ?
N5 C20 C21 114.7(9) . . ?
H20C C20 H20D 107.6 . . ?
C21 C20 H20C 108.6 . . ?
C21 C20 H20D 108.6 . . ?
C20 C21 H21A 108.9 . . ?
C20 C21 H21B 108.9 . . ?
C20 C21 C22 113.5(8) . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
C21 C22 H22A 108.6 . . ?
C21 C22 H22B 108.6 . . ?
C21 C22 C23 114.7(8) . . ?
H22A C22 H22B 107.6 . . ?
C23 C22 H22A 108.6 . . ?
C23 C22 H22B 108.6 . . ?
C22 C23 H23A 109.6 . . ?
C22 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C24 C23 C22 110.4(8) . . ?
C24 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
N6 C24 C23 110.8(9) . . ?
N6 C24 H24C 109.5 . . ?
N6 C24 H24D 109.5 . . ?
C23 C24 H24C 109.5 . . ?
C23 C24 H24D 109.5 . . ?
H24C C24 H24D 108.1 . . ?
O12 C25 N6 117.8(10) . . ?
O12 C25 C26 124.3(10) . . ?
N6 C25 C26 117.9(9) . . ?
C27 C26 C25 121.5(10) . . ?
C27 C26 C31 118.3(11) . . ?
C31 C26 C25 120.1(10) . . ?
O13 C27 C26 125.6(11) . . ?
O13 C27 C28 116.3(10) . . ?
C26 C27 C28 118.1(10) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 C27 121.3(12) . . ?
C29 C28 H28 119.3 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.8(12) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.7(12) . . ?
C31 C30 H30 119.6 . . ?
C26 C31 H31 119.2 . . ?
C30 C31 C26 121.7(12) . . ?
C30 C31 H31 119.2 . . ?
O14 C32 N7 117.6(10) . . ?
O14 C32 C38 122.6(10) . . ?
N7 C32 C38 119.8(10) . . ?
N7 C33 H33A 109.2 . . ?
N7 C33 H33B 109.2 . . ?
N7 C33 C34 112.1(10) . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
C33 C34 H34A 109.7 . . ?
C33 C34 H34B 109.7 . . ?
C33 C34 C35 110.0(9) . . ?
H34A C34 H34B 108.2 . . ?
C35 C34 H34A 109.7 . . ?
C35 C34 H34B 109.7 . . ?
C34 C35 H35A 108.6 . . ?
C34 C35 H35B 108.6 . . ?
H35A C35 H35B 107.6 . . ?
C36 C35 C34 114.5(9) . . ?
C36 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
C35 C36 H36A 109.2 . . ?
C35 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
C37 C36 C35 112.3(9) . . ?
C37 C36 H36A 109.2 . . ?
C37 C36 H36B 109.2 . . ?
N8 C37 C36 114.0(9) . . ?
N8 C37 H37A 108.7 . . ?
N8 C37 H37B 108.7 . . ?
C36 C37 H37A 108.7 . . ?
C36 C37 H37B 108.7 . . ?
H37A C37 H37B 107.6 . . ?
C39 C38 C32 122.6(10) . . ?
C39 C38 C43 120.0(11) . . ?
C43 C38 C32 117.4(11) . . ?
O15 C39 C38 125.6(11) . . ?
O15 C39 C40 116.3(10) . . ?
C38 C39 C40 118.0(10) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.6(12) . . ?
C41 C40 H40 119.7 . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.7(13) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.8(11) . . ?
C43 C42 H42 120.1 . . ?
C38 C43 H43 119.1 . . ?
C42 C43 C38 121.8(12) . . ?
C42 C43 H43 119.1 . . ?
N9 C44 H44A 109.2 . . ?
N9 C44 H44B 109.2 . . ?
N9 C44 C45 112.0(10) . . ?
H44A C44 H44B 107.9 . . ?
C45 C44 H44A 109.2 . . ?
C45 C44 H44B 109.2 . . ?
C44 C45 H45A 109.3 . . ?
C44 C45 H45B 109.3 . . ?
H45A C45 H45B 108.0 . . ?
C46 C45 C44 111.6(11) . . ?
C46 C45 H45A 109.3 . . ?
C46 C45 H45B 109.3 . . ?
C45 C46 H46A 109.3 . . ?
C45 C46 H46B 109.3 . . ?
C45 C46 C47 111.8(15) . . ?
H46A C46 H46B 107.9 . . ?
C47 C46 H46A 109.3 . . ?
C47 C46 H46B 109.3 . . ?
C46 C47 H47A 108.2 . . ?
C46 C47 H47B 108.2 . . ?
H47A C47 H47B 107.4 . . ?
C48 C47 C46 116.3(14) . . ?
C48 C47 H47A 108.2 . . ?
C48 C47 H47B 108.2 . . ?
N10 C48 H48A 109.1 . . ?
N10 C48 H48B 109.1 . . ?
C47 C48 N10 112.7(14) . . ?
C47 C48 H48A 109.1 . . ?
C47 C48 H48B 109.1 . . ?
H48A C48 H48B 107.8 . . ?
O16 C49 N10 121.0(12) . . ?
O16 C49 C50 123.4(12) . . ?
N10 C49 C50 115.5(11) . . ?
C51 C50 C49 121.4(10) . . ?
C51 C50 C55 119.0(11) . . ?
C55 C50 C49 119.5(11) . . ?
O17 C51 C50 125.1(10) . . ?
O17 C51 C52 116.8(11) . . ?
C50 C51 C52 118.1(11) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 C51 120.8(13) . . ?
C53 C52 H52 119.6 . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 120.1(12) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 120.3 . . ?
C55 C54 C53 119.4(12) . . ?
C55 C54 H54 120.3 . . ?
C50 C55 H55 118.7 . . ?
C54 C55 C50 122.6(13) . . ?
C54 C55 H55 118.7 . . ?
O7 C56 H56A 109.5 . . ?
O7 C56 H56B 109.5 . . ?
O7 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O6 C57 H57A 109.5 . . ?
O6 C57 H57B 109.5 . . ?
O6 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O21 C58 N11 114.1(12) . . ?
O21 C58 C64 121.7(11) . . ?
N11 C58 C64 124.0(11) . . ?
N11 C59 H59A 107.6 . . ?
N11 C59 H59B 107.6 . . ?
N11 C59 C60 119.0(13) . . ?
H59A C59 H59B 107.0 . . ?
C60 C59 H59A 107.6 . . ?
C60 C59 H59B 107.6 . . ?
C59 C60 H60A 109.7 . . ?
C59 C60 H60B 109.7 . . ?
H60A C60 H60B 108.2 . . ?
C61 C60 C59 109.6(13) . . ?
C61 C60 H60A 109.7 . . ?
C61 C60 H60B 109.7 . . ?
C60 C61 H61A 111.2 . . ?
C60 C61 H61B 111.2 . . ?
C60 C61 C62 102.9(14) . . ?
H61A C61 H61B 109.1 . . ?
C62 C61 H61A 111.2 . . ?
C62 C61 H61B 111.2 . . ?
C61 C62 H62A 105.3 . . ?
C61 C62 H62B 105.3 . . ?
H62A C62 H62B 106.0 . . ?
C63 C62 C61 128.1(12) . . ?
C63 C62 H62A 105.3 . . ?
C63 C62 H62B 105.3 . . ?
N12 C63 C62 114.4(11) . . ?
N12 C63 H63A 108.7 . . ?
N12 C63 H63B 108.7 . . ?
C62 C63 H63A 108.7 . . ?
C62 C63 H63B 108.7 . . ?
H63A C63 H63B 107.6 . . ?
C58 C64 C65 127.1(11) . . ?
C58 C64 C69 117.9(12) . . ?
C65 C64 C69 114.8(12) . . ?
O22 C65 C64 120.6(11) . . ?
O22 C65 C66 118.8(11) . . ?
C66 C65 C64 120.5(11) . . ?
C65 C66 H66 118.9 . . ?
C67 C66 C65 122.2(13) . . ?
C67 C66 H66 118.9 . . ?
C66 C67 H67 120.3 . . ?
C66 C67 C68 119.4(14) . . ?
C68 C67 H67 120.3 . . ?
C67 C68 H68 120.4 . . ?
C69 C68 C67 119.3(13) . . ?
C69 C68 H68 120.4 . . ?
C64 C69 H69 118.3 . . ?
C68 C69 C64 123.5(14) . . ?
C68 C69 H69 118.3 . . ?
C71 C70 C1 121.6(9) . . ?
C75 C70 C1 118.2(10) . . ?
C75 C70 C71 119.8(10) . . ?
O23 C71 C70 125.9(10) . . ?
O23 C71 C72 116.0(9) . . ?
C72 C71 C70 118.1(9) . . ?
C71 C72 H72 119.3 . . ?
C73 C72 C71 121.4(11) . . ?
C73 C72 H72 119.3 . . ?
C72 C73 H73 120.5 . . ?
C72 C73 C74 119.0(11) . . ?
C74 C73 H73 120.5 . . ?
C73 C74 H74 120.2 . . ?
C75 C74 C73 119.7(11) . . ?
C75 C74 H74 120.2 . . ?
C70 C75 H75 119.0 . . ?
C74 C75 C70 122.0(11) . . ?
C74 C75 H75 119.0 . . ?
O3 C76 H76A 109.5 . . ?
O3 C76 H76B 109.5 . . ?
O3 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O2 C77 H77A 109.5 . . ?
O2 C77 H77B 109.5 . . ?
O2 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O1 C78 H78A 109.5 . . ?
O1 C78 H78B 109.5 . . ?
O1 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
Ni10 Ni9 Ni11 61.89(5) . . ?
Ni10 Ni9 Ni12 61.35(5) . . ?
Ni11 Ni9 Ni12 61.61(5) . . ?
O27 Ni9 Ni10 42.4(2) . . ?
O27 Ni9 Ni11 87.5(2) . . ?
O27 Ni9 Ni12 42.5(2) . . ?
O27 Ni9 O28 84.8(3) . . ?
O27 Ni9 O29 83.9(3) . . ?
O27 Ni9 O37 90.0(3) . . ?
O27 Ni9 O38 87.4(3) . . ?
O27 Ni9 O39 172.2(3) . . ?
O28 Ni9 Ni10 42.9(2) . . ?
O28 Ni9 Ni11 41.9(2) . . ?
O28 Ni9 Ni12 86.7(2) . . ?
O28 Ni9 O29 83.9(3) . . ?
O28 Ni9 O37 172.0(3) . . ?
O28 Ni9 O38 92.2(3) . . ?
O28 Ni9 O39 88.4(3) . . ?
O29 Ni9 Ni10 86.69(19) . . ?
O29 Ni9 Ni11 42.50(18) . . ?
O29 Ni9 Ni12 41.75(19) . . ?
O29 Ni9 O37 89.7(3) . . ?
O29 Ni9 O38 170.8(3) . . ?
O29 Ni9 O39 91.7(3) . . ?
O37 Ni9 Ni10 132.3(2) . . ?
O37 Ni9 Ni11 132.1(2) . . ?
O37 Ni9 Ni12 85.4(2) . . ?
O37 Ni9 O38 93.5(3) . . ?
O37 Ni9 O39 96.5(3) . . ?
O38 Ni9 Ni10 84.8(2) . . ?
O38 Ni9 Ni11 134.1(2) . . ?
O38 Ni9 Ni12 129.9(2) . . ?
O39 Ni9 Ni10 131.1(2) . . ?
O39 Ni9 Ni11 84.9(2) . . ?
O39 Ni9 Ni12 133.5(2) . . ?
O39 Ni9 O38 96.5(3) . . ?
Ni9 Ni10 Ni11 59.19(5) . . ?
Ni9 Ni10 Ni12 59.62(5) . . ?
Ni12 Ni10 Ni11 60.13(5) . . ?
O27 Ni10 Ni9 41.01(19) . . ?
O27 Ni10 Ni11 84.40(19) . . ?
O27 Ni10 Ni12 41.6(2) . . ?
O27 Ni10 O28 81.7(3) . . ?
O27 Ni10 N16 95.0(3) . 3_556 ?
O28 Ni10 Ni9 41.14(19) . . ?
O28 Ni10 Ni11 40.4(2) . . ?
O28 Ni10 Ni12 84.2(2) . . ?
O28 Ni10 N16 168.1(3) . 3_556 ?
O30 Ni10 Ni9 83.8(2) . . ?
O30 Ni10 Ni11 41.3(2) . . ?
O30 Ni10 Ni12 41.31(19) . . ?
O30 Ni10 O27 82.3(3) . . ?
O30 Ni10 O28 81.2(3) . . ?
O30 Ni10 N16 87.0(3) . 3_556 ?
O35 Ni10 Ni9 135.1(2) . . ?
O35 Ni10 Ni11 93.1(2) . . ?
O35 Ni10 Ni12 138.9(2) . . ?
O35 Ni10 O27 176.1(3) . . ?
O35 Ni10 O28 94.5(3) . . ?
O35 Ni10 O30 97.8(3) . . ?
O35 Ni10 N16 88.9(3) . 3_556 ?
O36 Ni10 Ni9 84.7(2) . . ?
O36 Ni10 Ni11 129.4(2) . . ?
O36 Ni10 Ni12 131.7(2) . . ?
O36 Ni10 O27 90.1(3) . . ?
O36 Ni10 O28 89.0(3) . . ?
O36 Ni10 O30 168.4(3) . . ?
O36 Ni10 O35 89.2(3) . . ?
O36 Ni10 N16 102.5(3) . 3_556 ?
N16 Ni10 Ni9 135.9(3) 3_556 . ?
N16 Ni10 Ni11 128.1(3) 3_556 . ?
N16 Ni10 Ni12 85.8(2) 3_556 . ?
Ni9 Ni11 Ni10 58.92(4) . . ?
Ni9 Ni11 Ni12 59.35(5) . . ?
Ni12 Ni11 Ni10 59.63(4) . . ?
O28 Ni11 Ni9 40.9(2) . . ?
O28 Ni11 Ni10 41.0(2) . . ?
O28 Ni11 Ni12 84.2(2) . . ?
O28 Ni11 O29 81.9(3) . . ?
O28 Ni11 O30 81.2(3) . . ?
O28 Ni11 O33 175.1(3) . . ?
O28 Ni11 N14 95.4(3) . 3_556 ?
O29 Ni11 Ni9 41.48(19) . . ?
O29 Ni11 Ni10 83.62(18) . . ?
O29 Ni11 Ni12 40.44(18) . . ?
O29 Ni11 O30 80.9(3) . . ?
O29 Ni11 N14 167.7(3) . 3_556 ?
O30 Ni11 Ni9 83.14(19) . . ?
O30 Ni11 Ni10 40.7(2) . . ?
O30 Ni11 Ni12 41.07(18) . . ?
O33 Ni11 Ni9 134.3(2) . . ?
O33 Ni11 Ni10 138.9(2) . . ?
O33 Ni11 Ni12 92.3(2) . . ?
O33 Ni11 O29 93.3(3) . . ?
O33 Ni11 O30 98.3(3) . . ?
O33 Ni11 N14 89.4(3) . 3_556 ?
O34 Ni11 Ni9 85.4(2) . . ?
O34 Ni11 Ni10 131.6(2) . . ?
O34 Ni11 Ni12 130.5(2) . . ?
O34 Ni11 O28 90.5(3) . . ?
O34 Ni11 O29 90.1(3) . . ?
O34 Ni11 O30 168.5(3) . . ?
O34 Ni11 O33 89.3(3) . . ?
O34 Ni11 N14 102.0(3) . 3_556 ?
N14 Ni11 Ni9 136.1(3) 3_556 . ?
N14 Ni11 Ni10 86.5(2) 3_556 . ?
N14 Ni11 Ni12 127.5(3) 3_556 . ?
N14 Ni11 O30 86.8(3) 3_556 . ?
Ni9 Ni12 Ni10 59.03(5) . . ?
Ni9 Ni12 Ni11 59.04(5) . . ?
Ni10 Ni12 Ni11 60.24(5) . . ?
O27 Ni12 Ni9 40.69(19) . . ?
O27 Ni12 Ni10 41.11(19) . . ?
O27 Ni12 Ni11 84.19(19) . . ?
O29 Ni12 Ni9 41.22(19) . . ?
O29 Ni12 Ni10 84.42(19) . . ?
O29 Ni12 Ni11 40.89(18) . . ?
O29 Ni12 O27 81.6(3) . . ?
O29 Ni12 O30 81.8(3) . . ?
O29 Ni12 N18 95.2(3) . 3_556 ?
O30 Ni12 Ni9 83.1(2) . . ?
O30 Ni12 Ni10 41.04(19) . . ?
O30 Ni12 Ni11 41.5(2) . . ?
O30 Ni12 O27 81.6(3) . . ?
O30 Ni12 N18 86.1(3) . 3_556 ?
O31 Ni12 Ni9 135.1(2) . . ?
O31 Ni12 Ni10 93.5(2) . . ?
O31 Ni12 Ni11 140.0(2) . . ?
O31 Ni12 O27 94.9(3) . . ?
O31 Ni12 O29 176.3(3) . . ?
O31 Ni12 O30 98.7(3) . . ?
O31 Ni12 N18 88.6(3) . 3_556 ?
O32 Ni12 Ni9 86.4(2) . . ?
O32 Ni12 Ni10 131.3(2) . . ?
O32 Ni12 Ni11 131.5(2) . . ?
O32 Ni12 O27 90.3(3) . . ?
O32 Ni12 O29 90.7(3) . . ?
O32 Ni12 O30 169.5(3) . . ?
O32 Ni12 O31 88.4(3) . . ?
O32 Ni12 N18 101.8(3) . 3_556 ?
N18 Ni12 Ni9 136.1(3) 3_556 . ?
N18 Ni12 Ni10 126.8(2) 3_556 . ?
N18 Ni12 Ni11 85.5(3) 3_556 . ?
N18 Ni12 O27 167.5(3) 3_556 . ?
Ni9 O27 Ni10 96.6(3) . . ?
Ni9 O27 Ni12 96.8(3) . . ?
Ni10 O27 Ni12 97.3(3) . . ?
C117 O27 Ni9 122.9(6) . . ?
C117 O27 Ni10 118.4(6) . . ?
C117 O27 Ni12 119.3(6) . . ?
Ni9 O28 Ni10 96.0(3) . . ?
Ni9 O28 Ni11 97.2(3) . . ?
Ni11 O28 Ni10 98.6(3) . . ?
C104 O28 Ni9 122.0(7) . . ?
C104 O28 Ni10 117.8(6) . . ?
C104 O28 Ni11 119.9(6) . . ?
Ni9 O29 Ni11 96.0(3) . . ?
Ni9 O29 Ni12 97.0(3) . . ?
Ni12 O29 Ni11 98.7(3) . . ?
C91 O29 Ni9 121.9(6) . . ?
C91 O29 Ni11 119.5(6) . . ?
C91 O29 Ni12 118.5(6) . . ?
Ni10 O30 Ni11 98.0(3) . . ?
Ni10 O30 Ni12 97.6(3) . . ?
Ni12 O30 Ni11 97.5(3) . . ?
C79 O31 Ni12 129.4(7) . . ?
C86 O32 Ni12 129.4(6) . . ?
C92 O33 Ni11 124.9(8) . . ?
C99 O34 Ni11 127.8(8) . . ?
C105 O35 Ni10 123.4(7) . . ?
C112 O36 Ni10 128.1(7) . . ?
Ni9 O37 H37C 116.2 . . ?
Ni9 O37 H37D 118.2 . . ?
H37C O37 H37D 96.3 . . ?
Ni9 O38 H38A 112.7 . . ?
Ni9 O38 H38B 111.9 . . ?
H38A O38 H38B 101.2 . . ?
Ni9 O39 H39A 115.0 . . ?
Ni9 O39 H39B 117.0 . . ?
H39A O39 H39B 97.5 . . ?
C79 N13 H13 118.0 . . ?
C79 N13 C80 122.7(10) . . ?
C80 N13 H13 119.3 . . ?
Ni11 N14 H14A 106.0 3_556 . ?
Ni11 N14 H14B 105.3 3_556 . ?
H14A N14 H14B 106.3 . . ?
C84 N14 Ni11 126.6(8) . 3_556 ?
C84 N14 H14A 104.7 . . ?
C84 N14 H14B 106.5 . . ?
C92 N15 H15 118.5 . . ?
C92 N15 C93 124.4(10) . . ?
C93 N15 H15 117.1 . . ?
Ni10 N16 H16A 106.8 3_556 . ?
Ni10 N16 H16B 106.5 3_556 . ?
H16A N16 H16B 106.5 . . ?
C97 N16 Ni10 123.8(8) . 3_556 ?
C97 N16 H16A 106.5 . . ?
C97 N16 H16B 105.7 . . ?
C105 N17 H17A 119.4 . . ?
C105 N17 C106 119.6(9) . . ?
C106 N17 H17A 121.0 . . ?
Ni12 N18 H18C 107.2 3_556 . ?
Ni12 N18 H18D 107.5 3_556 . ?
H18C N18 H18D 107.0 . . ?
C110 N18 Ni12 119.9(7) . 3_556 ?
C110 N18 H18C 106.7 . . ?
C110 N18 H18D 108.1 . . ?
O31 C79 N13 117.9(10) . . ?
O31 C79 C85 123.8(10) . . ?
N13 C79 C85 118.1(10) . . ?
N13 C80 H80A 109.3 . . ?
N13 C80 H80B 109.3 . . ?
H80A C80 H80B 107.9 . . ?
C81 C80 N13 111.7(10) . . ?
C81 C80 H80A 109.3 . . ?
C81 C80 H80B 109.3 . . ?
C80 C81 H81A 108.9 . . ?
C80 C81 H81B 108.9 . . ?
C80 C81 C82 113.3(11) . . ?
H81A C81 H81B 107.7 . . ?
C82 C81 H81A 108.9 . . ?
C82 C81 H81B 108.9 . . ?
C81 C82 H82A 108.9 . . ?
C81 C82 H82B 108.9 . . ?
C81 C82 C83 113.2(11) . . ?
H82A C82 H82B 107.7 . . ?
C83 C82 H82A 108.9 . . ?
C83 C82 H82B 108.9 . . ?
C82 C83 H83A 108.8 . . ?
C82 C83 H83B 108.8 . . ?
H83A C83 H83B 107.7 . . ?
C84 C83 C82 113.9(11) . . ?
C84 C83 H83A 108.8 . . ?
C84 C83 H83B 108.8 . . ?
N14 C84 C83 117.9(12) . . ?
N14 C84 H84A 107.8 . . ?
N14 C84 H84B 107.8 . . ?
C83 C84 H84A 107.8 . . ?
C83 C84 H84B 107.8 . . ?
H84A C84 H84B 107.2 . . ?
C79 C85 C90 123.5(10) . . ?
C86 C85 C79 121.8(9) . . ?
C86 C85 C90 114.4(10) . . ?
O32 C86 C85 124.4(9) . . ?
O32 C86 C87 119.7(10) . . ?
C87 C86 C85 115.9(10) . . ?
C86 C87 H87 117.7 . . ?
C88 C87 C86 124.5(11) . . ?
C88 C87 H87 117.7 . . ?
C87 C88 H88 119.4 . . ?
C87 C88 C89 121.2(11) . . ?
C89 C88 H88 119.4 . . ?
C88 C89 H89 120.5 . . ?
C90 C89 C88 119.1(12) . . ?
C90 C89 H89 120.5 . . ?
C85 C90 H90 117.7 . . ?
C89 C90 C85 124.7(12) . . ?
C89 C90 H90 117.7 . . ?
O29 C91 H91A 109.5 . . ?
O29 C91 H91B 109.5 . . ?
O29 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O33 C92 N15 117.2(11) . . ?
O33 C92 C98 124.3(11) . . ?
N15 C92 C98 118.4(10) . . ?
N15 C93 H93A 109.1 . . ?
N15 C93 H93B 109.1 . . ?
N15 C93 C94 112.7(11) . . ?
H93A C93 H93B 107.8 . . ?
C94 C93 H93A 109.1 . . ?
C94 C93 H93B 109.1 . . ?
C93 C94 H94A 109.8 . . ?
C93 C94 H94B 109.8 . . ?
C93 C94 C95 109.5(10) . . ?
H94A C94 H94B 108.2 . . ?
C95 C94 H94A 109.8 . . ?
C95 C94 H94B 109.8 . . ?
C94 C95 H95A 109.1 . . ?
C94 C95 H95B 109.1 . . ?
C94 C95 C96 112.5(10) . . ?
H95A C95 H95B 107.8 . . ?
C96 C95 H95A 109.1 . . ?
C96 C95 H95B 109.1 . . ?
C95 C96 H96A 109.4 . . ?
C95 C96 H96B 109.4 . . ?
H96A C96 H96B 108.0 . . ?
C97 C96 C95 111.0(9) . . ?
C97 C96 H96A 109.4 . . ?
C97 C96 H96B 109.4 . . ?
N16 C97 C96 114.5(10) . . ?
N16 C97 H97A 108.6 . . ?
N16 C97 H97B 108.6 . . ?
C96 C97 H97A 108.6 . . ?
C96 C97 H97B 108.6 . . ?
H97A C97 H97B 107.6 . . ?
C99 C98 C92 121.7(10) . . ?
C103 C98 C92 120.9(12) . . ?
C103 C98 C99 117.4(12) . . ?
O34 C99 C98 125.1(11) . . ?
O34 C99 C100 115.9(10) . . ?
C100 C99 C98 118.9(10) . . ?
C99 C100 H100 120.6 . . ?
C101 C100 C99 118.8(12) . . ?
C101 C100 H100 120.6 . . ?
C100 C101 H101 120.1 . . ?
C102 C101 C100 119.9(14) . . ?
C102 C101 H101 120.1 . . ?
C101 C102 H102 119.0 . . ?
C103 C102 C101 122.0(14) . . ?
C103 C102 H102 119.0 . . ?
C98 C103 H103 118.6 . . ?
C102 C103 C98 122.8(14) . . ?
C102 C103 H103 118.6 . . ?
O28 C104 H10C 109.5 . . ?
O28 C104 H10D 109.5 . . ?
O28 C104 H10E 109.5 . . ?
H10C C104 H10D 109.5 . . ?
H10C C104 H10E 109.5 . . ?
H10D C104 H10E 109.5 . . ?
O35 C105 N17 117.6(11) . . ?
O35 C105 C111 122.1(10) . . ?
N17 C105 C111 120.0(10) . . ?
N17 C106 H10F 109.5 . . ?
N17 C106 H10G 109.5 . . ?
N17 C106 C107 110.6(9) . . ?
H10F C106 H10G 108.1 . . ?
C107 C106 H10F 109.5 . . ?
C107 C106 H10G 109.5 . . ?
C106 C107 H10H 109.3 . . ?
C106 C107 H10I 109.3 . . ?
H10H C107 H10I 108.0 . . ?
C108 C107 C106 111.5(10) . . ?
C108 C107 H10H 109.3 . . ?
C108 C107 H10I 109.3 . . ?
C107 C108 H10J 108.4 . . ?
C107 C108 H10K 108.4 . . ?
C107 C108 C109 115.4(9) . . ?
H10J C108 H10K 107.5 . . ?
C109 C108 H10J 108.4 . . ?
C109 C108 H10K 108.4 . . ?
C108 C109 H10L 108.5 . . ?
C108 C109 H10M 108.5 . . ?
C108 C109 C110 114.9(9) . . ?
H10L C109 H10M 107.5 . . ?
C110 C109 H10L 108.5 . . ?
C110 C109 H10M 108.5 . . ?
N18 C110 C109 112.7(9) . . ?
N18 C110 H11C 109.1 . . ?
N18 C110 H11D 109.1 . . ?
C109 C110 H11C 109.1 . . ?
C109 C110 H11D 109.1 . . ?
H11C C110 H11D 107.8 . . ?
C112 C111 C105 122.4(10) . . ?
C112 C111 C116 121.1(11) . . ?
C116 C111 C105 116.5(11) . . ?
O36 C112 C111 124.4(11) . . ?
O36 C112 C113 119.0(11) . . ?
C113 C112 C111 116.5(11) . . ?
C112 C113 H113 118.7 . . ?
C114 C113 C112 122.6(13) . . ?
C114 C113 H113 118.7 . . ?
C113 C114 H114 119.8 . . ?
C113 C114 C115 120.4(13) . . ?
C115 C114 H114 119.8 . . ?
C114 C115 H115 120.0 . . ?
C114 C115 C116 120.0(12) . . ?
C116 C115 H115 120.0 . . ?
C111 C116 H116 120.5 . . ?
C115 C116 C111 119.0(12) . . ?
C115 C116 H116 120.5 . . ?
O27 C117 H11E 109.5 . . ?
O27 C117 H11F 109.5 . . ?
O27 C117 H11G 109.5 . . ?
H11E C117 H11F 109.5 . . ?
H11E C117 H11G 109.5 . . ?
H11F C117 H11G 109.5 . . ?
F6 B2 F5 109.4(11) . . ?
F7 B2 F5 108.8(11) . . ?
F7 B2 F6 108.0(13) . . ?
F8 B2 F5 104.9(12) . . ?
F8 B2 F6 110.5(12) . . ?
F8 B2 F7 115.1(13) . . ?
F2 B1 F2 180.0 3_576 . ?
F2 B1 F3 102.9(10) . . ?
F2 B1 F3 102.9(10) 3_576 3_576 ?
F2 B1 F3 77.1(10) 3_576 . ?
F2 B1 F3 77.1(10) . 3_576 ?
F2 B1 F4 103.7(13) 3_576 3_576 ?
F2 B1 F4 76.3(13) . 3_576 ?
F2 B1 F4 103.7(13) . . ?
F2 B1 F4 76.3(13) 3_576 . ?
F3 B1 F3 180.0 . 3_576 ?
F4 B1 F3 75.9(13) 3_576 . ?
F4 B1 F3 104.1(13) 3_576 3_576 ?
F4 B1 F3 104.1(13) . . ?
F4 B1 F3 75.9(13) . 3_576 ?
F4 B1 F4 180.0(4) . 3_576 ?
F1 B1 F1 179.996(17) . 3_576 ?
B1 F2 F3 51.8(7) . 3_576 ?
B1 F2 F4 51.9(8) . 3_576 ?
F4 F2 F3 79.2(12) 3_576 3_576 ?
B1 F3 F2 51.0(7) . 3_576 ?
B1 F3 F4 51.7(8) . 3_576 ?
F4 F3 F2 78.4(12) 3_576 3_576 ?
B1 F4 F2 51.8(8) . 3_576 ?
B1 F4 F3 52.4(8) . 3_576 ?
F2 F4 F3 78.9(12) 3_576 3_576 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.722 0.250 0.294 1624.4 424.9 ?
2 -0.317 0.750 0.687 1624.4 421.2 ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT316_p21byc_a_sq         
;
PROBLEM: Too many H on C in C=N Moiety in Main Residue ..        C84 Check 
RESPONSE: C84 is in C-C84-N environment (same as C97 and C110) and should
have two hydrogen atoms.
;
_vrf_PLAT341_p21byc_a_sq         
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01666 Ang.  
RESPONSE: Some carbon atoms on the benzene rings are slightly disordered
leading to the alert.
;
_vrf_PLAT414_p21byc_a_sq         
;
PROBLEM: Short Intra D-H..H-X       H3       ..H19              1.89 Ang.  
RESPONSE: The H...H contacts are between C-H and N-H atoms which are added
in the calculated positions leading to the alert.
;
_vrf_PLAT420_p21byc_a_sq         
;
PROBLEM: D-H Without Acceptor       O18      --H18B           Please Check 
RESPONSE: Some lattice water molecules with partial occupancies have been
removed with SQUEEZE function of PLATON leading to the alert.
;
# end Validation Reply Form
