#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:34:35 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223548 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/20/7232065.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7232065
loop_
_publ_author_name
'Marino, Nadia'
'Bruno, Rosaria'
'Bentama, Abdeslem'
'Pascual-Álvarez, Alejandro'
'Lloret, Francesc'
'Julve, Miguel'
'De Munno, Giovanni'
_publ_section_title
;
 Magneto-structural correlations in Ni(ii) [2 × 2] metallogrids
 featuring a variable number of μ-aquo or μ-hydroxo extra bridges
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              917
_journal_paper_doi               10.1039/C8CE01894D
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety
'2(C56 H45 N16 Ni4 O4), 10(Cl O4), 10(H2 O), 4(C2 H6 O)'
_chemical_formula_sum            'C120 H134 Cl10 N32 Ni8 O62'
_chemical_formula_weight         3840.76
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patt
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-12-20 deposited with the CCDC.
2019-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                86.006(2)
_cell_angle_beta                 81.190(2)
_cell_angle_gamma                83.687(2)
_cell_formula_units_Z            2
_cell_length_a                   12.4085(4)
_cell_length_b                   23.2955(8)
_cell_length_c                   28.0056(9)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.10
_cell_measurement_theta_min      2.31
_cell_volume                     7939.8(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement
'SHELXL-2013, version 2013-4 (Sheldrick 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker X8 Apex-II CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            178982
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.233
_diffrn_reflns_theta_min         0.737
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            AMBER-YELLOW
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_description       LAMINAR
_exptl_crystal_F_000             3936
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_exptl_transmission_factor_max   0.7453
_exptl_transmission_factor_min   0.6320
_refine_diff_density_max         2.029
_refine_diff_density_min         -1.315
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2248
_refine_ls_number_reflns         31814
_refine_ls_number_restraints     506
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0591
_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)+(0.1002P)²+28.6863P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1711
_refine_ls_wR_factor_ref         0.1863
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25744
_reflns_number_total             31814
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01894d2.cif
_cod_data_source_block           RB15nad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_secondary' value 'Difmap' changed to 'difmap'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7232062--7232066.cif.
;
_cod_database_code               7232065
_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.
;
_shelx_estimated_absorpt_t_min   0.754
_shelx_estimated_absorpt_t_max   0.976
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.25491(4) 0.61375(2) 0.35028(2) 0.01846(11) Uani 1 1 d . . . . .
Ni2 Ni 0.29384(4) 0.71715(2) 0.42349(2) 0.02133(12) Uani 1 1 d . . . . .
Ni3 Ni 0.22977(4) 0.82329(2) 0.33580(2) 0.02184(12) Uani 1 1 d . . . . .
Ni4 Ni 0.18467(4) 0.72011(2) 0.26436(2) 0.01877(12) Uani 1 1 d . . . . .
O1 O 0.1875(2) 0.67832(12) 0.39279(10) 0.0210(6) Uani 1 1 d . . . . .
O2 O 0.3414(2) 0.75413(12) 0.35413(10) 0.0233(6) Uani 1 1 d . . . . .
O3 O 0.1309(2) 0.76379(12) 0.32486(10) 0.0221(6) Uani 1 1 d . . . . .
O4 O 0.3075(2) 0.67902(12) 0.30087(10) 0.0200(6) Uani 1 1 d . . . . .
N1 N 0.3528(3) 0.54981(15) 0.31103(13) 0.0232(7) Uani 1 1 d . . . . .
C1 C 0.3215(4) 0.51894(19) 0.27816(16) 0.0285(9) Uani 1 1 d . . . . .
H1A H 0.2516 0.5295 0.2685 0.034 Uiso 1 1 calc R U . . .
C2 C 0.3864(4) 0.4721(2) 0.25744(19) 0.0357(11) Uani 1 1 d . . . . .
H2A H 0.3618 0.4512 0.2339 0.043 Uiso 1 1 calc R U . . .
C3 C 0.4876(4) 0.4566(2) 0.2719(2) 0.0387(12) Uani 1 1 d . . . . .
H3A H 0.5327 0.4239 0.2592 0.046 Uiso 1 1 calc R U . . .
C4 C 0.5233(4) 0.4893(2) 0.30535(18) 0.0310(10) Uani 1 1 d . . . . .
H4A H 0.5937 0.4800 0.3149 0.037 Uiso 1 1 calc R U . . .
C5 C 0.4543(3) 0.53530(18) 0.32419(16) 0.0240(8) Uani 1 1 d . . . . .
C6 C 0.4834(3) 0.57385(18) 0.35909(15) 0.0226(8) Uani 1 1 d . . . . .
N2 N 0.3998(3) 0.61007(14) 0.37808(12) 0.0207(7) Uani 1 1 d . . . . .
C7 C 0.5891(3) 0.57508(19) 0.37111(16) 0.0261(9) Uani 1 1 d . . . . .
H7A H 0.6484 0.5484 0.3584 0.031 Uiso 1 1 calc R U . . .
C8 C 0.6037(4) 0.61614(19) 0.40183(17) 0.0280(9) Uani 1 1 d . . . . .
H8A H 0.6734 0.6184 0.4112 0.034 Uiso 1 1 calc R U . . .
C9 C 0.5132(3) 0.65457(19) 0.41899(16) 0.0263(9) Uani 1 1 d . . . . .
N3 N 0.4144(3) 0.64998(15) 0.40739(13) 0.0228(7) Uani 1 1 d . . . . .
C10 C 0.5163(4) 0.7035(2) 0.4499(2) 0.0356(11) Uani 1 1 d . . . . .
C11 C 0.6028(5) 0.7094(3) 0.4742(3) 0.0559(17) Uani 1 1 d . . . . .
H11A H 0.6647 0.6813 0.4720 0.067 Uiso 1 1 calc R U . . .
C12 C 0.5976(6) 0.7567(3) 0.5017(3) 0.078(3) Uani 1 1 d . . . . .
H12A H 0.6557 0.7614 0.5191 0.094 Uiso 1 1 calc R U . . .
C13 C 0.5066(6) 0.7973(3) 0.5037(3) 0.079(3) Uani 1 1 d . . . . .
H13A H 0.5022 0.8307 0.5219 0.095 Uiso 1 1 calc R U . . .
C14 C 0.4231(4) 0.7884(2) 0.4790(2) 0.0489(15) Uani 1 1 d . . . . .
H14A H 0.3605 0.8160 0.4808 0.059 Uiso 1 1 calc R U . . .
N4 N 0.4259(3) 0.74250(17) 0.45254(15) 0.0317(9) Uani 1 1 d . . . . .
N5 N 0.2221(3) 0.69133(16) 0.49249(13) 0.0265(8) Uani 1 1 d . . . . .
C15 C 0.2516(4) 0.6424(2) 0.51735(17) 0.0299(10) Uani 1 1 d . . . . .
H15A H 0.3117 0.6171 0.5034 0.036 Uiso 1 1 calc R U . . .
C16 C 0.1970(4) 0.6275(2) 0.56299(18) 0.0381(11) Uani 1 1 d . . . . .
H16A H 0.2188 0.5924 0.5799 0.046 Uiso 1 1 calc R U . . .
C17 C 0.1107(5) 0.6646(3) 0.58312(18) 0.0445(13) Uani 1 1 d . . . . .
H17A H 0.0732 0.6557 0.6145 0.053 Uiso 1 1 calc R U . . .
C18 C 0.0790(4) 0.7145(3) 0.55784(18) 0.0403(12) Uani 1 1 d . . . . .
H18A H 0.0187 0.7401 0.5712 0.048 Uiso 1 1 calc R U . . .
C19 C 0.1365(4) 0.7272(2) 0.51219(16) 0.0298(10) Uani 1 1 d . . . . .
C20 C 0.1069(4) 0.7789(2) 0.48133(16) 0.0313(10) Uani 1 1 d . . . . .
N6 N 0.1756(3) 0.78482(16) 0.43970(13) 0.0245(7) Uani 1 1 d . . . . .
C21 C 0.0140(4) 0.8182(3) 0.49196(19) 0.0432(13) Uani 1 1 d . . . . .
H21A H -0.0341 0.8144 0.5216 0.052 Uiso 1 1 calc R U . . .
C22 C -0.0056(5) 0.8623(3) 0.4583(2) 0.0458(14) Uani 1 1 d . . . . .
H22A H -0.0669 0.8903 0.4646 0.055 Uiso 1 1 calc R U . . .
C23 C 0.0662(4) 0.8653(2) 0.41446(18) 0.0335(10) Uani 1 1 d . . . . .
N7 N 0.1545(3) 0.82691(16) 0.40674(13) 0.0264(8) Uani 1 1 d . . . . .
C24 C 0.0515(4) 0.9078(2) 0.37347(18) 0.0355(11) Uani 1 1 d . . . . .
C25 C -0.0170(5) 0.9586(3) 0.3779(2) 0.0538(16) Uani 1 1 d . . . . .
H25A H -0.0594 0.9678 0.4081 0.065 Uiso 1 1 calc R U . . .
C26 C -0.0226(6) 0.9959(3) 0.3376(2) 0.0615(19) Uani 1 1 d . . . . .
H26A H -0.0689 1.0312 0.3397 0.074 Uiso 1 1 calc R U . . .
C27 C 0.0395(5) 0.9814(2) 0.2942(2) 0.0450(13) Uani 1 1 d . . . . .
H27A H 0.0371 1.0066 0.2662 0.054 Uiso 1 1 calc R U . . .
C28 C 0.1053(4) 0.9297(2) 0.29224(18) 0.0330(10) Uani 1 1 d . . . . .
H28A H 0.1468 0.9194 0.2621 0.040 Uiso 1 1 calc R U . . .
N8 N 0.1130(3) 0.89358(15) 0.33117(14) 0.0275(8) Uani 1 1 d . . . . .
N9 N 0.3432(3) 0.88374(16) 0.33351(14) 0.0292(8) Uani 1 1 d . . . . .
C29 C 0.3507(5) 0.9171(3) 0.3692(2) 0.0520(15) Uani 1 1 d . . . . .
H29A H 0.3123 0.9086 0.4005 0.062 Uiso 1 1 calc R U . . .
C30 C 0.4124(7) 0.9640(4) 0.3624(3) 0.086(3) Uani 1 1 d . . . . .
H30A H 0.4152 0.9874 0.3886 0.104 Uiso 1 1 calc R U . . .
C31 C 0.4686(7) 0.9759(4) 0.3181(3) 0.090(3) Uani 1 1 d . . . . .
H31A H 0.5115 1.0077 0.3130 0.108 Uiso 1 1 calc R U . . .
C32 C 0.4634(5) 0.9413(3) 0.2801(2) 0.0550(17) Uani 1 1 d . . . . .
H32A H 0.5025 0.9489 0.2488 0.066 Uiso 1 1 calc R U . . .
C33 C 0.3996(4) 0.8957(2) 0.28922(18) 0.0316(10) Uani 1 1 d . . . . .
C34 C 0.3857(4) 0.85656(19) 0.25188(17) 0.0271(9) Uani 1 1 d . . . . .
N10 N 0.3052(3) 0.82289(15) 0.26541(13) 0.0228(7) Uani 1 1 d . . . . .
C35 C 0.4504(4) 0.8526(2) 0.20628(17) 0.0310(10) Uani 1 1 d . . . . .
H35A H 0.5045 0.8784 0.1958 0.037 Uiso 1 1 calc R U . . .
C36 C 0.4333(4) 0.8105(2) 0.17731(17) 0.0320(10) Uani 1 1 d . . . . .
H36A H 0.4756 0.8062 0.1463 0.038 Uiso 1 1 calc R U . . .
C37 C 0.3512(3) 0.77390(19) 0.19482(15) 0.0246(9) Uani 1 1 d . . . . .
N11 N 0.2879(3) 0.78207(15) 0.23705(12) 0.0218(7) Uani 1 1 d . . . . .
C38 C 0.3323(4) 0.72170(19) 0.17119(15) 0.0261(9) Uani 1 1 d . . . . .
C39 C 0.3864(4) 0.7063(2) 0.12629(18) 0.0370(11) Uani 1 1 d . . . . .
H39A H 0.4347 0.7311 0.1077 0.044 Uiso 1 1 calc R U . . .
C40 C 0.3695(5) 0.6547(2) 0.10873(18) 0.0432(13) Uani 1 1 d . . . . .
H40A H 0.4063 0.6433 0.0780 0.052 Uiso 1 1 calc R U . . .
C41 C 0.2980(5) 0.6195(2) 0.13670(18) 0.0391(11) Uani 1 1 d . . . . .
H41A H 0.2855 0.5835 0.1257 0.047 Uiso 1 1 calc R U . . .
C42 C 0.2452(4) 0.63801(19) 0.18101(16) 0.0273(9) Uani 1 1 d . . . . .
H42A H 0.1952 0.6143 0.1999 0.033 Uiso 1 1 calc R U . . .
N12 N 0.2617(3) 0.68773(15) 0.19824(13) 0.0234(7) Uani 1 1 d . . . . .
N13 N 0.0431(3) 0.74874(15) 0.23429(12) 0.0223(7) Uani 1 1 d . . . . .
C43 C 0.0283(4) 0.79583(18) 0.20484(17) 0.0278(9) Uani 1 1 d . . . . .
H43A H 0.0865 0.8197 0.1967 0.033 Uiso 1 1 calc R U . . .
C44 C -0.0676(4) 0.8112(2) 0.18579(18) 0.0343(11) Uani 1 1 d . . . . .
H44A H -0.0757 0.8453 0.1655 0.041 Uiso 1 1 calc R U . . .
C45 C -0.1520(4) 0.7760(2) 0.1967(2) 0.0418(12) Uani 1 1 d . . . . .
H45A H -0.2185 0.7851 0.1836 0.050 Uiso 1 1 calc R U . . .
C46 C -0.1374(4) 0.7270(2) 0.22707(19) 0.0369(11) Uani 1 1 d . . . . .
H46A H -0.1939 0.7021 0.2351 0.044 Uiso 1 1 calc R U . . .
C47 C -0.0403(3) 0.71488(18) 0.24545(15) 0.0240(8) Uani 1 1 d . . . . .
C48 C -0.0197(3) 0.66497(18) 0.28022(15) 0.0218(8) Uani 1 1 d . . . . .
N14 N 0.0824(3) 0.65662(14) 0.29017(12) 0.0195(7) Uani 1 1 d . . . . .
C49 C -0.1008(3) 0.63060(18) 0.30274(16) 0.0248(9) Uani 1 1 d . . . . .
H49A H -0.1727 0.6358 0.2944 0.030 Uiso 1 1 calc R U . . .
C50 C -0.0732(3) 0.58957(18) 0.33696(15) 0.0229(8) Uani 1 1 d . . . . .
H50A H -0.1259 0.5656 0.3535 0.027 Uiso 1 1 calc R U . . .
C51 C 0.0342(3) 0.58338(17) 0.34732(15) 0.0214(8) Uani 1 1 d . . . . .
N15 N 0.1093(3) 0.61590(14) 0.32318(12) 0.0200(7) Uani 1 1 d . . . . .
C52 C 0.0745(3) 0.54315(18) 0.38599(15) 0.0226(8) Uani 1 1 d . . . . .
C53 C 0.0126(4) 0.5024(2) 0.41192(17) 0.0323(10) Uani 1 1 d . . . . .
H53A H -0.0583 0.4977 0.4049 0.039 Uiso 1 1 calc R U . . .
C54 C 0.0566(4) 0.4684(2) 0.44861(19) 0.0411(12) Uani 1 1 d . . . . .
H54A H 0.0156 0.4402 0.4671 0.049 Uiso 1 1 calc R U . . .
C55 C 0.1596(4) 0.4759(2) 0.4577(2) 0.0424(13) Uani 1 1 d . . . . .
H55A H 0.1909 0.4530 0.4824 0.051 Uiso 1 1 calc R U . . .
C56 C 0.2173(4) 0.5177(2) 0.43013(17) 0.0312(10) Uani 1 1 d . . . . .
H56A H 0.2884 0.5230 0.4366 0.037 Uiso 1 1 calc R U . . .
N16 N 0.1762(3) 0.55046(15) 0.39482(13) 0.0226(7) Uani 1 1 d . . . . .
Ni5 Ni 0.71497(4) 0.21837(2) 0.07680(2) 0.02515(13) Uani 1 1 d . . . . .
Ni6 Ni 0.66537(4) 0.13240(2) 0.17974(2) 0.02342(12) Uani 1 1 d . . . . .
Ni7 Ni 0.70128(5) 0.24570(2) 0.24856(2) 0.02653(13) Uani 1 1 d . . . . .
Ni8 Ni 0.75135(4) 0.33175(2) 0.14523(2) 0.02594(13) Uani 1 1 d . . . . .
O5 O 0.6100(2) 0.20023(13) 0.13725(11) 0.0253(6) Uani 1 1 d . . . . .
O6 O 0.7713(2) 0.18622(13) 0.19875(11) 0.0271(6) Uani 1 1 d . . . . .
O7 O 0.6419(2) 0.29103(13) 0.19269(11) 0.0277(7) Uani 1 1 d . . . . .
O8 O 0.8122(2) 0.24917(13) 0.12265(12) 0.0304(7) Uani 1 1 d . . . . .
N17 N 0.8385(3) 0.22205(18) 0.01746(15) 0.0359(9) Uani 1 1 d . . . . .
C57 C 0.8476(4) 0.2650(2) -0.01687(18) 0.0377(11) Uani 1 1 d . . . . .
H57A H 0.7961 0.2983 -0.0140 0.045 Uiso 1 1 calc R U . . .
C58 C 0.9306(5) 0.2621(3) -0.0567(2) 0.0479(14) Uani 1 1 d . . . . .
H58A H 0.9356 0.2931 -0.0806 0.058 Uiso 1 1 calc R U . . .
C59 C 1.0040(5) 0.2143(3) -0.0608(2) 0.0517(15) Uani 1 1 d . . . . .
H59A H 1.0612 0.2117 -0.0876 0.062 Uiso 1 1 calc R U . . .
C60 C 0.9953(5) 0.1694(3) -0.0259(2) 0.0553(16) Uani 1 1 d . . . . .
H60A H 1.0458 0.1356 -0.0286 0.066 Uiso 1 1 calc R U . . .
C61 C 0.9119(5) 0.1743(2) 0.0131(2) 0.0453(13) Uani 1 1 d . . . . .
N18 N 0.8040(3) 0.13884(17) 0.08388(15) 0.0315(9) Uani 1 1 d . . . . .
C62 C 0.8970(5) 0.1296(2) 0.0537(2) 0.0476(14) Uani 1 1 d . . . . .
C63 C 0.9753(6) 0.0832(3) 0.0626(3) 0.078(3) Uani 1 1 d . . . . .
H63A H 1.0420 0.0768 0.0411 0.094 Uiso 1 1 calc R U . . .
C64 C 0.9534(5) 0.0477(3) 0.1028(3) 0.065(2) Uani 1 1 d . . . . .
H64A H 1.0033 0.0154 0.1097 0.078 Uiso 1 1 calc R U . . .
C65 C 0.8552(4) 0.0603(2) 0.13364(19) 0.0374(11) Uani 1 1 d . . . . .
N19 N 0.7836(3) 0.10465(16) 0.12360(14) 0.0284(8) Uani 1 1 d . . . . .
C66 C 0.8248(4) 0.0294(2) 0.18095(19) 0.0327(10) Uani 1 1 d . . . . .
C67 C 0.8746(4) -0.0245(2) 0.1943(2) 0.0359(11) Uani 1 1 d . . . . .
H67A H 0.9311 -0.0441 0.1726 0.043 Uiso 1 1 calc R U . . .
C68 C 0.8401(5) -0.0491(2) 0.2397(2) 0.0430(12) Uani 1 1 d . . . . .
H68A H 0.8711 -0.0865 0.2493 0.052 Uiso 1 1 calc R U . . .
C69 C 0.7605(5) -0.0191(2) 0.2710(2) 0.0413(12) Uani 1 1 d . . . . .
H69A H 0.7372 -0.0350 0.3025 0.050 Uiso 1 1 calc R U . . .
C70 C 0.7151(4) 0.0347(2) 0.25536(17) 0.0315(10) Uani 1 1 d . . . . .
H70A H 0.6609 0.0556 0.2771 0.038 Uiso 1 1 calc R U . . .
N20 N 0.7444(3) 0.05853(16) 0.21099(15) 0.0291(8) Uani 1 1 d . . . . .
N21 N 0.5368(3) 0.08392(15) 0.17289(14) 0.0262(8) Uani 1 1 d . . . . .
C71 C 0.5376(4) 0.0436(2) 0.14143(18) 0.0328(10) Uani 1 1 d . . . . .
H71A H 0.6017 0.0360 0.1186 0.039 Uiso 1 1 calc R U . . .
C72 C 0.4498(4) 0.0120(2) 0.1402(2) 0.0368(11) Uani 1 1 d . . . . .
H72A H 0.4533 -0.0159 0.1167 0.044 Uiso 1 1 calc R U . . .
C73 C 0.3570(4) 0.0221(2) 0.1739(2) 0.0358(11) Uani 1 1 d . . . . .
H73A H 0.2957 0.0009 0.1742 0.043 Uiso 1 1 calc R U . . .
C74 C 0.3550(4) 0.0637(2) 0.20728(18) 0.0311(10) Uani 1 1 d . . . . .
H74A H 0.2924 0.0713 0.2309 0.037 Uiso 1 1 calc R U . . .
C75 C 0.4455(3) 0.09401(18) 0.20568(16) 0.0251(9) Uani 1 1 d . . . . .
N22 N 0.5481(3) 0.15907(15) 0.23654(13) 0.0249(7) Uani 1 1 d . . . . .
C76 C 0.4498(3) 0.14028(19) 0.23918(16) 0.0261(9) Uani 1 1 d . . . . .
C77 C 0.3597(4) 0.1644(2) 0.26942(19) 0.0344(11) Uani 1 1 d . . . . .
H77A H 0.2896 0.1511 0.2706 0.041 Uiso 1 1 calc R U . . .
C78 C 0.3743(4) 0.2078(2) 0.29748(19) 0.0379(11) Uani 1 1 d . . . . .
H78A H 0.3148 0.2254 0.3188 0.045 Uiso 1 1 calc R U . . .
C79 C 0.4799(4) 0.2256(2) 0.29376(17) 0.0305(10) Uani 1 1 d . . . . .
N23 N 0.5625(3) 0.20162(16) 0.26368(14) 0.0264(8) Uani 1 1 d . . . . .
C80 C 0.5084(4) 0.2727(2) 0.32142(18) 0.0324(10) Uani 1 1 d . . . . .
C81 C 0.4421(5) 0.2932(2) 0.3625(2) 0.0420(12) Uani 1 1 d . . . . .
H81A H 0.3746 0.2778 0.3741 0.050 Uiso 1 1 calc R U . . .
C82 C 0.4766(5) 0.3368(2) 0.3861(2) 0.0457(13) Uani 1 1 d . . . . .
H82A H 0.4325 0.3520 0.4140 0.055 Uiso 1 1 calc R U . . .
C83 C 0.5746(5) 0.3575(2) 0.3688(2) 0.0434(13) Uani 1 1 d . . . . .
H83A H 0.5999 0.3870 0.3847 0.052 Uiso 1 1 calc R U . . .
C84 C 0.6368(5) 0.3349(2) 0.3277(2) 0.0384(11) Uani 1 1 d . . . . .
H84A H 0.7049 0.3496 0.3159 0.046 Uiso 1 1 calc R U . . .
N24 N 0.6051(3) 0.29331(17) 0.30403(15) 0.0323(9) Uani 1 1 d . . . . .
N25 N 0.7929(4) 0.20827(17) 0.30128(15) 0.0343(9) Uani 1 1 d . . . . .
C85 C 0.7595(5) 0.1687(2) 0.3358(2) 0.0431(12) Uani 1 1 d . . . . .
H85A H 0.6896 0.1553 0.3365 0.052 Uiso 1 1 calc R U . . .
C86 C 0.8245(6) 0.1463(3) 0.3710(2) 0.0550(16) Uani 1 1 d . . . . .
H86A H 0.7995 0.1180 0.3951 0.066 Uiso 1 1 calc R U . . .
C87 C 0.9255(7) 0.1663(3) 0.3698(2) 0.0618(19) Uani 1 1 d . . . . .
H87A H 0.9716 0.1515 0.3929 0.074 Uiso 1 1 calc R U . . .
C88 C 0.9595(5) 0.2080(2) 0.3348(2) 0.0488(14) Uani 1 1 d . . . . .
H88A H 1.0285 0.2225 0.3337 0.059 Uiso 1 1 calc R U . . .
C89 C 0.8908(4) 0.2282(2) 0.30131(19) 0.0363(11) Uani 1 1 d . . . . .
N26 N 0.8420(3) 0.28805(16) 0.23435(15) 0.0302(8) Uani 1 1 d . . . . .
C90 C 0.9216(4) 0.2709(2) 0.26115(19) 0.0338(11) Uani 1 1 d . . . . .
C91 C 1.0241(4) 0.2916(2) 0.2498(2) 0.0442(13) Uani 1 1 d . . . . .
H91A H 1.0795 0.2813 0.2697 0.053 Uiso 1 1 calc R U . . .
C92 C 1.0423(4) 0.3272(2) 0.2089(2) 0.0465(14) Uani 1 1 d . . . . .
H92A H 1.1107 0.3426 0.2001 0.056 Uiso 1 1 calc R U . . .
C93 C 0.9589(4) 0.3405(2) 0.1805(2) 0.0355(11) Uani 1 1 d . . . . .
N27 N 0.8604(3) 0.32168(16) 0.19458(15) 0.0294(8) Uani 1 1 d . . . . .
C94 C 0.9701(4) 0.3727(2) 0.1331(2) 0.0392(12) Uani 1 1 d . . . . .
C95 C 1.0600(5) 0.4024(3) 0.1147(3) 0.0529(15) Uani 1 1 d . . . . .
H95A H 1.1178 0.4039 0.1331 0.063 Uiso 1 1 calc R U . . .
C96 C 1.0638(5) 0.4297(3) 0.0690(3) 0.0656(19) Uani 1 1 d . . . . .
H96A H 1.1246 0.4501 0.0556 0.079 Uiso 1 1 calc R U . . .
C97 C 0.9780(5) 0.4269(3) 0.0430(3) 0.0565(16) Uani 1 1 d . . . . .
H97A H 0.9792 0.4455 0.0117 0.068 Uiso 1 1 calc R U . . .
C98 C 0.8905(4) 0.3966(2) 0.0633(2) 0.0437(13) Uani 1 1 d . . . . .
H98A H 0.8317 0.3949 0.0454 0.052 Uiso 1 1 calc R U . . .
N28 N 0.8866(3) 0.36974(17) 0.10738(16) 0.0353(9) Uani 1 1 d . . . . .
N29 N 0.6785(3) 0.41640(16) 0.15538(14) 0.0279(8) Uani 1 1 d . . . . .
C99 C 0.7081(4) 0.4540(2) 0.18342(18) 0.0343(10) Uani 1 1 d . . . . .
H99A H 0.7601 0.4408 0.2044 0.041 Uiso 1 1 calc R U . . .
C100 C 0.6663(4) 0.5119(2) 0.1833(2) 0.0398(12) Uani 1 1 d . . . . .
H10A H 0.6908 0.5378 0.2031 0.048 Uiso 1 1 calc R U . . .
C101 C 0.5886(4) 0.5311(2) 0.15391(19) 0.0388(11) Uani 1 1 d . . . . .
H10B H 0.5570 0.5701 0.1539 0.047 Uiso 1 1 calc R U . . .
C102 C 0.5576(4) 0.4926(2) 0.12444(18) 0.0329(10) Uani 1 1 d . . . . .
H10C H 0.5054 0.5051 0.1034 0.039 Uiso 1 1 calc R U . . .
C103 C 0.6038(3) 0.43538(19) 0.12589(17) 0.0271(9) Uani 1 1 d . . . . .
N30 N 0.6458(3) 0.34277(15) 0.09432(13) 0.0249(7) Uani 1 1 d . . . . .
C104 C 0.5786(4) 0.39160(19) 0.09463(17) 0.0271(9) Uani 1 1 d . . . . .
C105 C 0.4919(4) 0.3987(2) 0.06715(18) 0.0322(10) Uani 1 1 d . . . . .
H10D H 0.4458 0.4340 0.0665 0.039 Uiso 1 1 calc R U . . .
C106 C 0.4756(4) 0.3537(2) 0.04142(18) 0.0304(10) Uani 1 1 d . . . . .
H10E H 0.4176 0.3567 0.0226 0.036 Uiso 1 1 calc R U . . .
C107 C 0.5467(3) 0.30287(19) 0.04351(16) 0.0257(9) Uani 1 1 d . . . . .
N31 N 0.6302(3) 0.29882(15) 0.06910(13) 0.0244(7) Uani 1 1 d . . . . .
C108 C 0.5358(4) 0.2496(2) 0.01944(16) 0.0275(9) Uani 1 1 d . . . . .
C109 C 0.4592(4) 0.2466(2) -0.01115(16) 0.0321(10) Uani 1 1 d . . . . .
H10F H 0.4115 0.2797 -0.0185 0.039 Uiso 1 1 calc R U . . .
C110 C 0.4535(4) 0.1942(2) -0.03094(18) 0.0384(11) Uani 1 1 d . . . . .
H11B H 0.4015 0.1909 -0.0520 0.046 Uiso 1 1 calc R U . . .
C111 C 0.5236(5) 0.1472(2) -0.0198(2) 0.0427(12) Uani 1 1 d . . . . .
H11C H 0.5206 0.1110 -0.0330 0.051 Uiso 1 1 calc R U . . .
C112 C 0.5987(4) 0.1531(2) 0.01073(19) 0.0379(11) Uani 1 1 d . . . . .
H11D H 0.6477 0.1204 0.0178 0.045 Uiso 1 1 calc R U . . .
N32 N 0.6054(3) 0.20294(17) 0.03083(14) 0.0299(8) Uani 1 1 d . . . . .
Cl1 Cl -0.09697(8) 0.66468(5) 0.46469(4) 0.0294(2) Uani 1 1 d . . . . .
O1P O 0.0121(2) 0.63683(14) 0.46690(12) 0.0319(7) Uani 1 1 d . . . . .
O2P O -0.1553(3) 0.6689(2) 0.51308(14) 0.0578(12) Uani 1 1 d . . . . .
O3P O -0.1548(3) 0.6295(2) 0.43978(16) 0.0540(11) Uani 1 1 d . . . . .
O4P O -0.0915(4) 0.7212(2) 0.4429(2) 0.0741(15) Uani 1 1 d . . . . .
Cl2 Cl 0.58828(9) 0.66296(5) 0.23497(5) 0.0350(3) Uani 1 1 d . . . . .
O5P O 0.4930(3) 0.63326(15) 0.23408(13) 0.0355(8) Uani 1 1 d . . . . .
O6P O 0.6516(4) 0.6364(2) 0.2682(2) 0.088(2) Uani 1 1 d . . . . .
O7P O 0.5606(5) 0.7209(2) 0.2397(4) 0.127(3) Uani 1 1 d . . . . .
O8P O 0.6569(6) 0.6564(4) 0.1895(2) 0.132(3) Uani 1 1 d . . . . .
Cl3 Cl 1.04584(11) 0.12390(6) 0.21916(6) 0.0512(4) Uani 1 1 d . . . . .
O9P O 1.0999(3) 0.07746(19) 0.19024(18) 0.0572(11) Uani 1 1 d . . . . .
O10P O 0.9449(3) 0.10825(17) 0.24364(19) 0.0566(12) Uani 1 1 d . . . . .
O11P O 1.1142(4) 0.1367(3) 0.2533(2) 0.0820(17) Uani 1 1 d . . . . .
O12P O 1.0239(5) 0.1755(3) 0.1898(3) 0.101(2) Uani 1 1 d . . . . .
Cl4 Cl 0.35029(10) 0.33328(6) 0.19308(5) 0.0422(3) Uani 1 1 d . . . . .
O13P O 0.4270(3) 0.3437(2) 0.22323(19) 0.0631(13) Uani 1 1 d . . . . .
O14P O 0.2850(4) 0.2890(2) 0.21567(19) 0.0704(14) Uani 1 1 d . . . . .
O15P O 0.4102(4) 0.3130(2) 0.14887(17) 0.0680(13) Uani 1 1 d . . . . .
O16P O 0.2805(4) 0.3854(2) 0.1840(2) 0.0646(13) Uani 1 1 d . . . . .
Cl5 Cl 0.85955(9) 0.45824(4) 0.29972(4) 0.0269(2) Uani 1 1 d . . . . .
O17P O 0.7909(3) 0.46568(17) 0.34553(13) 0.0445(9) Uani 1 1 d . . . . .
O18P O 0.9714(3) 0.46107(17) 0.30554(15) 0.0440(9) Uani 1 1 d . . . . .
O19P O 0.8267(4) 0.50492(17) 0.26688(15) 0.0517(10) Uani 1 1 d . . . . .
O20P O 0.8460(4) 0.40418(16) 0.28087(16) 0.0510(10) Uani 1 1 d . . . . .
Cl6 Cl 0.20287(9) 0.89727(5) 0.12511(4) 0.0330(2) Uani 1 1 d . . . . .
O21P O 0.2005(3) 0.90188(16) 0.17642(13) 0.0441(9) Uani 1 1 d . . . . .
O22P O 0.0940(3) 0.91269(18) 0.11406(17) 0.0546(11) Uani 1 1 d . . . . .
O23P O 0.2346(3) 0.83794(17) 0.11319(15) 0.0515(10) Uani 1 1 d . . . . .
O24P O 0.2790(4) 0.9331(2) 0.09887(16) 0.0695(14) Uani 1 1 d . . . . .
Cl7 Cl 0.70812(9) 0.89350(5) 0.11501(4) 0.0317(2) Uani 1 1 d D . . . .
O25P O 0.6784(4) 0.9059(3) 0.16445(14) 0.0728(16) Uani 1 1 d D . . . .
O26P O 0.6327(8) 0.9198(4) 0.0837(4) 0.046(2) Uani 0.75(2) 1 d D U P A 1
O27P O 0.8128(6) 0.9128(5) 0.0983(3) 0.055(2) Uani 0.75(2) 1 d D U P A 1
O28P O 0.7130(13) 0.8318(3) 0.1124(4) 0.083(4) Uani 0.75(2) 1 d D U P A 1
O26A O 0.6018(12) 0.9025(9) 0.0998(8) 0.027(4) Uani 0.25(2) 1 d D U P A 2
O27A O 0.776(3) 0.9380(12) 0.0975(8) 0.052(6) Uani 0.25(2) 1 d D U P A 2
O28A O 0.7606(18) 0.8385(8) 0.1028(9) 0.053(7) Uani 0.25(2) 1 d D U P A 2
Cl8 Cl 0.2909(2) 0.53940(7) 0.02727(5) 0.0750(6) Uani 1 1 d D . . . .
O29P O 0.2983(16) 0.5111(8) -0.0169(5) 0.059(6) Uani 0.547(10) 1 d D U P B 1
O30P O 0.2677(11) 0.5969(4) 0.0231(5) 0.057(4) Uani 0.547(10) 1 d D U P B 1
O31P O 0.2635(9) 0.5054(6) 0.0683(4) 0.058(3) Uani 0.547(10) 1 d D U P B 1
O32P O 0.4202(6) 0.5345(4) 0.0301(4) 0.083(4) Uani 0.547(10) 1 d D U P B 1
O29A O 0.2635(19) 0.5064(9) -0.0098(6) 0.043(4) Uani 0.453(10) 1 d D U P B 2
O30A O 0.3128(12) 0.5959(5) 0.0132(7) 0.055(4) Uani 0.453(10) 1 d D U P B 2
O31A O 0.3102(12) 0.5106(6) 0.0689(4) 0.055(4) Uani 0.453(10) 1 d D U P B 2
O32A O 0.1599(6) 0.5605(5) 0.0458(4) 0.063(3) Uani 0.453(10) 1 d D U P B 2
Cl9 Cl 0.4977(2) 0.52065(10) 0.51656(9) 0.0363(5) Uani 0.5 1 d D U P . .
O33P O 0.4467(3) 0.53278(17) 0.47621(14) 0.0467(9) Uani 1 1 d D U . . .
O34P O 0.5722(8) 0.5637(4) 0.5154(3) 0.063(2) Uani 0.5 1 d D U P . .
O35P O 0.4163(8) 0.5304(4) 0.5586(3) 0.064(2) Uani 0.5 1 d D U P . .
Cl12 Cl 1.5287(6) 0.0982(2) 0.39391(19) 0.120(2) Uani 0.5 1 d D U P C 1
O45P O 1.5354(5) 0.0952(2) 0.3503(2) 0.0247(12) Uiso 0.5 1 d D U P C 1
O46P O 1.4928(16) 0.1587(6) 0.3993(7) 0.171(7) Uiso 0.5 1 d D U P C 1
O47P O 1.6203(15) 0.0942(11) 0.4149(8) 0.254(12) Uiso 0.5 1 d D U P C 1
O48P O 1.4514(9) 0.0714(5) 0.4260(4) 0.081(3) Uiso 0.5 1 d D U P C 1
O15W O 1.614(2) 0.0149(13) 0.4183(10) 0.217(11) Uiso 0.5 1 d . . P D 2
Cl10 Cl 1.2483(2) 0.14515(12) 0.41619(10) 0.0388(6) Uani 0.4548(18) 1 d D U P C
.
O37P O 1.2411(9) 0.1018(5) 0.3831(4) 0.092(4) Uani 0.4548(18) 1 d D U P . .
O38P O 1.3573(6) 0.1643(4) 0.4063(3) 0.053(2) Uani 0.4548(18) 1 d D U P . .
O39P O 1.1690(7) 0.1915(4) 0.4080(3) 0.058(2) Uani 0.4548(18) 1 d D U P . .
O40P O 1.2392(7) 0.1298(4) 0.4666(3) 0.056(2) Uani 0.4548(18) 1 d D U P . .
Cl11 Cl 0.8234(3) 0.05032(11) 0.49582(9) 0.0649(9) Uani 0.5453(18) 1 d D U P .
.
O41P O 0.8748(10) 0.0305(4) 0.5370(3) 0.096(3) Uani 0.5453(18) 1 d D U P E .
O42P O 0.7560(11) 0.0983(5) 0.5036(6) 0.057(3) Uani 0.323(3) 1 d D U P E 1
O43P O 0.9214(10) 0.0657(5) 0.4595(4) 0.066(2) Uani 0.323(3) 1 d D U P E 1
O44P O 0.7958(13) 0.0025(6) 0.4768(5) 0.080(3) Uani 0.323(3) 1 d D U P E 1
O42A O 0.789(2) 0.1104(6) 0.5015(10) 0.057(3) Uani 0.222(3) 1 d D U P E 2
O43A O 0.8221(19) 0.0330(8) 0.4503(5) 0.066(2) Uani 0.222(3) 1 d D U P E 2
O44A O 0.7184(14) 0.0287(9) 0.5203(7) 0.080(3) Uani 0.222(3) 1 d D U P E 2
O1W O -0.0860(3) 0.7827(2) 0.34739(17) 0.0685(14) Uani 1 1 d . . . . .
O2W O 0.5582(4) 0.7676(3) 0.3330(3) 0.102(2) Uani 1 1 d . . . . .
O3W O 0.3960(3) 0.1934(2) 0.12614(19) 0.0620(12) Uani 1 1 d . . . . .
O4W O 0.2176(5) 0.1422(3) 0.1064(2) 0.0910(18) Uani 1 1 d . . . . .
O5W O -0.2867(7) 0.8464(3) 0.3408(3) 0.133(3) Uani 1 1 d . . . . .
O6W O 1.2009(8) 0.2431(5) 0.4254(3) 0.075(3) Uani 0.5453(18) 1 d . . P C .
O7W O 1.1082(11) 0.0870(5) 0.4275(5) 0.080(3) Uani 0.4548(18) 1 d . . P . .
O8W O 1.2318(12) 0.0992(6) 0.0182(5) 0.216(5) Uiso 1 1 d . . . . .
O10W O 0.7310(12) 0.0224(7) 0.0364(5) 0.110(4) Uiso 0.5 1 d . . P . .
O11W O 1.3942(17) 0.0048(9) 0.0106(8) 0.159(7) Uiso 0.5 1 d . . P . .
O12W O -0.2809(18) 0.8985(10) 0.4166(8) 0.171(8) Uiso 0.5 1 d . . P . .
O13W O 0.9300(12) 0.0369(6) -0.0215(5) 0.097(4) Uiso 0.5 1 d . . P . .
O14W O 0.8383(15) 0.0307(7) -0.0075(6) 0.123(5) Uiso 0.5 1 d . . P . .
O1S O 1.0375(3) 0.23549(19) 0.09393(17) 0.0577(12) Uani 1 1 d D . . . .
H1SA H 0.9710 0.2475 0.0946 0.087 Uiso 1 1 calc R U . . .
C1S C 1.1020(5) 0.2656(3) 0.0549(2) 0.0597(17) Uani 1 1 d D . . . .
H1SB H 1.1194 0.2402 0.0272 0.072 Uiso 1 1 calc R U . . .
H1SC H 1.0564 0.3004 0.0445 0.072 Uiso 1 1 calc R U . . .
C2S C 1.2020(5) 0.2832(3) 0.0653(3) 0.0640(18) Uani 1 1 d D . . . .
H2SA H 1.2397 0.3026 0.0363 0.096 Uiso 1 1 calc R U . . .
H2SB H 1.2490 0.2492 0.0751 0.096 Uiso 1 1 calc R U . . .
H2SC H 1.1862 0.3100 0.0915 0.096 Uiso 1 1 calc R U . . .
O2S O 0.0818(3) 0.53924(18) 0.23043(15) 0.0505(10) Uani 1 1 d . . . . .
H2SD H 0.0517 0.5178 0.2527 0.076 Uiso 1 1 calc R U . . .
C3S C 0.0580(7) 0.5239(3) 0.1855(3) 0.073(2) Uani 1 1 d . . . . .
H3SA H 0.0245 0.4869 0.1898 0.087 Uiso 1 1 calc R U . . .
H3SB H 0.1266 0.5187 0.1623 0.087 Uiso 1 1 calc R U . . .
C4S C -0.0219(8) 0.5720(5) 0.1652(4) 0.103(3) Uani 1 1 d . . . . .
H4SA H -0.0384 0.5610 0.1341 0.154 Uiso 1 1 calc R U . . .
H4SB H 0.0120 0.6084 0.1605 0.154 Uiso 1 1 calc R U . . .
H4SC H -0.0899 0.5769 0.1881 0.154 Uiso 1 1 calc R U . . .
O3S O 0.6851(4) 0.61257(19) 0.04001(17) 0.0646(13) Uani 1 1 d . . . . .
H3SC H 0.6887 0.5787 0.0309 0.097 Uiso 1 1 calc R U . . .
C5S C 0.7728(6) 0.6171(3) 0.0670(3) 0.0614(17) Uani 1 1 d . . . . .
H5SA H 0.8439 0.6048 0.0474 0.074 Uiso 1 1 calc R U . . .
H5SB H 0.7643 0.5916 0.0968 0.074 Uiso 1 1 calc R U . . .
C6S C 0.7701(8) 0.6790(4) 0.0797(3) 0.083(2) Uani 1 1 d . . . . .
H6SA H 0.8295 0.6826 0.0984 0.124 Uiso 1 1 calc R U . . .
H6SB H 0.6995 0.6908 0.0991 0.124 Uiso 1 1 calc R U . . .
H6SC H 0.7795 0.7038 0.0500 0.124 Uiso 1 1 calc R U . . .
O4S O 0.1518(4) 0.2957(2) 0.3472(2) 0.0825(16) Uani 1 1 d D U . . .
H4SD H 0.1578 0.2692 0.3278 0.124 Uiso 0.501(11) 1 calc R U P F 1
H4SE H 0.1142 0.2748 0.3674 0.124 Uiso 0.499(11) 1 calc R U P F 2
C7SA C 0.1946(11) 0.3473(5) 0.3217(5) 0.056(3) Uani 0.501(11) 1 d D U P F 1
H7SA H 0.2688 0.3311 0.3076 0.068 Uiso 0.501(11) 1 calc R U P F 1
H7SB H 0.1526 0.3521 0.2941 0.068 Uiso 0.501(11) 1 calc R U P F 1
C8SA C 0.2088(10) 0.3916(5) 0.3255(6) 0.058(4) Uani 0.501(11) 1 d D U P F 1
H8SX H 0.2417 0.4081 0.2942 0.087 Uiso 0.501(11) 1 calc R U P F 1
H8SY H 0.2585 0.3927 0.3494 0.087 Uiso 0.501(11) 1 calc R U P F 1
H8SZ H 0.1389 0.4141 0.3364 0.087 Uiso 0.501(11) 1 calc R U P F 1
C7SB C 0.1612(12) 0.3499(5) 0.3684(6) 0.071(4) Uani 0.499(11) 1 d D U P F 2
H7SC H 0.0834 0.3625 0.3801 0.085 Uiso 0.499(11) 1 calc R U P F 2
H7SD H 0.1925 0.3358 0.3980 0.085 Uiso 0.499(11) 1 calc R U P F 2
C8SB C 0.1946(11) 0.3909(5) 0.3605(6) 0.055(3) Uani 0.499(11) 1 d D U P F 2
H8SR H 0.1723 0.4152 0.3882 0.082 Uiso 0.499(11) 1 calc R U P F 2
H8SS H 0.1673 0.4103 0.3319 0.082 Uiso 0.499(11) 1 calc R U P F 2
H8ST H 0.2748 0.3845 0.3543 0.082 Uiso 0.499(11) 1 calc R U P F 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Ni1 N2 91.35(12) . .
O1 Ni1 N15 89.02(12) . .
N2 Ni1 N15 178.87(14) . .
O1 Ni1 O4 85.34(11) . .
N2 Ni1 O4 89.35(12) . .
N15 Ni1 O4 91.75(12) . .
O1 Ni1 N1 168.78(13) . .
N2 Ni1 N1 77.59(14) . .
N15 Ni1 N1 102.08(14) . .
O4 Ni1 N1 92.58(12) . .
O1 Ni1 N16 93.71(13) . .
N2 Ni1 N16 100.73(13) . .
N15 Ni1 N16 78.18(13) . .
O4 Ni1 N16 169.90(12) . .
N1 Ni1 N16 90.24(14) . .
O1 Ni2 N6 89.79(13) . .
O1 Ni2 N3 91.05(13) . .
N6 Ni2 N3 179.13(15) . .
O1 Ni2 N5 91.73(13) . .
N6 Ni2 N5 78.18(15) . .
N3 Ni2 N5 102.04(14) . .
O1 Ni2 N4 168.44(13) . .
N6 Ni2 N4 101.74(14) . .
N3 Ni2 N4 77.43(14) . .
N5 Ni2 N4 89.85(15) . .
O1 Ni2 O2 85.71(11) . .
N6 Ni2 O2 91.79(13) . .
N3 Ni2 O2 88.02(13) . .
N5 Ni2 O2 169.67(13) . .
N4 Ni2 O2 94.66(14) . .
O3 Ni3 N10 92.17(13) . .
O3 Ni3 N7 89.59(13) . .
N10 Ni3 N7 177.88(14) . .
O3 Ni3 N8 95.23(13) . .
N10 Ni3 N8 100.19(15) . .
N7 Ni3 N8 78.47(15) . .
O3 Ni3 N9 169.37(14) . .
N10 Ni3 N9 77.21(14) . .
N7 Ni3 N9 101.02(15) . .
N8 Ni3 N9 86.44(15) . .
O3 Ni3 O2 87.21(11) . .
N10 Ni3 O2 89.88(13) . .
N7 Ni3 O2 91.38(13) . .
N8 Ni3 O2 169.53(13) . .
N9 Ni3 O2 93.04(13) . .
O3 Ni4 N11 91.63(13) . .
O3 Ni4 N14 89.90(12) . .
N11 Ni4 N14 178.47(14) . .
O3 Ni4 O4 86.84(11) . .
N11 Ni4 O4 89.04(12) . .
N14 Ni4 O4 91.03(12) . .
O3 Ni4 N13 92.33(13) . .
N11 Ni4 N13 102.16(14) . .
N14 Ni4 N13 77.78(13) . .
O4 Ni4 N13 168.79(12) . .
O3 Ni4 N12 168.58(13) . .
N11 Ni4 N12 76.98(14) . .
N14 Ni4 N12 101.49(14) . .
O4 Ni4 N12 92.02(12) . .
N13 Ni4 N12 90.96(13) . .
Ni2 O1 Ni1 115.14(13) . .
Ni3 O2 Ni2 112.19(13) . .
Ni3 O3 Ni4 113.34(13) . .
Ni1 O4 Ni4 113.40(12) . .
C1 N1 C5 118.4(4) . .
C1 N1 Ni1 125.8(3) . .
C5 N1 Ni1 115.5(3) . .
N1 C1 C2 123.0(4) . .
C3 C2 C1 118.3(4) . .
C2 C3 C4 119.6(4) . .
C5 C4 C3 118.6(4) . .
N1 C5 C4 122.0(4) . .
N1 C5 C6 114.2(4) . .
C4 C5 C6 123.7(4) . .
N2 C6 C7 121.0(4) . .
N2 C6 C5 113.9(4) . .
C7 C6 C5 125.0(4) . .
N3 N2 C6 121.1(3) . .
N3 N2 Ni1 119.9(3) . .
C6 N2 Ni1 117.9(3) . .
C8 C7 C6 117.7(4) . .
C7 C8 C9 118.4(4) . .
N3 C9 C8 120.9(4) . .
N3 C9 C10 113.8(4) . .
C8 C9 C10 125.3(4) . .
N2 N3 C9 120.8(3) . .
N2 N3 Ni2 120.1(3) . .
C9 N3 Ni2 117.7(3) . .
N4 C10 C11 122.3(5) . .
N4 C10 C9 114.3(4) . .
C11 C10 C9 123.4(4) . .
C12 C11 C10 118.7(5) . .
C11 C12 C13 119.4(6) . .
C14 C13 C12 118.7(6) . .
N4 C14 C13 122.9(5) . .
C14 N4 C10 118.0(4) . .
C14 N4 Ni2 125.9(3) . .
C10 N4 Ni2 115.4(3) . .
C15 N5 C19 119.0(4) . .
C15 N5 Ni2 125.7(3) . .
C19 N5 Ni2 115.3(3) . .
N5 C15 C16 122.0(4) . .
C17 C16 C15 118.7(5) . .
C18 C17 C16 119.9(5) . .
C17 C18 C19 119.0(5) . .
N5 C19 C18 121.4(5) . .
N5 C19 C20 115.2(4) . .
C18 C19 C20 123.3(4) . .
N6 C20 C21 120.8(5) . .
N6 C20 C19 114.2(4) . .
C21 C20 C19 124.9(4) . .
N7 N6 C20 120.7(4) . .
N7 N6 Ni2 121.4(3) . .
C20 N6 Ni2 116.6(3) . .
C22 C21 C20 118.1(5) . .
C21 C22 C23 119.0(5) . .
N7 C23 C22 120.0(5) . .
N7 C23 C24 114.8(4) . .
C22 C23 C24 125.2(4) . .
N6 N7 C23 121.3(4) . .
N6 N7 Ni3 121.2(3) . .
C23 N7 Ni3 115.5(3) . .
N8 C24 C25 122.1(5) . .
N8 C24 C23 114.5(4) . .
C25 C24 C23 123.4(5) . .
C24 C25 C26 118.7(5) . .
C27 C26 C25 119.4(5) . .
C26 C27 C28 118.8(5) . .
N8 C28 C27 122.5(5) . .
C28 N8 C24 118.4(4) . .
C28 N8 Ni3 125.7(3) . .
C24 N8 Ni3 115.1(3) . .
C29 N9 C33 118.3(4) . .
C29 N9 Ni3 125.3(3) . .
C33 N9 Ni3 115.4(3) . .
N9 C29 C30 122.4(6) . .
C31 C30 C29 119.1(6) . .
C30 C31 C32 119.8(6) . .
C33 C32 C31 118.0(6) . .
N9 C33 C32 122.3(5) . .
N9 C33 C34 114.4(4) . .
C32 C33 C34 123.3(5) . .
N10 C34 C35 121.0(4) . .
N10 C34 C33 113.7(4) . .
C35 C34 C33 125.2(4) . .
C34 N10 N11 120.8(4) . .
C34 N10 Ni3 118.3(3) . .
N11 N10 Ni3 119.7(3) . .
C36 C35 C34 118.1(4) . .
C35 C36 C37 118.1(4) . .
N11 C37 C36 120.9(4) . .
N11 C37 C38 114.0(4) . .
C36 C37 C38 124.9(4) . .
C37 N11 N10 120.7(4) . .
C37 N11 Ni4 118.3(3) . .
N10 N11 Ni4 119.8(3) . .
N12 C38 C39 121.7(4) . .
N12 C38 C37 114.7(4) . .
C39 C38 C37 123.5(4) . .
C40 C39 C38 119.4(5) . .
C39 C40 C41 118.9(5) . .
C42 C41 C40 118.7(5) . .
N12 C42 C41 122.6(4) . .
C42 N12 C38 118.7(4) . .
C42 N12 Ni4 125.6(3) . .
C38 N12 Ni4 115.7(3) . .
C43 N13 C47 118.0(4) . .
C43 N13 Ni4 126.6(3) . .
C47 N13 Ni4 115.4(3) . .
N13 C43 C44 122.9(4) . .
C43 C44 C45 119.0(4) . .
C44 C45 C46 118.6(4) . .
C47 C46 C45 119.4(5) . .
N13 C47 C46 122.2(4) . .
N13 C47 C48 114.8(4) . .
C46 C47 C48 123.0(4) . .
N14 C48 C49 121.7(4) . .
N14 C48 C47 114.4(4) . .
C49 C48 C47 123.8(4) . .
C48 N14 N15 120.2(3) . .
C48 N14 Ni4 117.0(3) . .
N15 N14 Ni4 121.5(3) . .
C50 C49 C48 117.8(4) . .
C49 C50 C51 118.6(4) . .
N15 C51 C50 120.8(4) . .
N15 C51 C52 114.4(4) . .
C50 C51 C52 124.7(4) . .
N14 N15 C51 120.8(3) . .
N14 N15 Ni1 120.8(2) . .
C51 N15 Ni1 116.8(3) . .
N16 C52 C53 122.1(4) . .
N16 C52 C51 114.8(4) . .
C53 C52 C51 123.1(4) . .
C52 C53 C54 118.5(4) . .
C55 C54 C53 119.4(4) . .
C54 C55 C56 119.0(4) . .
N16 C56 C55 122.2(4) . .
C56 N16 C52 118.8(4) . .
C56 N16 Ni1 126.0(3) . .
C52 N16 Ni1 115.2(3) . .
O5 Ni5 N31 90.11(13) . .
O5 Ni5 N18 91.16(13) . .
N31 Ni5 N18 178.38(15) . .
O5 Ni5 N32 93.30(14) . .
N31 Ni5 N32 78.10(15) . .
N18 Ni5 N32 102.83(16) . .
O5 Ni5 N17 169.28(14) . .
N31 Ni5 N17 100.59(15) . .
N18 Ni5 N17 78.13(16) . .
N32 Ni5 N17 89.62(16) . .
O5 Ni5 O8 86.72(12) . .
N31 Ni5 O8 91.68(13) . .
N18 Ni5 O8 87.39(14) . .
N32 Ni5 O8 169.77(14) . .
N17 Ni5 O8 92.24(15) . .
O5 Ni6 O6 86.78(12) . .
O5 Ni6 N22 89.85(13) . .
O6 Ni6 N22 90.48(13) . .
O5 Ni6 N19 91.05(13) . .
O6 Ni6 N19 89.58(14) . .
N22 Ni6 N19 179.10(15) . .
O5 Ni6 N20 168.51(14) . .
O6 Ni6 N20 93.28(13) . .
N22 Ni6 N20 101.63(15) . .
N19 Ni6 N20 77.46(15) . .
O5 Ni6 N21 93.61(13) . .
O6 Ni6 N21 168.34(13) . .
N22 Ni6 N21 77.87(14) . .
N19 Ni6 N21 102.06(15) . .
N20 Ni6 N21 88.65(14) . .
O7 Ni7 O6 86.01(13) . .
O7 Ni7 N26 90.13(14) . .
O6 Ni7 N26 89.32(14) . .
O7 Ni7 N23 91.19(13) . .
O6 Ni7 N23 90.23(13) . .
N26 Ni7 N23 178.57(15) . .
O7 Ni7 N25 167.47(15) . .
O6 Ni7 N25 92.97(14) . .
N26 Ni7 N25 77.37(16) . .
N23 Ni7 N25 101.30(16) . .
O7 Ni7 N24 96.81(14) . .
O6 Ni7 N24 167.62(14) . .
N26 Ni7 N24 102.70(16) . .
N23 Ni7 N24 77.68(15) . .
N25 Ni7 N24 86.85(16) . .
O7 Ni8 N27 90.12(14) . .
O7 Ni8 N30 91.56(13) . .
N27 Ni8 N30 178.30(15) . .
O7 Ni8 O8 85.70(13) . .
N27 Ni8 O8 88.05(14) . .
N30 Ni8 O8 91.87(14) . .
O7 Ni8 N28 167.72(15) . .
N27 Ni8 N28 77.62(16) . .
N30 Ni8 N28 100.69(15) . .
O8 Ni8 N28 93.00(14) . .
O7 Ni8 N29 97.41(14) . .
N27 Ni8 N29 102.31(15) . .
N30 Ni8 N29 77.67(15) . .
O8 Ni8 N29 169.13(14) . .
N28 Ni8 N29 86.13(15) . .
Ni5 O5 Ni6 114.42(13) . .
Ni6 O6 Ni7 115.03(13) . .
Ni7 O7 Ni8 116.06(14) . .
Ni8 O8 Ni5 112.04(14) . .
C57 N17 C61 118.8(4) . .
C57 N17 Ni5 126.2(3) . .
C61 N17 Ni5 114.9(3) . .
N17 C57 C58 121.9(5) . .
C59 C58 C57 119.0(5) . .
C58 C59 C60 119.8(5) . .
C59 C60 C61 119.1(5) . .
N17 C61 C60 121.4(5) . .
N17 C61 C62 114.8(4) . .
C60 C61 C62 123.7(5) . .
C62 N18 N19 120.6(4) . .
C62 N18 Ni5 116.9(3) . .
N19 N18 Ni5 120.6(3) . .
N18 C62 C63 120.8(5) . .
N18 C62 C61 114.2(5) . .
C63 C62 C61 124.9(5) . .
C64 C63 C62 118.5(5) . .
C63 C64 C65 118.0(5) . .
N19 C65 C64 121.3(5) . .
N19 C65 C66 114.2(4) . .
C64 C65 C66 124.3(5) . .
N18 N19 C65 120.8(4) . .
N18 N19 Ni6 119.8(3) . .
C65 N19 Ni6 117.0(3) . .
N20 C66 C67 122.2(5) . .
N20 C66 C65 114.2(4) . .
C67 C66 C65 123.5(5) . .
C68 C67 C66 118.5(5) . .
C69 C68 C67 119.6(5) . .
C68 C69 C70 118.7(5) . .
N20 C70 C69 122.8(5) . .
C70 N20 C66 118.1(4) . .
C70 N20 Ni6 126.1(3) . .
C66 N20 Ni6 115.4(3) . .
C71 N21 C75 117.9(4) . .
C71 N21 Ni6 127.0(3) . .
C75 N21 Ni6 115.0(3) . .
N21 C71 C72 123.5(4) . .
C73 C72 C71 118.5(4) . .
C72 C73 C74 118.8(4) . .
C75 C74 C73 119.2(4) . .
N21 C75 C74 122.1(4) . .
N21 C75 C76 114.9(4) . .
C74 C75 C76 122.9(4) . .
C76 N22 N23 120.3(4) . .
C76 N22 Ni6 117.0(3) . .
N23 N22 Ni6 121.4(3) . .
N22 C76 C77 121.5(4) . .
N22 C76 C75 114.2(4) . .
C77 C76 C75 124.2(4) . .
C78 C77 C76 118.3(4) . .
C77 C78 C79 117.9(4) . .
N23 C79 C78 121.2(4) . .
N23 C79 C80 114.6(4) . .
C78 C79 C80 124.2(4) . .
C79 N23 N22 120.7(4) . .
C79 N23 Ni7 116.6(3) . .
N22 N23 Ni7 121.1(3) . .
N24 C80 C81 122.3(4) . .
N24 C80 C79 114.8(4) . .
C81 C80 C79 122.9(4) . .
C82 C81 C80 118.5(5) . .
C83 C82 C81 119.3(5) . .
C82 C83 C84 119.2(5) . .
N24 C84 C83 122.8(5) . .
C84 N24 C80 117.9(4) . .
C84 N24 Ni7 126.7(4) . .
C80 N24 Ni7 114.6(3) . .
C85 N25 C89 118.6(5) . .
C85 N25 Ni7 125.1(4) . .
C89 N25 Ni7 116.2(3) . .
N25 C85 C86 122.1(6) . .
C87 C86 C85 118.4(6) . .
C86 C87 C88 119.7(6) . .
C87 C88 C89 118.7(6) . .
N25 C89 C88 122.4(5) . .
N25 C89 C90 114.6(4) . .
C88 C89 C90 122.9(5) . .
N27 N26 C90 121.2(4) . .
N27 N26 Ni7 120.3(3) . .
C90 N26 Ni7 117.1(3) . .
N26 C90 C91 120.7(5) . .
N26 C90 C89 114.2(4) . .
C91 C90 C89 125.0(4) . .
C92 C91 C90 117.7(5) . .
C91 C92 C93 119.2(5) . .
N27 C93 C92 120.3(5) . .
N27 C93 C94 114.3(4) . .
C92 C93 C94 125.3(5) . .
N26 N27 C93 120.6(4) . .
N26 N27 Ni8 120.7(3) . .
C93 N27 Ni8 117.3(3) . .
N28 C94 C95 121.7(5) . .
N28 C94 C93 114.7(4) . .
C95 C94 C93 123.5(5) . .
C96 C95 C94 118.7(6) . .
C95 C96 C97 119.4(5) . .
C98 C97 C96 119.3(6) . .
N28 C98 C97 121.7(6) . .
C98 N28 C94 119.2(4) . .
C98 N28 Ni8 125.2(3) . .
C94 N28 Ni8 115.1(3) . .
C99 N29 C103 118.4(4) . .
C99 N29 Ni8 126.1(3) . .
C103 N29 Ni8 115.0(3) . .
N29 C99 C100 122.8(5) . .
C101 C100 C99 118.8(5) . .
C100 C101 C102 118.9(5) . .
C101 C102 C103 119.3(4) . .
N29 C103 C102 121.7(4) . .
N29 C103 C104 115.0(4) . .
C102 C103 C104 123.2(4) . .
N31 N30 C104 120.7(4) . .
N31 N30 Ni8 121.0(3) . .
C104 N30 Ni8 117.0(3) . .
N30 C104 C105 120.9(4) . .
N30 C104 C103 114.3(4) . .
C105 C104 C103 124.7(4) . .
C106 C105 C104 118.4(4) . .
C105 C106 C107 118.2(4) . .
N31 C107 C106 121.2(4) . .
N31 C107 C108 114.6(4) . .
C106 C107 C108 124.2(4) . .
N30 N31 C107 120.5(4) . .
N30 N31 Ni5 121.7(3) . .
C107 N31 Ni5 117.0(3) . .
N32 C108 C109 122.3(4) . .
N32 C108 C107 114.7(4) . .
C109 C108 C107 123.0(4) . .
C108 C109 C110 118.6(5) . .
C111 C110 C109 119.4(5) . .
C110 C111 C112 119.2(5) . .
N32 C112 C111 122.8(5) . .
C112 N32 C108 117.6(4) . .
C112 N32 Ni5 127.0(3) . .
C108 N32 Ni5 115.3(3) . .
O4P Cl1 O3P 112.7(3) . .
O4P Cl1 O2P 108.6(3) . .
O3P Cl1 O2P 107.1(3) . .
O4P Cl1 O1P 110.0(2) . .
O3P Cl1 O1P 109.2(2) . .
O2P Cl1 O1P 109.1(2) . .
O7P Cl2 O6P 115.0(4) . .
O7P Cl2 O8P 107.0(6) . .
O6P Cl2 O8P 104.1(5) . .
O7P Cl2 O5P 111.3(3) . .
O6P Cl2 O5P 111.2(3) . .
O8P Cl2 O5P 107.8(3) . .
O10P Cl3 O12P 107.6(3) . .
O10P Cl3 O11P 110.1(3) . .
O12P Cl3 O11P 108.0(4) . .
O10P Cl3 O9P 109.8(3) . .
O12P Cl3 O9P 111.4(4) . .
O11P Cl3 O9P 109.8(3) . .
O13P Cl4 O15P 107.7(3) . .
O13P Cl4 O14P 109.6(3) . .
O15P Cl4 O14P 108.4(3) . .
O13P Cl4 O16P 110.7(3) . .
O15P Cl4 O16P 110.5(3) . .
O14P Cl4 O16P 109.9(3) . .
O18P Cl5 O20P 110.8(2) . .
O18P Cl5 O17P 109.4(2) . .
O20P Cl5 O17P 110.4(2) . .
O18P Cl5 O19P 109.2(2) . .
O20P Cl5 O19P 109.3(2) . .
O17P Cl5 O19P 107.7(3) . .
O24P Cl6 O22P 112.1(3) . .
O24P Cl6 O23P 109.6(3) . .
O22P Cl6 O23P 107.8(2) . .
O24P Cl6 O21P 109.9(3) . .
O22P Cl6 O21P 108.2(3) . .
O23P Cl6 O21P 109.2(2) . .
O28A Cl7 O25P 119.4(11) . .
O25P Cl7 O27P 108.5(4) . .
O28A Cl7 O27A 111.2(13) . .
O25P Cl7 O27A 101.7(10) . .
O28A Cl7 O26A 110.9(12) . .
O25P Cl7 O26A 99.5(9) . .
O27A Cl7 O26A 113.5(11) . .
O25P Cl7 O28P 107.2(5) . .
O27P Cl7 O28P 110.3(5) . .
O25P Cl7 O26P 114.8(4) . .
O27P Cl7 O26P 108.3(5) . .
O28P Cl7 O26P 107.7(4) . .
O30P Cl8 O31P 125.1(8) . .
O31A Cl8 O30A 126.2(10) . .
O30P Cl8 O29P 114.3(9) . .
O31P Cl8 O29P 114.7(8) . .
O31A Cl8 O29A 117.2(10) . .
O30A Cl8 O29A 115.7(11) . .
O30P Cl8 O32P 100.9(6) . .
O31P Cl8 O32P 96.2(5) . .
O29P Cl8 O32P 97.2(8) . .
O31A Cl8 O32A 96.0(7) . .
O30A Cl8 O32A 91.7(7) . .
O29A Cl8 O32A 91.8(10) . .
O33P Cl9 Cl9 60.2(2) 2_666 2_666
O33P Cl9 O33P 120.1(2) 2_666 .
Cl9 Cl9 O33P 59.9(2) 2_666 .
O33P Cl9 O34P 108.6(4) 2_666 .
Cl9 Cl9 O34P 126.5(5) 2_666 .
O33P Cl9 O34P 106.0(4) . .
O33P Cl9 O35P 107.4(4) 2_666 .
Cl9 Cl9 O35P 127.3(5) 2_666 .
O33P Cl9 O35P 107.8(4) . .
O34P Cl9 O35P 106.3(6) . .
Cl9 O33P Cl9 59.9(2) 2_666 .
O45P Cl12 O47P 120.3(12) . .
O45P Cl12 O48P 122.0(7) . .
O47P Cl12 O48P 106.6(11) . .
O45P Cl12 O46P 101.1(9) . .
O47P Cl12 O46P 99.6(11) . .
O48P Cl12 O46P 102.7(9) . .
Cl12 O46P O38P 106.2(12) . .
O39P Cl10 O40P 109.5(5) . .
O39P Cl10 O37P 107.3(7) . .
O40P Cl10 O37P 119.3(7) . .
O39P Cl10 O38P 110.3(6) . .
O40P Cl10 O38P 101.6(5) . .
O37P Cl10 O38P 108.7(5) . .
Cl10 O38P O46P 157.5(9) . .
Cl10 O39P O6W 108.4(8) . .
O42P Cl11 O44P 124.1(9) . .
O42P Cl11 O41P 112.3(8) . .
O44P Cl11 O41P 106.8(8) . .
O43A Cl11 O41P 137.7(10) . .
O43A Cl11 O42A 113.8(13) . .
O41P Cl11 O42A 106.1(12) . .
O43A Cl11 O44A 98.8(12) . .
O41P Cl11 O44A 90.2(10) . .
O42A Cl11 O44A 96.2(12) . .
O42P Cl11 O43P 108.0(8) . .
O44P Cl11 O43P 101.5(7) . .
O41P Cl11 O43P 101.2(7) . .
O13W O14W O10W 153.4(17) . .
C2S C1S O1S 116.2(6) . .
O2S C3S C4S 109.9(7) . .
O3S C5S C6S 108.7(6) . .
C8SA C7SA O4S 144.6(14) . .
C8SB C7SB O4S 142.6(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 2.012(3) .
Ni1 N2 2.057(3) .
Ni1 N15 2.059(3) .
Ni1 O4 2.074(3) .
Ni1 N1 2.080(4) .
Ni1 N16 2.090(3) .
Ni2 O1 2.004(3) .
Ni2 N6 2.057(4) .
Ni2 N3 2.066(3) .
Ni2 N5 2.078(4) .
Ni2 N4 2.093(4) .
Ni2 O2 2.096(3) .
Ni3 O3 2.017(3) .
Ni3 N10 2.049(4) .
Ni3 N7 2.065(4) .
Ni3 N8 2.075(4) .
Ni3 N9 2.089(4) .
Ni3 O2 2.095(3) .
Ni4 O3 2.024(3) .
Ni4 N11 2.064(3) .
Ni4 N14 2.074(3) .
Ni4 O4 2.075(3) .
Ni4 N13 2.087(3) .
Ni4 N12 2.099(4) .
N1 C1 1.334(6) .
N1 C5 1.366(5) .
C1 C2 1.389(7) .
C2 C3 1.381(7) .
C3 C4 1.398(7) .
C4 C5 1.378(6) .
C5 C6 1.481(6) .
C6 N2 1.331(5) .
C6 C7 1.408(6) .
N2 N3 1.327(5) .
C7 C8 1.374(6) .
C8 C9 1.402(6) .
C9 N3 1.333(5) .
C9 C10 1.487(6) .
C10 N4 1.359(6) .
C10 C11 1.378(7) .
C11 C12 1.378(8) .
C12 C13 1.388(10) .
C13 C14 1.373(8) .
C14 N4 1.337(6) .
N5 C15 1.339(6) .
N5 C19 1.349(6) .
C15 C16 1.392(7) .
C16 C17 1.375(8) .
C17 C18 1.371(8) .
C18 C19 1.395(7) .
C19 C20 1.478(7) .
C20 N6 1.343(6) .
C20 C21 1.399(7) .
N6 N7 1.332(5) .
C21 C22 1.372(8) .
C22 C23 1.406(7) .
C23 N7 1.336(6) .
C23 C24 1.482(7) .
C24 N8 1.348(6) .
C24 C25 1.381(7) .
C25 C26 1.381(9) .
C26 C27 1.377(9) .
C27 C28 1.378(7) .
C28 N8 1.339(6) .
N9 C29 1.328(7) .
N9 C33 1.354(6) .
C29 C30 1.387(8) .
C30 C31 1.353(11) .
C31 C32 1.392(9) .
C32 C33 1.380(7) .
C33 C34 1.476(6) .
C34 N10 1.331(6) .
C34 C35 1.404(6) .
N10 N11 1.336(5) .
C35 C36 1.368(7) .
C36 C37 1.409(6) .
C37 N11 1.329(5) .
C37 C38 1.481(6) .
C38 N12 1.354(6) .
C38 C39 1.382(6) .
C39 C40 1.380(7) .
C40 C41 1.389(7) .
C41 C42 1.385(7) .
C42 N12 1.333(6) .
N13 C43 1.339(6) .
N13 C47 1.355(5) .
C43 C44 1.380(7) .
C44 C45 1.385(7) .
C45 C46 1.388(7) .
C46 C47 1.376(6) .
C47 C48 1.490(6) .
C48 N14 1.329(5) .
C48 C49 1.402(6) .
N14 N15 1.330(5) .
C49 C50 1.360(6) .
C50 C51 1.397(6) .
C51 N15 1.338(5) .
C51 C52 1.491(6) .
C52 N16 1.353(5) .
C52 C53 1.382(6) .
C53 C54 1.395(7) .
C54 C55 1.373(7) .
C55 C56 1.390(7) .
C56 N16 1.336(6) .
Ni5 O5 2.022(3) .
Ni5 N31 2.061(4) .
Ni5 N18 2.064(4) .
Ni5 N32 2.084(4) .
Ni5 N17 2.085(4) .
Ni5 O8 2.100(3) .
Ni6 O5 2.033(3) .
Ni6 O6 2.063(3) .
Ni6 N22 2.065(4) .
Ni6 N19 2.066(4) .
Ni6 N20 2.091(4) .
Ni6 N21 2.092(4) .
Ni7 O7 2.015(3) .
Ni7 O6 2.063(3) .
Ni7 N26 2.071(4) .
Ni7 N23 2.074(4) .
Ni7 N25 2.086(4) .
Ni7 N24 2.109(4) .
Ni8 O7 2.016(3) .
Ni8 N27 2.062(4) .
Ni8 N30 2.064(4) .
Ni8 O8 2.092(3) .
Ni8 N28 2.092(4) .
Ni8 N29 2.096(4) .
N17 C57 1.339(6) .
N17 C61 1.357(7) .
C57 C58 1.399(7) .
C58 C59 1.360(9) .
C59 C60 1.383(9) .
C60 C61 1.385(7) .
C61 C62 1.491(8) .
N18 C62 1.328(6) .
N18 N19 1.331(5) .
C62 C63 1.409(8) .
C63 C64 1.360(9) .
C64 C65 1.396(7) .
C65 N19 1.331(6) .
C65 C66 1.479(7) .
C66 N20 1.356(6) .
C66 C67 1.391(7) .
C67 C68 1.385(8) .
C68 C69 1.378(8) .
C69 C70 1.388(7) .
C70 N20 1.340(6) .
N21 C71 1.330(6) .
N21 C75 1.355(6) .
C71 C72 1.385(7) .
C72 C73 1.383(7) .
C73 C74 1.390(7) .
C74 C75 1.383(6) .
C75 C76 1.488(6) .
N22 C76 1.330(6) .
N22 N23 1.334(5) .
C76 C77 1.386(6) .
C77 C78 1.366(7) .
C78 C79 1.404(7) .
C79 N23 1.322(6) .
C79 C80 1.489(6) .
C80 N24 1.350(6) .
C80 C81 1.389(7) .
C81 C82 1.388(7) .
C82 C83 1.364(8) .
C83 C84 1.384(8) .
C84 N24 1.336(6) .
N25 C85 1.340(7) .
N25 C89 1.347(7) .
C85 C86 1.406(8) .
C86 C87 1.379(10) .
C87 C88 1.384(9) .
C88 C89 1.387(7) .
C89 C90 1.482(7) .
N26 N27 1.321(6) .
N26 C90 1.341(6) .
C90 C91 1.393(7) .
C91 C92 1.370(8) .
C92 C93 1.396(7) .
C93 N27 1.338(6) .
C93 C94 1.474(8) .
C94 N28 1.359(7) .
C94 C95 1.390(7) .
C95 C96 1.384(10) .
C96 C97 1.388(10) .
C97 C98 1.386(7) .
C98 N28 1.343(7) .
N29 C99 1.333(6) .
N29 C103 1.354(6) .
C99 C100 1.390(7) .
C100 C101 1.380(7) .
C101 C102 1.382(7) .
C102 C103 1.392(6) .
C103 C104 1.477(6) .
N30 N31 1.331(5) .
N30 C104 1.334(6) .
C104 C105 1.405(6) .
C105 C106 1.362(7) .
C106 C107 1.399(6) .
C107 N31 1.339(6) .
C107 C108 1.481(6) .
C108 N32 1.364(6) .
C108 C109 1.384(7) .
C109 C110 1.389(7) .
C110 C111 1.370(8) .
C111 C112 1.382(8) .
C112 N32 1.342(6) .
Cl1 O4P 1.416(4) .
Cl1 O3P 1.427(4) .
Cl1 O2P 1.439(4) .
Cl1 O1P 1.443(3) .
Cl2 O7P 1.367(5) .
Cl2 O6P 1.379(5) .
Cl2 O8P 1.427(6) .
Cl2 O5P 1.438(3) .
Cl3 O10P 1.405(4) .
Cl3 O12P 1.432(6) .
Cl3 O11P 1.438(5) .
Cl3 O9P 1.440(5) .
Cl4 O13P 1.416(4) .
Cl4 O15P 1.425(5) .
Cl4 O14P 1.434(5) .
Cl4 O16P 1.443(5) .
Cl5 O18P 1.431(4) .
Cl5 O20P 1.435(4) .
Cl5 O17P 1.437(4) .
Cl5 O19P 1.440(4) .
Cl6 O24P 1.415(4) .
Cl6 O22P 1.433(4) .
Cl6 O23P 1.443(4) .
Cl6 O21P 1.444(4) .
Cl7 O28A 1.412(12) .
Cl7 O25P 1.418(4) .
Cl7 O27P 1.422(6) .
Cl7 O27A 1.423(12) .
Cl7 O26A 1.437(11) .
Cl7 O28P 1.438(6) .
Cl7 O26P 1.440(6) .
Cl8 O30P 1.339(8) .
Cl8 O31A 1.344(10) .
Cl8 O31P 1.370(9) .
Cl8 O30A 1.390(11) .
Cl8 O29P 1.429(9) .
Cl8 O29A 1.435(10) .
Cl8 O32P 1.609(7) .
Cl8 O32A 1.660(8) .
Cl9 O33P 1.373(4) 2_666
Cl9 Cl9 1.373(5) 2_666
Cl9 O33P 1.376(4) .
Cl9 O34P 1.432(7) .
Cl9 O35P 1.443(8) .
O33P Cl9 1.373(4) 2_666
Cl12 O45P 1.218(7) .
Cl12 O47P 1.350(14) .
Cl12 O48P 1.381(10) .
Cl12 O46P 1.440(14) .
O46P O38P 1.65(2) .
Cl10 O39P 1.410(8) .
Cl10 O40P 1.422(8) .
Cl10 O37P 1.435(9) .
Cl10 O38P 1.452(8) .
O39P O6W 1.444(14) .
Cl11 O42P 1.330(10) .
Cl11 O44P 1.367(10) .
Cl11 O43A 1.368(12) .
Cl11 O41P 1.426(8) .
Cl11 O42A 1.429(12) .
Cl11 O44A 1.498(13) .
Cl11 O43P 1.519(11) .
O10W O14W 1.69(2) .
O13W O14W 1.167(19) .
O1S C1S 1.440(7) .
C1S C2S 1.426(9) .
O2S C3S 1.413(8) .
C3S C4S 1.549(13) .
O3S C5S 1.433(8) .
C5S C6S 1.505(11) .
O4S C7SB 1.456(12) .
O4S C7SA 1.462(11) .
C7SA C8SA 1.081(13) .
C7SB C8SB 1.078(13) .
