#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:05:04 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178489 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/00/4060073.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_4060073
loop_
_publ_author_name
'Jens Langer'
'Helmar Görls'
'Reinald Fischer'
'Dirk Walther'
_publ_section_title
;
 Organometallic Nickelamacrocycles of the Type [(R2R'P)Ni(C2H4COO)]n:
 Synthesis and Self-Assembly to Form Different Molecular Architectures
 Tuned by the Phosphine
;
_journal_name_full               Organometallics
_journal_page_first              272
_journal_page_last               279
_journal_paper_doi               10.1021/om040111x
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C54 H114 Ni6 O12 P6 * C3 H7 N O'
_chemical_formula_sum            'C57 H121 N Ni6 O13 P6'
_chemical_formula_weight         1566.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.279(2)
_cell_angle_beta                 104.586(2)
_cell_angle_gamma                93.720(2)
_cell_formula_units_Z            2
_cell_length_a                   15.0676(5)
_cell_length_b                   16.0297(5)
_cell_length_c                   16.1476(6)
_cell_measurement_temperature    183(2)
_cell_volume                     3714.2(2)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0960
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25864
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    1.672
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.341
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         16553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0596P)²+6.6641P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1653
_reflns_number_gt                10794
_reflns_number_total             16553
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'NONE' changed to 'none' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4060073
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
NiA Ni 0.42268(4) 0.67056(4) 0.48016(4) 0.03069(15) Uani 1 1 d . . .
P1A P 0.40592(9) 0.58699(8) 0.36161(9) 0.0329(3) Uani 1 1 d . . .
O1A O 0.4237(2) 0.7571(2) 0.5765(2) 0.0334(8) Uani 1 1 d . . .
O2A O 0.3336(2) 0.8432(2) 0.6305(2) 0.0374(8) Uani 1 1 d . . .
C1A C 0.2912(4) 0.6629(4) 0.4566(4) 0.0409(13) Uani 1 1 d . . .
H1AA H 0.2625 0.6525 0.3932 0.049 Uiso 1 1 calc R . .
H1AB H 0.2682 0.6158 0.4818 0.049 Uiso 1 1 calc R . .
C2A C 0.2679(4) 0.7471(4) 0.4980(4) 0.0424(13) Uani 1 1 d . . .
H2AA H 0.2567 0.7860 0.4550 0.051 Uiso 1 1 calc R . .
H2AB H 0.2110 0.7380 0.5171 0.051 Uiso 1 1 calc R . .
C3A C 0.3467(4) 0.7861(3) 0.5751(3) 0.0349(11) Uani 1 1 d . . .
C4A C 0.5120(4) 0.5553(3) 0.3357(4) 0.0381(12) Uani 1 1 d . . .
H4AA H 0.4961 0.5266 0.2745 0.046 Uiso 1 1 calc R . .
H4AB H 0.5539 0.6070 0.3408 0.046 Uiso 1 1 calc R . .
C5A C 0.5634(4) 0.4964(4) 0.3929(4) 0.0492(15) Uani 1 1 d . . .
H5AA H 0.6204 0.4850 0.3766 0.074 Uiso 1 1 calc R . .
H5AB H 0.5243 0.4430 0.3849 0.074 Uiso 1 1 calc R . .
H5AC H 0.5784 0.5235 0.4538 0.074 Uiso 1 1 calc R . .
C6A C 0.3531(4) 0.6375(3) 0.2687(4) 0.0403(12) Uani 1 1 d . . .
H6AA H 0.3627 0.6050 0.2152 0.048 Uiso 1 1 calc R . .
H6AB H 0.2859 0.6357 0.2621 0.048 Uiso 1 1 calc R . .
C7A C 0.3931(4) 0.7285(4) 0.2789(4) 0.0507(15) Uani 1 1 d . . .
H7AA H 0.3657 0.7517 0.2265 0.076 Uiso 1 1 calc R . .
H7AB H 0.4600 0.7309 0.2878 0.076 Uiso 1 1 calc R . .
H7AC H 0.3793 0.7620 0.3291 0.076 Uiso 1 1 calc R . .
C8A C 0.3341(4) 0.4867(4) 0.3465(4) 0.0434(13) Uani 1 1 d . . .
H8AA H 0.3669 0.4514 0.3874 0.052 Uiso 1 1 calc R . .
H8AB H 0.2765 0.4990 0.3626 0.052 Uiso 1 1 calc R . .
C9A C 0.3084(5) 0.4350(4) 0.2555(4) 0.0622(18) Uani 1 1 d . . .
H9AA H 0.2777 0.3794 0.2561 0.093 Uiso 1 1 calc R . .
H9AB H 0.3644 0.4275 0.2360 0.093 Uiso 1 1 calc R . .
H9AC H 0.2667 0.4649 0.2158 0.093 Uiso 1 1 calc R . .
NiB Ni 0.69344(4) 0.83741(4) 0.43093(4) 0.03017(15) Uani 1 1 d . . .
P1B P 0.81142(9) 0.90731(8) 0.41366(9) 0.0315(3) Uani 1 1 d . . .
O1B O 0.5912(2) 0.7695(2) 0.4474(2) 0.0338(8) Uani 1 1 d . . .
O2B O 0.5555(2) 0.6740(2) 0.5246(2) 0.0342(8) Uani 1 1 d . . .
C1B C 0.7595(4) 0.8141(4) 0.5421(4) 0.0417(13) Uani 1 1 d . . .
H1BA H 0.8256 0.8109 0.5449 0.050 Uiso 1 1 calc R . .
H1BB H 0.7544 0.8589 0.5893 0.050 Uiso 1 1 calc R . .
C2B C 0.7142(4) 0.7289(4) 0.5503(4) 0.0387(12) Uani 1 1 d . . .
H2BA H 0.7425 0.6821 0.5229 0.046 Uiso 1 1 calc R . .
H2BB H 0.7231 0.7242 0.6122 0.046 Uiso 1 1 calc R . .
C3B C 0.6126(3) 0.7231(3) 0.5055(3) 0.0321(11) Uani 1 1 d . . .
C4B C 0.9277(3) 0.8823(3) 0.4630(4) 0.0369(12) Uani 1 1 d . . .
H4BA H 0.9724 0.9218 0.4482 0.044 Uiso 1 1 calc R . .
H4BB H 0.9383 0.8935 0.5269 0.044 Uiso 1 1 calc R . .
C5B C 0.9485(4) 0.7918(4) 0.4368(4) 0.0468(14) Uani 1 1 d . . .
H5BA H 1.0118 0.7850 0.4677 0.070 Uiso 1 1 calc R . .
H5BB H 0.9418 0.7806 0.3741 0.070 Uiso 1 1 calc R . .
H5BC H 0.9054 0.7518 0.4517 0.070 Uiso 1 1 calc R . .
C6B C 0.8233(4) 1.0215(3) 0.4537(4) 0.0390(12) Uani 1 1 d . . .
H6BA H 0.8797 1.0481 0.4432 0.047 Uiso 1 1 calc R . .
H6BB H 0.7699 1.0464 0.4206 0.047 Uiso 1 1 calc R . .
C7B C 0.8288(4) 1.0419(4) 0.5497(4) 0.0512(15) Uani 1 1 d . . .
H7BA H 0.8385 1.1035 0.5683 0.077 Uiso 1 1 calc R . .
H7BB H 0.8803 1.0158 0.5828 0.077 Uiso 1 1 calc R . .
H7BC H 0.7711 1.0195 0.5599 0.077 Uiso 1 1 calc R . .
C8B C 0.8082(4) 0.9006(4) 0.2988(4) 0.0455(14) Uani 1 1 d . . .
H8BA H 0.7954 0.8400 0.2720 0.055 Uiso 1 1 calc R . .
H8BB H 0.7551 0.9294 0.2711 0.055 Uiso 1 1 calc R . .
C9B C 0.8918(5) 0.9365(4) 0.2759(4) 0.0570(17) Uani 1 1 d . . .
H9BA H 0.8769 0.9376 0.2134 0.086 Uiso 1 1 calc R . .
H9BB H 0.9421 0.9012 0.2915 0.086 Uiso 1 1 calc R . .
H9BC H 0.9109 0.9944 0.3077 0.086 Uiso 1 1 calc R . .
NiC Ni 0.57276(4) 1.08244(4) 0.27798(4) 0.03317(16) Uani 1 1 d . . .
P1C P 0.52667(11) 1.17283(11) 0.19764(11) 0.0462(4) Uani 1 1 d . . .
O1C O 0.6128(2) 0.9907(2) 0.3382(2) 0.0363(8) Uani 1 1 d . . .
O2C O 0.6106(2) 0.8501(2) 0.3202(2) 0.0358(8) Uani 1 1 d . . .
C1C C 0.4852(5) 0.9962(4) 0.1983(4) 0.0550(17) Uani 1 1 d . . .
H1AC H 0.4243 0.9975 0.2109 0.066 Uiso 1 1 calc R . .
H1AD H 0.4781 1.0063 0.1380 0.066 Uiso 1 1 calc R . .
C2C C 0.5189(5) 0.9144(4) 0.2081(5) 0.0632(19) Uani 1 1 d . . .
H2CA H 0.5508 0.8974 0.1626 0.076 Uiso 1 1 calc R . .
H2CB H 0.4661 0.8713 0.2002 0.076 Uiso 1 1 calc R . .
C3C C 0.5840(4) 0.9172(3) 0.2954(3) 0.0356(11) Uani 1 1 d . . .
C4C C 0.5342(7) 1.1390(6) 0.0819(5) 0.095(3) Uani 1 1 d . . .
H4CA H 0.4822 1.0957 0.0508 0.114 Uiso 1 1 calc R . .
H4CB H 0.5288 1.1885 0.0514 0.114 Uiso 1 1 calc R . .
C5C C 0.6266(9) 1.1022(8) 0.0802(8) 0.129(4) Uiso 1 1 d . . .
H5CA H 0.6260 1.0804 0.0201 0.193 Uiso 1 1 calc R . .
H5CB H 0.6344 1.0560 0.1142 0.193 Uiso 1 1 calc R . .
H5CC H 0.6779 1.1469 0.1051 0.193 Uiso 1 1 calc R . .
C6C C 0.4055(6) 1.1866(6) 0.1770(6) 0.080(2) Uani 1 1 d . . .
H6CA H 0.3936 1.2359 0.1468 0.095 Uiso 1 1 calc R . .
H6CB H 0.3696 1.1359 0.1376 0.095 Uiso 1 1 calc R . .
C7C C 0.3723(6) 1.1998(6) 0.2551(5) 0.091(3) Uani 1 1 d . . .
H7CA H 0.3073 1.2102 0.2392 0.137 Uiso 1 1 calc R . .
H7CB H 0.4087 1.2488 0.2955 0.137 Uiso 1 1 calc R . .
H7CC H 0.3786 1.1492 0.2828 0.137 Uiso 1 1 calc R . .
C8C C 0.5948(5) 1.2763(4) 0.2310(5) 0.0603(18) Uani 1 1 d . . .
H8CA H 0.5901 1.2997 0.2898 0.072 Uiso 1 1 calc R . .
H8CB H 0.6601 1.2672 0.2361 0.072 Uiso 1 1 calc R . .
C9C C 0.5705(7) 1.3436(4) 0.1737(5) 0.075(2) Uani 1 1 d . . .
H9CA H 0.6040 1.3984 0.2040 0.113 Uiso 1 1 calc R . .
H9CB H 0.5040 1.3479 0.1606 0.113 Uiso 1 1 calc R . .
H9CC H 0.5879 1.3276 0.1195 0.113 Uiso 1 1 calc R . .
NiD Ni 1.11172(4) 0.78781(4) 0.01757(4) 0.03324(16) Uani 1 1 d . . .
P1D P 1.14390(10) 0.89611(9) 0.11628(10) 0.0379(3) Uani 1 1 d . . .
O1D O 1.0962(2) 0.6915(2) -0.0730(2) 0.0370(8) Uani 1 1 d . . .
O2D O 1.1745(3) 0.6029(2) -0.1386(3) 0.0469(10) Uani 1 1 d . . .
C1D C 1.2381(4) 0.7669(5) 0.0491(5) 0.066(2) Uani 1 1 d . . .
H1DA H 1.2776 0.8174 0.0456 0.079 Uiso 1 1 calc R . .
H1DB H 1.2553 0.7563 0.1097 0.079 Uiso 1 1 calc R . .
C2D C 1.2534(5) 0.6954(6) -0.0072(6) 0.093(3) Uani 1 1 d . . .
H2DA H 1.2741 0.6506 0.0273 0.111 Uiso 1 1 calc R . .
H2DB H 1.3034 0.7123 -0.0331 0.111 Uiso 1 1 calc R . .
C3D C 1.1695(4) 0.6602(4) -0.0783(4) 0.0437(13) Uani 1 1 d . . .
C4D C 1.0456(4) 0.9543(4) 0.1249(4) 0.0448(14) Uani 1 1 d . . .
H4DA H 1.0137 0.9640 0.0661 0.054 Uiso 1 1 calc R . .
H4DB H 1.0021 0.9176 0.1442 0.054 Uiso 1 1 calc R . .
C5D C 1.0655(5) 1.0389(4) 0.1850(6) 0.072(2) Uani 1 1 d . . .
H5DA H 1.0075 1.0635 0.1845 0.107 Uiso 1 1 calc R . .
H5DB H 1.1062 1.0774 0.1654 0.107 Uiso 1 1 calc R . .
H5DC H 1.0956 1.0307 0.2441 0.107 Uiso 1 1 calc R . .
C6D C 1.1953(4) 0.8763(4) 0.2259(4) 0.0499(15) Uani 1 1 d . . .
H6DA H 1.2602 0.8652 0.2313 0.060 Uiso 1 1 calc R . .
H6DB H 1.1952 0.9276 0.2681 0.060 Uiso 1 1 calc R . .
C7D C 1.1434(5) 0.8006(4) 0.2484(4) 0.0612(18) Uani 1 1 d . . .
H7DA H 1.1726 0.7933 0.3081 0.092 Uiso 1 1 calc R . .
H7DB H 1.1455 0.7491 0.2084 0.092 Uiso 1 1 calc R . .
H7DC H 1.0791 0.8112 0.2432 0.092 Uiso 1 1 calc R . .
C8D C 1.2275(4) 0.9759(4) 0.1005(4) 0.0511(15) Uani 1 1 d . . .
H8DA H 1.2360 1.0260 0.1465 0.061 Uiso 1 1 calc R . .
H8DB H 1.2876 0.9525 0.1065 0.061 Uiso 1 1 calc R . .
C9D C 1.1981(5) 1.0037(5) 0.0123(5) 0.0655(19) Uani 1 1 d . . .
H9DA H 1.2467 1.0440 0.0060 0.098 Uiso 1 1 calc R . .
H9DB H 1.1410 1.0309 0.0076 0.098 Uiso 1 1 calc R . .
H9DC H 1.1876 0.9541 -0.0336 0.098 Uiso 1 1 calc R . .
NiE Ni 0.82987(4) 0.71066(4) 0.11394(4) 0.03261(16) Uani 1 1 d . . .
P1E P 0.70662(10) 0.64398(9) 0.12486(10) 0.0382(3) Uani 1 1 d . B .
O1E O 0.9356(2) 0.7573(2) 0.0831(2) 0.0361(8) Uani 1 1 d . . .
O2E O 0.9809(2) 0.7986(2) -0.0275(2) 0.0355(8) Uani 1 1 d . . .
C1E C 0.7583(4) 0.7553(4) 0.0170(4) 0.0413(13) Uani 1 1 d . . .
H1EA H 0.7012 0.7171 -0.0122 0.050 Uiso 1 1 calc R . .
H1EB H 0.7411 0.8120 0.0365 0.050 Uiso 1 1 calc R . .
C2E C 0.8200(4) 0.7613(4) -0.0451(4) 0.0403(12) Uani 1 1 d . . .
H2EA H 0.8087 0.7086 -0.0882 0.048 Uiso 1 1 calc R . .
H2EB H 0.8054 0.8093 -0.0767 0.048 Uiso 1 1 calc R . .
C3E C 0.9197(3) 0.7743(3) 0.0066(3) 0.0324(11) Uani 1 1 d . . .
C4E C 0.6085(4) 0.7061(4) 0.1215(4) 0.0514(15) Uani 1 1 d . . .
H4EA H 0.6223 0.7471 0.1763 0.062 Uiso 1 1 calc R . .
H4EB H 0.6037 0.7393 0.0737 0.062 Uiso 1 1 calc R . .
C5E C 0.5145(4) 0.6571(6) 0.1092(5) 0.078(2) Uani 1 1 d . . .
H5EA H 0.4678 0.6969 0.1089 0.117 Uiso 1 1 calc R . .
H5EB H 0.5172 0.6250 0.1569 0.117 Uiso 1 1 calc R . .
H5EC H 0.4982 0.6178 0.0540 0.117 Uiso 1 1 calc R . .
C6E C 0.7109(4) 0.5920(4) 0.2187(4) 0.0499(15) Uani 1 1 d . . .
H6EA H 0.6499 0.5605 0.2109 0.060 Uiso 1 1 calc R . .
H6EB H 0.7564 0.5499 0.2201 0.060 Uiso 1 1 calc R . .
C7E C 0.7360(5) 0.6499(5) 0.3050(4) 0.0630(18) Uani 1 1 d . . .
H7EA H 0.7371 0.6163 0.3513 0.095 Uiso 1 1 calc R . .
H7EB H 0.6902 0.6906 0.3055 0.095 Uiso 1 1 calc R . .
H7EC H 0.7970 0.6806 0.3144 0.095 Uiso 1 1 calc R . .
C8E C 0.6669(7) 0.5521(6) 0.0404(6) 0.118(5) Uani 1 1 d . . .
H8EA H 0.7087 0.5086 0.0574 0.141 Uiso 1 1 calc R A 1
H8EB H 0.6058 0.5306 0.0456 0.141 Uiso 1 1 calc R A 1
C9E C 0.6575(8) 0.5504(7) -0.0438(7) 0.057(4) Uiso 0.625(19) 1 d P B 1
H9E1 H 0.7169 0.5694 -0.0531 0.086 Uiso 0.625(19) 1 calc PR B 1
H9E2 H 0.6117 0.5881 -0.0657 0.086 Uiso 0.625(19) 1 calc PR B 1
H9E3 H 0.6371 0.4924 -0.0748 0.086 Uiso 0.625(19) 1 calc PR B 1
C9EA C 0.7087(14) 0.5159(12) -0.0136(12) 0.056(6) Uiso 0.375(19) 1 d P B 2
H9E4 H 0.6669 0.4697 -0.0537 0.084 Uiso 0.375(19) 1 calc PR B 2
H9E5 H 0.7634 0.4930 0.0185 0.084 Uiso 0.375(19) 1 calc PR B 2
H9E6 H 0.7274 0.5576 -0.0465 0.084 Uiso 0.375(19) 1 calc PR B 2
NiF Ni 0.93316(5) 0.45237(4) 0.22705(4) 0.03334(16) Uani 1 1 d . . .
P1F P 0.95470(10) 0.35541(9) 0.30328(9) 0.0357(3) Uani 1 1 d . . .
O1F O 0.9089(3) 0.5533(2) 0.1774(2) 0.0378(8) Uani 1 1 d . . .
O2F O 0.9160(2) 0.6916(2) 0.2197(2) 0.0381(8) Uani 1 1 d . . .
C1F C 1.0390(4) 0.5203(3) 0.3052(4) 0.0407(12) Uani 1 1 d . . .
H1FA H 1.0541 0.5010 0.3622 0.049 Uiso 1 1 calc R . .
H1FB H 1.0932 0.5173 0.2811 0.049 Uiso 1 1 calc R . .
C2F C 1.0112(4) 0.6104(3) 0.3141(4) 0.0413(13) Uani 1 1 d . . .
H2FA H 0.9839 0.6213 0.3639 0.050 Uiso 1 1 calc R . .
H2FB H 1.0663 0.6517 0.3249 0.050 Uiso 1 1 calc R . .
C3F C 0.9413(4) 0.6209(3) 0.2310(3) 0.0339(11) Uani 1 1 d . . .
C4F C 0.8746(4) 0.2600(4) 0.2600(4) 0.0507(15) Uani 1 1 d . . .
H4FA H 0.8112 0.2768 0.2512 0.061 Uiso 1 1 calc R . .
H4FB H 0.8820 0.2373 0.2021 0.061 Uiso 1 1 calc R . .
C5F C 0.8820(5) 0.1874(4) 0.3130(5) 0.0630(19) Uani 1 1 d . . .
H5FA H 0.8333 0.1414 0.2835 0.095 Uiso 1 1 calc R . .
H5FB H 0.8750 0.2082 0.3709 0.095 Uiso 1 1 calc R . .
H5FC H 0.9424 0.1662 0.3184 0.095 Uiso 1 1 calc R . .
C6F C 1.0685(4) 0.3171(4) 0.3248(4) 0.0416(13) Uani 1 1 d . . .
H6FA H 1.1157 0.3648 0.3558 0.050 Uiso 1 1 calc R . .
H6FB H 1.0707 0.2738 0.3631 0.050 Uiso 1 1 calc R . .
C7F C 1.0911(4) 0.2791(5) 0.2422(4) 0.0589(18) Uani 1 1 d . . .
H7FA H 1.1510 0.2565 0.2567 0.088 Uiso 1 1 calc R . .
H7FB H 1.0937 0.3229 0.2061 0.088 Uiso 1 1 calc R . .
H7FC H 1.0433 0.2332 0.2103 0.088 Uiso 1 1 calc R . .
C8F C 0.9386(5) 0.3895(4) 0.4114(4) 0.0528(16) Uani 1 1 d . . .
H8FA H 0.9345 0.3392 0.4399 0.063 Uiso 1 1 calc R . .
H8FB H 0.9932 0.4279 0.4468 0.063 Uiso 1 1 calc R . .
C9F C 0.8539(5) 0.4341(5) 0.4093(5) 0.069(2) Uani 1 1 d . . .
H9FA H 0.8489 0.4506 0.4687 0.104 Uiso 1 1 calc R . .
H9FB H 0.7994 0.3961 0.3754 0.104 Uiso 1 1 calc R . .
H9FC H 0.8582 0.4848 0.3826 0.104 Uiso 1 1 calc R . .
O1DM O 1.3528(7) 1.0238(7) 0.3483(7) 0.071(3) Uiso 0.50 1 d P C -1
C1DM C 1.4215(9) 1.0542(9) 0.4067(8) 0.052(3) Uiso 0.50 1 d P C -1
H1DC H 1.4436 1.1114 0.4082 0.063 Uiso 0.50 1 calc PR C -1
N1DM N 1.4676(7) 1.0144(7) 0.4680(7) 0.049(2) Uiso 0.50 1 d P C -1
C2DM C 1.4467(6) 0.9344(6) 0.4671(6) 0.080(2) Uani 1 1 d . C -1
H2DC H 1.5029 0.9056 0.4755 0.121 Uiso 1 1 calc R C -1
H2DD H 1.4038 0.9096 0.4113 0.121 Uiso 1 1 calc R C -1
H2DE H 1.4177 0.9278 0.5140 0.121 Uiso 1 1 calc R C -1
O2DM O 0.1469(7) 0.5859(6) 0.1529(6) 0.063(2) Uiso 0.50 1 d P D -2
C3DM C 0.0770(8) 0.5880(8) 0.0945(8) 0.045(3) Uiso 0.50 1 d P D -2
H3DA H 0.0504 0.6400 0.0921 0.054 Uiso 0.50 1 calc PR D -2
N2DM N 0.0374(7) 0.5221(7) 0.0353(7) 0.044(2) Uiso 0.50 1 d P D -2
C4DM C -0.0603(8) 0.5446(8) -0.0307(6) 0.118(4) Uani 1 1 d . D -2
H4DC H -0.0984 0.4917 -0.0605 0.176 Uiso 1 1 calc R D -2
H4DD H -0.0451 0.5765 -0.0736 0.176 Uiso 1 1 calc R D -2
H4DE H -0.0942 0.5787 0.0036 0.176 Uiso 1 1 calc R D -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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
N N 0.0061 0.0033 '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
C1A NiA O1A 85.83(18) . .
C1A NiA O2B 169.6(2) . .
O1A NiA O2B 88.48(14) . .
C1A NiA P1A 88.13(16) . .
O1A NiA P1A 170.44(12) . .
O2B NiA P1A 98.57(11) . .
C8A P1A C4A 104.0(3) . .
C8A P1A C6A 105.1(3) . .
C4A P1A C6A 102.1(3) . .
C8A P1A NiA 116.75(19) . .
C4A P1A NiA 116.44(19) . .
C6A P1A NiA 110.89(18) . .
C3A O1A NiA 115.4(3) . .
C3A O2A NiC 127.2(3) . 2_676
C2A C1A NiA 106.6(4) . .
C3A C2A C1A 109.8(4) . .
O2A C3A O1A 125.1(5) . .
O2A C3A C2A 119.9(5) . .
O1A C3A C2A 115.0(4) . .
C5A C4A P1A 114.8(4) . .
C7A C6A P1A 112.3(4) . .
C9A C8A P1A 115.9(4) . .
O1B NiB C1B 85.23(19) . .
O1B NiB O2C 86.01(15) . .
C1B NiB O2C 171.23(19) . .
O1B NiB P1B 176.94(11) . .
C1B NiB P1B 93.03(16) . .
O2C NiB P1B 95.72(11) . .
C4B P1B C8B 103.4(3) . .
C4B P1B C6B 100.3(2) . .
C8B P1B C6B 103.9(3) . .
C4B P1B NiB 120.48(19) . .
C8B P1B NiB 111.7(2) . .
C6B P1B NiB 115.01(18) . .
C3B O1B NiB 114.8(3) . .
C3B O2B NiA 124.0(3) . .
C2B C1B NiB 105.3(3) . .
C3B C2B C1B 108.3(4) . .
O2B C3B O1B 123.9(4) . .
O2B C3B C2B 120.8(5) . .
O1B C3B C2B 115.3(5) . .
C5B C4B P1B 116.2(4) . .
C7B C6B P1B 112.9(4) . .
C9B C8B P1B 118.3(4) . .
C1C NiC O1C 84.5(2) . .
C1C NiC O2A 171.4(2) . 2_676
O1C NiC O2A 86.95(15) . 2_676
C1C NiC P1C 90.0(2) . .
O1C NiC P1C 173.05(12) . .
O2A NiC P1C 98.57(12) 2_676 .
C6C P1C C8C 109.6(4) . .
C6C P1C C4C 99.8(4) . .
C8C P1C C4C 103.5(4) . .
C6C P1C NiC 115.7(3) . .
C8C P1C NiC 114.4(2) . .
C4C P1C NiC 112.2(3) . .
C3C O1C NiC 115.1(3) . .
C3C O2C NiB 128.0(3) . .
C2C C1C NiC 108.3(4) . .
C1C C2C C3C 111.4(5) . .
O2C C3C O1C 124.2(5) . .
O2C C3C C2C 120.4(5) . .
O1C C3C C2C 115.3(5) . .
C5C C4C P1C 111.4(7) . .
C7C C6C P1C 114.1(6) . .
C9C C8C P1C 118.0(5) . .
C1D NiD O1D 85.5(2) . .
C1D NiD O2E 172.8(2) . .
O1D NiD O2E 87.43(15) . .
C1D NiD P1D 88.98(19) . .
O1D NiD P1D 173.70(12) . .
O2E NiD P1D 98.02(11) . .
C8D P1D C4D 103.7(3) . .
C8D P1D C6D 103.4(3) . .
C4D P1D C6D 105.2(3) . .
C8D P1D NiD 113.4(2) . .
C4D P1D NiD 114.3(2) . .
C6D P1D NiD 115.6(2) . .
C3D O1D NiD 114.9(3) . .
C3D O2D NiF 122.4(4) . 2_765
C2D C1D NiD 110.5(4) . .
C1D C2D C3D 113.0(5) . .
O2D C3D O1D 124.0(5) . .
O2D C3D C2D 120.4(5) . .
O1D C3D C2D 115.6(5) . .
C5D C4D P1D 117.2(5) . .
C7D C6D P1D 112.5(4) . .
C9D C8D P1D 112.9(4) . .
C1E NiE O1E 85.56(19) . .
C1E NiE O2F 167.0(2) . .
O1E NiE O2F 86.48(15) . .
C1E NiE P1E 89.58(17) . .
O1E NiE P1E 169.23(12) . .
O2F NiE P1E 99.92(12) . .
C8E P1E C6E 98.6(4) . .
C8E P1E C4E 106.6(5) . .
C6E P1E C4E 103.0(3) . .
C8E P1E NiE 111.8(3) . .
C6E P1E NiE 119.2(2) . .
C4E P1E NiE 115.6(2) . .
C3E O1E NiE 115.2(3) . .
C3E O2E NiD 123.8(3) . .
C2E C1E NiE 106.1(3) . .
C3E C2E C1E 109.2(4) . .
O2E C3E O1E 124.3(5) . .
O2E C3E C2E 119.8(5) . .
O1E C3E C2E 115.8(5) . .
C5E C4E P1E 116.9(5) . .
C7E C6E P1E 115.4(4) . .
C9EA C8E C9E 46.7(9) . .
C9EA C8E P1E 129.5(10) . .
C9E C8E P1E 126.1(9) . .
C1F NiF O1F 85.4(2) . .
C1F NiF O2D 171.7(2) . 2_765
O1F NiF O2D 86.52(17) . 2_765
C1F NiF P1F 89.89(17) . .
O1F NiF P1F 168.75(11) . .
O2D NiF P1F 98.39(14) 2_765 .
C4F P1F C6F 104.5(3) . .
C4F P1F C8F 104.2(3) . .
C6F P1F C8F 104.2(3) . .
C4F P1F NiF 114.3(2) . .
C6F P1F NiF 117.0(2) . .
C8F P1F NiF 111.4(2) . .
C3F O1F NiF 113.1(3) . .
C3F O2F NiE 123.1(4) . .
C2F C1F NiF 105.0(4) . .
C3F C2F C1F 109.3(4) . .
O2F C3F O1F 123.4(5) . .
O2F C3F C2F 120.7(5) . .
O1F C3F C2F 115.8(4) . .
C5F C4F P1F 118.2(5) . .
C7F C6F P1F 112.0(4) . .
C9F C8F P1F 113.2(5) . .
O1DM C1DM N1DM 125.9(13) . .
C2DM N1DM C1DM 121.2(11) . .
O2DM C3DM N2DM 123.4(12) . .
C3DM N2DM C4DM 111.3(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
NiA C1A 1.914(5) .
NiA O1A 1.926(3) .
NiA O2B 1.942(3) .
NiA P1A 2.1206(14) .
P1A C8A 1.828(6) .
P1A C4A 1.835(5) .
P1A C6A 1.836(6) .
O1A C3A 1.273(6) .
O2A C3A 1.247(6) .
O2A NiC 1.954(4) 2_676
C1A C2A 1.520(7) .
C2A C3A 1.512(7) .
C4A C5A 1.526(8) .
C6A C7A 1.512(8) .
C8A C9A 1.522(8) .
NiB O1B 1.923(3) .
NiB C1B 1.923(5) .
NiB O2C 1.952(3) .
NiB P1B 2.1387(14) .
P1B C4B 1.829(5) .
P1B C8B 1.831(6) .
P1B C6B 1.833(5) .
O1B C3B 1.273(6) .
O2B C3B 1.254(6) .
C1B C2B 1.525(8) .
C2B C3B 1.510(7) .
C4B C5B 1.527(7) .
C6B C7B 1.517(8) .
C8B C9B 1.503(8) .
NiC C1C 1.924(6) .
NiC O1C 1.924(4) .
NiC O2A 1.954(4) 2_676
NiC P1C 2.1174(17) .
P1C C6C 1.806(8) .
P1C C8C 1.827(7) .
P1C C4C 1.903(9) .
O1C C3C 1.266(6) .
O2C C3C 1.256(6) .
C1C C2C 1.452(9) .
C2C C3C 1.494(8) .
C4C C5C 1.553(15) .
C6C C7C 1.462(12) .
C8C C9C 1.524(9) .
NiD C1D 1.909(6) .
NiD O1D 1.925(3) .
NiD O2E 1.950(3) .
NiD P1D 2.1200(15) .
P1D C8D 1.825(6) .
P1D C4D 1.824(6) .
P1D C6D 1.827(6) .
O1D C3D 1.259(6) .
O2D C3D 1.259(7) .
O2D NiF 1.934(4) 2_765
C1D C2D 1.425(9) .
C2D C3D 1.491(8) .
C4D C5D 1.515(8) .
C6D C7D 1.536(9) .
C8D C9D 1.521(10) .
NiE C1E 1.923(6) .
NiE O1E 1.923(3) .
NiE O2F 1.944(4) .
NiE P1E 2.1410(15) .
P1E C8E 1.812(7) .
P1E C6E 1.821(6) .
P1E C4E 1.829(6) .
O1E C3E 1.272(6) .
O2E C3E 1.254(6) .
C1E C2E 1.538(8) .
C2E C3E 1.508(7) .
C4E C5E 1.528(9) .
C6E C7E 1.505(9) .
C8E C9EA 1.293(18) .
C8E C9E 1.328(14) .
NiF C1F 1.920(6) .
NiF O1F 1.922(4) .
NiF O2D 1.934(4) 2_765
NiF P1F 2.1098(16) .
P1F C4F 1.820(6) .
P1F C6F 1.827(5) .
P1F C8F 1.833(6) .
O1F C3F 1.270(6) .
O2F C3F 1.243(6) .
C1F C2F 1.526(7) .
C2F C3F 1.521(7) .
C4F C5F 1.534(9) .
C6F C7F 1.513(8) .
C8F C9F 1.498(9) .
O1DM C1DM 1.229(15) .
C1DM N1DM 1.327(16) .
N1DM C2DM 1.297(13) .
O2DM C3DM 1.230(14) .
C3DM N2DM 1.314(15) .
N2DM C4DM 1.679(15) .
