#------------------------------------------------------------------------------
#$Date: 2017-03-02 19:20:33 +0200 (Thu, 02 Mar 2017) $
#$Revision: 192782 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/29/4312931.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_4312931
loop_
_publ_author_name
'Dirk Walther'
'Stefan Liesicke'
'Lars Böttcher'
'Reinald Fischer'
'Helmar Görls'
'Gavin Vaughan'
_publ_contact_author
;
         Dirk Walther
         Friedrich-Schiller-Universität Jena
         Institut für Anorganische und Analytische Chemie
         August-Bebel-Str. 2
         D-07743 Jena
         Germany
;
_publ_contact_author_email       'cdw@rz.uni-jena.de.de '
_publ_contact_author_fax         '03641 9-48102 '
_publ_contact_author_phone       '03641 9-48110 '
_publ_section_title
;
 Metal Complexes with 2,3-Bis(diphenylphosphino)-1,4-diazadiene Ligands:
 Synthesis, Structures, and an Intramolecular Metal-Mediated [4 + 2]
 Cycloaddition Employing a Benzene Ring as a Dienophile
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              625
_journal_page_last               632
_journal_paper_doi               10.1021/ic020534w
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C64 H82 Br4 N2 Ni2 O4.5 P2'
_chemical_formula_weight         1450.32
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.0980(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.0209(3)
_cell_length_b                   17.5667(3)
_cell_length_c                   18.3020(3)
_cell_measurement_temperature    183(2)
_cell_volume                     6653.65(19)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0723
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            88822
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    3.062
_exptl_absorpt_correction_T_max  0.292
_exptl_absorpt_correction_T_min  0.257
_exptl_absorpt_correction_type   semi-emperical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2968
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.168
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     700
_refine_ls_number_reflns         15202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0660P)²+13.5951P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1481
_reflns_number_gt                10464
_reflns_number_total             15202
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020534w_4.cif
_cod_data_source_block           FO1377
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '_publ_contact_autor' replaced with '_publ_contact_author'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_cell_volume        6653.65(18)
_cod_original_formula_sum        'C64 H82 Br4 N2 Ni2 O4.50 P2'
_cod_database_code               4312931
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.24431(2) 0.32825(3) 0.48488(3) 0.02930(12) Uani 1 1 d . . .
Ni2 Ni 0.25084(2) 0.66642(3) 0.48731(3) 0.02836(12) Uani 1 1 d . . .
Br1 Br 0.33904(2) 0.33859(3) 0.41649(3) 0.03980(12) Uani 1 1 d . . .
Br2 Br 0.14818(2) 0.34037(3) 0.55097(3) 0.04018(12) Uani 1 1 d . . .
Br3 Br 0.18894(2) 0.75665(2) 0.41369(3) 0.04336(13) Uani 1 1 d . . .
Br4 Br 0.31632(2) 0.75478(2) 0.55966(3) 0.04142(12) Uani 1 1 d . . .
P1 P 0.20698(5) 0.58253(6) 0.41047(5) 0.0271(2) Uani 1 1 d . . .
P2 P 0.28964(5) 0.57974(6) 0.56359(5) 0.0266(2) Uani 1 1 d . . .
O1 O 0.20030(16) 0.24432(17) 0.41068(18) 0.0419(7) Uani 1 1 d . . .
O2 O 0.28676(15) 0.24317(16) 0.55995(18) 0.0401(7) Uani 1 1 d . . .
N1 N 0.20536(15) 0.42077(18) 0.42186(17) 0.0273(7) Uani 1 1 d . . .
N2 N 0.28587(15) 0.41849(18) 0.54917(18) 0.0274(7) Uani 1 1 d . . .
C1 C 0.22521(18) 0.4858(2) 0.4491(2) 0.0271(8) Uani 1 1 d . . .
C2 C 0.26805(17) 0.4842(2) 0.5234(2) 0.0256(8) Uani 1 1 d . . .
C3 C 0.16267(18) 0.4135(2) 0.3510(2) 0.0287(8) Uani 1 1 d . . .
C4 C 0.1870(2) 0.4183(3) 0.2858(2) 0.0366(9) Uani 1 1 d . . .
H4A H 0.2316 0.4278 0.2870 0.044 Uiso 1 1 calc R . .
C5 C 0.1454(2) 0.4092(3) 0.2182(2) 0.0408(10) Uani 1 1 d . . .
H5A H 0.1622 0.4124 0.1734 0.049 Uiso 1 1 calc R . .
C6 C 0.0799(2) 0.3954(2) 0.2151(2) 0.0355(9) Uani 1 1 d . . .
C7 C 0.0576(2) 0.3895(3) 0.2820(3) 0.0383(10) Uani 1 1 d . . .
H7A H 0.0131 0.3799 0.2812 0.046 Uiso 1 1 calc R . .
C8 C 0.09836(19) 0.3973(2) 0.3499(2) 0.0339(9) Uani 1 1 d . . .
H8A H 0.0822 0.3915 0.3949 0.041 Uiso 1 1 calc R . .
C9 C 0.0330(2) 0.3860(3) 0.1407(3) 0.0444(11) Uani 1 1 d . . .
C10 C 0.0035(4) 0.3072(4) 0.1369(4) 0.096(3) Uani 1 1 d . . .
H10A H -0.0191 0.3000 0.1790 0.144 Uiso 1 1 calc R . .
H10B H 0.0377 0.2689 0.1390 0.144 Uiso 1 1 calc R . .
H10C H -0.0272 0.3016 0.0904 0.144 Uiso 1 1 calc R . .
C11 C -0.0195(3) 0.4466(4) 0.1348(3) 0.0762(19) Uani 1 1 d . . .
H11A H -0.0424 0.4418 0.1768 0.114 Uiso 1 1 calc R . .
H11B H -0.0501 0.4399 0.0883 0.114 Uiso 1 1 calc R . .
H11C H 0.0003 0.4972 0.1355 0.114 Uiso 1 1 calc R . .
C12 C 0.0671(3) 0.3939(5) 0.0738(3) 0.081(2) Uani 1 1 d . . .
H12A H 0.0357 0.3873 0.0280 0.122 Uiso 1 1 calc R . .
H12B H 0.1008 0.3549 0.0765 0.122 Uiso 1 1 calc R . .
H12C H 0.0868 0.4445 0.0742 0.122 Uiso 1 1 calc R . .
C13 C 0.32886(19) 0.4074(2) 0.6189(2) 0.0300(8) Uani 1 1 d . . .
C14 C 0.3922(2) 0.3875(2) 0.6181(2) 0.0358(9) Uani 1 1 d . . .
H14A H 0.4073 0.3831 0.5723 0.043 Uiso 1 1 calc R . .
C15 C 0.4336(2) 0.3740(3) 0.6844(3) 0.0426(11) Uani 1 1 d . . .
H15A H 0.4774 0.3613 0.6833 0.051 Uiso 1 1 calc R . .
C16 C 0.4130(2) 0.3785(3) 0.7529(2) 0.0378(10) Uani 1 1 d . . .
C17 C 0.3485(2) 0.3961(3) 0.7507(3) 0.0416(10) Uani 1 1 d . . .
H17A H 0.3325 0.3985 0.7961 0.050 Uiso 1 1 calc R . .
C18 C 0.3064(2) 0.4105(3) 0.6852(2) 0.0357(9) Uani 1 1 d . . .
H18A H 0.2624 0.4223 0.6859 0.043 Uiso 1 1 calc R . .
C19 C 0.4601(2) 0.3622(3) 0.8244(3) 0.0521(13) Uani 1 1 d . . .
C20 C 0.4866(4) 0.2816(5) 0.8208(4) 0.108(3) Uani 1 1 d . . .
H20A H 0.5088 0.2773 0.7781 0.161 Uiso 1 1 calc R . .
H20B H 0.4510 0.2450 0.8155 0.161 Uiso 1 1 calc R . .
H20C H 0.5172 0.2708 0.8665 0.161 Uiso 1 1 calc R . .
C21 C 0.5130(3) 0.4208(5) 0.8343(4) 0.099(3) Uani 1 1 d . . .
H21A H 0.4943 0.4716 0.8370 0.149 Uiso 1 1 calc R . .
H21B H 0.5360 0.4186 0.7922 0.149 Uiso 1 1 calc R . .
H21C H 0.5433 0.4105 0.8804 0.149 Uiso 1 1 calc R . .
C22 C 0.4271(3) 0.3645(4) 0.8918(3) 0.0708(18) Uani 1 1 d . . .
H22A H 0.4103 0.4158 0.8974 0.106 Uiso 1 1 calc R . .
H22B H 0.4584 0.3512 0.9363 0.106 Uiso 1 1 calc R . .
H22C H 0.3914 0.3279 0.8853 0.106 Uiso 1 1 calc R . .
C23 C 0.24862(19) 0.5864(2) 0.3321(2) 0.0317(9) Uani 1 1 d . . .
C24 C 0.2285(2) 0.6365(3) 0.2731(2) 0.0410(10) Uani 1 1 d . . .
H24A H 0.1910 0.6669 0.2723 0.049 Uiso 1 1 calc R . .
C25 C 0.2635(3) 0.6416(3) 0.2159(3) 0.0507(12) Uani 1 1 d . . .
H25A H 0.2499 0.6756 0.1759 0.061 Uiso 1 1 calc R . .
C26 C 0.3180(3) 0.5973(3) 0.2166(3) 0.0509(12) Uani 1 1 d . . .
H26A H 0.3412 0.6003 0.1766 0.061 Uiso 1 1 calc R . .
C27 C 0.3387(2) 0.5491(3) 0.2748(3) 0.0457(11) Uani 1 1 d . . .
H27A H 0.3767 0.5197 0.2755 0.055 Uiso 1 1 calc R . .
C28 C 0.3042(2) 0.5430(3) 0.3334(2) 0.0359(9) Uani 1 1 d . . .
H28A H 0.3186 0.5096 0.3737 0.043 Uiso 1 1 calc R . .
C29 C 0.11986(19) 0.5833(2) 0.3844(2) 0.0326(9) Uani 1 1 d . . .
C30 C 0.0858(2) 0.5867(3) 0.4430(3) 0.0466(11) Uani 1 1 d . . .
H30A H 0.1083 0.5857 0.4927 0.056 Uiso 1 1 calc R . .
C31 C 0.0190(2) 0.5915(3) 0.4289(3) 0.0579(14) Uani 1 1 d . . .
H31A H -0.0040 0.5943 0.4691 0.069 Uiso 1 1 calc R . .
C32 C -0.0139(2) 0.5922(3) 0.3580(3) 0.0549(14) Uani 1 1 d . . .
H32A H -0.0597 0.5953 0.3486 0.066 Uiso 1 1 calc R . .
C33 C 0.0200(2) 0.5884(3) 0.2993(3) 0.0543(14) Uani 1 1 d . . .
H33A H -0.0029 0.5895 0.2498 0.065 Uiso 1 1 calc R . .
C34 C 0.0869(2) 0.5830(3) 0.3123(3) 0.0416(10) Uani 1 1 d . . .
H34A H 0.1097 0.5792 0.2719 0.050 Uiso 1 1 calc R . .
C35 C 0.37628(19) 0.5771(2) 0.5936(2) 0.0339(9) Uani 1 1 d . . .
C36 C 0.4133(2) 0.5821(3) 0.5384(3) 0.0464(11) Uani 1 1 d . . .
H36A H 0.3931 0.5857 0.4878 0.056 Uiso 1 1 calc R . .
C37 C 0.4801(2) 0.5819(3) 0.5575(4) 0.0623(15) Uani 1 1 d . . .
H37A H 0.5057 0.5846 0.5196 0.075 Uiso 1 1 calc R . .
C38 C 0.5095(2) 0.5779(3) 0.6301(4) 0.0632(16) Uani 1 1 d . . .
H38A H 0.5553 0.5783 0.6425 0.076 Uiso 1 1 calc R . .
C39 C 0.4724(2) 0.5732(3) 0.6856(3) 0.0564(14) Uani 1 1 d . . .
H39A H 0.4930 0.5705 0.7361 0.068 Uiso 1 1 calc R . .
C40 C 0.4057(2) 0.5723(3) 0.6680(3) 0.0431(11) Uani 1 1 d . . .
H40A H 0.3802 0.5686 0.7059 0.052 Uiso 1 1 calc R . .
C41 C 0.24655(18) 0.5859(2) 0.6411(2) 0.0290(8) Uani 1 1 d . . .
C42 C 0.1908(2) 0.5426(3) 0.6412(2) 0.0362(9) Uani 1 1 d . . .
H42A H 0.1771 0.5069 0.6027 0.043 Uiso 1 1 calc R . .
C43 C 0.1554(2) 0.5521(3) 0.6982(3) 0.0464(11) Uani 1 1 d . . .
H43A H 0.1175 0.5227 0.6986 0.056 Uiso 1 1 calc R . .
C44 C 0.1754(3) 0.6038(3) 0.7538(3) 0.0503(12) Uani 1 1 d . . .
H44A H 0.1514 0.6096 0.7929 0.060 Uiso 1 1 calc R . .
C45 C 0.2301(3) 0.6477(3) 0.7534(3) 0.0469(11) Uani 1 1 d . . .
H45A H 0.2433 0.6837 0.7919 0.056 Uiso 1 1 calc R . .
C46 C 0.2654(2) 0.6390(2) 0.6972(2) 0.0376(10) Uani 1 1 d . . .
H46A H 0.3027 0.6694 0.6967 0.045 Uiso 1 1 calc R . .
C47 C 0.2178(3) 0.2229(4) 0.3401(4) 0.0717(18) Uani 1 1 d . . .
H47A H 0.2575 0.1915 0.3478 0.086 Uiso 1 1 calc R . .
H47B H 0.2250 0.2686 0.3109 0.086 Uiso 1 1 calc R . .
C48 C 0.1618(5) 0.1789(5) 0.3024(4) 0.116(3) Uani 1 1 d . . .
H48A H 0.1314 0.2126 0.2700 0.139 Uiso 1 1 calc R . .
H48B H 0.1763 0.1384 0.2714 0.139 Uiso 1 1 calc R . .
C49 C 0.1310(4) 0.1460(5) 0.3583(5) 0.096(3) Uani 1 1 d . . .
H49A H 0.1427 0.0916 0.3654 0.115 Uiso 1 1 calc R . .
H49B H 0.0834 0.1501 0.3445 0.115 Uiso 1 1 calc R . .
C50 C 0.1547(4) 0.1900(4) 0.4274(4) 0.081(2) Uani 1 1 d . . .
H50A H 0.1182 0.2162 0.4444 0.097 Uiso 1 1 calc R . .
H50B H 0.1753 0.1554 0.4673 0.097 Uiso 1 1 calc R . .
C51 C 0.3400(3) 0.1949(3) 0.5494(3) 0.0583(14) Uani 1 1 d . . .
H51A H 0.3720 0.2238 0.5269 0.070 Uiso 1 1 calc R . .
H51B H 0.3244 0.1514 0.5167 0.070 Uiso 1 1 calc R . .
C52 C 0.3697(3) 0.1672(4) 0.6260(4) 0.0693(17) Uani 1 1 d . . .
H52A H 0.4041 0.2023 0.6497 0.083 Uiso 1 1 calc R . .
H52B H 0.3882 0.1156 0.6238 0.083 Uiso 1 1 calc R . .
C53 C 0.3136(4) 0.1665(5) 0.6676(4) 0.084(2) Uani 1 1 d . . .
H53A H 0.2966 0.1142 0.6699 0.101 Uiso 1 1 calc R . .
H53B H 0.3274 0.1855 0.7188 0.101 Uiso 1 1 calc R . .
C54 C 0.2633(3) 0.2174(3) 0.6255(3) 0.0592(14) Uani 1 1 d . . .
H54A H 0.2222 0.1894 0.6112 0.071 Uiso 1 1 calc R . .
H54B H 0.2556 0.2615 0.6566 0.071 Uiso 1 1 calc R . .
O3 O 0.5631(3) 0.2947(3) 0.6114(3) 0.1101(19) Uani 1 1 d . . .
C55 C 0.6135(4) 0.2502(7) 0.6536(6) 0.143(5) Uani 1 1 d . . .
H55A H 0.6189 0.2645 0.7067 0.171 Uiso 1 1 calc R . .
H55B H 0.6547 0.2602 0.6363 0.171 Uiso 1 1 calc R . .
C56 C 0.5973(6) 0.1699(6) 0.6450(6) 0.151(5) Uani 1 1 d . . .
H56A H 0.5800 0.1506 0.6884 0.182 Uiso 1 1 calc R . .
H56B H 0.6358 0.1395 0.6391 0.182 Uiso 1 1 calc R . .
C57 C 0.5477(4) 0.1664(5) 0.5770(4) 0.093(2) Uani 1 1 d . . .
H57A H 0.5646 0.1394 0.5370 0.111 Uiso 1 1 calc R . .
H57B H 0.5088 0.1393 0.5869 0.111 Uiso 1 1 calc R . .
C58 C 0.5319(3) 0.2462(4) 0.5556(4) 0.0782(19) Uani 1 1 d . . .
H58A H 0.5463 0.2578 0.5081 0.094 Uiso 1 1 calc R . .
H58B H 0.4846 0.2540 0.5487 0.094 Uiso 1 1 calc R . .
O4 O 0.0945(4) 0.6543(5) 0.0919(4) 0.141(3) Uani 1 1 d . . .
C59 C 0.0488(5) 0.6554(3) 0.1362(6) 0.125(4) Uani 1 1 d . . .
H59A H 0.0609 0.6196 0.1781 0.150 Uiso 1 1 calc R . .
H59B H 0.0066 0.6395 0.1074 0.150 Uiso 1 1 calc R . .
C60 C 0.0443(6) 0.7303(7) 0.1635(7) 0.149(4) Uiso 1 1 d . . .
H60A H 0.0782 0.7394 0.2075 0.179 Uiso 1 1 calc R . .
H60B H 0.0014 0.7389 0.1775 0.179 Uiso 1 1 calc R . .
C61 C 0.0532(5) 0.7791(5) 0.1038(5) 0.111(3) Uani 1 1 d . . .
H61A H 0.0154 0.7785 0.0631 0.133 Uiso 1 1 calc R . .
H61B H 0.0627 0.8321 0.1207 0.133 Uiso 1 1 calc R . .
C62 C 0.1068(6) 0.7438(6) 0.0835(7) 0.149(5) Uani 1 1 d . . .
H62A H 0.1470 0.7598 0.1166 0.179 Uiso 1 1 calc R . .
H62B H 0.1102 0.7565 0.0317 0.179 Uiso 1 1 calc R . .
O5 O 0.3031(4) 0.4981(5) 0.0581(5) 0.067(2) Uiso 0.50 1 d P . .
C63 C 0.2393(6) 0.5220(8) 0.0379(7) 0.071(3) Uiso 0.50 1 d P . .
H63A H 0.2123 0.4847 0.0589 0.085 Uiso 0.50 1 calc PR . .
H63B H 0.2355 0.5708 0.0638 0.085 Uiso 0.50 1 calc PR . .
C64 C 0.2122(7) 0.5324(8) -0.0320(7) 0.074(3) Uiso 0.50 1 d P . .
H64A H 0.1912 0.5828 -0.0404 0.089 Uiso 0.50 1 calc PR . .
H64B H 0.1809 0.4917 -0.0504 0.089 Uiso 0.50 1 calc PR . .
C65 C 0.2760(7) 0.5268(9) -0.0659(8) 0.085(4) Uiso 0.50 1 d P . .
H65A H 0.2774 0.4793 -0.0947 0.102 Uiso 0.50 1 calc PR . .
H65B H 0.2810 0.5711 -0.0978 0.102 Uiso 0.50 1 calc PR . .
C66 C 0.3264(5) 0.5268(6) 0.0046(6) 0.053(2) Uiso 0.50 1 d P . .
H66A H 0.3645 0.4969 -0.0035 0.064 Uiso 0.50 1 calc PR . .
H66B H 0.3408 0.5796 0.0171 0.064 Uiso 0.50 1 calc PR . .
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'
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'
Br Br -0.2901 2.4595 '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
_geom_angle_publ_flag
N2 Ni1 N1 78.62(13) . . ?
N2 Ni1 O1 174.27(13) . . ?
N1 Ni1 O1 95.97(13) . . ?
N2 Ni1 O2 94.80(13) . . ?
N1 Ni1 O2 173.11(13) . . ?
O1 Ni1 O2 90.67(13) . . ?
N2 Ni1 Br1 86.34(9) . . ?
N1 Ni1 Br1 86.39(9) . . ?
O1 Ni1 Br1 91.49(9) . . ?
O2 Ni1 Br1 95.32(9) . . ?
N2 Ni1 Br2 87.53(9) . . ?
N1 Ni1 Br2 85.98(9) . . ?
O1 Ni1 Br2 93.99(9) . . ?
O2 Ni1 Br2 91.73(9) . . ?
Br1 Ni1 Br2 171.02(3) . . ?
P2 Ni2 P1 90.56(4) . . ?
P2 Ni2 Br3 168.12(4) . . ?
P1 Ni2 Br3 87.46(3) . . ?
P2 Ni2 Br4 89.06(3) . . ?
P1 Ni2 Br4 168.65(4) . . ?
Br3 Ni2 Br4 95.17(2) . . ?
C29 P1 C23 113.5(2) . . ?
C29 P1 C1 103.82(18) . . ?
C23 P1 C1 103.94(18) . . ?
C29 P1 Ni2 118.00(14) . . ?
C23 P1 Ni2 106.47(14) . . ?
C1 P1 Ni2 110.21(13) . . ?
C35 P2 C41 112.22(19) . . ?
C35 P2 C2 105.09(18) . . ?
C41 P2 C2 104.03(17) . . ?
C35 P2 Ni2 117.85(14) . . ?
C41 P2 Ni2 106.46(13) . . ?
C2 P2 Ni2 110.37(13) . . ?
C50 O1 C47 107.6(4) . . ?
C50 O1 Ni1 124.6(3) . . ?
C47 O1 Ni1 127.1(3) . . ?
C51 O2 C54 108.1(4) . . ?
C51 O2 Ni1 125.2(3) . . ?
C54 O2 Ni1 126.3(3) . . ?
C1 N1 C3 122.2(3) . . ?
C1 N1 Ni1 114.2(3) . . ?
C3 N1 Ni1 123.4(2) . . ?
C2 N2 C13 123.0(3) . . ?
C2 N2 Ni1 114.5(3) . . ?
C13 N2 Ni1 122.4(2) . . ?
N1 C1 C2 116.0(3) . . ?
N1 C1 P1 129.4(3) . . ?
C2 C1 P1 114.6(3) . . ?
N2 C2 C1 116.3(3) . . ?
N2 C2 P2 129.5(3) . . ?
C1 C2 P2 114.2(3) . . ?
C8 C3 C4 120.7(4) . . ?
C8 C3 N1 119.0(4) . . ?
C4 C3 N1 120.2(3) . . ?
C3 C4 C5 119.4(4) . . ?
C4 C5 C6 121.4(4) . . ?
C7 C6 C5 117.4(4) . . ?
C7 C6 C9 120.5(4) . . ?
C5 C6 C9 122.1(4) . . ?
C8 C7 C6 122.2(4) . . ?
C3 C8 C7 118.9(4) . . ?
C10 C9 C11 110.5(5) . . ?
C10 C9 C12 107.0(5) . . ?
C11 C9 C12 108.4(5) . . ?
C10 C9 C6 109.3(4) . . ?
C11 C9 C6 109.3(4) . . ?
C12 C9 C6 112.3(4) . . ?
C14 C13 C18 120.0(4) . . ?
C14 C13 N2 118.8(4) . . ?
C18 C13 N2 121.0(3) . . ?
C13 C14 C15 119.6(4) . . ?
C14 C15 C16 122.0(4) . . ?
C17 C16 C15 116.2(4) . . ?
C17 C16 C19 123.6(4) . . ?
C15 C16 C19 120.1(4) . . ?
C16 C17 C18 122.7(4) . . ?
C13 C18 C17 119.4(4) . . ?
C21 C19 C16 109.4(4) . . ?
C21 C19 C20 111.8(6) . . ?
C16 C19 C20 108.9(5) . . ?
C21 C19 C22 108.5(5) . . ?
C16 C19 C22 111.9(4) . . ?
C20 C19 C22 106.3(5) . . ?
C28 C23 C24 119.8(4) . . ?
C28 C23 P1 119.1(3) . . ?
C24 C23 P1 120.9(3) . . ?
C25 C24 C23 119.8(4) . . ?
C24 C25 C26 120.4(4) . . ?
C27 C26 C25 120.2(4) . . ?
C26 C27 C28 120.5(4) . . ?
C23 C28 C27 119.4(4) . . ?
C34 C29 C30 119.8(4) . . ?
C34 C29 P1 124.6(3) . . ?
C30 C29 P1 115.6(3) . . ?
C31 C30 C29 120.1(5) . . ?
C32 C31 C30 120.5(5) . . ?
C31 C32 C33 119.6(4) . . ?
C34 C33 C32 120.8(5) . . ?
C29 C34 C33 119.1(5) . . ?
C36 C35 C40 120.5(4) . . ?
C36 C35 P2 116.2(3) . . ?
C40 C35 P2 123.2(3) . . ?
C37 C36 C35 119.4(5) . . ?
C38 C37 C36 120.8(5) . . ?
C37 C38 C39 120.0(5) . . ?
C40 C39 C38 120.4(5) . . ?
C39 C40 C35 119.0(5) . . ?
C46 C41 C42 119.5(4) . . ?
C46 C41 P2 120.0(3) . . ?
C42 C41 P2 120.2(3) . . ?
C41 C42 C43 119.7(4) . . ?
C44 C43 C42 119.9(4) . . ?
C43 C44 C45 120.7(4) . . ?
C46 C45 C44 119.8(4) . . ?
C45 C46 C41 120.3(4) . . ?
O1 C47 C48 104.3(5) . . ?
C49 C48 C47 107.6(6) . . ?
C48 C49 C50 105.8(6) . . ?
O1 C50 C49 107.7(6) . . ?
O2 C51 C52 105.6(5) . . ?
C51 C52 C53 103.8(5) . . ?
C54 C53 C52 106.2(5) . . ?
O2 C54 C53 107.6(5) . . ?
C58 O3 C55 105.6(6) . . ?
O3 C55 C56 109.6(7) . . ?
C55 C56 C57 104.4(8) . . ?
C58 C57 C56 106.1(7) . . ?
O3 C58 C57 109.2(6) . . ?
C59 O4 C62 100.7(6) . . ?
O4 C59 C60 108.8(8) . . ?
C59 C60 C61 105.1(10) . . ?
C62 C61 C60 99.1(9) . . ?
C61 C62 O4 105.1(7) . . ?
C66 O5 C63 99.1(9) . . ?
C64 C63 O5 122.2(12) . . ?
C64 C63 C66 87.9(10) . . ?
O5 C63 C66 38.3(6) . . ?
C63 C64 C65 96.9(11) . . ?
C66 C65 C64 100.4(10) . . ?
O5 C66 C65 110.4(10) . . ?
O5 C66 C63 42.6(6) . . ?
C65 C66 C63 73.9(8) . . ?
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 N2 2.074(3) . ?
Ni1 N1 2.076(3) . ?
Ni1 O1 2.105(3) . ?
Ni1 O2 2.118(3) . ?
Ni1 Br1 2.5377(6) . ?
Ni1 Br2 2.5394(6) . ?
Ni2 P2 2.1291(11) . ?
Ni2 P1 2.1319(11) . ?
Ni2 Br3 2.3251(7) . ?
Ni2 Br4 2.3276(7) . ?
P1 C29 1.810(4) . ?
P1 C23 1.808(4) . ?
P1 C1 1.854(4) . ?
P2 C35 1.808(4) . ?
P2 C41 1.814(4) . ?
P2 C2 1.856(4) . ?
O1 C50 1.423(6) . ?
O1 C47 1.453(6) . ?
O2 C51 1.444(6) . ?
O2 C54 1.447(6) . ?
N1 C1 1.287(5) . ?
N1 C3 1.447(5) . ?
N2 C2 1.278(5) . ?
N2 C13 1.441(5) . ?
C1 C2 1.495(5) . ?
C3 C8 1.378(5) . ?
C3 C4 1.381(6) . ?
C4 C5 1.392(6) . ?
C5 C6 1.389(6) . ?
C6 C7 1.390(6) . ?
C6 C9 1.543(6) . ?
C7 C8 1.386(6) . ?
C9 C10 1.514(8) . ?
C9 C11 1.524(8) . ?
C9 C12 1.530(8) . ?
C13 C14 1.379(6) . ?
C13 C18 1.378(6) . ?
C14 C15 1.384(6) . ?
C15 C16 1.399(6) . ?
C16 C17 1.384(6) . ?
C16 C19 1.523(6) . ?
C17 C18 1.383(6) . ?
C19 C21 1.504(8) . ?
C19 C20 1.529(9) . ?
C19 C22 1.519(8) . ?
C23 C28 1.392(6) . ?
C23 C24 1.399(6) . ?
C24 C25 1.383(6) . ?
C25 C26 1.384(7) . ?
C26 C27 1.371(7) . ?
C27 C28 1.399(6) . ?
C29 C34 1.380(6) . ?
C29 C30 1.391(6) . ?
C30 C31 1.384(7) . ?
C31 C32 1.359(8) . ?
C32 C33 1.390(8) . ?
C33 C34 1.387(7) . ?
C35 C36 1.383(6) . ?
C35 C40 1.395(6) . ?
C36 C37 1.385(7) . ?
C37 C38 1.366(9) . ?
C38 C39 1.388(8) . ?
C39 C40 1.384(6) . ?
C41 C46 1.392(6) . ?
C41 C42 1.397(6) . ?
C42 C43 1.393(6) . ?
C43 C44 1.374(7) . ?
C44 C45 1.386(7) . ?
C45 C46 1.379(6) . ?
C47 C48 1.475(9) . ?
C48 C49 1.427(11) . ?
C49 C50 1.491(9) . ?
C51 C52 1.510(8) . ?
C52 C53 1.511(9) . ?
C53 C54 1.492(8) . ?
O3 C58 1.402(8) . ?
O3 C55 1.429(11) . ?
C55 C56 1.453(14) . ?
C56 C57 1.478(11) . ?
C57 C58 1.477(10) . ?
O4 C59 1.360(9) . ?
O4 C62 1.604(12) . ?
C59 C60 1.417(13) . ?
C60 C61 1.427(13) . ?
C61 C62 1.392(12) . ?
O5 C66 1.274(13) . ?
O5 C63 1.392(15) . ?
C63 C64 1.318(17) . ?
C63 C66 2.030(17) . ?
C64 C65 1.577(19) . ?
C65 C66 1.520(17) . ?
