#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1100984.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_1100984
_chemical_formula_sum             'C44 H52 Cl6 F6 N2 Ni O10'
_chemical_formula_weight          1154.29
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'
 'F'  'F'   0.0171   0.0103
 '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'
 'Ni'  'Ni'   0.3393   1.1124
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting            'Monoclinic'
_symmetry_space_group_name_H-M    'P2(1)/n'
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'
_cell_length_a                    12.8217(3)
_cell_length_b                    15.1119(3)
_cell_length_c                    13.2926(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  98.210(5)
_cell_angle_gamma                 90.00
_cell_volume                      2549.18(10)
_cell_formula_units_Z             2
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
_exptl_crystal_description        'transparent parallelepiped'
_exptl_crystal_colour             'red'
_exptl_crystal_size_max           0.08
_exptl_crystal_size_mid           0.06
_exptl_crystal_size_min           0.04
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.504
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1188
_exptl_absorpt_coefficient_mu     0.773
_exptl_absorpt_correction_type    'Gaussian, face-indexed'
_exptl_absorpt_correction_T_min   0.9396
_exptl_absorpt_correction_T_max   0.9677
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'rotating anode'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Nonius Kappa-CCD'
_diffrn_measurement_method        '708 images at 1.0 deg. in \w, 80 sec./frame'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             48195
_diffrn_reflns_av_R_equivalents   0.0474
_diffrn_reflns_av_sigmaI/netI     0.0378
_diffrn_reflns_limit_h_min        -17
_diffrn_reflns_limit_h_max        18
_diffrn_reflns_limit_k_min        -21
_diffrn_reflns_limit_k_max        21
_diffrn_reflns_limit_l_min        -19
_diffrn_reflns_limit_l_max        19
_diffrn_reflns_theta_min          3.10
_diffrn_reflns_theta_max          30.97
_reflns_number_total              8089
_reflns_number_gt                 6451
_reflns_threshold_expression      >2sigma(I)
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme
 'calc w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+2.3877P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          8089
_refine_ls_number_parameters      335
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0592
_refine_ls_R_factor_gt            0.0423
_refine_ls_wR_factor_ref          0.1071
_refine_ls_wR_factor_gt           0.0984
_refine_ls_goodness_of_fit_ref    1.029
_refine_ls_restrained_S_all       1.029
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
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_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Ni1 Ni 0.5000 0.0000 0.5000 0.01281(7) Uani 1 d S . .
O1 O 0.54193(9) 0.02737(8) 0.36173(9) 0.0164(2) Uani 1 d . . .
C1 C 0.63445(12) 0.05179(10) 0.36349(12) 0.0129(3) Uani 1 d . . .
C2 C 0.67955(12) 0.07642(10) 0.27261(12) 0.0145(3) Uani 1 d . . .
C3 C 0.78070(13) 0.10549(11) 0.28815(12) 0.0167(3) Uani 1 d . . .
H3 H 0.8102 0.1242 0.2300 0.020 Uiso 1 calc R . .
C4 C 0.84892(12) 0.11068(10) 0.38704(12) 0.0143(3) Uani 1 d . . .
C5 C 0.80954(12) 0.08869(11) 0.47277(12) 0.0150(3) Uani 1 d . . .
H5 H 0.8531 0.0910 0.5368 0.018 Uiso 1 calc R . .
C6 C 0.70123(12) 0.06177(10) 0.46630(12) 0.0131(3) Uani 1 d . . .
N7 N 0.64953(10) 0.04760(9) 0.54168(10) 0.0142(2) Uani 1 d . . .
C8 C 0.69450(12) 0.06623(11) 0.64401(12) 0.0156(3) Uani 1 d . . .
C9 C 0.70889(13) -0.00531(12) 0.71139(13) 0.0200(3) Uani 1 d . . .
H9 H 0.6901 -0.0633 0.6877 0.024 Uiso 1 calc R . .
C10 C 0.75046(15) 0.00779(14) 0.81266(14) 0.0257(4) Uani 1 d . . .
H10 H 0.7615 -0.0413 0.8576 0.031 Uiso 1 calc R . .
C11 C 0.77585(15) 0.09244(15) 0.84818(14) 0.0280(4) Uani 1 d . . .
H11 H 0.8050 0.1014 0.9172 0.034 Uiso 1 calc R . .
C12 C 0.75868(15) 0.16366(14) 0.78309(15) 0.0265(4) Uani 1 d . . .
H12 H 0.7744 0.2217 0.8084 0.032 Uiso 1 calc R . .
C13 C 0.71835(13) 0.15195(12) 0.68011(13) 0.0196(3) Uani 1 d . . .
C14 C 0.61215(13) 0.06890(12) 0.16832(12) 0.0176(3) Uani 1 d . . .
C15 C 0.51386(14) 0.12831(12) 0.16323(14) 0.0220(3) Uani 1 d . . .
H15A H 0.4720 0.1234 0.0958 0.033 Uiso 1 calc R . .
H15B H 0.5358 0.1899 0.1757 0.033 Uiso 1 calc R . .
H15C H 0.4713 0.1094 0.2150 0.033 Uiso 1 calc R . .
C16 C 0.57895(15) -0.02825(12) 0.14949(14) 0.0238(4) Uani 1 d . . .
H16A H 0.5375 -0.0339 0.0819 0.036 Uiso 1 calc R . .
H16B H 0.5363 -0.0472 0.2012 0.036 Uiso 1 calc R . .
H16C H 0.6419 -0.0655 0.1533 0.036 Uiso 1 calc R . .
C17 C 0.67440(15) 0.09842(17) 0.08422(14) 0.0313(5) Uani 1 d . . .
H17A H 0.6303 0.0922 0.0181 0.047 Uiso 1 calc R . .
H17B H 0.7375 0.0615 0.0858 0.047 Uiso 1 calc R . .
H17C H 0.6953 0.1605 0.0950 0.047 Uiso 1 calc R . .
C18 C 0.96161(12) 0.14274(11) 0.38741(13) 0.0171(3) Uani 1 d . . .
C19 C 1.01733(14) 0.08413(14) 0.31634(15) 0.0248(4) Uani 1 d . . .
H19A H 1.0911 0.1025 0.3201 0.037 Uiso 1 calc R . .
H19B H 0.9820 0.0905 0.2463 0.037 Uiso 1 calc R . .
H19C H 1.0143 0.0221 0.3374 0.037 Uiso 1 calc R . .
C20 C 1.02496(13) 0.14021(13) 0.49396(14) 0.0225(3) Uani 1 d . . .
H20A H 1.0966 0.1616 0.4911 0.034 Uiso 1 calc R . .
H20B H 1.0279 0.0793 0.5195 0.034 Uiso 1 calc R . .
H20C H 0.9910 0.1781 0.5395 0.034 Uiso 1 calc R . .
C21 C 0.95721(15) 0.23893(13) 0.34910(17) 0.0294(4) Uani 1 d . . .
H21A H 1.0290 0.2611 0.3491 0.044 Uiso 1 calc R . .
H21B H 0.9209 0.2757 0.3939 0.044 Uiso 1 calc R . .
H21C H 0.9189 0.2412 0.2799 0.044 Uiso 1 calc R . .
C22 C 0.70310(15) 0.23570(12) 0.61832(16) 0.0259(4) Uani 1 d . . .
F23 F 0.65100(10) 0.22755(8) 0.52527(10) 0.0328(3) Uani 1 d . . .
F24 F 0.79726(11) 0.27096(10) 0.60553(13) 0.0477(4) Uani 1 d . . .
F25 F 0.65422(15) 0.29704(9) 0.66553(12) 0.0546(4) Uani 1 d . . .
C40 C 0.05030(19) 0.14835(17) 0.83751(19) 0.0395(5) Uani 1 d . . .
H40A H 0.0437 0.2064 0.8705 0.047 Uiso 1 calc R . .
H40B H -0.0163 0.1368 0.7919 0.047 Uiso 1 calc R . .
Cl41 Cl 0.06917(6) 0.06566(5) 0.93112(5) 0.05146(17) Uani 1 d . . .
Cl42 Cl 0.15510(5) 0.15279(5) 0.76477(6) 0.04982(17) Uani 1 d . . .
Cl30 Cl 0.36089(7) 0.17816(4) 0.53311(5) 0.01920(13) Uani 0.847(2) d P A 1
O31 O 0.45730(14) 0.13295(12) 0.51132(18) 0.0297(5) Uani 0.847(2) d P A 1
O32 O 0.38836(16) 0.26845(12) 0.5561(2) 0.0406(5) Uani 0.847(2) d P A 1
O33 O 0.32136(16) 0.13469(13) 0.61552(15) 0.0327(4) Uani 0.847(2) d P A 1
O34 O 0.28443(13) 0.17287(12) 0.44356(13) 0.0319(4) Uani 0.847(2) d P A 1
Cl35 Cl 0.3915(3) 0.1746(3) 0.5475(4) 0.01920(13) Uani 0.153(2) d P A 2
O36 O 0.4333(9) 0.1217(8) 0.4703(11) 0.0297(5) Uani 0.153(2) d P A 2
O37 O 0.3674(10) 0.2574(8) 0.5075(12) 0.0406(5) Uani 0.153(2) d P A 2
O38 O 0.2964(9) 0.1310(8) 0.5672(9) 0.0327(4) Uani 0.153(2) d P A 2
O39 O 0.4653(7) 0.1764(7) 0.6388(7) 0.0319(4) Uani 0.153(2) d P A 2
loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Ni1 0.00901(12) 0.01661(13) 0.01298(13) 0.00205(10) 0.00220(9) -0.00126(10)
O1 0.0117(5) 0.0222(6) 0.0152(5) 0.0017(4) 0.0017(4) -0.0032(4)
C1 0.0126(6) 0.0136(6) 0.0125(6) 0.0007(5) 0.0014(5) 0.0010(5)
C2 0.0141(7) 0.0161(7) 0.0134(7) 0.0008(5) 0.0024(5) -0.0006(5)
C3 0.0142(7) 0.0206(7) 0.0156(7) 0.0022(6) 0.0030(6) -0.0018(6)
C4 0.0113(6) 0.0147(7) 0.0170(7) 0.0003(5) 0.0024(5) -0.0004(5)
C5 0.0106(6) 0.0190(7) 0.0152(7) -0.0004(6) 0.0010(5) -0.0019(5)
C6 0.0102(6) 0.0156(7) 0.0134(7) 0.0007(5) 0.0016(5) 0.0000(5)
N7 0.0114(6) 0.0187(6) 0.0121(6) 0.0003(5) 0.0010(5) -0.0007(5)
C8 0.0113(6) 0.0220(8) 0.0137(7) -0.0016(6) 0.0029(5) -0.0011(6)
C9 0.0179(7) 0.0253(8) 0.0165(7) 0.0003(6) 0.0020(6) -0.0001(6)
C10 0.0236(8) 0.0368(10) 0.0162(8) 0.0036(7) 0.0014(6) 0.0006(7)
C11 0.0236(9) 0.0463(12) 0.0145(8) -0.0064(8) 0.0034(7) -0.0058(8)
C12 0.0231(9) 0.0330(10) 0.0241(9) -0.0130(8) 0.0062(7) -0.0073(7)
C13 0.0168(7) 0.0224(8) 0.0205(8) -0.0033(6) 0.0057(6) -0.0028(6)
C14 0.0155(7) 0.0246(8) 0.0123(7) 0.0021(6) 0.0010(5) -0.0023(6)
C15 0.0210(8) 0.0239(8) 0.0191(8) 0.0053(6) -0.0033(6) 0.0015(6)
C16 0.0273(9) 0.0231(8) 0.0193(8) -0.0038(7) -0.0022(7) -0.0001(7)
C17 0.0223(9) 0.0582(14) 0.0131(8) 0.0068(8) 0.0010(7) -0.0085(9)
C18 0.0117(7) 0.0194(7) 0.0205(8) 0.0013(6) 0.0039(6) -0.0031(6)
C19 0.0159(8) 0.0346(10) 0.0254(9) -0.0009(7) 0.0084(7) -0.0003(7)
C20 0.0134(7) 0.0313(9) 0.0223(8) -0.0017(7) 0.0006(6) -0.0058(6)
C21 0.0234(9) 0.0230(9) 0.0419(11) 0.0071(8) 0.0044(8) -0.0070(7)
C22 0.0272(9) 0.0195(8) 0.0316(10) -0.0065(7) 0.0063(8) -0.0028(7)
F23 0.0416(7) 0.0210(5) 0.0341(7) 0.0039(5) -0.0001(5) -0.0010(5)
F24 0.0355(7) 0.0401(8) 0.0669(10) 0.0132(7) 0.0054(7) -0.0179(6)
F25 0.0882(12) 0.0285(7) 0.0537(9) -0.0039(6) 0.0331(9) 0.0191(7)
C40 0.0331(11) 0.0446(13) 0.0396(13) 0.0026(10) 0.0017(9) 0.0043(10)
Cl41 0.0628(4) 0.0466(4) 0.0453(4) 0.0071(3) 0.0084(3) -0.0026(3)
Cl42 0.0336(3) 0.0549(4) 0.0613(4) 0.0209(3) 0.0078(3) 0.0089(3)
Cl30 0.0154(3) 0.0204(2) 0.0218(3) -0.00169(19) 0.0027(2) 0.0036(3)
O31 0.0170(9) 0.0163(8) 0.0586(15) -0.0037(8) 0.0151(9) 0.0005(6)
O32 0.0340(10) 0.0183(8) 0.0686(17) -0.0151(9) 0.0044(11) 0.0027(7)
O33 0.0395(10) 0.0390(9) 0.0228(9) 0.0077(8) 0.0148(8) 0.0137(8)
O34 0.0272(8) 0.0427(10) 0.0239(8) 0.0056(7) -0.0031(7) 0.0017(7)
Cl35 0.0154(3) 0.0204(2) 0.0218(3) -0.00169(19) 0.0027(2) 0.0036(3)
O36 0.0170(9) 0.0163(8) 0.0586(15) -0.0037(8) 0.0151(9) 0.0005(6)
O37 0.0340(10) 0.0183(8) 0.0686(17) -0.0151(9) 0.0044(11) 0.0027(7)
O38 0.0395(10) 0.0390(9) 0.0228(9) 0.0077(8) 0.0148(8) 0.0137(8)
O39 0.0272(8) 0.0427(10) 0.0239(8) 0.0056(7) -0.0031(7) 0.0017(7)