#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/05/2000566.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000566
loop_
_publ_author_name
'Morooka, M.'
'Ohba, S.'
'Nakashima, M.'
'Tokii, T.'
'Muto, Y.'
'Kato, M.'
'Steward, O. W.'
_publ_section_title
;
 Dimeric nickel(II) carboxylates and a silanecarboxylate:
 [Ni(Me₃CCOO)₂(2,5-lutidine)]₂,
 [Ni(MePh₂CCOO)₂(quinoline)]₂.2CHCl₃,
 [Ni(Me₂PhCCOO)₂(quinoline)]₂,
 [Ni(Me₃CCOO)₂(2-ethylpyridine)]₂,
 [Ni(Me₃CCOO)₂(2-picoline)]₂ and [Ni(MePh₂SiCOO)₂(Ph₃P)]₂
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1888
_journal_page_last               1894
_journal_paper_doi               10.1107/S0108270192005808
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C78 H66 N2 Ni2 O8,2(C H Cl3)'
_chemical_formula_structural
'(Ni ((C H3) (C6 H5)2 C2 O2)2 (C9 H7 N))2 (C H Cl3)2'
_chemical_formula_sum            'C80 H68 Cl6 N2 Ni2 O8'
_chemical_formula_weight         1515.5
_chemical_name_systematic
; tetrakis(μ-2,2-diphenylpropanoate-O,O')di(quinoline)dinickel
  bis(trichloromethane)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                99.480(10)
_cell_angle_beta                 104.630(10)
_cell_angle_gamma                109.680(10)
_cell_formula_units_Z            1
_cell_length_a                   13.2310(10)
_cell_length_b                   13.8570(10)
_cell_length_c                   11.4250(10)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    297
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1835.3(3)
_diffrn_ambient_temperature      297.0(10)
_diffrn_measurement_device       'Rigaku AFC-5 four-circle diffractometer'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Xray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8757
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        1.8
_diffrn_standards_interval_count 100
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.790
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Gauss numerical integration'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      1.380(10)
_exptl_crystal_density_method    'flotation in ethanol tetrachloromethane'
_exptl_crystal_description       prism
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.194
_refine_diff_density_min         -1.571
_refine_ls_goodness_of_fit_obs   6.176
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     545
_refine_ls_number_reflns         5847
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .081
_refine_ls_shift/esd_max         .484
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'calc, w=1/\s'
_refine_ls_wR_factor_obs         .087
_reflns_number_observed          5847
_reflns_number_total             8408
_reflns_observed_criterion       |F~o~|>3\s(|F~o~|)
_cod_data_source_file            as1007.cif
_cod_data_source_block           II
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               2000566
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_refinement_flags
_atom_site_occupancy
Ni -.00021(8) .02506(8) .12216(9) .0243(4) Uani ? ? ? 1.00000
O11 .1496(4) .0088(4) .1654(4) .034(2) Uani ? ? ? 1.00000
O12 -.1547(4) .0213(4) .0305(4) .038(2) Uani ? ? ? 1.00000
O21 .0802(4) .1635(4) .0835(4) .039(2) Uani ? ? ? 1.00000
O22 -.0736(4) -.1296(4) .1173(4) .039(2) Uani ? ? ? 1.00000
N .0218(5) .1009(5) .2997(5) .034(3) Uani ? ? ? 1.00000
C1 .1234(8) .1787(7) .3620(8) .047(4) Uani ? ? ? 1.00000
C2 .1609(9) .2309(8) .4911(8) .062(4) Uani ? ? ? 1.00000
C3 .0891(9) .1970(8) .5576(8) .061(5) Uani ? ? ? 1.00000
C4 -.0197(7) .1180(7) .4962(7) .043(4) Uani ? ? ? 1.00000
C5 -.0990(10) .0798(9) .5611(9) .057(5) Uani ? ? ? 1.00000
C6 -.2020(10) .0060(10) .4980(10) .069(6) Uani ? ? ? 1.00000
C7 -.2392(8) -.0372(8) .3654(9) .063(5) Uani ? ? ? 1.00000
C8 -.1655(7) -.0079(7) .3022(8) .045(4) Uani ? ? ? 1.00000
C9 -.0552(7) .0710(6) .3658(7) .035(3) Uani ? ? ? 1.00000
C101 .1972(6) -.0058(6) .0853(6) .029(3) Uani ? ? ? 1.00000
C102 .3164(6) -.0072(6) .1332(6) .031(3) Uani ? ? ? 1.00000
C103 .3808(9) .0260(10) .0430(10) .051(5) Uani ? ? ? 1.00000
C104 .2957(6) -.1220(6) .1383(7) .035(3) Uani ? ? ? 1.00000
C105 .2453(7) -.1627(7) .2205(8) .045(4) Uani ? ? ? 1.00000
C106 .2277(9) -.2647(9) .2300(10) .061(5) Uani ? ? ? 1.00000
C107 .2590(10) -.3299(9) .1550(10) .076(6) Uani ? ? ? 1.00000
C108 .3100(10) -.2920(10) .0730(10) .089(7) Uani ? ? ? 1.00000
C109 .3279(9) -.1870(9) .0650(10) .067(5) Uani ? ? ? 1.00000
C110 .3869(6) .0733(6) .2623(7) .035(3) Uani ? ? ? 1.00000
C111 .3771(7) .1684(7) .2963(8) .044(4) Uani ? ? ? 1.00000
C112 .4446(8) .2443(8) .4094(9) .061(5) Uani ? ? ? 1.00000
C113 .5240(10) .2221(9) .4940(10) .079(5) Uani ? ? ? 1.00000
C114 .5387(9) .1283(9) .4614(9) .077(5) Uani ? ? ? 1.00000
C115 .4689(8) .0542(7) .3459(9) .056(4) Uani ? ? ? 1.00000
C201 .1010(6) .1920(6) -.0102(7) .033(3) Uani ? ? ? 1.00000
C202 .1600(6) .3116(6) .0038(7) .035(3) Uani ? ? ? 1.00000
C203 .0654(9) .3420(9) -.0680(10) .058(5) Uani ? ? ? 1.00000
C204 .2114(8) .3749(6) .1455(7) .043(4) Uani ? ? ? 1.00000
C205 .3273(8) .4189(7) .2080(8) .052(4) Uani ? ? ? 1.00000
C206 .3690(10) .4760(9) .3340(10) .073(5) Uani ? ? ? 1.00000
C207 .3000(10) .4886(9) .3980(10) .079(6) Uani ? ? ? 1.00000
C208 .1870(10) .4450(10) .3360(10) .086(7) Uani ? ? ? 1.00000
C209 .1400(10) .3883(9) .2100(10) .066(5) Uani ? ? ? 1.00000
C210 .2542(7) .3298(6) -.0578(7) .041(4) Uani ? ? ? 1.00000
C211 .3170(8) .2677(7) -.0511(9) .055(4) Uani ? ? ? 1.00000
C212 .4046(9) .2826(9) -.1010(10) .077(6) Uani ? ? ? 1.00000
C213 .4250(10) .3650(10) -.1600(10) .101(8) Uani ? ? ? 1.00000
C214 .3680(10) .4270(10) -.1690(10) .080(7) Uani ? ? ? 1.00000
C215 .2804(9) .4107(8) -.1152(9) .060(5) Uani ? ? ? 1.00000
C301 -.2043(5) .3083(4) .3253(4) .249(2) Uiso d G ? 1.00000
Cl1 -.3345(7) .304(2) .2630(8) .249(2) Uiso d G ? .75000
Cl2 -.150(2) .2540(10) .2580(10) .249(2) Uiso d G ? .75000
Cl3 -.132(2) .4571(4) .3260(10) .249(2) Uiso d G ? .75000
Cl4 -.1328(9) .3220(10) .4557(6) .249(2) Uiso d G ? .75000
H1 .175(6) .196(5) .319(6) .04(2) Uiso d ? ? 1.00000
H2 .238(6) .290(6) .534(7) .05(2) Uiso d ? ? 1.00000
H3 .108(7) .223(7) .636(7) .06(3) Uiso d ? ? 1.00000
H5 -.080(6) .105(6) .657(7) .05(2) Uiso d ? ? 1.00000
H6 -.253(8) -.020(8) .539(9) .11(4) Uiso d ? ? 1.00000
H7 -.314(6) -.104(5) .305(6) .04(2) Uiso d ? ? 1.00000
H8 -.181(6) -.038(5) .206(6) .04(2) Uiso d ? ? 1.00000
H1031 .460(7) .032(7) .084(7) .08(3) Uiso d ? ? 1.00000
H1032 .391(7) .098(8) .029(8) .08(4) Uiso d ? ? 1.00000
H1033 .339(6) -.007(6) -.042(7) .04(2) Uiso d ? ? 1.00000
H105 .233(6) -.113(6) .273(6) .04(2) Uiso d ? ? 1.00000
H106 .185(7) -.291(7) .279(8) .08(4) Uiso d ? ? 1.00000
H107 .256(7) -.396(7) .158(8) .07(3) Uiso d ? ? 1.00000
H108 .308(8) -.361(8) .019(9) .11(4) Uiso calc C108 ? 1.00000
H109 .344(6) -.176(6) -.002(6) .03(2) Uiso calc C109 ? 1.00000
H111 .324(6) .183(6) .245(7) .05(3) Uiso d ? ? 1.00000
H112 .421(7) .315(7) .418(7) .08(3) Uiso d ? ? 1.00000
H113 .570(8) .275(8) .571(9) .11(4) Uiso d ? ? 1.00000
H114 .612(7) .105(7) .536(8) .09(3) Uiso calc C114 ? 1.00000
H115 .489(6) -.012(6) .319(6) .05(2) Uiso d ? ? 1.00000
H2031 .012(7) .309(7) -.172(8) .08(3) Uiso d ? ? 1.00000
H2032 .059(8) .413(8) -.063(9) .11(4) Uiso d ? ? 1.00000
H2033 .008(7) .318(7) -.043(7) .06(3) Uiso d ? ? 1.00000
H205 .375(5) .403(5) .164(6) .03(2) Uiso d ? ? 1.00000
H206 .442(7) .504(7) .364(8) .06(3) Uiso calc C206 ? 1.00000
H207 .339(6) .520(6) .489(7) .04(2) Uiso d ? ? 1.00000
H208 .129(7) .463(7) .363(7) .07(3) Uiso d ? ? 1.00000
H209 .074(8) .359(8) .184(9) .08(4) Uiso d ? ? 1.00000
H211 .313(8) .205(8) .012(8) .12(4) Uiso calc C211 ? 1.00000
H212 .450(7) .233(6) -.099(7) .06(3) Uiso calc C212 ? 1.00000
H213 .468(7) .370(7) -.176(8) .03(3) Uiso d ? ? 1.00000
H214 .391(6) .498(6) -.197(7) .06(2) Uiso d ? ? 1.00000
H215 .230(6) .458(5) -.121(6) .03(2) Uiso d ? ? 1.00000
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O11 Ni O12 . . . 164.2(2) yes
O11 Ni O21 . . . 87.6(2) yes
O11 Ni O22 . . . 87.0(2) yes
O11 Ni N . . . 95.6(2) yes
O11 Ni Ni . . 2 83.80(10) yes
O12 Ni O21 . . . 91.3(2) yes
O12 Ni O22 . . . 89.9(2) yes
O12 Ni N . . . 100.2(3) yes
O12 Ni Ni . . 2 80.9(2) yes
O21 Ni O22 . . . 164.3(2) yes
O21 Ni N . . . 92.9(2) yes
O21 Ni Ni . . 2 72.10(10) yes
O22 Ni N . . . 102.3(2) yes
O22 Ni Ni . . 2 92.7(2) yes
N Ni Ni . . 2 165.0(2) yes
Ni O11 C101 . . . 123.0(4) yes
Ni O12 C101 . . 2 126.6(6) yes
Ni O21 C201 . . . 137.3(4) yes
Ni O22 C201 . . 2 112.7(5) yes
Ni N C1 . . . 115.7(6) no
Ni N C9 . . . 125.9(4) no
C1 N C9 . . . 118.0(6) no
N C1 C2 . . . 124.3(9) no
N C1 H1 . . . 118(3) no
C2 C1 H1 . . . 118(3) no
C1 C2 C3 . . . 117.8(8) no
C1 C2 H2 . . . 122(5) no
C3 C2 H2 . . . 121(5) no
C2 C3 C4 . . . 120.2(8) no
C2 C3 H3 . . . 122(6) no
C4 C3 H3 . . . 118(6) no
C3 C4 C5 . . . 122.6(8) no
C3 C4 C9 . . . 119.9(9) no
C5 C4 C9 . . . 117.5(7) no
C4 C5 C6 . . . 120.1(9) no
C4 C5 H5 . . . 124(4) no
C6 C5 H5 . . . 115(4) no
C5 C6 C7 . . . 122.0(10) no
C5 C6 H6 . . . 121(5) no
C7 C6 H6 . . . 117(5) no
C6 C7 C8 . . . 119.7(8) no
C6 C7 H7 . . . 130(4) no
C8 C7 H7 . . . 110(4) no
C7 C8 C9 . . . 120.1(8) no
C7 C8 H8 . . . 127(4) no
C9 C8 H8 . . . 113(4) no
N C9 C4 . . . 119.6(6) no
N C9 C8 . . . 119.9(7) no
C4 C9 C8 . . . 120.5(8) no
O11 C101 C102 . . . 117.6(6) yes
O11 C101 O12 . . 2 125.3(7) yes
C102 C101 O12 . . 2 117.1(7) yes
C101 C102 C103 . . . 109.3(7) no
C101 C102 C104 . . . 105.5(5) no
C101 C102 C110 . . . 111.3(7) no
C103 C102 C104 . . . 112.0(8) no
C103 C102 C110 . . . 106.8(6) no
C104 C102 C110 . . . 111.9(6) no
C102 C103 H1031 . . . 106(5) no
C102 C103 H1032 . . . 116(6) no
C102 C103 H1033 . . . 115(5) no
H1031 C103 H1032 . . . 104(7) no
H1031 C103 H1033 . . . 124(8) no
H1032 C103 H1033 . . . 91(7) no
C102 C104 C105 . . . 119.9(8) no
C102 C104 C109 . . . 122.6(8) no
C105 C104 C109 . . . 117.5(9) no
C104 C105 C106 . . . 122.0(10) no
C104 C105 H105 . . . 113(5) no
C106 C105 H105 . . . 125(5) no
C105 C106 C107 . . . 120.0(10) no
C105 C106 H106 . . . 118(7) no
C107 C106 H106 . . . 121(7) no
C106 C107 C108 . . . 119.0(10) no
C106 C107 H107 . . . 127(6) no
C108 C107 H107 . . . 113(6) no
C107 C108 C109 . . . 120.0(10) no
C107 C108 H108 . . . 102(6) no
C109 C108 H108 . . . 136(6) no
C104 C109 C108 . . . 121.0(10) no
C104 C109 H109 . . . 125(6) no
C108 C109 H109 . . . 112(5) no
C102 C110 C111 . . . 122.3(8) no
C102 C110 C115 . . . 120.0(8) no
C111 C110 C115 . . . 117.6(7) no
C110 C111 C112 . . . 122.9(9) no
C110 C111 H111 . . . 120(5) no
C112 C111 H111 . . . 117(5) no
C111 C112 C113 . . . 119.0(10) no
C111 C112 H112 . . . 111(4) no
C113 C112 H112 . . . 130(4) no
C112 C113 C114 . . . 119.8(9) no
C112 C113 H113 . . . 118(8) no
C114 C113 H113 . . . 122(8) no
C113 C114 C115 . . . 119.0(10) no
C113 C114 H114 . . . 122(4) no
C115 C114 H114 . . . 119(4) no
C110 C115 C114 . . . 122.0(10) no
C110 C115 H115 . . . 121(4) no
C114 C115 H115 . . . 117(3) no
O21 C201 C202 . . . 118.4(6) yes
O21 C201 O22 . . 2 124.9(7) yes
C202 C201 O22 . . 2 116.7(7) yes
C201 C202 C203 . . . 104.8(6) no
C201 C202 C204 . . . 110.1(7) no
C201 C202 C210 . . . 109.4(7) no
C203 C202 C204 . . . 111.6(8) no
C203 C202 C210 . . . 110.2(8) no
C204 C202 C210 . . . 110.6(6) no
C202 C203 H2031 . . . 128(6) no
C202 C203 H2032 . . . 131(5) no
C202 C203 H2033 . . . 108(7) no
H2031 C203 H2032 . . . 93(7) no
H2031 C203 H2033 . . . 94(7) no
H2032 C203 H2033 . . . 92(9) no
C202 C204 C205 . . . 121.6(9) no
C202 C204 C209 . . . 119.5(8) no
C205 C204 C209 . . . 118.9(8) no
C204 C205 C206 . . . 119.0(10) no
C204 C205 H205 . . . 118(3) no
C206 C205 H205 . . . 123(3) no
C205 C206 C207 . . . 122.0(10) no
C205 C206 H206 . . . 113(6) no
C207 C206 H206 . . . 124(6) no
C206 C207 C208 . . . 118.0(10) no
C206 C207 H207 . . . 114(5) no
C208 C207 H207 . . . 127(5) no
C207 C208 C209 . . . 123(2) no
C207 C208 H208 . . . 127(4) no
C209 C208 H208 . . . 108(4) no
C204 C209 C208 . . . 119.0(10) no
C204 C209 H209 . . . 124(8) no
C208 C209 H209 . . . 116(8) no
C202 C210 C211 . . . 120.2(8) no
C202 C210 C215 . . . 121.0(9) no
C211 C210 C215 . . . 119.0(10) no
C210 C211 C212 . . . 123.0(10) no
C210 C211 H211 . . . 125(6) no
C212 C211 H211 . . . 112(6) no
C211 C212 C213 . . . 115.0(10) no
C211 C212 H212 . . . 122(5) no
C213 C212 H212 . . . 122(5) no
C212 C213 C214 . . . 125(2) no
C212 C213 H213 . . . 108(9) no
C214 C213 H213 . . . 126(9) no
C213 C214 C215 . . . 118.0(10) no
C213 C214 H214 . . . 127(5) no
C215 C214 H214 . . . 114(5) no
C210 C215 C214 . . . 120.0(10) no
C210 C215 H215 . . . 118(4) no
C214 C215 H215 . . . 122(4) no
Cl1 C301 Cl2 . . . 124.2(9) no
Cl1 C301 Cl3 . . . 93.0(10) no
Cl1 C301 Cl4 . . . 133.7(7) no
Cl2 C301 Cl3 . . . 104.0(10) no
Cl2 C301 Cl4 . . . 97.8(9) no
Cl3 C301 Cl4 . . . 95.4(8) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni O11 . . 2.016(6) yes
Ni O12 . . 2.026(5) yes
Ni O21 . . 2.037(5) yes
Ni O22 . . 2.018(5) yes
Ni N . . 2.024(6) yes
Ni Ni . 2 2.7650(10) yes
O11 C101 . . 1.260(10) yes
O12 C101 . 2 1.249(8) yes
O21 C201 . . 1.260(10) yes
O22 C201 . 2 1.261(9) yes
N C1 . . 1.328(9) no
N C9 . . 1.410(10) no
C1 C2 . . 1.410(10) no
C1 H1 . . .93(8) no
C2 C3 . . 1.37(2) no
C2 H2 . . 1.00(6) no
C3 C4 . . 1.390(10) no
C3 H3 . . .84(8) no
C4 C5 . . 1.44(2) no
C4 C9 . . 1.410(10) no
C5 C6 . . 1.330(10) no
C5 H5 . . 1.04(7) no
C6 C7 . . 1.420(10) no
C6 H6 . . .90(10) no
C7 C8 . . 1.35(2) no
C7 H7 . . 1.07(5) no
C8 C9 . . 1.410(10) no
C8 H8 . . 1.05(7) no
C101 C102 . . 1.540(10) yes
C102 C103 . . 1.530(10) no
C102 C104 . . 1.540(10) no
C102 C110 . . 1.533(9) no
C103 H1031 . . 1.00(10) no
C103 H1032 . . 1.00(10) no
C103 H1033 . . .92(6) no
C104 C105 . . 1.370(10) no
C104 C109 . . 1.37(2) no
C105 C106 . . 1.38(2) no
C105 H105 . . .93(8) no
C106 C107 . . 1.38(2) no
C106 H106 . . .90(10) no
C107 C108 . . 1.36(2) no
C107 H107 . . .90(10) no
C108 C109 . . 1.41(2) no
C108 H108 . . 1.00(10) no
C109 H109 . . .86(8) no
C110 C111 . . 1.370(10) no
C110 C115 . . 1.380(10) no
C111 C112 . . 1.380(10) no
C111 H111 . . .89(8) no
C112 C113 . . 1.40(2) no
C112 H112 . . 1.10(10) no
C113 C114 . . 1.38(2) no
C113 H113 . . .94(8) no
C114 C115 . . 1.400(10) no
C114 H114 . . 1.30(10) no
C115 H115 . . 1.06(9) no
C201 C202 . . 1.540(10) yes
C202 C203 . . 1.54(2) no
C202 C204 . . 1.560(10) no
C202 C210 . . 1.550(10) no
C203 H2031 . . 1.14(8) no
C203 H2032 . . 1.00(10) no
C203 H2033 . . .90(10) no
C204 C205 . . 1.380(10) no
C204 C209 . . 1.38(2) no
C205 C206 . . 1.390(10) no
C205 H205 . . .96(8) no
C206 C207 . . 1.34(2) no
C206 H206 . . .86(8) no
C207 C208 . . 1.34(2) no
C207 H207 . . .98(7) no
C208 C209 . . 1.39(2) no
C208 H208 . . 1.00(10) no
C209 H209 . . .78(9) no
C210 C211 . . 1.38(2) no
C210 C215 . . 1.380(10) no
C211 C212 . . 1.39(2) no
C211 H211 . . 1.20(10) no
C212 C213 . . 1.40(2) no
C212 H212 . . 1.10(10) no
C213 C214 . . 1.32(3) no
C213 H213 . . .60(10) no
C214 C215 . . 1.42(2) no
C214 H214 . . 1.05(9) no
C215 H215 . . 1.08(9) no
C301 Cl1 . . 1.67(2) no
C301 Cl2 . . 1.46(2) no
C301 Cl3 . . 1.957(9) no
C301 Cl4 . . 1.490(10) no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
