#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/10/7011076.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_7011076
loop_
_publ_author_name
'Donnelly, Paul S.'
'Harrowfield, Jack M.'
'Skelton, Brian W.'
'White, Allan H.'
_publ_section_title
;
 Chirality in coordination polymers: homo- vs. hetero-chiral strand
 construction
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3078
_journal_paper_doi               10.1039/b107369a
_journal_year                    2001
_chemical_formula_sum            'C18 H43 Cl3 Co N8 O7.5 Zn'
_chemical_formula_weight         722.27
_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'
_audit_creation_date             00-01-04
_audit_creation_method           Xtal3.6
_cell_angle_alpha                90.00000
_cell_angle_beta                 115.269(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   11.9590(10)
_cell_length_b                   14.7310(10)
_cell_length_c                   17.536(2)
_cell_measurement_reflns_used    6800
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     2793.7(4)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .038
_diffrn_reflns_av_sigmaI/netI    .072
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            27761
_diffrn_reflns_theta_max         29.28
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.795
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.72
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_refine_diff_density_max         1.843
_refine_diff_density_min         -1.511
_refine_ls_goodness_of_fit_all   1.059
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     495
_refine_ls_number_reflns         5374
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .067
_refine_ls_R_factor_gt           .045
_refine_ls_shift/su_max          .03
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .053
_refine_ls_wR_factor_ref         .048
_reflns_d_resolution_high        .727
_reflns_d_resolution_low         10.791
_reflns_Friedel_coverage         0
_reflns_limit_h_max              15
_reflns_limit_h_min              0
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              -23
_reflns_number_gt                5374
_reflns_number_total             7086
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            b107369a.txt
_cod_data_source_block           pdgn
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_original_sg_symbol_H-M      P_1_21/c_1
_cod_original_formula_sum        'C18 H43 Cl3 Co1 N8 O7.5 Zn1'
_cod_database_code               7011076
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,1/2+y,1/2-z
-x,-y,-z
+x,1/2-y,1/2+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_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn .73925(4) .28211(3) .59762(3) .02597(19) Uani ? ? 1.00000 ? ?
Co .25376(4) .26671(3) .62040(3) .01900(19) Uani ? ? 1.00000 ? ?
N0 .5827(3) .1858(2) .5673(2) .0244(13) Uani ? ? 1.00000 ? ?
C01 .6402(3) .0954(3) .5892(3) .0312(17) Uani ? ? 1.00000 ? ?
C02 .7643(3) .0935(3) .5847(3) .0368(18) Uani ? ? 1.00000 ? ?
O1 .8094(2) .16895(17) .57483(17) .0348(12) Uani ? ? 1.00000 ? ?
O2 .8158(3) .0193(2) .5909(3) .0614(18) Uani ? ? 1.00000 ? ?
C1 .4742(3) .2058(2) .5858(2) .0241(14) Uani ? ? 1.00000 ? ?
C2a .3741(3) .1336(3) .5474(2) .0276(16) Uani ? ? 1.00000 ? ?
N3a .2542(2) .1606(2) .54945(18) .0238(12) Uani ? ? 1.00000 ? ?
C4a .1561(3) .1796(2) .4630(2) .0280(15) Uani ? ? 1.00000 ? ?
C4a' .0459(3) .2147(2) .4731(2) .0295(16) Uani ? ? 1.00000 ? ?
N3a' .0886(2) .2943(2) .53163(17) .0215(12) Uani ? ? 1.00000 ? ?
C2a' -.0090(3) .3245(3) .5576(2) .0320(18) Uani ? ? 1.00000 ? ?
C2b .4285(3) .2977(2) .5430(2) .0248(15) Uani ? ? 1.00000 ? ?
N3b .3368(2) .34219(19) .56703(18) .0226(12) Uani ? ? 1.00000 ? ?
C4b .3915(4) .4221(3) .6243(3) .0303(17) Uani ? ? 1.00000 ? ?
C4b' .2904(4) .4564(2) .6461(3) .0281(16) Uani ? ? 1.00000 ? ?
N3b' .2490(3) .3789(2) .68173(19) .0245(13) Uani ? ? 1.00000 ? ?
C2b' .1335(3) .4020(3) .6914(3) .0326(18) Uani ? ? 1.00000 ? ?
C2c .5188(3) .2116(2) .6814(2) .0258(15) Uani ? ? 1.00000 ? ?
N3c .4161(3) .2270(2) .70787(18) .0281(14) Uani ? ? 1.00000 ? ?
C4c .3911(4) .1450(3) .7491(3) .043(2) Uani ? ? 1.00000 ? ?
C4c' .2796(4) .1680(4) .7650(3) .047(2) Uani ? ? 1.00000 ? ?
N3c' .1787(3) .1982(2) .6833(2) .0266(13) Uani ? ? 1.00000 ? ?
C2c' .0744(3) .2392(3) .6960(3) .0297(17) Uani ? ? 1.00000 ? ?
C1' .0320(3) .3303(2) .6520(2) .0236(14) Uani ? ? 1.00000 ? ?
N0' -.0829(3) .3590(2) .65940(18) .0243(13) Uani ? ? 1.00000 ? ?
C01' -.0702(4) .3810(3) .7445(2) .0325(18) Uani ? ? 1.00000 ? ?
C02' -.1949(4) .3844(3) .7470(3) .044(2) Uani ? ? 1.00000 ? ?
O1' -.2886(2) .35428(18) .68468(17) .0345(13) Uani ? ? 1.00000 ? ?
O2' -.1997(3) .4162(3) .8111(2) .088(3) Uani ? ? 1.00000 ? ?
Cl1 .65524(9) .36858(7) .47689(6) .0371(4) Uani ? ? 1.00000 ? ?
Cl2 .46728(14) .37016(11) .86269(7) .0758(7) Uani ? ? 1.00000 ? ?
Cl3 .11269(8) .42120(6) .39467(6) .0322(4) Uani ? ? 1.00000 ? ?
O01 .0520(3) .04537(18) .5938(2) .0455(14) Uani ? ? 1.00000 ? ?
O02 .7377(3) .2493(3) .8625(2) .076(2) Uani ? ? 1.00000 ? ?
O03 .8430(3) .1669(2) .7648(2) .0627(19) Uani ? ? 1.00000 ? ?
O04 .311(2) -.0260(13) .6209(13) .094(6) Uiso ? ? .25000 ? ?
O04' .3782(14) -.0242(10) .6656(10) .060(4) Uiso ? ? .25000 ? ?
H01A .589(4) .049(3) .554(2) .033(10) Uiso ? ? 1.00000 ? ?
H01B .655(3) .082(2) .645(2) .014(8) Uiso ? ? 1.00000 ? ?
H0 .554(4) .189(3) .511(3) .031(11) Uiso ? ? 1.00000 ? ?
H2aA .401(3) .076(2) .577(2) .016(8) Uiso ? ? 1.00000 ? ?
H2aB .361(4) .122(3) .493(3) .031(10) Uiso ? ? 1.00000 ? ?
H3a .228(4) .111(3) .568(2) .032(11) Uiso ? ? 1.00000 ? ?
H4aA .135(4) .124(3) .431(3) .041(11) Uiso ? ? 1.00000 ? ?
H4aB .193(3) .225(2) .439(2) .014(8) Uiso ? ? 1.00000 ? ?
H4a'A .009(4) .173(3) .502(3) .037(11) Uiso ? ? 1.00000 ? ?
H4a'B -.017(4) .233(3) .423(3) .031(10) Uiso ? ? 1.00000 ? ?
H3a' .094(4) .339(3) .499(3) .034(11) Uiso ? ? 1.00000 ? ?
H2a'A -.061(4) .283(3) .537(3) .037(12) Uiso ? ? 1.00000 ? ?
H2a'B -.031(4) .388(3) .536(3) .040(12) Uiso ? ? 1.00000 ? ?
H2bA .389(3) .289(2) .480(2) .019(9) Uiso ? ? 1.00000 ? ?
H2bB .498(3) .336(2) .556(2) .023(9) Uiso ? ? 1.00000 ? ?
H3b .278(3) .363(2) .519(2) .026(10) Uiso ? ? 1.00000 ? ?
H4bA .414(4) .465(3) .593(2) .036(11) Uiso ? ? 1.00000 ? ?
H4bB .455(3) .399(2) .675(2) .021(9) Uiso ? ? 1.00000 ? ?
H4b'A .226(4) .478(3) .596(2) .028(10) Uiso ? ? 1.00000 ? ?
H4b'B .316(3) .506(3) .683(2) .027(10) Uiso ? ? 1.00000 ? ?
H2b'A .100(4) .455(3) .661(3) .039(11) Uiso ? ? 1.00000 ? ?
H2b'B .158(4) .411(3) .754(3) .038(11) Uiso ? ? 1.00000 ? ?
H3b' .315(4) .370(3) .732(3) .039(12) Uiso ? ? 1.00000 ? ?
H2cA .575(3) .265(2) .703(2) .025(9) Uiso ? ? 1.00000 ? ?
H2cB .563(4) .155(3) .708(2) .035(11) Uiso ? ? 1.00000 ? ?
H3c .442(4) .277(3) .745(3) .057(14) Uiso ? ? 1.00000 ? ?
H4cA .460(5) .135(3) .803(3) .059(14) Uiso ? ? 1.00000 ? ?
H4cB .371(4) .097(3) .710(3) .051(15) Uiso ? ? 1.00000 ? ?
H4c'A .293(5) .221(3) .804(3) .060(16) Uiso ? ? 1.00000 ? ?
H4c'B .257(4) .117(3) .784(3) .053(14) Uiso ? ? 1.00000 ? ?
H3c' .148(4) .151(3) .656(2) .029(11) Uiso ? ? 1.00000 ? ?
H2c'A .093(5) .238(3) .752(4) .070(17) Uiso ? ? 1.00000 ? ?
H2c'B .006(4) .196(3) .675(3) .039(11) Uiso ? ? 1.00000 ? ?
H0' -.114(4) .408(3) .627(3) .036(11) Uiso ? ? 1.00000 ? ?
H01'A -.028(3) .436(3) .766(2) .030(10) Uiso ? ? 1.00000 ? ?
H01'B -.025(3) .332(3) .780(2) .026(10) Uiso ? ? 1.00000 ? ?
H01a .08605 -.00301 .62289 .06700 Uiso ? ? 1.00000 ? ?
H01b -.03966 .03599 .57838 .06700 Uiso ? ? 1.00000 ? ?
H02a .71377 .21602 .89845 .11300 Uiso ? ? 1.00000 ? ?
H02b .78108 .20372 .86060 .11300 Uiso ? ? 1.00000 ? ?
H03a .80263 .15824 .79969 .09400 Uiso ? ? 1.00000 ? ?
H03b .92739 .13245 .80556 .09400 Uiso ? ? 1.00000 ? ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 72 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 176 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
N ? 0 32 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Br ? 0 0 -.374 2.456 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Cl ? 0 12 .132 .159 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 30 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Co ? 0 4 .299 .973 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Zn ? 0 4 .222 1.431 'Int Tables Vol IV Tables 2.2B and 2.3.1'
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?
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
N0 Zn O1 . . . 78.52(11) ?
N0 Zn Cl1 . . . 98.07(8) ?
N0 Zn N0' . . '1 655' 165.20(11) ?
N0 Zn O1' . . '1 655' 97.13(13) ?
O1 Zn Cl1 . . . 109.64(9) ?
O1 Zn N0' . . '1 655' 97.26(11) ?
O1 Zn O1' . . '1 655' 145.39(11) ?
Cl1 Zn N0' . . '1 655' 96.70(8) ?
Cl1 Zn O1' . . '1 655' 104.96(8) ?
N0' Zn O1' '1 655' . '1 655' 78.20(12) ?
N3a Co N3a' . . . 86.42(11) ?
N3a Co N3b . . . 90.58(13) ?
N3a Co N3b' . . . 174.91(13) ?
N3a Co N3c . . . 89.36(12) ?
N3a Co N3c' . . . 94.05(14) ?
N3a' Co N3b . . . 92.70(12) ?
N3a' Co N3b' . . . 90.30(12) ?
N3a' Co N3c . . . 174.75(13) ?
N3a' Co N3c' . . . 90.30(12) ?
N3b Co N3b' . . . 85.68(14) ?
N3b Co N3c . . . 90.47(13) ?
N3b Co N3c' . . . 174.64(12) ?
N3b' Co N3c . . . 94.12(12) ?
N3b' Co N3c' . . . 89.86(14) ?
N3c Co N3c' . . . 86.88(13) ?
Zn N0 C01 . . . 105.2(2) ?
Zn N0 C1 . . . 122.8(2) ?
Zn N0 H0 . . . 97(3) ?
C01 N0 C1 . . . 118.2(3) ?
C01 N0 H0 . . . 104(3) ?
C1 N0 H0 . . . 106(3) ?
N0 C01 C02 . . . 111.1(3) ?
N0 C01 H01A . . . 113(2) ?
N0 C01 H01B . . . 109(2) ?
C02 C01 H01A . . . 109(3) ?
C02 C01 H01B . . . 107(2) ?
H01A C01 H01B . . . 108(3) ?
C01 C02 O1 . . . 118.0(3) ?
C01 C02 O2 . . . 118.2(4) ?
O1 C02 O2 . . . 123.8(4) ?
Zn O1 C02 . . . 117.6(3) ?
N0 C1 C2a . . . 110.9(3) ?
N0 C1 C2b . . . 103.2(3) ?
N0 C1 C2c . . . 108.6(2) ?
C2a C1 C2b . . . 110.6(2) ?
C2a C1 C2c . . . 111.3(3) ?
C2b C1 C2c . . . 111.9(3) ?
C1 C2a N3a . . . 112.5(3) ?
C1 C2a H2aA . . . 110.9(17) ?
C1 C2a H2aB . . . 109(3) ?
N3a C2a H2aA . . . 108(2) ?
N3a C2a H2aB . . . 110(2) ?
H2aA C2a H2aB . . . 106(3) ?
Co N3a C2a . . . 118.5(2) ?
Co N3a C4a . . . 105.9(2) ?
Co N3a H3a . . . 108(3) ?
C2a N3a C4a . . . 111.7(3) ?
C2a N3a H3a . . . 106(3) ?
C4a N3a H3a . . . 106(2) ?
N3a C4a C4a' . . . 107.2(3) ?
N3a C4a H4aA . . . 109(2) ?
N3a C4a H4aB . . . 104.9(16) ?
C4a' C4a H4aA . . . 110(3) ?
C4a' C4a H4aB . . . 113(2) ?
H4aA C4a H4aB . . . 113(4) ?
C4a C4a' N3a' . . . 107.0(3) ?
C4a C4a' H4a'A . . . 116(3) ?
C4a C4a' H4a'B . . . 113(3) ?
N3a' C4a' H4a'A . . . 104(2) ?
N3a' C4a' H4a'B . . . 109(2) ?
H4a'A C4a' H4a'B . . . 108(4) ?
Co N3a' C4a' . . . 108.3(2) ?
Co N3a' C2a' . . . 118.2(2) ?
Co N3a' H3a' . . . 110(2) ?
C4a' N3a' C2a' . . . 111.2(3) ?
C4a' N3a' H3a' . . . 103(3) ?
C2a' N3a' H3a' . . . 105(3) ?
N3a' C2a' C1' . . . 114.8(3) ?
N3a' C2a' H2a'A . . . 100(4) ?
N3a' C2a' H2a'B . . . 106(3) ?
C1' C2a' H2a'A . . . 111(3) ?
C1' C2a' H2a'B . . . 106(3) ?
H2a'A C2a' H2a'B . . . 119(3) ?
C1 C2b N3b . . . 113.8(3) ?
C1 C2b H2bA . . . 108.8(19) ?
C1 C2b H2bB . . . 109(2) ?
N3b C2b H2bA . . . 108(2) ?
N3b C2b H2bB . . . 111(3) ?
H2bA C2b H2bB . . . 107(3) ?
Co N3b C2b . . . 117.9(2) ?
Co N3b C4b . . . 106.8(3) ?
Co N3b H3b . . . 107(3) ?
C2b N3b C4b . . . 111.8(3) ?
C2b N3b H3b . . . 105(3) ?
C4b N3b H3b . . . 108(2) ?
N3b C4b C4b' . . . 105.4(3) ?
N3b C4b H4bA . . . 107(2) ?
N3b C4b H4bB . . . 107(2) ?
C4b' C4b H4bA . . . 112(3) ?
C4b' C4b H4bB . . . 107(3) ?
H4bA C4b H4bB . . . 118(3) ?
C4b C4b' N3b' . . . 107.3(3) ?
C4b C4b' H4b'A . . . 108(3) ?
C4b C4b' H4b'B . . . 112(3) ?
N3b' C4b' H4b'A . . . 112(3) ?
N3b' C4b' H4b'B . . . 113(3) ?
H4b'A C4b' H4b'B . . . 105(3) ?
Co N3b' C4b' . . . 108.7(3) ?
Co N3b' C2b' . . . 119.4(2) ?
Co N3b' H3b' . . . 101(3) ?
C4b' N3b' C2b' . . . 111.2(3) ?
C4b' N3b' H3b' . . . 102(3) ?
C2b' N3b' H3b' . . . 113(4) ?
N3b' C2b' C1' . . . 112.5(3) ?
N3b' C2b' H2b'A . . . 108(3) ?
N3b' C2b' H2b'B . . . 107(3) ?
C1' C2b' H2b'A . . . 105(2) ?
C1' C2b' H2b'B . . . 112(3) ?
H2b'A C2b' H2b'B . . . 112(4) ?
C1 C2c N3c . . . 113.4(3) ?
C1 C2c H2cA . . . 109(2) ?
C1 C2c H2cB . . . 110(3) ?
N3c C2c H2cA . . . 106(3) ?
N3c C2c H2cB . . . 108(3) ?
H2cA C2c H2cB . . . 111(3) ?
Co N3c C2c . . . 117.7(2) ?
Co N3c C4c . . . 106.2(2) ?
Co N3c H3c . . . 103(3) ?
C2c N3c C4c . . . 112.6(3) ?
C2c N3c H3c . . . 105(4) ?
C4c N3c H3c . . . 112(3) ?
N3c C4c C4c' . . . 106.4(4) ?
N3c C4c H4cA . . . 109(3) ?
N3c C4c H4cB . . . 107(3) ?
C4c' C4c H4cA . . . 108(4) ?
C4c' C4c H4cB . . . 110(3) ?
H4cA C4c H4cB . . . 116(4) ?
C4c C4c' N3c' . . . 107.7(4) ?
C4c C4c' H4c'A . . . 114(3) ?
C4c C4c' H4c'B . . . 108(3) ?
N3c' C4c' H4c'A . . . 105(3) ?
N3c' C4c' H4c'B . . . 111(2) ?
H4c'A C4c' H4c'B . . . 112(5) ?
Co N3c' C4c' . . . 108.3(3) ?
Co N3c' C2c' . . . 119.1(2) ?
Co N3c' H3c' . . . 107(3) ?
C4c' N3c' C2c' . . . 111.4(4) ?
C4c' N3c' H3c' . . . 106(2) ?
C2c' N3c' H3c' . . . 104(3) ?
N3c' C2c' C1' . . . 113.7(4) ?
N3c' C2c' H2c'A . . . 109(4) ?
N3c' C2c' H2c'B . . . 107(3) ?
C1' C2c' H2c'A . . . 116(3) ?
C1' C2c' H2c'B . . . 110(2) ?
H2c'A C2c' H2c'B . . . 100(4) ?
C2a' C1' C2b' . . . 110.8(4) ?
C2a' C1' C2c' . . . 112.8(3) ?
C2a' C1' N0' . . . 103.3(3) ?
C2b' C1' C2c' . . . 110.5(3) ?
C2b' C1' N0' . . . 110.3(3) ?
C2c' C1' N0' . . . 108.9(3) ?
C1' N0' C01' . . . 116.8(3) ?
C1' N0' H0' . . . 108(3) ?
C1' N0' Zn . . '1 455' 122.2(2) ?
C01' N0' H0' . . . 108(3) ?
C01' N0' Zn . . '1 455' 105.5(2) ?
H0' N0' Zn . . '1 455' 93(2) ?
N0' C01' C02' . . . 111.2(3) ?
N0' C01' H01'A . . . 114(3) ?
N0' C01' H01'B . . . 107(3) ?
C02' C01' H01'A . . . 109(3) ?
C02' C01' H01'B . . . 107(3) ?
H01'A C01' H01'B . . . 109(3) ?
C01' C02' O1' . . . 119.0(4) ?
C01' C02' O2' . . . 117.8(4) ?
O1' C02' O2' . . . 123.3(5) ?
C02' O1' Zn . . '1 455' 118.1(3) ?
H01a O01 H01b . . . 103.0 ?
H02a O02 H02b . . . 88.8 ?
H03a O03 H03b . . . 95.7 ?
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
Zn N0 . . 2.225(3) ?
Zn O1 . . 1.982(3) ?
Zn Cl1 . . 2.3018(11) ?
Zn N0' . '1 655' 2.239(3) ?
Zn O1' . '1 655' 2.002(3) ?
Co N3a . . 2.000(3) ?
Co N3a' . . 1.966(2) ?
Co N3b . . 1.973(3) ?
Co N3b' . . 1.985(3) ?
Co N3c . . 1.981(3) ?
Co N3c' . . 1.973(4) ?
N0 C01 . . 1.473(5) ?
N0 C1 . . 1.496(5) ?
N0 H0 . . .89(4) ?
C01 C02 . . 1.519(6) ?
C01 H01A . . .95(4) ?
C01 H01B . . .94(4) ?
C02 O1 . . 1.279(5) ?
C02 O2 . . 1.237(5) ?
C1 C2a . . 1.526(5) ?
C1 C2b . . 1.531(5) ?
C1 C2c . . 1.529(5) ?
C2a N3a . . 1.503(5) ?
C2a H2aA . . .98(3) ?
C2a H2aB . . .92(5) ?
N3a C4a . . 1.494(4) ?
N3a H3a . . .90(4) ?
C4a C4a' . . 1.494(6) ?
C4a H4aA . . .96(4) ?
C4a H4aB . . .99(4) ?
C4a' N3a' . . 1.497(5) ?
C4a' H4a'A . . 1.01(5) ?
C4a' H4a'B . . .93(3) ?
N3a' C2a' . . 1.490(6) ?
N3a' H3a' . . .89(4) ?
C2a' C1' . . 1.514(5) ?
C2a' H2a'A . . .83(4) ?
C2a' H2a'B . . 1.00(4) ?
C2b N3b . . 1.484(5) ?
C2b H2bA . . 1.00(4) ?
C2b H2bB . . .95(4) ?
N3b C4b . . 1.503(5) ?
N3b H3b . . .89(3) ?
C4b C4b' . . 1.503(7) ?
C4b H4bA . . .95(5) ?
C4b H4bB . . .95(3) ?
C4b' N3b' . . 1.486(5) ?
C4b' H4b'A . . .94(3) ?
C4b' H4b'B . . .94(4) ?
N3b' C2b' . . 1.500(6) ?
N3b' H3b' . . .91(4) ?
C2b' C1' . . 1.533(5) ?
C2b' H2b'A . . .93(4) ?
C2b' H2b'B . . 1.02(5) ?
C2c N3c . . 1.504(6) ?
C2c H2cA . . .99(4) ?
C2c H2cB . . .99(4) ?
N3c C4c . . 1.502(6) ?
N3c H3c . . .95(5) ?
C4c C4c' . . 1.512(8) ?
C4c H4cA . . .96(4) ?
C4c H4cB . . .95(5) ?
C4c' N3c' . . 1.493(5) ?
C4c' H4c'A . . 1.00(5) ?
C4c' H4c'B . . .91(5) ?
N3c' C2c' . . 1.485(6) ?
N3c' H3c' . . .84(4) ?
C2c' C1' . . 1.522(5) ?
C2c' H2c'A . . .91(6) ?
C2c' H2c'B . . .98(4) ?
C1' N0' . . 1.495(5) ?
N0' C01' . . 1.472(6) ?
N0' H0' . . .89(4) ?
C01' C02' . . 1.511(7) ?
C01' H01'A . . .94(4) ?
C01' H01'B . . .95(4) ?
C02' O1' . . 1.266(4) ?
C02' O2' . . 1.240(7) ?
O01 H01a . . .870 ?
O01 H01b . . 1.020 ?
O02 H02a . . .935 ?
O02 H02b . . .858 ?
O03 H03a . . .936 ?
O03 H03b . . 1.082 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_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
? ? ? ? ? ? ? ? ? ?
