#------------------------------------------------------------------------------
#$Date: 2018-09-10 01:40:46 +0300 (Mon, 10 Sep 2018) $
#$Revision: 210701 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/48/7104878.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_7104878
loop_
_publ_author_name
'Rahman, A. F. M. Mokhlesur'
'Jackson, W. Gregory'
'Willis, Anthony C.'
'Rae, A. David'
_publ_section_title
;
 Synthesis and crystal and molecular structure of a hydrido tetraamine
 cobalt(III) complex
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   21
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2748
_journal_page_last               2749
_journal_paper_doi               10.1039/b309503g
_journal_year                    2003
_chemical_absolute_configuration ad
_chemical_formula_moiety
;
C12 H35 Co N4 O 2+, N O3 -, Cl O4 -, C2 H6 O
;
_chemical_formula_sum            'C14 H41 Cl Co N5 O9'
_chemical_formula_weight         517.89
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_audit_creation_date             1998-11-16
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
1998 - adr does refinement
2003 - wgj write paper
2003-05-14  - acw compiles cif
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.039(5)
_cell_length_b                   13.297(5)
_cell_length_c                   16.607(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.3
_cell_measurement_theta_min      9.5
_cell_volume                     2437.7(16)
_computing_cell_refinement       xtal_LATCON
_computing_data_collection       'Philips PW1100/20 software 1976'
_computing_data_reduction        'pwredu, xtal_ADDREF_SORTRF'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  RAELS96
_computing_structure_solution    '  PATTY in DIRDIF '
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Philips PW1100/20 diffractometer'
_diffrn_measurement_method       theta/2theta
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2915
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  .838
_exptl_absorpt_correction_T_min  .772
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
ABSORB in xtal
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1104.00
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.1
_refine_diff_density_min         -0.9
_refine_ls_abs_structure_details
;
Description of determination of absolute structure in
refine_special_details.  Flack parameter was also obtained.
;
_refine_ls_abs_structure_Flack   0.01(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.34
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         1328
_refine_ls_R_factor_gt           0.064
_refine_ls_shift/su_max          0.9
_refine_ls_shift/su_mean         0.2
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.0016 (Fo)²] '
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.080
_reflns_number_gt                1587
_reflns_number_total             2915
_reflns_threshold_expression     I>3.00σ(I)
_cod_data_source_file            b309503g.txt
_cod_data_source_block           rah1
_cod_original_sg_symbol_H-M      'P c a 21   '
_cod_original_formula_sum        'C14 H41 Cl Co N5 O9 '
_cod_database_code               7104878
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,y,1/2+z
3 1/2+x,-y,z
4 -x,-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_refinement_flags
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Co1 0.4832(1) 0.2564(1) 0.5003(3) 1.0 0.036(1) . Uani d ?
N1 0.5091(10) 0.3934(5) 0.4622(5) 1.0 0.052(2) . Uani d ?
N2 0.4704(9) 0.2204(7) 0.3869(4) 1.0 0.045(2) . Uani d ?
C1 0.5428(10) 0.3921(9) 0.3741(6) 1.0 0.056(2) . Uani d ?
C2 0.4649(10) 0.3120(8) 0.3350(7) 1.0 0.061(2) . Uani d ?
C3 0.5225(15) 0.4979(11) 0.3377(9) 1.0 0.076(3) . Uani d ?
C4 0.6785(11) 0.3668(14) 0.3636(10) 1.0 0.076(3) . Uani d ?
C5 0.3298(11) 0.3508(11) 0.3253(9) 1.0 0.061(3) . Uani d ?
C6 0.5063(15) 0.2753(13) 0.2514(7) 1.0 0.068(3) . Uani d ?
N1a 0.4654(10) 0.1206(6) 0.5425(6) 1.0 0.052(2) . Uani d ?
N2a 0.5058(10) 0.2873(7) 0.6140(4) 1.0 0.045(2) . Uani d ?
C1a 0.4554(11) 0.1145(10) 0.6329(6) 1.0 0.056(2) . Uani d ?
C2a 0.5350(10) 0.1976(9) 0.6650(7) 1.0 0.061(2) . Uani d ?
C3a 0.4940(17) 0.0077(11) 0.6591(9) 1.0 0.076(3) . Uani d ?
C4a 0.3219(12) 0.1353(14) 0.6551(11) 1.0 0.076(3) . Uani d ?
C5a 0.6712(11) 0.1681(12) 0.6466(10) 1.0 0.061(3) . Uani d ?
C6a 0.5160(15) 0.2162(14) 0.7557(7) 1.0 0.068(3) . Uani d ?
O99 0.2972(6) 0.2872(5) 0.5113(4) 1.0 0.065(3) . Uani d ?
Cl1 0.7154(5) 0.0154(4) 0.3953(4) 0.663(8) 0.060(5) . Uani d ?
O11 0.7865(11) -0.0565(9) 0.3566(8) 0.663(8) 0.099(8) . Uani d ?
O12 0.7466(14) 0.0194(11) 0.4765(6) 0.663(8) 0.152(11) . Uani d ?
O13 0.7349(13) 0.1091(7) 0.3601(8) 0.663(8) 0.109(8) . Uani d ?
O14 0.5936(9) -0.0105(10) 0.3879(9) 0.663(8) 0.131(5) . Uani d ?
Cl1' 0.7461(10) 0.0033(8) 0.3870(7) 0.337(8) 0.061(6) . Uani d ?
O11' 0.7030(29) 0.0158(21) 0.4652(10) 0.337(8) 0.127(8) . Uani d ?
O12' 0.7180(25) -0.0932(11) 0.3600(16) 0.337(8) 0.106(7) . Uani d ?
O13' 0.6922(25) 0.0740(16) 0.3365(15) 0.337(8) 0.096(8) . Uani d ?
O14' 0.8713(12) 0.0164(21) 0.3861(20) 0.337(8) 0.168(10) . Uani d ?
N3 0.2535(7) 0.5054(5) 0.6155(5) 1.0 0.056(9) . Uani d ?
O31 0.2095(13) 0.5743(9) 0.6561(8) 1.0 0.135(13) . Uani d ?
O32 0.2252(12) 0.4960(8) 0.5439(7) 1.0 0.110(12) . Uani d ?
O33 0.3259(16) 0.4460(12) 0.6466(8) 1.0 0.212(8) . Uani d ?
O4 0.0869(18) 0.1775(18) 0.4959(19) 0.42(2) 0.089(11) . Uani d ?
C41 -0.0162(18) 0.2265(19) 0.5287(15) 0.42(2) 0.113(14) . Uani d ?
C42 -0.0702(51) 0.2982(48) 0.4654(26) 0.42(2) 0.178(20) . Uani d ?
O4' 0.0923(14) 0.2180(15) 0.4428(11) 0.58(2) 0.095(12) . Uani d ?
C41' -0.0229(14) 0.2175(15) 0.4809(12) 0.58(2) 0.110(14) . Uani d ?
C42' -0.0365(30) 0.3130(22) 0.5326(22) 0.58(2) 0.182(19) . Uani d ?
H1Co 0.6106(2) 0.2352(4) 0.4928(4) 1.0 0.065(3) . Uani d ?
H1N1 0.5761 0.4251 0.4938 1.0 0.052 . Uani c ?
H2N1 0.4331 0.4333 0.4695 1.0 0.052 . Uani c ?
H1N2 0.3952 0.1798 0.3786 1.0 0.045 . Uani c ?
H2N2 0.5427 0.1795 0.3713 1.0 0.045 . Uani c ?
H1N1a 0.5376 0.0805 0.5254 1.0 0.052 . Uani c ?
H2N1a 0.3905 0.0905 0.5186 1.0 0.052 . Uani c ?
H1N2a 0.4294 0.3183 0.6349 1.0 0.045 . Uani c ?
H2N2a 0.5737 0.3366 0.6190 1.0 0.045 . Uani c ?
H1C3 0.5760 0.5475 0.3656 1.0 0.076 . Uani c ?
H2C3 0.5425 0.4966 0.2790 1.0 0.076 . Uani c ?
H3C3 0.4359 0.5179 0.3449 1.0 0.076 . Uani c ?
H1C4 0.7287 0.4203 0.3897 1.0 0.076 . Uani c ?
H2C4 0.6963 0.3005 0.3895 1.0 0.076 . Uani c ?
H3C4 0.6985 0.3633 0.3050 1.0 0.076 . Uani c ?
H1C5 0.2796 0.2971 0.2995 1.0 0.061 . Uani c ?
H2C5 0.2957 0.3672 0.3795 1.0 0.061 . Uani c ?
H3C5 0.3289 0.4124 0.2908 1.0 0.061 . Uani c ?
H1C6 0.4488 0.2229 0.2313 1.0 0.068 . Uani c ?
H2C6 0.5075 0.3333 0.2131 1.0 0.068 . Uani c ?
H3C6 0.5894 0.2459 0.2556 1.0 0.068 . Uani c ?
H1C3a 0.4371 -0.0428 0.6355 1.0 0.076 . Uani c ?
H2C3a 0.5781 -0.0061 0.6396 1.0 0.076 . Uani c ?
H3C3a 0.4919 0.0029 0.7192 1.0 0.076 . Uani c ?
H1C4a 0.2697 0.0799 0.6337 1.0 0.076 . Uani c ?
H2C4a 0.3135 0.1386 0.7150 1.0 0.076 . Uani c ?
H3C4a 0.2960 0.2007 0.6310 1.0 0.076 . Uani c ?
H1C5a 0.7263 0.2219 0.6672 1.0 0.061 . Uani c ?
H2C5a 0.6909 0.1030 0.6737 1.0 0.061 . Uani c ?
H3C5a 0.6825 0.1607 0.5871 1.0 0.061 . Uani c ?
H1C6a 0.5706 0.2718 0.7740 1.0 0.068 . Uani c ?
H2C6a 0.4298 0.2355 0.7657 1.0 0.068 . Uani c ?
H3C6a 0.5355 0.1535 0.7863 1.0 0.068 . Uani c ?
H1O4 0.0756 0.1682 0.4367 0.42 0.084 . Uani c ?
H1C41 0.0082 0.2658 0.5774 0.42 0.140 . Uani c ?
H2C41 -0.0782 0.1751 0.5442 0.42 0.112 . Uani c ?
H1C42 -0.1429 0.3327 0.4884 0.42 0.254 . Uani c ?
H2C42 -0.0083 0.3496 0.4499 0.42 0.200 . Uani c ?
H3C42 -0.0947 0.2589 0.4166 0.42 0.167 . Uani c ?
H1O4' 0.0723 0.1482 0.4245 0.58 0.084 . Uani c ?
H1C41' -0.0300 0.1567 0.5160 0.58 0.095 . Uani c ?
H2C41' -0.0879 0.2161 0.4390 0.58 0.141 . Uani c ?
H1C42' -0.1176 0.3127 0.5595 0.58 0.218 . Uani c ?
H2C42' 0.0285 0.3144 0.5745 0.58 0.181 . Uani c ?
H3C42' -0.0294 0.3738 0.4975 0.58 0.242 . Uani c ?
H1O99 0.2747 0.3587 0.5225 1.0 0.065 . Uani c ?
H2O99 0.2220 0.2459 0.5055 1.0 0.065 . Uani c ?
loop_
_atom_type_symbol
_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 56 0.002 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 164 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Cl 0 4 0.132 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Co 0 4 0.299 0.973
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N 0 20 0.004 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O 0 36 0.008 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N2 85.8(3) . . . yes
N1 Co1 N1a 176.7(4) . . . yes
N1 Co1 N2a 95.7(3) . . . yes
N1 Co1 O99 89.4(4) . . . yes
N1 Co1 H1Co 90.6(4) . . . yes
N2 Co1 N1a 96.4(3) . . . yes
N2 Co1 N2a 176.2(4) . . . yes
N2 Co1 O99 93.5(3) . . . yes
N2 Co1 H1Co 86.5(3) . . . yes
N1a Co1 N2a 82.0(3) . . . yes
N1a Co1 O99 92.9(3) . . . yes
N1a Co1 H1Co 87.1(3) . . . yes
N2a Co1 O99 90.0(3) . . . yes
N2a Co1 H1Co 90.0(3) . . . yes
O99 Co1 H1Co 180.0(7) . . . yes
Co1 N1 C1 109.9(6) . . . yes
Co1 N2 C2 111.1(5) . . . yes
N1 C1 C2 106.5(9) . . . yes
N1 C1 C3 109.4(8) . . . yes
N1 C1 C4 110.5(11) . . . yes
C2 C1 C3 112.9(10) . . . yes
C2 C1 C4 110.5(11) . . . yes
C3 C1 C4 107.1(12) . . . yes
N2 C2 C1 107.6(8) . . . yes
N2 C2 C5 111.2(9) . . . yes
N2 C2 C6 104.4(9) . . . yes
C1 C2 C5 110.4(10) . . . yes
C1 C2 C6 116.1(10) . . . yes
C5 C2 C6 106.9(11) . . . yes
Co1 N1a C1a 114.5(6) . . . yes
Co1 N2a C2a 114.1(6) . . . yes
N1a C1a C2a 105.6(9) . . . yes
N1a C1a C3a 108.0(8) . . . yes
N1a C1a C4a 107.3(11) . . . yes
C2a C1a C3a 114.4(10) . . . yes
C2a C1a C4a 109.9(11) . . . yes
C3a C1a C4a 111.1(12) . . . yes
N2a C2a C1a 105.0(8) . . . yes
N2a C2a C5a 107.0(10) . . . yes
N2a C2a C6a 113.3(9) . . . yes
C1a C2a C5a 107.6(10) . . . yes
C1a C2a C6a 112.6(11) . . . yes
C5a C2a C6a 111.0(11) . . . yes
Co1 O99 O32 117.7(4) . . . yes
Co1 O99 O4 135.4(5) . . . yes
Co1 O99 O4' 135.8(5) . . . yes
O32 O99 O4 106.8(6) . . . yes
O32 O99 O4' 100.0(5) . . . yes
O33 O99 O4 120.9(7) . . . yes
O33 O99 O4' 128.7(5) . . . yes
O4 C41 C42 109.5 . . . no
O4' C41' C42' 109.5 . . . no
O11 Cl1 O12 109.5 . . . no
O11' Cl1' O12' 109.5 . . . no
Co1 N1 H1N1 109.4 . . . no
Co1 N1 H2N1 109.4 . . . no
C1 N1 H1N1 109.4 . . . no
C1 N1 H2N1 109.4 . . . no
H1N1 N1 H2N1 109.5 . . . no
Co1 N2 H1N2 109.1 . . . no
Co1 N2 H2N2 109.1 . . . no
C2 N2 H1N2 109.1 . . . no
C2 N2 H2N2 109.1 . . . no
H1N2 N2 H2N2 109.5 . . . no
Co1 N1a H1N1a 108.2 . . . no
Co1 N1a H2N1a 108.2 . . . no
C1a N1a H1N1a 108.2 . . . no
C1a N1a H2N1a 108.2 . . . no
Co1 N2a H1N2a 108.3 . . . no
Co1 N2a H2N2a 108.3 . . . no
C2a N2a H1N2a 108.3 . . . no
C2a N2a H2N2a 108.3 . . . no
H1N2a N2a H2N2a 109.5 . . . no
C1 C3 H1C3 109.5 . . . no
C1 C3 H2C3 109.5 . . . no
C1 C3 H3C3 109.5 . . . no
H1C3 C3 H2C3 109.5 . . . no
H1C3 C3 H3C3 109.5 . . . no
H2C3 C3 H3C3 109.5 . . . no
C1 C4 H1C4 109.5 . . . no
C1 C4 H2C4 109.5 . . . no
C1 C4 H3C4 109.5 . . . no
H1C4 C4 H2C4 109.5 . . . no
H1C4 C4 H3C4 109.5 . . . no
H2C4 C4 H3C4 109.5 . . . no
C2 C5 H1C5 109.5 . . . no
C2 C5 H2C5 109.5 . . . no
C2 C5 H3C5 109.5 . . . no
H1C5 C5 H2C5 109.5 . . . no
H1C5 C5 H3C5 109.5 . . . no
H2C5 C5 H3C5 109.5 . . . no
C2 C6 H1C6 109.5 . . . no
C2 C6 H2C6 109.5 . . . no
C2 C6 H3C6 109.5 . . . no
H1C6 C6 H2C6 109.5 . . . no
H1C6 C6 H3C6 109.5 . . . no
H2C6 C6 H3C6 109.5 . . . no
C1a C3a H1C3a 109.5 . . . no
C1a C3a H2C3a 109.5 . . . no
C1a C3a H3C3a 109.5 . . . no
H1C3a C3a H2C3a 109.5 . . . no
H1C3a C3a H3C3a 109.5 . . . no
H2C3a C3a H3C3a 109.5 . . . no
C1a C4a H1C4a 109.5 . . . no
C1a C4a H2C4a 109.5 . . . no
C1a C4a H3C4a 109.5 . . . no
H1C4a C4a H2C4a 109.5 . . . no
H1C4a C4a H3C4a 109.5 . . . no
H2C4a C4a H3C4a 109.5 . . . no
C2a C5a H1C5a 109.5 . . . no
C2a C5a H2C5a 109.5 . . . no
C2a C5a H3C5a 109.5 . . . no
H1C5a C5a H2C5a 109.5 . . . no
H1C5a C5a H3C5a 109.5 . . . no
H2C5a C5a H3C5a 109.5 . . . no
C2a C6a H1C6a 109.5 . . . no
C2a C6a H2C6a 109.5 . . . no
C2a C6a H3C6a 109.5 . . . no
H1C6a C6a H2C6a 109.5 . . . no
H1C6a C6a H3C6a 109.5 . . . no
H2C6a C6a H3C6a 109.5 . . . no
Co1 O99 H1O99 116.4 . . . no
Co1 O99 H2O99 134.1 . . . no
O4 C41 H1C41 109.5 . . . no
O4 C41 H2C41 109.5 . . . no
C42 C41 H1C41 109.5 . . . no
C42 C41 H2C41 109.5 . . . no
H1C41 C41 H2C41 109.5 . . . no
C41 C42 H1C42 109.5 . . . no
C41 C42 H2C42 109.5 . . . no
C41 C42 H3C42 109.5 . . . no
H1C42 C42 H2C42 109.5 . . . no
H1C42 C42 H3C42 109.5 . . . no
O4' C41' H1C41' 109.5 . . . no
O4' C41' H2C41' 109.5 . . . no
C42' C41' H1C41' 109.5 . . . no
C42' C41' H2C41' 109.5 . . . no
H1C41' C41' H2C41' 109.5 . . . no
H2C42 C42 H3C42 109.5 . . . no
C41' C42' H1C42' 109.5 . . . no
C41' C42' H2C42' 109.5 . . . no
C41' C42' H3C42' 109.5 . . . no
H1C42' C42' H2C42' 109.5 . . . no
H1C42' C42' H3C42' 109.5 . . . no
H2C42' C42' H3C42' 109.5 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.951(7) . . yes
Co1 N2 1.949(5) . . yes
Co1 N1a 1.946(9) . . yes
Co1 N2a 1.948(5) . . yes
Co1 O99 2.101(7) . . yes
Co1 H1Co 1.440(0) . . yes
N1 C1 1.510(9) . . yes
N2 C2 1.494(11) . . yes
C1 C2 1.515(12) . . yes
C1 C3 1.547(17) . . yes
C1 C4 1.545(12) . . yes
C2 C5 1.586(13) . . yes
C2 C6 1.541(11) . . yes
N1a C1a 1.509(10) . . yes
N2a C2a 1.497(11) . . yes
C1a C2a 1.509(13) . . yes
C1a C3a 1.544(17) . . yes
C1a C4a 1.545(12) . . yes
C2a C5a 1.585(11) . . yes
C2a C6a 1.540(11) . . yes
Cl1 O11 1.393(7) . . yes
Cl1 O12 1.393(7) . . yes
Cl1 O13 1.393(7) . . yes
Cl1 O14 1.393(7) . . yes
Cl1' O11' 1.393(7) . . yes
Cl1' O12' 1.393(7) . . yes
Cl1' O13' 1.393(7) . . yes
Cl1' O14' 1.393(7) . . yes
N3 O31 1.236(7) . . yes
N3 O32 1.236(7) . . yes
N3 O33 1.236(7) . . yes
O4 C41 1.420(0) . . yes
C41 C42 1.540(0) . . yes
O4' C41' 1.420(0) . . yes
C41' C42' 1.540(0) . . yes
N1 H1N1 1.000 . . no
N1 H2N1 1.000 . . no
N2 H1N2 1.000 . . no
N2 H2N2 1.000 . . no
N1a H1N1a 1.000 . . no
N1a H2N1a 1.000 . . no
N2a H1N2a 1.000 . . no
N2a H2N2a 1.000 . . no
C3 H1C3 1.000 . . no
C3 H2C3 1.000 . . no
C3 H3C3 1.000 . . no
C4 H1C4 1.000 . . no
C4 H2C4 1.000 . . no
C4 H3C4 1.000 . . no
C5 H1C5 1.000 . . no
C5 H2C5 1.000 . . no
C5 H3C5 1.000 . . no
C6 H1C6 1.000 . . no
C6 H2C6 1.000 . . no
C6 H3C6 1.000 . . no
C3a H1C3a 1.000 . . no
C3a H2C3a 1.000 . . no
C3a H3C3a 1.000 . . no
C4a H1C4a 1.000 . . no
C4a H2C4a 1.000 . . no
C4a H3C4a 1.000 . . no
C5a H1C5a 1.000 . . no
C5a H2C5a 1.000 . . no
C5a H3C5a 1.000 . . no
C6a H1C6a 1.000 . . no
C6a H2C6a 1.000 . . no
C6a H3C6a 1.000 . . no
O4 H1O4 1.000 . . no
C41 H1C41 1.000 . . no
C41 H2C41 1.000 . . no
C42 H1C42 1.000 . . no
C42 H2C42 1.000 . . no
C42 H3C42 1.000 . . no
O4' H1O4' 1.000 . . no
C41' H1C41' 1.000 . . no
C41' H2C41' 1.000 . . no
C42' H1C42' 1.000 . . no
C42' H2C42' 1.000 . . no
C42' H3C42' 1.000 . . no
O99 H1O99 1.000 . . no
O99 H2O99 1.000 . . no
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C1 N1 Co1 39.4(11) . . . . no
C3 C1 N1 Co1 161.7(9) . . . . no
C4 C1 N1 Co1 -80.6(11) . . . . no
C1 C2 N2 Co1 34.0(10) . . . . no
C5 C2 N2 Co1 -87.1(10) . . . . no
C6 C2 N2 Co1 158.0(8) . . . . no
N2 C2 C1 N1 -46.8(11) . . . . no
C5 C2 C1 N1 74.8(11) . . . . no
C6 C2 C1 N1 -163.4(11) . . . . no
N2 C2 C1 C3 -166.9(9) . . . . no
C5 C2 C1 C3 -45.3(13) . . . . no
C6 C2 C1 C3 76.5(13) . . . . no
N2 C2 C1 C4 73.2(11) . . . . no
C5 C2 C1 C4 -165.2(11) . . . . no
C6 C2 C1 C4 -43.4(14) . . . . no
C2a C1a N1a Co1 -34.3(11) . . . . no
C3a C1a N1a Co1 -157.2(10) . . . . no
C4a C1a N1a Co1 82.9(11) . . . . no
C1a C2a N2a Co1 -39.9(11) . . . . no
C5a C2a N2a Co1 74.2(11) . . . . no
C6a C2a N2a Co1 -163.1(9) . . . . no
N2a C2a C1a N1a 44.8(11) . . . . no
C5a C2a C1a N1a -68.9(12) . . . . no
C6a C2a C1a N1a 168.5(11) . . . . no
N2a C2a C1a C3a 163.5(9) . . . . no
C5a C2a C1a C3a 49.8(13) . . . . no
C6a C2a C1a C3a -72.8(12) . . . . no
N2a C2a C1a C4a -70.7(12) . . . . no
C5a C2a C1a C4a 175.6(11) . . . . no
C6a C2a C1a C4a 53.1(14) . . . . no
