#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/20/7012036.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_7012036
loop_
_publ_author_name
'Coxall, Robert A.'
'Lindoy, Leonard F.'
'Miller, Hamish A.'
'Parkin, Andrew'
'Parsons, Simon'
'Tasker, Peter A.'
'White, David J.'
_publ_section_title
;
 Solvent extraction of metal sulfates by zwitterionic forms of ditopic
 ligands
;
_journal_issue                   1
_journal_name_full               'Dalton Transactions'
_journal_page_first              55
_journal_paper_doi               10.1039/b207015b
_journal_year                    2003
_chemical_formula_moiety         'C34 H50N4 O4'
_chemical_formula_sum            'C34 H50 N4 O4'
_chemical_formula_weight         578.78
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 108.156(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.080(7)
_cell_length_b                   10.430(2)
_cell_length_c                   20.871(5)
_cell_measurement_reflns_used    2774
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      2.5
_cell_volume                     6636(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker AXS SMART APEX diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0776
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18290
_diffrn_reflns_theta_full        26.55
_diffrn_reflns_theta_max         26.55
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   'Multiscan (Sadabs)'
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    'riding and rotating'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         6799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.1316
_refine_ls_R_factor_gt           0.0853
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1349P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2009
_refine_ls_wR_factor_ref         0.2176
_reflns_number_gt                3546
_reflns_number_total             6799
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207015b.txt
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geometric' was changed to
'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7012036
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
C1A C 0.06919(9) 0.3192(3) -0.09466(13) 0.0294(6) Uani 1 1 d . . .
O1A O 0.03038(6) 0.2664(2) -0.09529(10) 0.0368(5) Uani 1 1 d . . .
H1A H 0.0236 0.2076 -0.1242 0.055 Uiso 1 1 calc R . .
C2A C 0.09161(9) 0.2748(3) -0.13848(13) 0.0305(7) Uani 1 1 d . . .
C21A C 0.07412(10) 0.1705(3) -0.18512(13) 0.0328(7) Uani 1 1 d . . .
H21A H 0.0899 0.1434 -0.2144 0.039 Uiso 1 1 calc R . .
N2A N 0.03829(8) 0.1139(2) -0.18830(11) 0.0325(6) Uani 1 1 d . . .
C22A C 0.02450(9) 0.0049(3) -0.23332(14) 0.0361(7) Uani 1 1 d . . .
H22A H 0.0333 -0.0755 -0.2074 0.043 Uiso 1 1 calc R . .
H22B H 0.0394 0.0081 -0.2683 0.043 Uiso 1 1 calc R . .
C3A C 0.13106(9) 0.3332(3) -0.13647(14) 0.0341(7) Uani 1 1 d . . .
H3A H 0.1459 0.3044 -0.1667 0.041 Uiso 1 1 calc R . .
C4A C 0.14938(9) 0.4314(3) -0.09224(13) 0.0323(7) Uani 1 1 d . . .
C41A C 0.19435(9) 0.4884(3) -0.08757(15) 0.0378(7) Uani 1 1 d . . .
C42A C 0.22918(12) 0.3886(4) -0.0541(2) 0.0749(12) Uani 1 1 d . . .
H42A H 0.2245 0.3113 -0.0822 0.112 Uiso 1 1 calc R . .
H42B H 0.2270 0.3668 -0.0096 0.112 Uiso 1 1 calc R . .
H42C H 0.2584 0.4236 -0.0492 0.112 Uiso 1 1 calc R . .
C43A C 0.20470(13) 0.6128(4) -0.0474(2) 0.0677(11) Uani 1 1 d . . .
H43A H 0.2343 0.6414 -0.0445 0.101 Uiso 1 1 calc R . .
H43B H 0.2030 0.5983 -0.0018 0.101 Uiso 1 1 calc R . .
H43C H 0.1834 0.6788 -0.0699 0.101 Uiso 1 1 calc R . .
C44A C 0.19720(11) 0.5156(4) -0.15756(18) 0.0567(10) Uani 1 1 d . . .
H44A H 0.1737 0.5747 -0.1812 0.085 Uiso 1 1 calc R . .
H44B H 0.1941 0.4352 -0.1829 0.085 Uiso 1 1 calc R . .
H44C H 0.2257 0.5543 -0.1538 0.085 Uiso 1 1 calc R . .
C5A C 0.12592(9) 0.4714(3) -0.04929(13) 0.0339(7) Uani 1 1 d . . .
H5A H 0.1376 0.5391 -0.0185 0.041 Uiso 1 1 calc R . .
C6A C 0.08659(9) 0.4169(3) -0.04968(13) 0.0316(7) Uani 1 1 d . . .
C61A C 0.06161(9) 0.4625(3) -0.00308(14) 0.0371(7) Uani 1 1 d . . .
H61A H 0.0362 0.5144 -0.0294 0.044 Uiso 1 1 calc R . .
H61B H 0.0501 0.3870 0.0147 0.044 Uiso 1 1 calc R . .
N62A N 0.08814(8) 0.5388(2) 0.05333(11) 0.0344(6) Uani 1 1 d . . .
C63A C 0.11968(10) 0.4622(3) 0.10322(15) 0.0464(8) Uani 1 1 d . . .
H63A H 0.1395 0.4184 0.0821 0.056 Uiso 1 1 calc R . .
H63B H 0.1042 0.3958 0.1210 0.056 Uiso 1 1 calc R . .
C64A C 0.14589(11) 0.5451(5) 0.15948(17) 0.0688(12) Uani 1 1 d . . .
H64A H 0.1669 0.4912 0.1936 0.083 Uiso 1 1 calc R . .
H64B H 0.1629 0.6072 0.1418 0.083 Uiso 1 1 calc R . .
O65A O 0.11900(8) 0.6134(3) 0.19087(11) 0.0676(8) Uani 1 1 d . . .
C66A C 0.08746(13) 0.6860(4) 0.14221(18) 0.0578(10) Uani 1 1 d . . .
H66A H 0.1026 0.7522 0.1235 0.069 Uiso 1 1 calc R . .
H66B H 0.0682 0.7304 0.1641 0.069 Uiso 1 1 calc R . .
C67A C 0.06003(10) 0.6046(3) 0.08608(15) 0.0409(8) Uani 1 1 d . . .
H67A H 0.0437 0.5409 0.1040 0.049 Uiso 1 1 calc R . .
H67B H 0.0385 0.6589 0.0528 0.049 Uiso 1 1 calc R . .
C1B C 0.06817(8) 0.1830(3) 0.16020(13) 0.0292(6) Uani 1 1 d . . .
O1B O 0.02972(6) 0.2374(2) 0.12286(9) 0.0352(5) Uani 1 1 d . . .
H1B H 0.0233 0.2979 0.1447 0.053 Uiso 1 1 calc R . .
C2B C 0.08983(8) 0.2255(3) 0.22599(13) 0.0279(6) Uani 1 1 d . . .
C21B C 0.07263(9) 0.3309(3) 0.25544(14) 0.0316(7) Uani 1 1 d . . .
H21B H 0.0881 0.3569 0.3002 0.038 Uiso 1 1 calc R . .
N2B N 0.03740(7) 0.3903(2) 0.22353(11) 0.0305(6) Uani 1 1 d . . .
C22B C 0.02446(9) 0.4998(3) 0.25601(14) 0.0331(7) Uani 1 1 d . . .
H22C H 0.0330 0.5800 0.2380 0.040 Uiso 1 1 calc R . .
H22D H 0.0400 0.4969 0.3051 0.040 Uiso 1 1 calc R . .
C3B C 0.12885(9) 0.1665(3) 0.26215(14) 0.0317(7) Uani 1 1 d . . .
H3B H 0.1433 0.1946 0.3069 0.038 Uiso 1 1 calc R . .
C4B C 0.14753(8) 0.0683(3) 0.23569(13) 0.0292(6) Uani 1 1 d . . .
C41B C 0.19275(9) 0.0134(3) 0.27439(15) 0.0357(7) Uani 1 1 d . . .
C42B C 0.20070(11) -0.1162(3) 0.24586(17) 0.0545(9) Uani 1 1 d . . .
H42D H 0.2289 -0.1513 0.2737 0.082 Uiso 1 1 calc R . .
H42E H 0.2013 -0.1048 0.1995 0.082 Uiso 1 1 calc R . .
H42F H 0.1771 -0.1756 0.2461 0.082 Uiso 1 1 calc R . .
C43B C 0.19753(11) -0.0029(4) 0.34888(16) 0.0523(9) Uani 1 1 d . . .
H43D H 0.2263 -0.0400 0.3723 0.078 Uiso 1 1 calc R . .
H43E H 0.1744 -0.0601 0.3537 0.078 Uiso 1 1 calc R . .
H43F H 0.1949 0.0808 0.3685 0.078 Uiso 1 1 calc R . .
C44B C 0.22641(11) 0.1095(4) 0.2662(2) 0.0640(11) Uani 1 1 d . . .
H44D H 0.2228 0.1909 0.2874 0.096 Uiso 1 1 calc R . .
H44E H 0.2221 0.1235 0.2181 0.096 Uiso 1 1 calc R . .
H44F H 0.2560 0.0761 0.2879 0.096 Uiso 1 1 calc R . .
C5B C 0.12471(9) 0.0299(3) 0.17018(13) 0.0315(7) Uani 1 1 d . . .
H5B H 0.1365 -0.0380 0.1509 0.038 Uiso 1 1 calc R . .
C6B C 0.08582(9) 0.0854(3) 0.13169(13) 0.0298(6) Uani 1 1 d . . .
C61B C 0.06173(9) 0.0420(3) 0.06079(14) 0.0367(7) Uani 1 1 d . . .
H61C H 0.0354 -0.0071 0.0613 0.044 Uiso 1 1 calc R . .
H61D H 0.0516 0.1186 0.0321 0.044 Uiso 1 1 calc R . .
N62B N 0.08825(7) -0.0373(2) 0.03095(11) 0.0323(6) Uani 1 1 d . . .
C63B C 0.12140(10) 0.0365(3) 0.01274(15) 0.0438(8) Uani 1 1 d . . .
H63C H 0.1410 0.0798 0.0532 0.053 Uiso 1 1 calc R . .
H63D H 0.1071 0.1030 -0.0208 0.053 Uiso 1 1 calc R . .
C64B C 0.14772(11) -0.0518(4) -0.01643(17) 0.0605(11) Uani 1 1 d . . .
H64C H 0.1702 -0.0015 -0.0289 0.073 Uiso 1 1 calc R . .
H64D H 0.1631 -0.1151 0.0182 0.073 Uiso 1 1 calc R . .
O65B O 0.12099(7) -0.1180(3) -0.07441(10) 0.0577(7) Uani 1 1 d . . .
C66B C 0.08769(11) -0.1878(3) -0.05749(16) 0.0488(9) Uani 1 1 d . . .
H66C H 0.1015 -0.2546 -0.0238 0.059 Uiso 1 1 calc R . .
H66D H 0.0686 -0.2311 -0.0983 0.059 Uiso 1 1 calc R . .
C67B C 0.06050(10) -0.1014(3) -0.02936(14) 0.0370(7) Uani 1 1 d . . .
H67C H 0.0457 -0.0366 -0.0635 0.044 Uiso 1 1 calc R . .
H67D H 0.0377 -0.1521 -0.0180 0.044 Uiso 1 1 calc R . .
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'
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
O1A C1A C6A 118.8(2) . . ?
O1A C1A C2A 120.9(2) . . ?
C6A C1A C2A 120.3(3) . . ?
C1A O1A H1A 109.5 . . ?
C3A C2A C1A 118.7(3) . . ?
C3A C2A C21A 120.4(3) . . ?
C1A C2A C21A 120.9(3) . . ?
N2A C21A C2A 122.4(3) . . ?
N2A C21A H21A 118.8 . . ?
C2A C21A H21A 118.8 . . ?
C21A N2A C22A 118.9(2) . . ?
N2A C22A C22A 111.2(2) . 2_554 ?
N2A C22A H22A 109.4 . . ?
C22A C22A H22A 109.4 2_554 . ?
N2A C22A H22B 109.4 . . ?
C22A C22A H22B 109.4 2_554 . ?
H22A C22A H22B 108.0 . . ?
C4A C3A C2A 122.5(3) . . ?
C4A C3A H3A 118.7 . . ?
C2A C3A H3A 118.7 . . ?
C3A C4A C5A 116.5(3) . . ?
C3A C4A C41A 121.7(3) . . ?
C5A C4A C41A 121.7(3) . . ?
C44A C41A C43A 107.6(3) . . ?
C44A C41A C42A 108.2(3) . . ?
C43A C41A C42A 109.0(3) . . ?
C44A C41A C4A 110.4(2) . . ?
C43A C41A C4A 113.8(3) . . ?
C42A C41A C4A 107.7(3) . . ?
C41A C42A H42A 109.5 . . ?
C41A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C41A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C41A C43A H43A 109.5 . . ?
C41A C43A H43B 109.5 . . ?
H43A C43A H43B 109.5 . . ?
C41A C43A H43C 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C41A C44A H44A 109.5 . . ?
C41A C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
C41A C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C6A C5A C4A 123.0(3) . . ?
C6A C5A H5A 118.5 . . ?
C4A C5A H5A 118.5 . . ?
C1A C6A C5A 118.9(3) . . ?
C1A C6A C61A 119.1(2) . . ?
C5A C6A C61A 122.1(3) . . ?
N62A C61A C6A 113.4(2) . . ?
N62A C61A H61A 108.9 . . ?
C6A C61A H61A 108.9 . . ?
N62A C61A H61B 108.9 . . ?
C6A C61A H61B 108.9 . . ?
H61A C61A H61B 107.7 . . ?
C63A N62A C61A 112.5(2) . . ?
C63A N62A C67A 108.6(2) . . ?
C61A N62A C67A 110.2(2) . . ?
N62A C63A C64A 110.1(3) . . ?
N62A C63A H63A 109.6 . . ?
C64A C63A H63A 109.6 . . ?
N62A C63A H63B 109.6 . . ?
C64A C63A H63B 109.6 . . ?
H63A C63A H63B 108.2 . . ?
O65A C64A C63A 112.2(3) . . ?
O65A C64A H64A 109.2 . . ?
C63A C64A H64A 109.2 . . ?
O65A C64A H64B 109.2 . . ?
C63A C64A H64B 109.2 . . ?
H64A C64A H64B 107.9 . . ?
C66A O65A C64A 109.8(3) . . ?
O65A C66A C67A 112.1(3) . . ?
O65A C66A H66A 109.2 . . ?
C67A C66A H66A 109.2 . . ?
O65A C66A H66B 109.2 . . ?
C67A C66A H66B 109.2 . . ?
H66A C66A H66B 107.9 . . ?
N62A C67A C66A 109.6(3) . . ?
N62A C67A H67A 109.7 . . ?
C66A C67A H67A 109.7 . . ?
N62A C67A H67B 109.7 . . ?
C66A C67A H67B 109.7 . . ?
H67A C67A H67B 108.2 . . ?
O1B C1B C6B 118.6(2) . . ?
O1B C1B C2B 120.9(2) . . ?
C6B C1B C2B 120.5(3) . . ?
C1B O1B H1B 109.5 . . ?
C3B C2B C1B 118.7(2) . . ?
C3B C2B C21B 120.2(2) . . ?
C1B C2B C21B 121.1(3) . . ?
N2B C21B C2B 122.5(2) . . ?
N2B C21B H21B 118.7 . . ?
C2B C21B H21B 118.7 . . ?
C21B N2B C22B 118.2(2) . . ?
N2B C22B C22B 110.8(2) . 2 ?
N2B C22B H22C 109.5 . . ?
C22B C22B H22C 109.5 2 . ?
N2B C22B H22D 109.5 . . ?
C22B C22B H22D 109.5 2 . ?
H22C C22B H22D 108.1 . . ?
C4B C3B C2B 122.7(3) . . ?
C4B C3B H3B 118.7 . . ?
C2B C3B H3B 118.7 . . ?
C3B C4B C5B 116.3(3) . . ?
C3B C4B C41B 121.4(2) . . ?
C5B C4B C41B 122.1(2) . . ?
C44B C41B C43B 109.8(3) . . ?
C44B C41B C42B 109.2(3) . . ?
C43B C41B C42B 108.8(3) . . ?
C44B C41B C4B 106.4(3) . . ?
C43B C41B C4B 110.9(2) . . ?
C42B C41B C4B 111.7(2) . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C41B C43B H43D 109.5 . . ?
C41B C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C41B C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C41B C44B H44D 109.5 . . ?
C41B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C41B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C6B C5B C4B 123.6(3) . . ?
C6B C5B H5B 118.2 . . ?
C4B C5B H5B 118.2 . . ?
C5B C6B C1B 118.2(2) . . ?
C5B C6B C61B 122.6(2) . . ?
C1B C6B C61B 119.2(2) . . ?
N62B C61B C6B 113.6(2) . . ?
N62B C61B H61C 108.9 . . ?
C6B C61B H61C 108.9 . . ?
N62B C61B H61D 108.9 . . ?
C6B C61B H61D 108.9 . . ?
H61C C61B H61D 107.7 . . ?
C63B N62B C67B 108.4(2) . . ?
C63B N62B C61B 112.5(2) . . ?
C67B N62B C61B 110.4(2) . . ?
N62B C63B C64B 109.3(3) . . ?
N62B C63B H63C 109.8 . . ?
C64B C63B H63C 109.8 . . ?
N62B C63B H63D 109.8 . . ?
C64B C63B H63D 109.8 . . ?
H63C C63B H63D 108.3 . . ?
O65B C64B C63B 112.1(3) . . ?
O65B C64B H64C 109.2 . . ?
C63B C64B H64C 109.2 . . ?
O65B C64B H64D 109.2 . . ?
C63B C64B H64D 109.2 . . ?
H64C C64B H64D 107.9 . . ?
C64B O65B C66B 109.7(2) . . ?
O65B C66B C67B 111.3(3) . . ?
O65B C66B H66C 109.4 . . ?
C67B C66B H66C 109.4 . . ?
O65B C66B H66D 109.4 . . ?
C67B C66B H66D 109.4 . . ?
H66C C66B H66D 108.0 . . ?
N62B C67B C66B 110.0(2) . . ?
N62B C67B H67C 109.7 . . ?
C66B C67B H67C 109.7 . . ?
N62B C67B H67D 109.7 . . ?
C66B C67B H67D 109.7 . . ?
H67C C67B H67D 108.2 . . ?
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
C1A O1A 1.358(3) . ?
C1A C6A 1.380(4) . ?
C1A C2A 1.407(4) . ?
O1A H1A 0.8400 . ?
C2A C3A 1.393(4) . ?
C2A C21A 1.451(4) . ?
C21A N2A 1.275(4) . ?
C21A H21A 0.9500 . ?
N2A C22A 1.453(3) . ?
C22A C22A 1.508(6) 2_554 ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C3A C4A 1.381(4) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.402(4) . ?
C4A C41A 1.535(4) . ?
C41A C44A 1.519(4) . ?
C41A C43A 1.525(5) . ?
C41A C42A 1.527(4) . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C5A C6A 1.382(4) . ?
C5A H5A 0.9500 . ?
C6A C61A 1.517(4) . ?
C61A N62A 1.455(3) . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
N62A C63A 1.446(4) . ?
N62A C67A 1.462(4) . ?
C63A C64A 1.489(5) . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
C64A O65A 1.426(5) . ?
C64A H64A 0.9900 . ?
C64A H64B 0.9900 . ?
O65A C66A 1.410(4) . ?
C66A C67A 1.491(4) . ?
C66A H66A 0.9900 . ?
C66A H66B 0.9900 . ?
C67A H67A 0.9900 . ?
C67A H67B 0.9900 . ?
C1B O1B 1.360(3) . ?
C1B C6B 1.387(4) . ?
C1B C2B 1.403(4) . ?
O1B H1B 0.8400 . ?
C2B C3B 1.388(4) . ?
C2B C21B 1.450(4) . ?
C21B N2B 1.279(3) . ?
C21B H21B 0.9500 . ?
N2B C22B 1.453(3) . ?
C22B C22B 1.510(5) 2 ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C3B C4B 1.385(4) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.393(4) . ?
C4B C41B 1.535(4) . ?
C41B C44B 1.522(4) . ?
C41B C43B 1.523(4) . ?
C41B C42B 1.530(4) . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C5B C6B 1.383(4) . ?
C5B H5B 0.9500 . ?
C6B C61B 1.509(4) . ?
C61B N62B 1.458(3) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
N62B C63B 1.456(4) . ?
N62B C67B 1.458(3) . ?
C63B C64B 1.501(4) . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C64B O65B 1.424(4) . ?
C64B H64C 0.9900 . ?
C64B H64D 0.9900 . ?
O65B C66B 1.425(4) . ?
C66B C67B 1.496(4) . ?
C66B H66C 0.9900 . ?
C66B H66D 0.9900 . ?
C67B H67C 0.9900 . ?
C67B H67D 0.9900 . ?
