#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:24:02 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179448 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/45/4334581.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_4334581
loop_
_publ_author_name
'Masayuki Kobayashi'
'Didier Savard'
'Andrew R. Geisheimer'
'Ken Sakai'
'Daniel B. Leznoff'
_publ_contact_author_address
; 
Leznoff, Daniel B.
Department of Chemistry
Simon Fraser University
Burnaby, British Columbia
Canada         V5A 1S6
;
_publ_contact_author_email       dleznoff@sfu.ca
_publ_contact_author_fax         +1-778-782-3765
_publ_contact_author_name        'Daniel B. Leznoff'
_publ_contact_author_phone       +1-778-782-4887
_publ_section_title
;
 Heterobimetallic Coordination Polymers Based on the [Pt(SCN)4]2- and
 [Pt(SeCN)4]2- Building Blocks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4842
_journal_page_last               4852
_journal_paper_doi               10.1021/ic302360b
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C22.67 H14.67 Mn0.67 N6.67 Pt0.67 S2.67'
_chemical_formula_sum            'C22.67 H14.67 Mn0.67 N6.67 Pt0.67 S2.67'
_chemical_formula_weight         632.60
_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'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 112.315(5)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   19.387(4)
_cell_length_b                   8.4368(19)
_cell_length_c                   23.520(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3558.9(13)
_computing_cell_refinement       'Bruker Apex2'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            56806
_diffrn_reflns_theta_full        24.359
_diffrn_reflns_theta_max         24.359
_diffrn_reflns_theta_min         1.135
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.558
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_description       plate
_exptl_crystal_F_000             1852
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.00
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.2109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         3249
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.0004811
_refine_ls_shift/su_mean         0.0000274
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F) + ( 0.03P)² + 0.00P] 
 ,where P=(max(Fo,0) + 2Fc)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0929
_refine_ls_wR_factor_gt          0.0498
_refine_ls_wR_factor_ref         0.0474
_reflns_limit_h_max              20
_reflns_limit_h_min              -22
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                3465
_reflns_number_total             5808
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   4.66
_oxford_diffrn_Wilson_scale      418.25
_oxford_refine_ls_r_factor_ref   0.0333
_oxford_refine_ls_scale          0.05983(12)
_oxford_reflns_number_all        5808
_oxford_reflns_threshold_expression_ref I>2.5\s(I)
_cod_data_source_file            ic302360b_si_002_10.cif
_cod_data_source_block           C34H22N10MnPtS4
_cod_original_cell_volume        3558.8(14)
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               4334581
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
Pt1 Pt 0.5000 0.5000 0.5000 0.0646 1.0000 Uani S
Pt2 Pt 1.0000 0.0000 1.0000 0.0705 1.0000 Uani S
Mn3 Mn 0.75472(6) 0.48230(10) 0.75808(4) 0.0556 1.0000 Uani .
S3 S 0.48870(13) 0.2314(2) 0.47685(13) 0.1147 1.0000 Uani .
S4 S 1.03881(12) 0.1718(3) 1.08314(9) 0.1097 1.0000 Uani .
S1 S 0.46289(16) 0.4505(3) 0.58012(11) 0.1160 1.0000 Uani .
S2 S 1.11652(13) 0.0207(3) 0.99499(11) 0.1127 1.0000 Uani .
N1 N 0.3962(5) 0.7137(13) 0.6098(4) 0.1561 1.0000 Uani .
N5 N 0.8750(3) 0.4019(6) 0.7976(3) 0.0596 1.0000 Uani .
N6 N 0.7854(3) 0.7088(6) 0.7244(2) 0.0548 1.0000 Uani .
N7 N 0.7256(3) 0.4574(6) 0.6587(2) 0.0574 1.0000 Uani .
N8 N 0.7008(3) 0.2443(6) 0.7292(2) 0.0560 1.0000 Uani .
N3 N 0.6573(4) 0.5606(7) 0.7801(3) 0.0596 1.0000 Uani .
N4 N 0.7906(3) 0.4738(5) 0.8586(2) 0.0586 1.0000 Uani .
N2 N 0.3571(4) 0.1203(7) 0.4846(3) 0.0840 1.0000 Uani .
N10 N 0.9282(5) 0.2232(12) 1.1293(4) 0.1479 1.0000 Uani .
N9 N 1.2256(5) 0.0970(13) 1.1082(4) 0.1528 1.0000 Uani .
C1 C 0.4253(5) 0.6099(12) 0.5963(4) 0.1088 1.0000 Uani .
C2 C 0.4099(5) 0.1704(8) 0.4835(3) 0.0668 1.0000 Uani .
C10 C 0.9715(5) 0.1970(11) 1.1094(4) 0.0990 1.0000 Uani .
C15 C 0.6758(3) 0.2111(8) 0.6691(3) 0.0580 1.0000 Uani .
C17 C 0.6670(4) 0.5689(8) 0.8397(3) 0.0565 1.0000 Uani .
C18 C 0.8150(4) 0.8320(8) 0.7608(3) 0.0676 1.0000 Uani .
C19 C 0.6979(3) 0.3202(7) 0.6311(3) 0.0534 1.0000 Uani .
C20 C 0.7786(3) 0.7170(7) 0.6655(3) 0.0492 1.0000 Uani .
C21 C 0.7489(3) 0.5760(8) 0.6292(3) 0.0550 1.0000 Uani .
C22 C 0.9760(5) 0.3190(10) 0.8867(4) 0.1010 1.0000 Uani .
C25 C 0.7148(4) 0.3993(10) 0.5414(3) 0.0770 1.0000 Uani .
C26 C 0.6925(3) 0.2900(8) 0.5725(3) 0.0698 1.0000 Uani .
C27 C 0.6319(4) 0.0810(9) 0.6452(4) 0.0787 1.0000 Uani .
C28 C 0.9062(4) 0.3800(8) 0.8590(3) 0.0648 1.0000 Uani .
C29 C 0.6834(4) 0.1480(8) 0.7660(3) 0.0716 1.0000 Uani .
C30 C 0.9142(4) 0.3674(8) 0.7640(3) 0.0743 1.0000 Uani .
C31 C 0.7984(4) 0.8474(8) 0.6418(3) 0.0717 1.0000 Uani .
C32 C 0.8306(5) 0.9724(9) 0.6797(5) 0.0829 1.0000 Uani .
C33 C 0.8323(6) 0.4460(11) 0.9823(4) 0.1159 1.0000 Uani .
C34 C 0.8590(4) 0.4224(8) 0.8936(3) 0.0630 1.0000 Uani .
C35 C 0.7426(4) 0.5489(9) 0.5688(3) 0.0720 1.0000 Uani .
C37 C 0.8398(5) 0.9669(8) 0.7406(4) 0.0811 1.0000 Uani .
C38 C 1.0154(4) 0.2802(11) 0.8516(4) 0.1128 1.0000 Uani .
C39 C 0.6146(5) -0.0228(8) 0.6835(4) 0.0914 1.0000 Uani .
C40 C 0.7418(4) 0.5168(7) 0.8834(3) 0.0622 1.0000 Uani .
C43 C 0.5920(5) 0.5993(8) 0.7382(3) 0.0701 1.0000 Uani .
C44 C 0.7609(5) 0.5013(8) 0.9469(3) 0.0908 1.0000 Uani .
C45 C 0.6123(4) 0.6208(8) 0.8576(3) 0.0786 1.0000 Uani .
C47 C 0.5454(4) 0.6646(9) 0.8136(4) 0.0875 1.0000 Uani .
C48 C 0.5350(4) 0.6504(8) 0.7531(3) 0.0813 1.0000 Uani .
C9 C 1.1777(6) 0.0620(12) 1.0628(4) 0.0981 1.0000 Uani .
C51 C 0.6409(5) 0.0123(8) 0.7454(4) 0.0787 1.0000 Uani .
C53 C 0.8811(5) 0.4102(10) 0.9559(3) 0.0946 1.0000 Uani .
C57 C 0.9854(5) 0.3072(10) 0.7897(4) 0.0938 1.0000 Uani .
H181 H 0.8202 0.8251 0.8018 0.072(5) 1.0000 Uiso R
H221 H 0.9969 0.3058 0.9292 0.103(5) 1.0000 Uiso R
H251 H 0.7126 0.3795 0.5016 0.080(5) 1.0000 Uiso R
H261 H 0.6732 0.1942 0.5535 0.073(5) 1.0000 Uiso R
H271 H 0.6142 0.0609 0.6032 0.088(5) 1.0000 Uiso R
H291 H 0.7001 0.1741 0.8076 0.077(5) 1.0000 Uiso R
H301 H 0.8935 0.3870 0.7217 0.082(5) 1.0000 Uiso R
H311 H 0.7906 0.8516 0.6001 0.078(5) 1.0000 Uiso R
H321 H 0.8471 1.0618 0.6650 0.087(5) 1.0000 Uiso R
H331 H 0.8457 0.4365 1.0247 0.116(5) 1.0000 Uiso R
H351 H 0.7576 0.6283 0.5480 0.073(5) 1.0000 Uiso R
H371 H 0.8606 1.0511 0.7671 0.085(5) 1.0000 Uiso R
H381 H 1.0625 0.2338 0.8696 0.117(5) 1.0000 Uiso R
H391 H 0.5841 -0.1110 0.6680 0.092(5) 1.0000 Uiso R
H431 H 0.5849 0.5908 0.6968 0.076(5) 1.0000 Uiso R
H441 H 0.7260 0.5270 0.9643 0.097(5) 1.0000 Uiso R
H451 H 0.6202 0.6266 0.8992 0.084(5) 1.0000 Uiso R
H471 H 0.5077 0.7037 0.8250 0.094(5) 1.0000 Uiso R
H481 H 0.4889 0.6760 0.7224 0.089(5) 1.0000 Uiso R
H511 H 0.6315 -0.0564 0.7729 0.086(5) 1.0000 Uiso R
H531 H 0.9292 0.3764 0.9802 0.098(5) 1.0000 Uiso R
H571 H 1.0123 0.2836 0.7653 0.102(5) 1.0000 Uiso R
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S3 2_666 Pt1 S1 2_666 89.07(9) yes
S3 2_666 Pt1 S3 . 179.995 yes
S1 2_666 Pt1 S3 . 90.93(9) yes
S3 2_666 Pt1 S1 . 90.93(9) yes
S1 2_666 Pt1 S1 . 179.995 yes
S3 . Pt1 S1 . 89.07(9) yes
S4 2_757 Pt2 S2 2_757 89.16(8) yes
S4 2_757 Pt2 S4 . 179.995 yes
S2 2_757 Pt2 S4 . 90.84(8) yes
S4 2_757 Pt2 S2 . 90.84(8) yes
S2 2_757 Pt2 S2 . 179.995 yes
S4 . Pt2 S2 . 89.16(8) yes
N5 . Mn3 N6 . 91.75(18) yes
N5 . Mn3 N7 . 102.5(2) yes
N6 . Mn3 N7 . 72.5(2) yes
N5 . Mn3 N8 . 98.32(18) yes
N6 . Mn3 N8 . 144.5(2) yes
N7 . Mn3 N8 . 72.0(2) yes
N5 . Mn3 N3 . 145.3(2) yes
N6 . Mn3 N3 . 101.01(19) yes
N7 . Mn3 N3 . 112.1(2) yes
N8 . Mn3 N3 . 89.83(19) yes
N5 . Mn3 N4 . 72.1(2) yes
N6 . Mn3 N4 . 113.03(18) yes
N7 . Mn3 N4 . 171.97(19) yes
N8 . Mn3 N4 . 102.50(18) yes
N3 . Mn3 N4 . 73.2(2) yes
Pt1 . S3 C2 . 106.6(2) yes
Pt2 . S4 C10 . 110.2(3) yes
Pt1 . S1 C1 . 110.3(4) yes
Pt2 . S2 C9 . 109.2(3) yes
Mn3 . N5 C28 . 117.0(5) yes
Mn3 . N5 C30 . 123.9(5) yes
C28 . N5 C30 . 119.0(6) yes
Mn3 . N6 C18 . 123.2(4) yes
Mn3 . N6 C20 . 118.3(4) yes
C18 . N6 C20 . 118.3(5) yes
Mn3 . N7 C19 . 119.6(4) yes
Mn3 . N7 C21 . 117.6(4) yes
C19 . N7 C21 . 121.8(5) yes
Mn3 . N8 C15 . 116.5(4) yes
Mn3 . N8 C29 . 123.9(4) yes
C15 . N8 C29 . 118.8(6) yes
Mn3 . N3 C17 . 117.4(5) yes
Mn3 . N3 C43 . 123.8(5) yes
C17 . N3 C43 . 118.8(6) yes
Mn3 . N4 C34 . 120.5(4) yes
Mn3 . N4 C40 . 118.3(5) yes
C34 . N4 C40 . 121.2(6) yes
S1 . C1 N1 . 174.7(11) yes
S3 . C2 N2 . 174.3(7) yes
S4 . C10 N10 . 175.2(10) yes
N8 . C15 C19 . 116.3(6) yes
N8 . C15 C27 . 121.3(6) yes
C19 . C15 C27 . 122.4(6) yes
N3 . C17 C40 . 114.8(6) yes
N3 . C17 C45 . 121.6(7) yes
C40 . C17 C45 . 123.6(7) yes
N6 . C18 C37 . 122.7(7) yes
N6 . C18 H181 . 117.9 no
C37 . C18 H181 . 119.3 no
C15 . C19 N7 . 114.0(6) yes
C15 . C19 C26 . 125.0(6) yes
N7 . C19 C26 . 121.0(6) yes
N6 . C20 C21 . 115.4(5) yes
N6 . C20 C31 . 122.3(6) yes
C21 . C20 C31 . 122.3(6) yes
C20 . C21 N7 . 115.3(6) yes
C20 . C21 C35 . 126.6(6) yes
N7 . C21 C35 . 118.2(6) yes
C28 . C22 C38 . 119.1(8) yes
C28 . C22 H221 . 120.6 no
C38 . C22 H221 . 120.4 no
C26 . C25 C35 . 120.3(6) yes
C26 . C25 H251 . 121.3 no
C35 . C25 H251 . 118.4 no
C19 . C26 C25 . 120.2(7) yes
C19 . C26 H261 . 120.5 no
C25 . C26 H261 . 119.3 no
C15 . C27 C39 . 120.4(7) yes
C15 . C27 H271 . 120.2 no
C39 . C27 H271 . 119.5 no
C22 . C28 N5 . 121.7(7) yes
C22 . C28 C34 . 122.5(7) yes
N5 . C28 C34 . 115.8(7) yes
N8 . C29 C51 . 123.1(7) yes
N8 . C29 H291 . 117.9 no
C51 . C29 H291 . 119.0 no
N5 . C30 C57 . 121.9(7) yes
N5 . C30 H301 . 119.1 no
C57 . C30 H301 . 119.0 no
C20 . C31 C32 . 119.2(7) yes
C20 . C31 H311 . 120.3 no
C32 . C31 H311 . 120.4 no
C31 . C32 C37 . 119.9(7) yes
C31 . C32 H321 . 121.0 no
C37 . C32 H321 . 119.1 no
C44 . C33 C53 . 120.7(8) yes
C44 . C33 H331 . 118.5 no
C53 . C33 H331 . 120.8 no
C28 . C34 N4 . 114.4(6) yes
C28 . C34 C53 . 124.3(7) yes
N4 . C34 C53 . 121.2(7) yes
C25 . C35 C21 . 118.4(6) yes
C25 . C35 H351 . 122.2 no
C21 . C35 H351 . 119.4 no
C18 . C37 C32 . 117.4(7) yes
C18 . C37 H371 . 120.9 no
C32 . C37 H371 . 121.6 no
C22 . C38 C57 . 119.8(8) yes
C22 . C38 H381 . 120.3 no
C57 . C38 H381 . 119.9 no
C27 . C39 C51 . 117.8(7) yes
C27 . C39 H391 . 121.5 no
C51 . C39 H391 . 120.7 no
C17 . C40 N4 . 116.3(6) yes
C17 . C40 C44 . 123.9(7) yes
N4 . C40 C44 . 119.7(7) yes
N3 . C43 C48 . 122.3(7) yes
N3 . C43 H431 . 118.8 no
C48 . C43 H431 . 118.9 no
C40 . C44 C33 . 117.9(7) yes
C40 . C44 H441 . 120.0 no
C33 . C44 H441 . 122.1 no
C17 . C45 C47 . 118.9(7) yes
C17 . C45 H451 . 120.5 no
C47 . C45 H451 . 120.6 no
C45 . C47 C48 . 119.1(7) yes
C45 . C47 H471 . 120.2 no
C48 . C47 H471 . 120.6 no
C47 . C48 C43 . 119.1(7) yes
C47 . C48 H481 . 120.3 no
C43 . C48 H481 . 120.6 no
S2 . C9 N9 . 173.3(10) yes
C29 . C51 C39 . 118.6(7) yes
C29 . C51 H511 . 121.0 no
C39 . C51 H511 . 120.4 no
C34 . C53 C33 . 119.2(8) yes
C34 . C53 H531 . 120.8 no
C33 . C53 H531 . 120.0 no
C30 . C57 C38 . 118.6(8) yes
C30 . C57 H571 . 120.7 no
C38 . C57 H571 . 120.7 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 S3 2_666 2.322(2) yes
Pt1 S1 2_666 2.296(2) yes
Pt1 S3 . 2.322(2) yes
Pt1 S1 . 2.296(2) yes
Pt2 S4 2_757 2.318(2) yes
Pt2 S2 2_757 2.313(2) yes
Pt2 S4 . 2.318(2) yes
Pt2 S2 . 2.313(2) yes
Mn3 N5 . 2.262(5) yes
Mn3 N6 . 2.234(5) yes
Mn3 N7 . 2.195(5) yes
Mn3 N8 . 2.246(5) yes
Mn3 N3 . 2.239(6) yes
Mn3 N4 . 2.198(5) yes
S3 C2 . 1.675(8) yes
S4 C10 . 1.655(9) yes
S1 C1 . 1.643(11) yes
S2 C9 . 1.623(11) yes
N1 C1 . 1.148(10) yes
N5 C28 . 1.349(7) yes
N5 C30 . 1.319(7) yes
N6 C18 . 1.330(7) yes
N6 C20 . 1.342(7) yes
N7 C19 . 1.336(7) yes
N7 C21 . 1.388(8) yes
N8 C15 . 1.340(7) yes
N8 C29 . 1.320(7) yes
N3 C17 . 1.345(8) yes
N3 C43 . 1.316(8) yes
N4 C34 . 1.340(8) yes
N4 C40 . 1.337(8) yes
N2 C2 . 1.116(7) yes
N10 C10 . 1.129(9) yes
N9 C9 . 1.156(10) yes
C15 C19 . 1.456(8) yes
C15 C27 . 1.371(9) yes
C17 C40 . 1.490(9) yes
C17 C45 . 1.353(8) yes
C18 C37 . 1.389(9) yes
C18 H181 . 0.932 no
C19 C26 . 1.366(8) yes
C20 C21 . 1.451(8) yes
C20 C31 . 1.354(7) yes
C21 C35 . 1.396(9) yes
C22 C28 . 1.360(8) yes
C22 C38 . 1.361(9) yes
C22 H221 . 0.932 no
C25 C26 . 1.345(9) yes
C25 C35 . 1.427(10) yes
C25 H251 . 0.935 no
C26 H261 . 0.931 no
C27 C39 . 1.386(10) yes
C27 H271 . 0.930 no
C28 C34 . 1.482(9) yes
C29 C51 . 1.387(8) yes
C29 H291 . 0.933 no
C30 C57 . 1.377(9) yes
C30 H301 . 0.937 no
C31 C32 . 1.369(9) yes
C31 H311 . 0.935 no
C32 C37 . 1.374(12) yes
C32 H321 . 0.936 no
C33 C44 . 1.397(11) yes
C33 C53 . 1.348(11) yes
C33 H331 . 0.934 no
C34 C53 . 1.366(9) yes
C35 H351 . 0.940 no
C37 H371 . 0.931 no
C38 C57 . 1.366(9) yes
C38 H381 . 0.935 no
C39 C51 . 1.379(11) yes
C39 H391 . 0.934 no
C40 C44 . 1.401(10) yes
C43 C48 . 1.352(8) yes
C43 H431 . 0.933 no
C44 H441 . 0.939 no
C45 C47 . 1.368(8) yes
C45 H451 . 0.934 no
C47 C48 . 1.364(9) yes
C47 H471 . 0.929 no
C48 H481 . 0.935 no
C51 H511 . 0.936 no
C53 H531 . 0.934 no
C57 H571 . 0.932 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C44 H441 N2 3_656 173.6(2) 0.939 2.476 3.411(11) yes
C45 H451 N2 3_656 175.8(2) 0.934 2.598 3.530(11) yes
C48 H481 N1 . 154.7(3) 0.935 2.595 3.464(11) yes
