#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:40:42 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185308 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/91/7039165.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_7039165
loop_
_publ_author_name
'Alcock, Leighton J.'
'Cavigliasso, Germán'
'Willis, Anthony C.'
'Stranger, Robert'
'Ralph, Stephen F.'
_publ_section_title
;
 Trigonal prismatic metal complexes: a not so rare coordination geometry?
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9036
_journal_page_last               9040
_journal_paper_doi               10.1039/c6dt01176d
_journal_volume                  45
_journal_year                    2016
_chemical_compound_source        ' from U of Wollongong'
_chemical_formula_moiety         'C25 H54 Hg N6 2+, (N O3 -)2, 2(H2 O)'
_chemical_formula_sum            'C25 H58 Hg N8 O8'
_chemical_formula_weight         799.38
_chemical_name_systematic
;
1,5,5,9,13,13,20,20-octamethyl-3,7,11,15,18,22-hexaazabicyclo[7.7.7]tricosanemercury(II) nitrate dihydrate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             11-10-06
_audit_creation_method           CRYSTALS_ver_14.11
_audit_update_record
;
2016-02-29 deposited with the CCDC.
2016-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.6126(3)
_cell_length_b                   16.4042(2)
_cell_length_c                   10.5731(2)
_cell_measurement_reflns_used    76950
_cell_measurement_temperature    200
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     3228.23(9)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
; 
ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997)
;
_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      200
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            52233
_diffrn_reflns_theta_full        30.028
_diffrn_reflns_theta_max         30.028
_diffrn_reflns_theta_min         2.916
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.825
_exptl_absorpt_correction_T_max  0.646
_exptl_absorpt_correction_T_min  0.517
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.58
_refine_diff_density_min         -1.26
_refine_ls_goodness_of_fit_ref   0.9915
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         4853
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.0061509
_refine_ls_shift/su_mean         0.0003737
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.02P)² + 5.13P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0575
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0575
_reflns_limit_h_max              26
_reflns_limit_h_min              0
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                3984
_reflns_number_total             4853
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.82
_oxford_diffrn_Wilson_scale      34.29
_oxford_refine_ls_r_factor_ref   0.0387
_oxford_refine_ls_scale          0.17886(5)
_oxford_reflns_number_all        4853
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'transform axes for std setting of sp gp'
_cod_data_source_file            c6dt01176d2.cif
_cod_data_source_block           ral1103a
_cod_depositor_comments
'Adding full bibliography for 7039163--7039165.cif.'
_cod_original_sg_symbol_H-M      'P n m a '
_cod_database_code               7039165
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, HG(1,U'S) 
CONT O(51,U'S,OCC) UNTIL O(57) 
CONT O(60,U'S) UNTIL N(16) 
CONT N(50,U'S) UNTIL N(54) 
CONT C(1,U'S) UNTIL  C(20) 
CONT H(41,X'S) H(101,X'S) H(161,X'S) 
EQUIV O(51,OCC) UNTIL O(57) N(50,OCC) UNTIL N(54) 
WEIGHT -1 O(55,OCC) UNTIL O(57) N(54,OCC) 
RIDE C ( 1,X'S) H( 11,X'S) H( 12,X'S) H( 13,X'S) 
RIDE C ( 3,X'S) H( 31,X'S) H( 32,X'S) 
RIDE C ( 5,X'S) H( 51,X'S) H( 52,X'S) 
RIDE C ( 7,X,Z) H( 71,X,Z) H( 72,X,Z) 
RIDE C ( 8,X,Z) H( 81,X,Z) H( 82,X,Z) 
RIDE C ( 9,X'S) H( 91,X'S) H( 92,X'S) 
RIDE C ( 11,X'S) H( 111,X'S) H( 112,X'S) 
RIDE C ( 13,X,Z) H( 131,X,Z) H( 132,X,Z) 
RIDE C ( 14,X,Z) H( 141,X,Z) H( 142,X,Z) 
RIDE C ( 15,X'S) H( 151,X'S) H( 152,X'S) 
RIDE C ( 17,X'S) H( 171,X'S) H( 172,X'S) 
RIDE C ( 19,X,Z) H( 191,X,Z) H( 192,X,Z) 
RIDE C ( 20,X,Z) H( 201,X,Z) H( 202,X,Z) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
REM DIST 1.54, .02 = C(12) TO C(14) 
REM 
DIST 0.0, .01 = MEAN N(50) TO O(51), N(50) TO O(52), N(50) TO O(53) 
ANGLE 120. 2. = O(51) TO N(50) TO O(52), O(51) TO N(50) TO O(53) 
CONT            O(52) TO N(50) TO O(53) 
PLANAR N(50) O(51) UNTIL O(53) 
REM 
DIST 0.0, .01 = MEAN N(54) TO O(55), N(54) TO O(56), N(54) TO O(57) 
ANGLE 120. 2. = O(55) TO N(54) TO O(56), O(55) TO N(54) TO O(57) 
CONT            O(56) TO N(54) TO O(57) 
PLANAR N(54) O(55) UNTIL O(57) 
REM 
U(IJ) 0.0, .02 = N(50) TO N(54) 
VIBR 0.0, .01 = N(50) TO O(51), N(50) TO O(52), N(50) TO O(53) 
VIBR 0.0, .01 = N(54) TO O(55), N(54) TO O(56), N(54) TO O(57) 
VIBR 0.0, .01 = O(51) TO O(52), O(52) TO O(53), O(53) TO O(51) 
VIBR 0.0, .01 = O(55) TO O(56), O(56) TO O(57), O(57) TO O(55) 
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
x,-y+1/2,z
-x,y+1/2,-z
-x+1/2,-y,z+1/2
x+1/2,y,-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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Hg1 Hg 0.666067(8) 0.2500 0.681619(12) 0.0229 1.0000 Uani S T .
O51 O 0.5985(3) 0.4980(5) 0.1440(5) 0.0840 0.573(8) Uani D U P
O52 O 0.6367(3) 0.5525(4) 0.3140(6) 0.0719 0.573(8) Uani D U P
O53 O 0.6041(5) 0.4307(6) 0.3147(9) 0.1172 0.573(8) Uani D U P
O55 O 0.5430(4) 0.4471(6) 0.2035(7) 0.0894 0.427(8) Uani D U P
O56 O 0.6125(7) 0.5512(5) 0.2261(12) 0.1386 0.427(8) Uani D U P
O57 O 0.6369(6) 0.4351(8) 0.3169(9) 0.0779 0.427(8) Uani D U P
O60 O 0.48467(17) 0.5923(2) 0.0546(3) 0.0791 1.0000 Uani . . .
N4 N 0.75438(13) 0.34895(14) 0.6075(2) 0.0263 1.0000 Uani . . .
N10 N 0.66173(13) 0.34849(14) 0.8535(2) 0.0262 1.0000 Uani . . .
N16 N 0.58464(12) 0.34861(13) 0.5852(2) 0.0248 1.0000 Uani . . .
N50 N 0.6131(4) 0.4938(5) 0.2584(7) 0.0506 0.573(8) Uani D U P
N54 N 0.5978(5) 0.4783(5) 0.2512(8) 0.0489 0.427(8) Uani D U P
C1 C 0.6654(2) 0.55222(18) 0.6803(3) 0.0435 1.0000 Uani . . .
C2 C 0.66575(16) 0.45828(16) 0.6810(2) 0.0284 1.0000 Uani . . .
C3 C 0.72401(16) 0.43150(16) 0.5866(3) 0.0313 1.0000 Uani . . .
C5 C 0.80089(16) 0.32793(19) 0.4986(2) 0.0311 1.0000 Uani . . .
C6 C 0.8452(2) 0.2500 0.5111(4) 0.0296 1.0000 Uani S T .
C7 C 0.8974(2) 0.2500 0.3982(4) 0.0419 1.0000 Uani S T .
C8 C 0.8891(2) 0.2500 0.6335(4) 0.0383 1.0000 Uani S T .
C9 C 0.68373(17) 0.43239(17) 0.8172(3) 0.0322 1.0000 Uani . . .
C11 C 0.69748(15) 0.32786(17) 0.9747(2) 0.0286 1.0000 Uani . . .
C12 C 0.6722(2) 0.2500 1.0400(4) 0.0267 1.0000 Uani S T .
C13 C 0.7087(3) 0.2500 1.1713(4) 0.0356 1.0000 Uani S T .
C14 C 0.5911(2) 0.2500 1.0605(4) 0.0355 1.0000 Uani S T .
C15 C 0.59002(16) 0.43185(16) 0.6408(3) 0.0307 1.0000 Uani . . .
C17 C 0.50747(15) 0.32802(17) 0.5745(3) 0.0297 1.0000 Uani . . .
C18 C 0.4898(2) 0.2500 0.5006(3) 0.0262 1.0000 Uani S T .
C19 C 0.4075(2) 0.2500 0.4847(4) 0.0371 1.0000 Uani S T .
C20 C 0.5250(2) 0.2500 0.3708(4) 0.0311 1.0000 Uani S T .
H11 H 0.6300 0.5715 0.7377 0.0523 1.0000 Uiso R . .
H12 H 0.7113 0.5718 0.7054 0.0523 1.0000 Uiso R . .
H13 H 0.6548 0.5712 0.5976 0.0523 1.0000 Uiso R . .
H31 H 0.7623 0.4696 0.5913 0.0376 1.0000 Uiso R . .
H32 H 0.7036 0.4327 0.5042 0.0376 1.0000 Uiso R . .
H41 H 0.7835(18) 0.353(2) 0.673(3) 0.0324 1.0000 Uiso . . .
H51 H 0.8333 0.3719 0.4858 0.0373 1.0000 Uiso R . .
H52 H 0.7709 0.3222 0.4264 0.0373 1.0000 Uiso R . .
H71 H 0.8708 0.2500 0.3215 0.0504 1.0000 Uiso R . .
H72 H 0.9271 0.2971 0.4020 0.0504 1.0000 Uiso R . .
H81 H 0.8576 0.2500 0.7040 0.0460 1.0000 Uiso R . .
H82 H 0.9209 0.2953 0.6337 0.0460 1.0000 Uiso R . .
H91 H 0.7343 0.4364 0.8278 0.0387 1.0000 Uiso R . .
H92 H 0.6606 0.4694 0.8730 0.0387 1.0000 Uiso R . .
H101 H 0.6181(18) 0.349(2) 0.862(3) 0.0328 1.0000 Uiso . . .
H111 H 0.7475 0.3224 0.9585 0.0343 1.0000 Uiso R . .
H112 H 0.6898 0.3719 1.0315 0.0343 1.0000 Uiso R . .
H131 H 0.7594 0.2500 1.1610 0.0428 1.0000 Uiso R . .
H132 H 0.6943 0.2971 1.2170 0.0428 1.0000 Uiso R . .
H141 H 0.5674 0.2500 0.9811 0.0426 1.0000 Uiso R . .
H142 H 0.5781 0.2951 1.1119 0.0426 1.0000 Uiso R . .
H151 H 0.5600 0.4337 0.7133 0.0369 1.0000 Uiso R . .
H152 H 0.5731 0.4697 0.5796 0.0369 1.0000 Uiso R . .
H161 H 0.6012(17) 0.3519(19) 0.513(3) 0.0303 1.0000 Uiso . . .
H171 H 0.4889 0.3220 0.6577 0.0356 1.0000 Uiso R . .
H172 H 0.4840 0.3722 0.5337 0.0356 1.0000 Uiso R . .
H191 H 0.3853 0.2500 0.5656 0.0446 1.0000 Uiso R . .
H192 H 0.3932 0.2973 0.4394 0.0446 1.0000 Uiso R . .
H201 H 0.5757 0.2500 0.3802 0.0373 1.0000 Uiso R . .
H202 H 0.5083 0.2954 0.3235 0.0373 1.0000 Uiso R . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Hg -2.3894 9.2266 20.6809 0.5450 19.0417 8.4484 21.6575 1.5729 5.9676 38.3246
12.6089 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.001
1 0 0 0.100
0 1 1 0.070
0 -1 -1 0.070
0 -1 1 0.050
0 1 -1 0.080
0 1 0 0.109
0 -1 0 0.093
3 -3 0 0.117
-3 -3 0 0.050
3 3 0 0.132
-3 3 0 0.065
1 0 1 0.095
-1 0 -1 0.060
1 0 -1 0.110
-1 0 1 0.043
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
N16 5_555 Hg1 N4 5_555 80.97(8) yes
N16 5_555 Hg1 N10 5_555 81.46(8) yes
N4 5_555 Hg1 N10 5_555 79.66(8) yes
N16 5_555 Hg1 N4 . 136.50(8) yes
N4 5_555 Hg1 N4 . 83.43(11) yes
N10 5_555 Hg1 N4 . 134.76(8) yes
N16 5_555 Hg1 N10 . 137.04(8) yes
N4 5_555 Hg1 N10 . 134.76(8) yes
N10 5_555 Hg1 N10 . 83.21(11) yes
N4 . Hg1 N10 . 79.66(8) yes
N16 5_555 Hg1 N16 . 83.05(10) yes
N4 5_555 Hg1 N16 . 136.50(8) yes
N10 5_555 Hg1 N16 . 137.04(8) yes
N4 . Hg1 N16 . 80.97(8) yes
N10 . Hg1 N16 . 81.46(8) yes
Hg1 . N4 C3 . 113.48(17) yes
Hg1 . N4 C5 . 119.25(17) yes
C3 . N4 C5 . 108.6(2) yes
Hg1 . N4 H41 . 102(2) no
C3 . N4 H41 . 106(2) no
C5 . N4 H41 . 106(2) no
Hg1 . N10 C9 . 114.38(16) yes
Hg1 . N10 C11 . 118.62(17) yes
C9 . N10 C11 . 108.1(2) yes
Hg1 . N10 H101 . 97(2) no
C9 . N10 H101 . 107(2) no
C11 . N10 H101 . 111(2) no
Hg1 . N16 C15 . 113.63(16) yes
Hg1 . N16 C17 . 118.90(16) yes
C15 . N16 C17 . 107.7(2) yes
Hg1 . N16 H161 . 101(2) no
C15 . N16 H161 . 106(2) no
C17 . N16 H161 . 108(2) no
O51 . N50 O52 . 120.6(8) yes
O51 . N50 O53 . 119.9(8) yes
O52 . N50 O53 . 119.6(8) yes
O56 . N54 O55 . 119.0(9) yes
O56 . N54 O57 . 122.6(10) yes
O55 . N54 O57 . 118.4(9) yes
C2 . C1 H11 . 109.5 no
C2 . C1 H12 . 109.5 no
H11 . C1 H12 . 109.5 no
C2 . C1 H13 . 109.5 no
H11 . C1 H13 . 109.5 no
H12 . C1 H13 . 109.5 no
C1 . C2 C3 . 106.6(2) yes
C1 . C2 C9 . 106.3(2) yes
C3 . C2 C9 . 112.0(2) yes
C1 . C2 C15 . 106.1(2) yes
C3 . C2 C15 . 112.8(2) yes
C9 . C2 C15 . 112.4(2) yes
C2 . C3 N4 . 115.6(2) yes
C2 . C3 H31 . 107.9 no
N4 . C3 H31 . 107.9 no
C2 . C3 H32 . 107.9 no
N4 . C3 H32 . 107.9 no
H31 . C3 H32 . 109.5 no
N4 . C5 C6 . 116.3(2) yes
N4 . C5 H51 . 107.7 no
C6 . C5 H51 . 107.7 no
N4 . C5 H52 . 107.7 no
C6 . C5 H52 . 107.7 no
H51 . C5 H52 . 109.5 no
C5 . C6 C5 5_555 113.6(3) yes
C5 . C6 C7 . 105.9(2) yes
C5 5_555 C6 C7 . 105.9(2) yes
C5 . C6 C8 . 111.2(2) yes
C5 5_555 C6 C8 . 111.2(2) yes
C7 . C6 C8 . 108.6(3) yes
C6 . C7 H72 5_555 109.5 no
C6 . C7 H71 . 109.5 no
H72 5_555 C7 H71 . 109.9 no
C6 . C7 H72 . 109.5 no
H72 5_555 C7 H72 . 108.7 no
H71 . C7 H72 . 109.9 no
C6 . C8 H82 5_555 109.5 no
C6 . C8 H81 . 109.5 no
H82 5_555 C8 H81 . 112.6 no
C6 . C8 H82 . 109.5 no
H82 5_555 C8 H82 . 103.1 no
H81 . C8 H82 . 112.6 no
C2 . C9 N10 . 115.9(2) yes
C2 . C9 H91 . 107.8 no
N10 . C9 H91 . 107.8 no
C2 . C9 H92 . 107.8 no
N10 . C9 H92 . 107.8 no
H91 . C9 H92 . 109.5 no
N10 . C11 C12 . 116.3(2) yes
N10 . C11 H111 . 107.7 no
C12 . C11 H111 . 107.8 no
N10 . C11 H112 . 107.7 no
C12 . C11 H112 . 107.7 no
H111 . C11 H112 . 109.5 no
C11 . C12 C11 5_555 113.7(3) yes
C11 . C12 C13 . 105.7(2) yes
C11 5_555 C12 C13 . 105.7(2) yes
C11 . C12 C14 . 111.7(2) yes
C11 5_555 C12 C14 . 111.7(2) yes
C13 . C12 C14 . 107.9(3) yes
C12 . C13 H132 5_555 109.5 no
C12 . C13 H131 . 109.5 no
H132 5_555 C13 H131 . 109.8 no
C12 . C13 H132 . 109.5 no
H132 5_555 C13 H132 . 108.8 no
H131 . C13 H132 . 109.8 no
C12 . C14 H142 5_555 109.5 no
C12 . C14 H141 . 109.5 no
H142 5_555 C14 H141 . 112.9 no
C12 . C14 H142 . 109.5 no
H142 5_555 C14 H142 . 102.4 no
H141 . C14 H142 . 112.9 no
C2 . C15 N16 . 115.5(2) yes
C2 . C15 H151 . 108.0 no
N16 . C15 H151 . 108.0 no
C2 . C15 H152 . 108.0 no
N16 . C15 H152 . 108.0 no
H151 . C15 H152 . 109.5 no
N16 . C17 C18 . 115.9(2) yes
N16 . C17 H171 . 107.9 no
C18 . C17 H171 . 107.9 no
N16 . C17 H172 . 107.8 no
C18 . C17 H172 . 107.8 no
H171 . C17 H172 . 109.5 no
C17 5_555 C18 C17 . 112.9(3) yes
C17 5_555 C18 C19 . 105.5(2) yes
C17 . C18 C19 . 105.5(2) yes
C17 5_555 C18 C20 . 111.6(2) yes
C17 . C18 C20 . 111.6(2) yes
C19 . C18 C20 . 109.3(3) yes
C18 . C19 H192 5_555 109.5 no
C18 . C19 H191 . 109.5 no
H192 5_555 C19 H191 . 109.4 no
C18 . C19 H192 . 109.5 no
H192 5_555 C19 H192 . 109.6 no
H191 . C19 H192 . 109.4 no
C18 . C20 H202 5_555 109.5 no
C18 . C20 H201 . 109.5 no
H202 5_555 C20 H201 . 112.4 no
C18 . C20 H202 . 109.5 no
H202 5_555 C20 H202 . 103.3 no
H201 . C20 H202 . 112.4 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
Hg1 N16 5_555 2.440(2) yes
Hg1 N4 5_555 2.439(2) yes
Hg1 N10 5_555 2.433(2) yes
Hg1 N4 . 2.439(2) yes
Hg1 N10 . 2.433(2) yes
Hg1 N16 . 2.440(2) yes
O51 N50 . 1.242(7) yes
O52 N50 . 1.210(7) yes
O52 N54 . 1.564(12) yes
O53 N50 . 1.207(8) yes
O55 N54 . 1.248(8) yes
O56 N54 . 1.254(8) yes
O57 N54 . 1.230(8) yes
N4 C3 . 1.484(3) yes
N4 C5 . 1.482(3) yes
N4 H41 . 0.88(3) no
N10 C9 . 1.486(4) yes
N10 C11 . 1.483(3) yes
N10 H101 . 0.82(3) no
N16 C15 . 1.490(3) yes
N16 C17 . 1.480(3) yes
N16 H161 . 0.82(3) no
C1 C2 . 1.541(4) yes
C1 H11 . 0.950 no
C1 H12 . 0.950 no
C1 H13 . 0.950 no
C2 C3 . 1.538(4) yes
C2 C9 . 1.539(4) yes
C2 C15 . 1.535(4) yes
C3 H31 . 0.950 no
C3 H32 . 0.950 no
C5 C6 . 1.528(4) yes
C5 H51 . 0.950 no
C5 H52 . 0.950 no
C6 C7 . 1.539(5) yes
C6 C8 . 1.530(5) yes
C7 H72 5_555 0.950 no
C7 H71 . 0.950 no
C7 H72 . 0.950 no
C8 H82 5_555 0.950 no
C8 H81 . 0.948 no
C8 H82 . 0.950 no
C9 H91 . 0.950 no
C9 H92 . 0.950 no
C11 C12 . 1.526(3) yes
C11 H111 . 0.950 no
C11 H112 . 0.950 no
C12 C13 . 1.546(5) yes
C12 C14 . 1.526(5) yes
C13 H132 5_555 0.950 no
C13 H131 . 0.950 no
C13 H132 . 0.950 no
C14 H142 5_555 0.950 no
C14 H141 . 0.948 no
C14 H142 . 0.950 no
C15 H151 . 0.950 no
C15 H152 . 0.950 no
C17 C18 . 1.535(3) yes
C17 H171 . 0.950 no
C17 H172 . 0.950 no
C18 C19 . 1.542(5) yes
C18 C20 . 1.521(5) yes
C19 H192 5_555 0.950 no
C19 H191 . 0.950 no
C19 H192 . 0.950 no
C20 H202 5_555 0.950 no
C20 H201 . 0.948 no
C20 H202 . 0.950 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O51 O60 2.788(7) . no
O51 O60 3.000(7) 2_665 no
O51 C3 3.552(7) 7_664 no
O52 C9 3.352(6) 7_664 no
O52 N4 3.390(7) 7_664 no
O52 C17 3.526(7) 2_666 no
O52 C3 3.546(7) 7_664 no
O53 N16 3.18(1) . no
O53 C20 3.36(1) . no
O53 C15 3.46(1) . no
O55 O60 2.851(8) 2_665 no
O55 O60 3.055(9) . no
O55 C15 3.575(9) 2_666 no
O56 O60 3.07(1) . no
O56 N4 3.22(1) 7_664 no
O56 C3 3.39(1) 7_664 no
O56 C8 3.405(9) 7_664 no
O56 C5 3.51(1) 7_664 no
O57 C3 3.28(1) . no
O57 N16 3.32(1) . no
O57 C15 3.53(1) . no
O60 N10 3.052(4) 2_666 no
O60 C14 3.188(4) 6_656 no
O60 O60 3.291(7) 2_665 no
O60 C9 3.439(4) 2_666 no
O60 N54 3.500(9) . no
O60 C15 3.530(4) 2_666 no
O60 C8 3.593(4) 7_664 no
C14 C20 3.504(6) 1_556 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
N4 H41 O56 7_665 133(3) 0.88(3) 2.55(3) 3.224(4) yes
N10 H101 O60 2_666 151(3) 0.82(3) 2.31(3) 3.051(4) yes
N16 H161 O53 . 146(3) 0.82(3) 2.46(3) 3.181(4) yes
N16 H161 O57 . 151(3) 0.82(3) 2.57(3) 3.317(4) yes
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Hg1 N4 C3 C2 . . . 36.4(3) no
Hg1 N4 C5 C6 . . . -56.0(3) no
Hg1 N4 C3 C2 5 5 5 -36.4(3) no
Hg1 N4 C5 C6 5 5 . 56.0(3) no
Hg1 N10 C9 C2 . . . 32.7(3) no
Hg1 N10 C11 C12 . . . -57.7(3) no
Hg1 N10 C9 C2 5 5 5 -32.7(3) no
Hg1 N10 C11 C12 5 5 . 57.7(3) no
Hg1 N16 C15 C2 . . . 35.7(3) no
Hg1 N16 C17 C18 . . . -57.9(3) no
Hg1 N16 C15 C2 5 5 5 -35.7(3) no
Hg1 N16 C17 C18 5 5 . 57.9(3) no
N4 Hg1 N4 C3 . 5 5 -161.0(1) no
N4 Hg1 N4 C5 . 5 5 -31.1(2) no
N4 Hg1 N10 C9 . . . 25.2(2) no
N4 Hg1 N10 C11 . . . -104.3(2) no
N4 Hg1 N10 C9 . 5 5 -95.0(2) no
N4 Hg1 N10 C11 . 5 5 34.5(2) no
N4 Hg1 N16 C15 . . . -59.0(2) no
N4 Hg1 N16 C17 . . . 172.5(2) no
N4 Hg1 N16 C15 . 5 5 129.4(2) no
N4 Hg1 N16 C17 . 5 5 -102.1(2) no
N4 C3 C2 C1 . . . 156.3(2) no
N4 C3 C2 C9 . . . 40.4(3) no
N4 C3 C2 C15 . . . -87.6(3) no
N4 C5 C6 C5 . . 5 73.6(4) no
N4 C5 C6 C7 . . . -170.5(2) no
N4 C5 C6 C8 . . . -52.8(4) no
N10 Hg1 N4 C3 . . . -61.1(2) no
N10 Hg1 N4 C5 . . . 168.9(2) no
N10 Hg1 N4 C3 . 5 5 130.6(2) no
N10 Hg1 N4 C5 . 5 5 -99.4(2) no
N10 Hg1 N10 C9 . 5 5 -163.2(2) no
N10 Hg1 N10 C11 . 5 5 -33.7(2) no
N10 Hg1 N16 C15 . . . 21.8(2) no
N10 Hg1 N16 C17 . . . -106.7(2) no
N10 Hg1 N16 C15 . 5 5 -92.1(2) no
N10 Hg1 N16 C17 . 5 5 36.4(2) no
N10 C9 C2 C1 . . . 158.5(3) no
N10 C9 C2 C3 . . . -85.4(3) no
N10 C9 C2 C15 . . . 42.8(3) no
N10 C11 C12 C11 . . 57 73.1(4) no
N10 C11 C12 C13 . . . -171.5(3) no
N10 C11 C12 C14 . . . -54.4(4) no
N16 Hg1 N4 C3 . . . 21.8(2) no
N16 Hg1 N4 C5 . . . -108.2(2) no
N16 Hg1 N4 C3 . 5 5 -91.6(2) no
N16 Hg1 N4 C5 . 5 5 38.4(2) no
N16 Hg1 N10 C9 . . . -57.1(2) no
N16 Hg1 N10 C11 . . . 173.4(2) no
N16 Hg1 N10 C9 . 5 5 127.2(2) no
N16 Hg1 N10 C11 . 5 5 -103.3(2) no
N16 Hg1 N16 C15 . 5 5 -161.6(1) no
N16 Hg1 N16 C17 . 5 5 -33.1(2) no
N16 C15 C2 C1 . . . 156.4(2) no
N16 C15 C2 C3 . . . 40.1(3) no
N16 C15 C2 C9 . . . -87.7(3) no
N16 C17 C18 C17 . . 5 74.1(4) no
N16 C17 C18 C19 . . . -171.0(2) no
N16 C17 C18 C20 . . . -52.5(3) no
N50 O51 O55 N54 . . . -3.7(7) no
N50 O51 O56 N54 . . . -13.5(7) no
N50 O52 O56 N54 . . . 8.5(6) no
N50 O53 O55 N54 . . . 0.6(8) no
N50 O53 O57 N54 . . . -9.3(7) no
N50 O55 O51 N54 . . . 3.7(7) no
N50 O55 O53 N54 . . . -0.6(8) no
N50 O56 O51 N54 . . . 13.5(7) no
N50 O56 O52 N54 . . . -8.5(6) no
N50 O57 O53 N54 . . . 9.3(7) no
C2 C3 N4 C5 . . . 171.5(2) no
C2 C9 N10 C11 . . . 167.2(2) no
C2 C15 N16 C17 . . . 169.7(2) no
C3 N4 C5 C6 . . . 171.9(2) no
C9 N10 C11 C12 . . . 169.9(2) no
C15 N16 C17 C18 . . . 171.0(2) no
