#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:40:42 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185308 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/91/7039164.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_7039164
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 Cd N6 2+, (N O3 -)2, 2(H2 O)'
_chemical_formula_sum            'C25 H58 Cd N8 O8'
_chemical_formula_weight         711.18
_chemical_name_systematic
;
1,5,5,9,13,13,20,20-octamethyl-3,7,11,15,18,
22-hexaazabicyclo[7.7.7]tricosanecadmium(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             11-10-24
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.6325(4)
_cell_length_b                   16.3963(3)
_cell_length_c                   10.5649(2)
_cell_measurement_reflns_used    44397
_cell_measurement_temperature    200
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     3227.62(11)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.045
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            45358
_diffrn_reflns_theta_full        30.051
_diffrn_reflns_theta_max         30.051
_diffrn_reflns_theta_min         2.915
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.849
_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    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.070
_refine_diff_density_max         2.03
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0251
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4850
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.0451128
_refine_ls_shift/su_mean         0.0042741
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.03P)² + 4.47P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0826
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0826
_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                4089
_reflns_number_total             4850
_oxford_diffrn_Wilson_B_factor   1.84
_oxford_diffrn_Wilson_scale      28.80
_oxford_refine_ls_r_factor_ref   0.0430
_oxford_refine_ls_scale          0.28242(19)
_oxford_reflns_number_all        4850
_oxford_structure_analysis_title 'transform axes for std setting of sp gp'
_cod_data_source_file            c6dt01176d2.cif
_cod_data_source_block           ral1104
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7039163--7039165.cif.
;
_cod_original_sg_symbol_H-M      'P n m a '
_cod_database_code               7039164
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, CD(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) 
CONT H(601,X'S) H(602,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) 
REM 
DIST 0.85, .02 = O(60) TO H(601), O(60) TO H(602) 
ANGLE 110., 2. = H(601) TO O(60) TO H(602) 
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
Cd1 Cd 0.667085(11) 0.2500 0.681115(19) 0.0227 1.0000 Uani S T .
O51 O 0.5965(3) 0.4949(4) 0.1419(4) 0.0719 0.533(7) Uani D U P
O52 O 0.6343(3) 0.5517(3) 0.3117(5) 0.0653 0.533(7) Uani D U P
O53 O 0.6088(4) 0.4266(6) 0.3115(9) 0.1057 0.533(7) Uani D U P
O55 O 0.5433(3) 0.4499(4) 0.2019(5) 0.0859 0.467(7) Uani D U P
O56 O 0.6137(5) 0.5504(5) 0.2267(10) 0.1392 0.467(7) Uani D U P
O57 O 0.6352(4) 0.4347(6) 0.3167(8) 0.0738 0.467(7) Uani D U P
O60 O 0.48237(13) 0.59374(15) 0.0587(2) 0.0645 1.0000 Uani D . .
N4 N 0.75421(10) 0.34736(11) 0.60676(17) 0.0265 1.0000 Uani . . .
N10 N 0.66319(10) 0.34686(11) 0.85102(16) 0.0251 1.0000 Uani . . .
N16 N 0.58639(9) 0.34699(10) 0.58637(17) 0.0250 1.0000 Uani . . .
N50 N 0.6128(4) 0.4916(5) 0.2558(6) 0.0455 0.533(7) Uani D U P
N54 N 0.5977(4) 0.4791(5) 0.2509(7) 0.0463 0.467(7) Uani D U P
C1 C 0.66668(15) 0.55162(14) 0.6792(2) 0.0401 1.0000 Uani . . .
C2 C 0.66697(12) 0.45765(12) 0.6801(2) 0.0278 1.0000 Uani . . .
C3 C 0.72473(12) 0.43067(13) 0.5858(2) 0.0305 1.0000 Uani . . .
C5 C 0.80183(12) 0.32763(14) 0.4982(2) 0.0309 1.0000 Uani . . .
C6 C 0.84646(16) 0.2500 0.5105(3) 0.0299 1.0000 Uani S T .
C7 C 0.89890(19) 0.2500 0.3979(3) 0.0407 1.0000 Uani S T .
C8 C 0.89038(19) 0.2500 0.6340(3) 0.0379 1.0000 Uani S T .
C9 C 0.68462(13) 0.43150(13) 0.8165(2) 0.0304 1.0000 Uani . . .
C11 C 0.69870(12) 0.32767(13) 0.97347(19) 0.0278 1.0000 Uani . . .
C12 C 0.67383(16) 0.2500 1.0397(3) 0.0264 1.0000 Uani S T .
C13 C 0.7108(2) 0.2500 1.1712(3) 0.0356 1.0000 Uani S T .
C14 C 0.59288(17) 0.2500 1.0614(3) 0.0328 1.0000 Uani S T .
C15 C 0.59159(12) 0.43120(13) 0.6396(2) 0.0295 1.0000 Uani . . .
C17 C 0.50906(11) 0.32755(13) 0.5735(2) 0.0294 1.0000 Uani . . .
C18 C 0.49082(16) 0.2500 0.5008(3) 0.0255 1.0000 Uani S T .
C19 C 0.40872(17) 0.2500 0.4847(3) 0.0363 1.0000 Uani S T .
C20 C 0.52529(19) 0.2500 0.3693(3) 0.0339 1.0000 Uani S T .
H11 H 0.6314 0.5710 0.7368 0.0478 1.0000 Uiso R . .
H12 H 0.7126 0.5712 0.7039 0.0478 1.0000 Uiso R . .
H13 H 0.6559 0.5705 0.5964 0.0478 1.0000 Uiso R . .
H31 H 0.7634 0.4684 0.5908 0.0367 1.0000 Uiso R . .
H32 H 0.7044 0.4323 0.5034 0.0367 1.0000 Uiso R . .
H41 H 0.7834(15) 0.3513(16) 0.672(2) 0.0324 1.0000 Uiso . . .
H51 H 0.8340 0.3720 0.4871 0.0369 1.0000 Uiso R . .
H52 H 0.7726 0.3222 0.4251 0.0369 1.0000 Uiso R . .
H71 H 0.9284 0.2972 0.4016 0.0483 1.0000 Uiso R . .
H72 H 0.8724 0.2500 0.3211 0.0483 1.0000 Uiso R . .
H81 H 0.9218 0.2956 0.6347 0.0450 1.0000 Uiso R . .
H82 H 0.8587 0.2500 0.7042 0.0450 1.0000 Uiso R . .
H91 H 0.7350 0.4362 0.8278 0.0364 1.0000 Uiso R . .
H92 H 0.6608 0.4679 0.8724 0.0364 1.0000 Uiso R . .
H101 H 0.6196(15) 0.3485(16) 0.862(3) 0.0328 1.0000 Uiso . . .
H111 H 0.7487 0.3226 0.9580 0.0337 1.0000 Uiso R . .
H112 H 0.6904 0.3721 1.0292 0.0337 1.0000 Uiso R . .
H131 H 0.6969 0.2972 1.2171 0.0422 1.0000 Uiso R . .
H132 H 0.7614 0.2500 1.1600 0.0422 1.0000 Uiso R . .
H141 H 0.5801 0.2954 1.1126 0.0391 1.0000 Uiso R . .
H142 H 0.5689 0.2500 0.9823 0.0391 1.0000 Uiso R . .
H151 H 0.5611 0.4343 0.7115 0.0353 1.0000 Uiso R . .
H152 H 0.5753 0.4682 0.5767 0.0353 1.0000 Uiso R . .
H161 H 0.6036(14) 0.3520(15) 0.511(2) 0.0303 1.0000 Uiso . . .
H171 H 0.4896 0.3224 0.6563 0.0353 1.0000 Uiso R . .
H172 H 0.4867 0.3720 0.5313 0.0353 1.0000 Uiso R . .
H191 H 0.3945 0.2972 0.4389 0.0435 1.0000 Uiso R . .
H192 H 0.3865 0.2500 0.5657 0.0435 1.0000 Uiso R . .
H201 H 0.5085 0.2956 0.3224 0.0401 1.0000 Uiso R . .
H202 H 0.5759 0.2500 0.3782 0.0401 1.0000 Uiso R . .
H601 H 0.4681(19) 0.579(2) -0.019(2) 0.0770 1.0000 Uiso D . .
H602 H 0.5125(17) 0.5560(17) 0.088(3) 0.0770 1.0000 Uiso D . .
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'
Cd -0.8075 1.2024 19.2214 0.5946 17.6444 6.9089 4.4610 24.7008 1.6029 87.4825
5.0694 '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
0 0 1 0.100
0 0 -1 0.110
0 1 0 0.150
0 -1 0 0.180
-1 0 0 0.030
1 0 0 0.040
0 -1 -1 0.160
0 1 1 0.130
-4 0 -1 0.046
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
N4 5_555 Cd1 N4 . 83.03(9) yes
N16 5_555 Cd1 N4 . 136.34(6) yes
N10 5_555 Cd1 N4 . 134.71(6) yes
N16 5_555 Cd1 N10 . 136.90(6) yes
N10 5_555 Cd1 N10 . 82.96(8) yes
N4 . Cd1 N10 . 79.95(6) yes
N16 5_555 Cd1 N16 . 82.72(8) yes
N4 . Cd1 N16 . 81.22(6) yes
N10 . Cd1 N16 . 81.65(6) yes
H601 . O60 H602 . 108.3(17) no
Cd1 . N4 C3 . 114.08(13) yes
Cd1 . N4 C5 . 120.67(13) yes
C3 . N4 C5 . 107.78(16) yes
Cd1 . N4 H41 . 102.1(17) no
C3 . N4 H41 . 106.1(17) no
C5 . N4 H41 . 104.6(17) no
Cd1 . N10 C9 . 115.19(12) yes
Cd1 . N10 C11 . 119.85(13) yes
C9 . N10 C11 . 106.92(16) yes
Cd1 . N10 H101 . 99.1(19) no
C9 . N10 H101 . 105.6(19) no
C11 . N10 H101 . 108.8(19) no
Cd1 . N16 C15 . 114.43(12) yes
Cd1 . N16 C17 . 120.23(13) yes
C15 . N16 C17 . 107.24(16) yes
Cd1 . N16 H161 . 102.4(17) no
C15 . N16 H161 . 103.6(17) no
C17 . N16 H161 . 107.4(17) no
O51 . N50 O53 . 119.3(7) yes
O51 . N50 O52 . 121.0(7) yes
O53 . N50 O52 . 119.6(7) yes
O55 . N54 O56 . 118.6(8) yes
O55 . N54 O57 . 118.4(8) yes
O56 . N54 O57 . 123.0(9) yes
C2 . C1 H11 . 109.5 no
C2 . C1 H12 . 109.5 no
H11 . C1 H12 . 109.5 no
C2 . C1 H13 . 109.4 no
H11 . C1 H13 . 109.5 no
H12 . C1 H13 . 109.5 no
C1 . C2 C3 . 106.69(18) yes
C1 . C2 C9 . 106.57(18) yes
C3 . C2 C9 . 112.23(18) yes
C1 . C2 C15 . 106.16(19) yes
C3 . C2 C15 . 112.38(18) yes
C9 . C2 C15 . 112.27(18) yes
C2 . C3 N4 . 115.30(17) yes
C2 . C3 H31 . 108.0 no
N4 . C3 H31 . 108.0 no
C2 . C3 H32 . 108.0 no
N4 . C3 H32 . 108.0 no
H31 . C3 H32 . 109.5 no
N4 . C5 C6 . 116.19(19) yes
N4 . C5 H51 . 107.8 no
C6 . C5 H51 . 107.8 no
N4 . C5 H52 . 107.8 no
C6 . C5 H52 . 107.7 no
H51 . C5 H52 . 109.5 no
C5 . C6 C5 5_555 113.1(3) yes
C5 . C6 C7 . 106.27(16) yes
C5 5_555 C6 C7 . 106.27(16) yes
C5 . C6 C8 . 111.20(16) yes
C5 5_555 C6 C8 . 111.20(16) yes
C7 . C6 C8 . 108.5(3) yes
C6 . C7 H71 5_555 109.6 no
C6 . C7 H71 . 109.6 no
H71 5_555 C7 H71 . 109.1 no
C6 . C7 H72 . 109.3 no
H71 5_555 C7 H72 . 109.6 no
H71 . C7 H72 . 109.6 no
C6 . C8 H81 5_555 109.6 no
C6 . C8 H81 . 109.6 no
H81 5_555 C8 H81 . 103.9 no
C6 . C8 H82 . 109.3 no
H81 5_555 C8 H82 . 112.2 no
H81 . C8 H82 . 112.2 no
C2 . C9 N10 . 115.58(17) yes
C2 . C9 H91 . 107.9 no
N10 . C9 H91 . 108.0 no
C2 . C9 H92 . 107.9 no
N10 . C9 H92 . 107.9 no
H91 . C9 H92 . 109.5 no
N10 . C11 C12 . 116.13(18) yes
N10 . C11 H111 . 107.8 no
C12 . C11 H111 . 107.7 no
N10 . C11 H112 . 107.7 no
C12 . C11 H112 . 107.9 no
H111 . C11 H112 . 109.5 no
C11 . C12 C11 5_555 113.3(2) yes
C11 . C12 C13 . 106.00(16) yes
C11 5_555 C12 C13 . 106.00(16) yes
C11 . C12 C14 . 111.69(16) yes
C11 5_555 C12 C14 . 111.69(16) yes
C13 . C12 C14 . 107.7(3) yes
C12 . C13 H131 5_555 109.6 no
C12 . C13 H131 . 109.6 no
H131 5_555 C13 H131 . 109.2 no
C12 . C13 H132 . 109.2 no
H131 5_555 C13 H132 . 109.6 no
H131 . C13 H132 . 109.6 no
C12 . C14 H141 5_555 109.5 no
C12 . C14 H141 . 109.5 no
H141 5_555 C14 H141 . 103.1 no
C12 . C14 H142 . 109.5 no
H141 5_555 C14 H142 . 112.6 no
H141 . C14 H142 . 112.6 no
C2 . C15 N16 . 115.25(17) yes
C2 . C15 H151 . 108.1 no
N16 . C15 H151 . 108.1 no
C2 . C15 H152 . 108.0 no
N16 . C15 H152 . 107.9 no
H151 . C15 H152 . 109.5 no
N16 . C17 C18 . 116.27(19) yes
N16 . C17 H171 . 107.8 no
C18 . C17 H171 . 107.7 no
N16 . C17 H172 . 107.7 no
C18 . C17 H172 . 107.8 no
H171 . C17 H172 . 109.5 no
C17 5_555 C18 C17 . 113.1(2) yes
C17 5_555 C18 C19 . 106.11(16) yes
C17 . C18 C19 . 106.11(16) yes
C17 5_555 C18 C20 . 111.34(16) yes
C17 . C18 C20 . 111.34(16) yes
C19 . C18 C20 . 108.5(3) yes
C18 . C19 H191 5_555 109.4 no
C18 . C19 H191 . 109.4 no
H191 5_555 C19 H191 . 109.1 no
C18 . C19 H192 . 109.5 no
H191 5_555 C19 H192 . 109.7 no
H191 . C19 H192 . 109.7 no
C18 . C20 H201 5_555 109.7 no
C18 . C20 H201 . 109.7 no
H201 5_555 C20 H201 . 103.8 no
C18 . C20 H202 . 109.2 no
H201 5_555 C20 H202 . 112.2 no
H201 . C20 H202 . 112.2 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
Cd1 N4 . 2.4084(18) yes
Cd1 N10 . 2.3978(17) yes
Cd1 N16 . 2.4065(18) yes
O51 N50 . 1.243(7) yes
O52 N50 . 1.216(7) yes
O53 N50 . 1.219(8) yes
O55 N54 . 1.236(7) yes
O56 N54 . 1.233(7) yes
O57 N54 . 1.225(7) yes
O60 H601 . 0.898(18) no
O60 H602 . 0.890(18) no
N4 C3 . 1.489(3) yes
N4 C5 . 1.486(3) yes
N4 H41 . 0.88(3) no
N10 C9 . 1.490(3) yes
N10 C11 . 1.487(3) yes
N10 H101 . 0.82(3) no
N16 C15 . 1.494(3) yes
N16 C17 . 1.482(3) yes
N16 H161 . 0.86(3) no
C1 C2 . 1.541(3) yes
C1 H11 . 0.950 no
C1 H12 . 0.950 no
C1 H13 . 0.950 no
C2 C3 . 1.532(3) yes
C2 C9 . 1.538(3) yes
C2 C15 . 1.531(3) yes
C3 H31 . 0.950 no
C3 H32 . 0.950 no
C5 C6 . 1.526(3) yes
C5 H51 . 0.950 no
C5 H52 . 0.950 no
C6 C7 . 1.539(4) yes
C6 C8 . 1.540(4) yes
C7 H71 5_555 0.950 no
C7 H71 . 0.950 no
C7 H72 . 0.950 no
C8 H81 5_555 0.950 no
C8 H81 . 0.950 no
C8 H82 . 0.949 no
C9 H91 . 0.950 no
C9 H92 . 0.950 no
C11 C12 . 1.525(3) yes
C11 H111 . 0.950 no
C11 H112 . 0.950 no
C12 C13 . 1.551(4) yes
C12 C14 . 1.526(4) yes
C13 H131 5_555 0.950 no
C13 H131 . 0.950 no
C13 H132 . 0.950 no
C14 H141 5_555 0.950 no
C14 H141 . 0.950 no
C14 H142 . 0.948 no
C15 H151 . 0.950 no
C15 H152 . 0.950 no
C17 C18 . 1.524(3) yes
C17 H171 . 0.950 no
C17 H172 . 0.950 no
C18 C19 . 1.539(4) yes
C18 C20 . 1.530(4) yes
C19 H191 5_555 0.950 no
C19 H191 . 0.950 no
C19 H192 . 0.950 no
C20 H201 5_555 0.950 no
C20 H201 . 0.950 no
C20 H202 . 0.948 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 2.815(6) . no
O51 O60 2.960(6) 2_665 no
O51 C3 3.597(6) 7_664 no
O52 C9 3.386(6) 7_664 no
O52 N4 3.427(6) 7_664 no
O52 C17 3.539(6) 2_666 no
O52 C3 3.561(6) 7_664 no
O53 N16 3.21(1) . no
O53 C20 3.343(9) . no
O53 C15 3.48(1) . no
O55 O60 2.885(6) 2_665 no
O55 O60 3.023(7) . no
O55 C15 3.595(6) 2_666 no
O56 O60 3.11(1) . no
O56 N4 3.236(9) 7_664 no
O56 C3 3.37(1) 7_664 no
O56 C8 3.417(9) 7_664 no
O56 C5 3.51(1) 7_664 no
O57 C3 3.297(9) . no
O57 N16 3.319(9) . no
O57 C15 3.507(9) . no
O60 N10 3.036(3) 2_666 no
O60 C14 3.184(3) 6_656 no
O60 O60 3.379(5) 2_665 no
O60 C9 3.405(3) 2_666 no
O60 C15 3.497(3) 2_666 no
O60 N54 3.503(8) . no
O60 C8 3.580(3) 7_664 no
C14 C20 3.488(4) 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(2) 0.88(3) 2.57(3) 3.236(3) yes
N10 H101 O60 2_666 153(3) 0.82(3) 2.28(3) 3.035(3) yes
N16 H161 O53 . 149(2) 0.86(3) 2.44(3) 3.211(3) yes
N16 H161 O57 . 153(2) 0.86(3) 2.53(3) 3.318(3) yes
O60 H601 O51 2_665 151(3) 0.898(18) 2.14(3) 2.960(3) yes
O60 H601 O55 2_665 169(4) 0.898(18) 2.00(2) 2.885(3) yes
O60 H602 O51 . 165(4) 0.890(18) 1.94(2) 2.815(3) yes
O60 H602 O55 . 155(3) 0.890(18) 2.19(2) 3.023(3) yes
O60 H602 O56 . 137(3) 0.890(18) 2.39(3) 3.105(3) 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
Cd1 N4 C3 C2 . . . 35.9(2) no
Cd1 N4 C5 C6 . . . -55.4(2) no
Cd1 N4 C3 C2 5 5 5 -35.9(2) no
Cd1 N4 C5 C6 5 5 . 55.4(2) no
Cd1 N10 C9 C2 . . . 31.8(2) no
Cd1 N10 C11 C12 . . . -57.4(2) no
Cd1 N10 C9 C2 5 5 5 -31.8(2) no
Cd1 N10 C11 C12 5 5 . 57.4(2) no
Cd1 N16 C15 C2 . . . 34.5(2) no
Cd1 N16 C17 C18 . . . -56.7(2) no
Cd1 N16 C15 C2 5 5 5 -34.5(2) no
Cd1 N16 C17 C18 5 5 . 56.7(2) no
N4 Cd1 N4 C3 . 5 5 -161.2(1) no
N4 Cd1 N4 C5 . 5 5 -30.4(2) no
N4 Cd1 N10 C9 . . . 25.5(1) no
N4 Cd1 N10 C11 . . . -104.3(2) no
N4 Cd1 N10 C9 . 5 5 -95.1(2) no
N4 Cd1 N10 C11 . 5 5 34.7(2) no
N4 Cd1 N16 C15 . . . -58.5(1) no
N4 Cd1 N16 C17 . . . 171.6(2) no
N4 Cd1 N16 C15 . 5 5 128.6(1) no
N4 Cd1 N16 C17 . 5 5 -101.5(2) no
N4 C3 C2 C1 . . . 157.0(2) no
N4 C3 C2 C9 . . . 40.6(2) no
N4 C3 C2 C15 . . . -87.1(2) no
N4 C5 C6 C5 . . 5 72.3(3) no
N4 C5 C6 C7 . . . -171.5(2) no
N4 C5 C6 C8 . . . -53.6(3) no
N10 Cd1 N4 C3 . . . -61.0(1) no
N10 Cd1 N4 C5 . . . 168.2(2) no
N10 Cd1 N4 C3 . 5 5 130.4(1) no
N10 Cd1 N4 C5 . 5 5 -98.7(2) no
N10 Cd1 N10 C9 . 5 5 -163.4(1) no
N10 Cd1 N10 C11 . 5 5 -33.6(2) no
N10 Cd1 N16 C15 . . . 22.6(1) no
N10 Cd1 N16 C17 . . . -107.3(1) no
N10 Cd1 N16 C15 . 5 5 -92.8(1) no
N10 Cd1 N16 C17 . 5 5 37.1(2) no
N10 C9 C2 C1 . . . 159.4(2) no
N10 C9 C2 C3 . . . -84.2(2) no
N10 C9 C2 C15 . . . 43.6(3) no
N10 C11 C12 C11 . . 5 71.5(3) no
N10 C11 C12 C13 . . . -172.6(2) no
N10 C11 C12 C14 . . . -55.5(3) no
N16 Cd1 N4 C3 . . . 22.0(1) no
N16 Cd1 N4 C5 . . . -108.8(2) no
N16 Cd1 N4 C3 . 5 5 -91.7(1) no
N16 Cd1 N4 C5 . 5 5 39.1(2) no
N16 Cd1 N10 C9 . . . -57.0(1) no
N16 Cd1 N10 C11 . . . 173.2(2) no
N16 Cd1 N10 C9 . 5 5 126.8(1) no
N16 Cd1 N10 C11 . 5 5 -103.3(2) no
N16 Cd1 N16 C15 . 5 5 -162.3(1) no
N16 Cd1 N16 C17 . 5 5 -32.4(2) no
N16 C15 C2 C1 . . . 157.5(2) no
N16 C15 C2 C3 . . . 41.3(2) no
N16 C15 C2 C9 . . . -86.4(2) no
N16 C17 C18 C17 . . 5 71.8(3) no
N16 C17 C18 C19 . . . -172.3(2) no
N16 C17 C18 C20 . . . -54.4(3) no
C2 C3 N4 C5 . . . 172.8(2) no
C2 C9 N10 C11 . . . 167.7(2) no
C2 C15 N16 C17 . . . 170.6(2) no
C3 N4 C5 C6 . . . 171.1(2) no
C9 N10 C11 C12 . . . 169.2(2) no
C15 N16 C17 C18 . . . 170.3(2) no
