
# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global

_journal_coden_Cambridge         1350

loop_
_publ_author_name
'Catherine E Housecroft'
'Edwin C. Constable'
'Markus Neuburger'
'Jennifer A Zampese'
'Guoqi Zhang'

_publ_contact_author_name        'Catherine E Housecroft'
_publ_contact_author_email       CATHERINE.HOUSECROFT@UNIBAS.CH

_publ_section_title              
;
Adding the second dimension with cadmium:
two-dimensional sheets assembled from cadmium(II) and
4'-phenyl-4,2':6',4"-terpyridine and locked by pi-stacked
interactions
;

# Attachment 'Cd_network.cif'

data_gq60_2_123k
_database_code_depnum_ccdc_archive 'CCDC 728904'
_audit_creation_date             09-03-19
_audit_creation_method           CRYSTALS_ver_12.86

_oxford_structure_analysis_title 'gq60_2_123k_0m in P-1'
_chemical_name_systematic        ?
_chemical_melting_point          ?

#geom_extra_table_head_A
#;
#Table 2.
#Molecular parameters deviating most from MOGUL averages
#;
#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
#_geom_extra_tableA_col_4
#
#Parameter "Observed Value" "MOGUL Value" "MOGUL e.s.d"
#N5-C6-C4 129 124 "7 (\%)"
#C3-O10-C2 105 109 "2 (\%)"
#C6-O7 1.25 1.22 ".02 (\%A)"
#
# End of 'script/refcif-b.dat'
#end of refcif
_cell_length_a                   18.4826(9)
_cell_length_b                   19.7996(10)
_cell_length_c                   19.8862(10)
_cell_angle_alpha                98.040(2)
_cell_angle_beta                 106.870(2)
_cell_angle_gamma                108.149(2)
_cell_volume                     6402.0(6)

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

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'
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'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 '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'

_cell_formula_units_Z            6

# Given Formula = C44 H35 Cd1 Cl3 N8 O7
# Dc = 1.57 Fooo = 3060.00 Mu = 7.62 M = 3019.71
# Found Formula = C44 H35 Cd1 Cl3 N8 O7
# Dc = 1.57 FOOO = 3060.00 Mu = 7.62 M = 3019.71

_chemical_formula_sum            'C44 H35 Cd1 Cl3 N8 O7'
_chemical_formula_moiety         'C42 H30 Cd N8 O6, C H4 O, C H Cl3'
_chemical_compound_source        ?
_chemical_formula_weight         1006.57

_cell_measurement_reflns_used    9770
_cell_measurement_theta_min      3
_cell_measurement_theta_max      33
_cell_measurement_temperature    123

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.06
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_max          0.35

_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             3060
_exptl_absorpt_coefficient_mu    0.762

# Sheldrick geometric approximatio 0.87 0.96
# No experimental values of Tmin/max available
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.96
# For a Kappa CCD, set Tmin to 1.0 and
# Tmax to the ratio of max:min frame scales in scale_all.log
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      123
_diffrn_reflns_number            129398
_reflns_number_total             47649
_diffrn_reflns_av_R_equivalents  0.042
# Number of reflections with Friedels Law is 47649
# Number of reflections without Friedels Law is 0
# Theoretical number of reflections is about 49299

_diffrn_reflns_theta_min         1.337
_diffrn_reflns_theta_max         33.142
_diffrn_measured_fraction_theta_max 0.975

_diffrn_reflns_theta_full        25.188
_diffrn_measured_fraction_theta_full 0.977

_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       30
_reflns_limit_h_min              -28
_reflns_limit_h_max              26
_reflns_limit_k_min              -30
_reflns_limit_k_max              30
_reflns_limit_l_min              0
_reflns_limit_l_max              30

_oxford_diffrn_Wilson_B_factor   1.35
_oxford_diffrn_Wilson_scale      426.59

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -0.94
_refine_diff_density_max         1.08

# The current dictionary definitions do not cover the
# situation where the reflections used for refinement were
# selected by a user-defined sigma threshold

# The values actually used during refinement
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_reflns         29985
_refine_ls_number_restraints     0
_refine_ls_number_parameters     1706
_oxford_refine_ls_R_factor_ref   0.0387
_refine_ls_wR_factor_ref         0.0415
_refine_ls_goodness_of_fit_ref   1.0270
_refine_ls_shift/su_max          0.002576

# The values computed from all data
_oxford_reflns_number_all        47571
_refine_ls_R_factor_all          0.0628
_refine_ls_wR_factor_all         0.0733

# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                35722
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_gt          0.0458

# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration .

_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
0.263 0.253 0.107
;
# Insert your own references if required - in alphabetical order
_publ_section_references         
;
Altomare, A., Burla, M.C., Camalli, M., Cascarano, G.L., Giacovazzo, C.,
Guagliardi, A., Grazia, A., Moliterni, G., Polidori, G. & Spagna, R.
(1999). J. App. Cryst. 32, 115-119.

Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Nonius (1997-2001). COLLECT. Nonius BV, Delft, The Netherlands.

Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276,
edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326.
New York: Academic Press.

Prince, E.
Mathematical Techniques in Crystallography
and Materials Science
Springer-Verlag, New York, 1982.

Watkin D.J. (1994).
Acta Cryst, A50, 411-437.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint

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
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Cd1 Cd 1.0000 0.5000 1.0000 0.0137 1.0000 Uani S . . . . . .
Cd2 Cd 0.5000 0.5000 0.0000 0.0162 1.0000 Uani S . . . . . .
Cd3 Cd 0.991888(9) 0.844964(8) 0.669159(9) 0.0151 1.0000 Uani . . . . . . .
Cd4 Cd 0.507840(9) 0.169294(9) 0.322344(8) 0.0150 1.0000 Uani . . . . . . .
Cl1 Cl 0.21169(4) -0.09262(4) 0.48335(4) 0.0360 1.0000 Uani . . . . . . .
Cl2 Cl 0.27103(5) 0.04082(5) 0.43845(6) 0.0461 1.0000 Uani . . . . . . .
Cl3 Cl 0.33307(7) -0.07434(6) 0.41542(7) 0.0555 1.0000 Uani . . . . . . .
Cl4 Cl 0.23466(5) 0.40002(5) 0.12369(5) 0.0424 1.0000 Uani . . . . . . .
Cl5 Cl 0.15826(5) 0.40135(6) 0.23151(5) 0.0447 1.0000 Uani . . . . . . .
Cl6 Cl 0.29047(4) 0.34796(4) 0.25091(4) 0.0345 1.0000 Uani . . . . . . .
Cl7 Cl 0.71408(4) 0.31032(4) 0.06773(5) 0.0365 1.0000 Uani . . . . . . .
Cl8 Cl 0.83107(6) 0.23859(6) 0.08515(6) 0.0506 1.0000 Uani . . . . . . .
Cl9 Cl 0.76782(5) 0.26370(6) 0.19928(5) 0.0442 1.0000 Uani . . . . . . .
O1 O 1.04419(11) 0.48772(10) 0.89939(10) 0.0217 1.0000 Uani . . . . . . .
O2 O 1.02023(17) 0.57544(14) 0.85345(18) 0.0476 1.0000 Uani . . . . . . .
O3 O 1.10403(12) 0.53094(11) 0.82713(12) 0.0282 1.0000 Uani . . . . . . .
O4 O 0.50088(11) 0.39072(10) 0.03482(11) 0.0239 1.0000 Uani . . . . . . .
O5 O 0.51623(13) 0.28641(10) 0.02789(11) 0.0284 1.0000 Uani . . . . . . .
O6 O 0.57850(12) 0.36623(11) -0.02064(11) 0.0286 1.0000 Uani . . . . . . .
O7 O 0.95059(13) 0.85344(10) 0.77152(10) 0.0267 1.0000 Uani . . . . . . .
O8 O 0.98911(17) 0.77707(15) 0.82736(16) 0.0462 1.0000 Uani . . . . . . .
O9 O 0.89638(13) 0.81226(11) 0.84773(12) 0.0307 1.0000 Uani . . . . . . .
O10 O 1.00368(11) 0.87547(11) 0.56159(10) 0.0238 1.0000 Uani . . . . . . .
O11 O 1.07304(12) 0.81082(11) 0.53741(11) 0.0283 1.0000 Uani . . . . . . .
O12 O 1.02256(12) 0.86456(11) 0.45860(10) 0.0270 1.0000 Uani . . . . . . .
O13 O 0.54609(13) 0.06530(10) 0.31858(11) 0.0282 1.0000 Uani . . . . . . .
O14 O 0.60526(14) -0.00598(14) 0.36147(12) 0.0363 1.0000 Uani . . . . . . .
O15 O 0.5154(2) 0.0136(2) 0.40032(18) 0.0611 1.0000 Uani . . . . . . .
O16 O 0.49763(12) 0.27339(11) 0.28209(11) 0.0265 1.0000 Uani . . . . . . .
O17 O 0.47789(13) 0.37569(11) 0.29173(12) 0.0291 1.0000 Uani . . . . . . .
O18 O 0.42877(13) 0.29730(12) 0.34792(12) 0.0333 1.0000 Uani . . . . . . .
O54 O 0.87164(16) 0.88775(13) 0.40434(14) 0.0410 1.0000 Uani . . . . . . .
O55 O 0.35811(16) 0.23255(15) 0.04413(14) 0.0455 1.0000 Uani . . . . . . .
O56 O 0.62840(16) 0.42871(13) 0.26670(14) 0.0429 1.0000 Uani . . . . . . .
N1 N 0.86187(11) 0.46332(10) 0.92419(11) 0.0166 1.0000 Uani . . . . . . .
N2 N 0.60994(11) 0.30745(11) 0.71062(10) 0.0163 1.0000 Uani . . . . . . .
N3 N 0.52254(12) 0.19766(12) 0.44357(11) 0.0207 1.0000 Uani . . . . . . .
N4 N 0.64492(11) 0.56280(11) 0.04044(11) 0.0180 1.0000 Uani . . . . . . .
N5 N 0.90551(11) 0.76535(10) 0.19691(11) 0.0166 1.0000 Uani . . . . . . .
N6 N 0.99819(11) 1.03410(10) 0.30296(11) 0.0168 1.0000 Uani . . . . . . .
N7 N 0.97867(12) 0.72377(10) 0.64383(11) 0.0193 1.0000 Uani . . . . . . .
N8 N 0.89943(11) 0.45841(10) 0.52904(10) 0.0149 1.0000 Uani . . . . . . .
N9 N 0.65180(12) 0.24367(11) 0.36298(12) 0.0197 1.0000 Uani . . . . . . .
N10 N 0.84913(12) 0.80162(11) 0.59703(11) 0.0191 1.0000 Uani . . . . . . .
N11 N 0.59789(11) 0.63762(11) 0.38662(11) 0.0168 1.0000 Uani . . . . . . .
N12 N 0.50825(12) 0.53462(11) 0.11834(11) 0.0189 1.0000 Uani . . . . . . .
N13 N 0.36709(12) 0.10119(11) 0.28643(12) 0.0202 1.0000 Uani . . . . . . .
N14 N 0.10690(11) -0.10798(10) 0.13795(11) 0.0163 1.0000 Uani . . . . . . .
N15 N 0.01755(12) -0.37572(10) 0.02484(11) 0.0172 1.0000 Uani . . . . . . .
N16 N 0.49724(12) 0.13454(11) 0.20203(10) 0.0172 1.0000 Uani . . . . . . .
N17 N 0.39783(11) 0.02801(11) -0.06564(10) 0.0164 1.0000 Uani . . . . . . .
N18 N 0.13250(12) -0.11736(11) -0.26638(11) 0.0188 1.0000 Uani . . . . . . .
N21 N 1.05695(12) 0.53303(11) 0.86046(12) 0.0201 1.0000 Uani . . . . . . .
N22 N 0.53228(12) 0.34722(11) 0.01345(11) 0.0181 1.0000 Uani . . . . . . .
N23 N 0.94465(13) 0.81239(11) 0.81475(12) 0.0205 1.0000 Uani . . . . . . .
N24 N 1.03358(12) 0.84976(11) 0.51882(11) 0.0184 1.0000 Uani . . . . . . .
N25 N 0.55676(13) 0.02552(12) 0.36229(12) 0.0226 1.0000 Uani . . . . . . .
N26 N 0.46737(12) 0.31577(11) 0.30770(11) 0.0199 1.0000 Uani . . . . . . .
C1 C 0.76148(13) 0.40733(13) 0.80417(12) 0.0194 1.0000 Uani . . . . . . .
C2 C 0.84029(13) 0.44961(13) 0.85157(13) 0.0187 1.0000 Uani . . . . . . .
C3 C 0.80285(15) 0.43727(17) 0.95035(14) 0.0269 1.0000 Uani . . . . . . .
C4 C 0.72245(15) 0.39485(18) 0.90673(14) 0.0286 1.0000 Uani . . . . . . .
C5 C 0.70078(13) 0.37728(12) 0.83127(12) 0.0161 1.0000 Uani . . . . . . .
C6 C 0.61806(13) 0.32594(12) 0.78102(12) 0.0153 1.0000 Uani . . . . . . .
C7 C 0.55561(13) 0.29743(12) 0.80649(13) 0.0172 1.0000 Uani . . . . . . .
C8 C 0.48059(13) 0.24536(12) 0.75855(12) 0.0170 1.0000 Uani . . . . . . .
C9 C 0.47307(13) 0.22415(13) 0.68601(12) 0.0185 1.0000 Uani . . . . . . .
C10 C 0.53830(13) 0.25691(12) 0.66481(12) 0.0177 1.0000 Uani . . . . . . .
C11 C 0.53256(13) 0.23501(12) 0.58805(12) 0.0173 1.0000 Uani . . . . . . .
C12 C 0.48587(18) 0.16430(15) 0.54405(15) 0.0311 1.0000 Uani . . . . . . .
C13 C 0.48310(18) 0.14802(16) 0.47267(15) 0.0301 1.0000 Uani . . . . . . .
C14 C 0.56877(14) 0.26577(12) 0.48660(12) 0.0178 1.0000 Uani . . . . . . .
C15 C 0.57563(13) 0.28590(12) 0.55845(12) 0.0163 1.0000 Uani . . . . . . .
C16 C 0.41270(13) 0.21310(12) 0.78392(12) 0.0177 1.0000 Uani . . . . . . .
C17 C 0.42903(14) 0.20978(13) 0.85635(13) 0.0187 1.0000 Uani . . . . . . .
C18 C 0.36632(15) 0.17844(14) 0.88042(14) 0.0219 1.0000 Uani . . . . . . .
C19 C 0.28602(16) 0.15087(16) 0.83293(16) 0.0284 1.0000 Uani . . . . . . .
C20 C 0.26833(15) 0.15512(18) 0.76091(16) 0.0304 1.0000 Uani . . . . . . .
C21 C 0.33143(14) 0.18557(16) 0.73631(15) 0.0256 1.0000 Uani . . . . . . .
C22 C 0.77570(14) 0.57094(13) 0.11845(15) 0.0227 1.0000 Uani . . . . . . .
C23 C 0.69459(14) 0.53171(13) 0.07517(14) 0.0221 1.0000 Uani . . . . . . .
C24 C 0.67775(14) 0.63530(13) 0.04640(14) 0.0219 1.0000 Uani . . . . . . .
C25 C 0.75821(14) 0.67840(13) 0.08831(14) 0.0223 1.0000 Uani . . . . . . .
C26 C 0.80852(13) 0.64635(11) 0.12687(13) 0.0167 1.0000 Uani . . . . . . .
C27 C 0.89172(13) 0.69352(12) 0.17831(12) 0.0164 1.0000 Uani . . . . . . .
C28 C 0.94995(13) 0.66395(11) 0.20731(12) 0.0164 1.0000 Uani . . . . . . .
C29 C 1.02485(13) 0.71029(12) 0.26065(12) 0.0160 1.0000 Uani . . . . . . .
C30 C 1.03683(13) 0.78466(12) 0.28168(12) 0.0159 1.0000 Uani . . . . . . .
C31 C 0.97655(13) 0.80953(11) 0.24801(12) 0.0148 1.0000 Uani . . . . . . .
C32 C 0.98626(13) 0.88807(11) 0.26823(12) 0.0152 1.0000 Uani . . . . . . .
C33 C 0.93218(14) 0.91281(13) 0.22425(14) 0.0216 1.0000 Uani . . . . . . .
C34 C 0.94031(15) 0.98557(13) 0.24313(14) 0.0230 1.0000 Uani . . . . . . .
C35 C 1.04998(17) 1.01036(13) 0.34540(16) 0.0292 1.0000 Uani . . . . . . .
C36 C 1.04655(17) 0.93862(14) 0.33062(16) 0.0308 1.0000 Uani . . . . . . .
C37 C 1.08878(13) 0.68240(12) 0.29422(12) 0.0165 1.0000 Uani . . . . . . .
C38 C 1.16866(14) 0.73059(14) 0.33447(15) 0.0245 1.0000 Uani . . . . . . .
C39 C 1.22741(16) 0.70497(16) 0.36958(17) 0.0294 1.0000 Uani . . . . . . .
C40 C 1.20789(16) 0.63043(15) 0.36451(15) 0.0252 1.0000 Uani . . . . . . .
C41 C 1.12952(15) 0.58150(14) 0.32286(14) 0.0212 1.0000 Uani . . . . . . .
C42 C 1.07006(14) 0.60731(12) 0.28827(13) 0.0176 1.0000 Uani . . . . . . .
C43 C 0.93093(13) 0.60992(12) 0.55497(12) 0.0156 1.0000 Uani . . . . . . .
C44 C 0.93558(13) 0.68102(12) 0.57588(12) 0.0171 1.0000 Uani . . . . . . .
C45 C 1.01779(16) 0.69500(13) 0.69289(14) 0.0248 1.0000 Uani . . . . . . .
C46 C 1.01711(16) 0.62421(14) 0.67566(14) 0.0247 1.0000 Uani . . . . . . .
C47 C 0.97334(13) 0.58031(12) 0.60488(12) 0.0158 1.0000 Uani . . . . . . .
C48 C 0.96893(13) 0.50402(11) 0.58210(12) 0.0156 1.0000 Uani . . . . . . .
C49 C 1.03249(13) 0.48237(12) 0.61553(12) 0.0167 1.0000 Uani . . . . . . .
C50 C 1.02513(13) 0.40947(12) 0.59351(12) 0.0150 1.0000 Uani . . . . . . .
C51 C 0.95182(13) 0.36195(12) 0.53913(12) 0.0162 1.0000 Uani . . . . . . .
C52 C 0.89082(12) 0.38754(11) 0.50950(12) 0.0141 1.0000 Uani . . . . . . .
C53 C 0.81022(12) 0.33684(12) 0.45560(12) 0.0153 1.0000 Uani . . . . . . .
C54 C 0.78361(14) 0.26122(13) 0.44643(16) 0.0241 1.0000 Uani . . . . . . .
C55 C 0.70486(15) 0.21729(13) 0.40024(16) 0.0253 1.0000 Uani . . . . . . .
C56 C 0.67870(14) 0.31622(13) 0.36895(13) 0.0215 1.0000 Uani . . . . . . .
C57 C 0.75639(14) 0.36432(12) 0.41440(13) 0.0197 1.0000 Uani . . . . . . .
C58 C 1.09094(13) 0.38342(12) 0.62582(12) 0.0165 1.0000 Uani . . . . . . .
C59 C 1.17213(14) 0.43181(13) 0.65958(15) 0.0229 1.0000 Uani . . . . . . .
C60 C 1.23291(15) 0.40608(15) 0.69065(17) 0.0287 1.0000 Uani . . . . . . .
C61 C 1.21287(16) 0.33167(15) 0.68841(17) 0.0286 1.0000 Uani . . . . . . .
C62 C 1.13269(15) 0.28288(14) 0.65374(14) 0.0222 1.0000 Uani . . . . . . .
C63 C 1.07255(14) 0.30877(13) 0.62285(13) 0.0185 1.0000 Uani . . . . . . .
C64 C 0.71635(15) 0.71678(17) 0.58152(14) 0.0271 1.0000 Uani . . . . . . .
C65 C 0.79545(15) 0.76321(16) 0.62388(14) 0.0266 1.0000 Uani . . . . . . .
C66 C 0.82183(14) 0.79598(13) 0.52523(14) 0.0226 1.0000 Uani . . . . . . .
C67 C 0.74359(14) 0.75083(14) 0.47865(13) 0.0220 1.0000 Uani . . . . . . .
C68 C 0.68960(13) 0.70866(12) 0.50654(13) 0.0172 1.0000 Uani . . . . . . .
C69 C 0.60795(13) 0.65540(12) 0.45697(12) 0.0170 1.0000 Uani . . . . . . .
C70 C 0.54714(13) 0.62452(12) 0.48438(13) 0.0175 1.0000 Uani . . . . . . .
C71 C 0.47298(13) 0.57035(12) 0.43706(13) 0.0164 1.0000 Uani . . . . . . .
C72 C 0.46430(13) 0.54994(12) 0.36452(13) 0.0175 1.0000 Uani . . . . . . .
C73 C 0.52722(13) 0.58527(12) 0.34120(12) 0.0164 1.0000 Uani . . . . . . .
C74 C 0.51934(13) 0.56629(12) 0.26368(12) 0.0162 1.0000 Uani . . . . . . .
C75 C 0.57279(14) 0.61358(13) 0.23884(13) 0.0195 1.0000 Uani . . . . . . .
C76 C 0.56507(14) 0.59609(13) 0.16666(13) 0.0201 1.0000 Uani . . . . . . .
C77 C 0.45710(16) 0.48911(15) 0.14267(14) 0.0270 1.0000 Uani . . . . . . .
C78 C 0.46050(15) 0.50235(14) 0.21371(13) 0.0239 1.0000 Uani . . . . . . .
C79 C 0.40681(13) 0.53632(12) 0.46356(13) 0.0175 1.0000 Uani . . . . . . .
C80 C 0.42303(14) 0.54048(13) 0.53765(13) 0.0192 1.0000 Uani . . . . . . .
C81 C 0.36124(15) 0.50739(14) 0.56297(15) 0.0233 1.0000 Uani . . . . . . .
C82 C 0.28251(16) 0.46925(16) 0.51344(16) 0.0284 1.0000 Uani . . . . . . .
C83 C 0.26503(16) 0.46573(17) 0.44024(16) 0.0312 1.0000 Uani . . . . . . .
C84 C 0.32661(14) 0.49933(15) 0.41525(15) 0.0247 1.0000 Uani . . . . . . .
C85 C 0.22972(15) 0.08886(13) 0.21968(17) 0.0274 1.0000 Uani . . . . . . .
C86 C 0.31143(15) 0.13037(14) 0.25903(17) 0.0282 1.0000 Uani . . . . . . .
C87 C 0.33964(14) 0.02780(13) 0.27699(13) 0.0198 1.0000 Uani . . . . . . .
C88 C 0.25895(14) -0.01757(12) 0.23780(14) 0.0194 1.0000 Uani . . . . . . .
C89 C 0.20246(13) 0.01208(12) 0.20657(13) 0.0171 1.0000 Uani . . . . . . .
C90 C 0.11817(13) -0.03674(11) 0.15823(12) 0.0154 1.0000 Uani . . . . . . .
C91 C 0.05682(13) -0.00953(12) 0.13247(13) 0.0182 1.0000 Uani . . . . . . .
C92 C -0.01843(13) -0.05714(12) 0.08148(13) 0.0172 1.0000 Uani . . . . . . .
C93 C -0.02861(14) -0.13065(12) 0.05850(13) 0.0188 1.0000 Uani . . . . . . .
C94 C 0.03502(13) -0.15340(11) 0.08831(13) 0.0162 1.0000 Uani . . . . . . .
C95 C 0.02779(13) -0.23047(11) 0.06504(12) 0.0157 1.0000 Uani . . . . . . .
C96 C 0.06853(14) -0.26114(12) 0.11479(12) 0.0171 1.0000 Uani . . . . . . .
C97 C 0.06092(14) -0.33352(12) 0.09313(12) 0.0181 1.0000 Uani . . . . . . .
C98 C -0.01947(16) -0.34512(13) -0.02360(14) 0.0231 1.0000 Uani . . . . . . .
C99 C -0.01668(16) -0.27375(13) -0.00598(14) 0.0234 1.0000 Uani . . . . . . .
C100 C -0.08516(13) -0.03113(12) 0.05056(13) 0.0183 1.0000 Uani . . . . . . .
C101 C -0.16651(14) -0.07877(14) 0.02243(16) 0.0246 1.0000 Uani . . . . . . .
C102 C -0.22791(16) -0.05451(16) -0.00990(18) 0.0295 1.0000 Uani . . . . . . .
C103 C -0.20843(16) 0.01839(16) -0.01384(16) 0.0259 1.0000 Uani . . . . . . .
C104 C -0.12789(15) 0.06692(14) 0.01598(14) 0.0216 1.0000 Uani . . . . . . .
C105 C -0.06643(15) 0.04272(13) 0.04802(14) 0.0193 1.0000 Uani . . . . . . .
C106 C 0.54253(15) 0.16213(14) 0.10405(13) 0.0233 1.0000 Uani . . . . . . .
C107 C 0.54755(15) 0.17806(14) 0.17586(13) 0.0236 1.0000 Uani . . . . . . .
C108 C 0.43949(14) 0.07261(13) 0.15564(13) 0.0196 1.0000 Uani . . . . . . .
C109 C 0.43007(14) 0.05253(12) 0.08327(12) 0.0182 1.0000 Uani . . . . . . .
C110 C 0.48193(13) 0.09795(12) 0.05598(11) 0.0145 1.0000 Uani . . . . . . .
C111 C 0.47101(13) 0.07762(12) -0.02229(11) 0.0152 1.0000 Uani . . . . . . .
C112 C 0.53243(13) 0.10901(13) -0.04772(12) 0.0174 1.0000 Uani . . . . . . .
C113 C 0.52000(13) 0.08707(12) -0.12176(12) 0.0159 1.0000 Uani . . . . . . .
C114 C 0.44320(13) 0.03523(13) -0.16729(12) 0.0173 1.0000 Uani . . . . . . .
C115 C 0.38388(13) 0.00867(12) -0.13709(12) 0.0154 1.0000 Uani . . . . . . .
C116 C 0.29801(13) -0.03903(13) -0.18342(12) 0.0167 1.0000 Uani . . . . . . .
C117 C 0.24233(14) -0.06616(14) -0.15102(13) 0.0206 1.0000 Uani . . . . . . .
C118 C 0.16085(14) -0.10496(13) -0.19364(13) 0.0205 1.0000 Uani . . . . . . .
C119 C 0.18749(16) -0.09412(18) -0.29795(14) 0.0293 1.0000 Uani . . . . . . .
C120 C 0.27010(16) -0.05460(18) -0.25929(14) 0.0302 1.0000 Uani . . . . . . .
C121 C 0.58506(14) 0.11901(13) -0.15035(13) 0.0184 1.0000 Uani . . . . . . .
C122 C 0.56637(15) 0.11883(13) -0.22389(13) 0.0198 1.0000 Uani . . . . . . .
C123 C 0.62750(17) 0.15152(14) -0.24977(15) 0.0237 1.0000 Uani . . . . . . .
C124 C 0.70768(17) 0.18595(16) -0.20274(16) 0.0282 1.0000 Uani . . . . . . .
C125 C 0.72712(17) 0.18580(19) -0.12961(18) 0.0348 1.0000 Uani . . . . . . .
C126 C 0.66666(15) 0.15203(17) -0.10413(15) 0.0275 1.0000 Uani . . . . . . .
C151 C 0.29633(17) -0.02938(17) 0.47345(16) 0.0310 1.0000 Uani . . . . . . .
C152 C 0.20537(16) 0.35459(15) 0.18732(16) 0.0297 1.0000 Uani . . . . . . .
C153 C 0.79630(16) 0.29804(16) 0.13006(17) 0.0310 1.0000 Uani . . . . . . .
C154 C 0.8655(3) 0.9533(2) 0.4299(2) 0.0516 1.0000 Uani . . . . . . .
C155 C 0.3550(3) 0.2553(3) 0.1116(2) 0.0598 1.0000 Uani . . . . . . .
C156 C 0.6380(3) 0.3996(2) 0.2039(2) 0.0526 1.0000 Uani . . . . . . .
H11 H 0.7489 0.4001 0.7542 0.0230 1.0000 Uiso R . . . . . .
H21 H 0.8805 0.4684 0.8321 0.0239 1.0000 Uiso R . . . . . .
H31 H 0.8168 0.4473 1.0009 0.0330 1.0000 Uiso R . . . . . .
H41 H 0.6835 0.3786 0.9278 0.0301 1.0000 Uiso R . . . . . .
H71 H 0.5635 0.3134 0.8551 0.0220 1.0000 Uiso R . . . . . .
H91 H 0.4248 0.1886 0.6527 0.0207 1.0000 Uiso R . . . . . .
H121 H 0.4571 0.1277 0.5617 0.0329 1.0000 Uiso R . . . . . .
H131 H 0.4523 0.1010 0.4433 0.0332 1.0000 Uiso R . . . . . .
H141 H 0.5968 0.3006 0.4670 0.0241 1.0000 Uiso R . . . . . .
H151 H 0.6091 0.3328 0.5867 0.0211 1.0000 Uiso R . . . . . .
H171 H 0.4826 0.2295 0.8891 0.0236 1.0000 Uiso R . . . . . .
H181 H 0.3782 0.1759 0.9286 0.0280 1.0000 Uiso R . . . . . .
H191 H 0.2436 0.1301 0.8486 0.0340 1.0000 Uiso R . . . . . .
H201 H 0.2147 0.1368 0.7294 0.0358 1.0000 Uiso R . . . . . .
H211 H 0.3197 0.1879 0.6878 0.0302 1.0000 Uiso R . . . . . .
H221 H 0.8083 0.5472 0.1411 0.0261 1.0000 Uiso R . . . . . .
H231 H 0.6729 0.4813 0.0705 0.0252 1.0000 Uiso R . . . . . .
H241 H 0.6448 0.6574 0.0210 0.0260 1.0000 Uiso R . . . . . .
H251 H 0.7788 0.7283 0.0899 0.0271 1.0000 Uiso R . . . . . .
H281 H 0.9387 0.6140 0.1916 0.0202 1.0000 Uiso R . . . . . .
H301 H 1.0849 0.8177 0.3173 0.0202 1.0000 Uiso R . . . . . .
H331 H 0.8901 0.8810 0.1828 0.0254 1.0000 Uiso R . . . . . .
H341 H 0.9040 1.0010 0.2128 0.0270 1.0000 Uiso R . . . . . .
H351 H 1.0899 1.0433 0.3876 0.0309 1.0000 Uiso R . . . . . .
H361 H 1.0848 0.9252 0.3616 0.0314 1.0000 Uiso R . . . . . .
H381 H 1.1828 0.7804 0.3376 0.0304 1.0000 Uiso R . . . . . .
H391 H 1.2802 0.7379 0.3961 0.0346 1.0000 Uiso R . . . . . .
H401 H 1.2470 0.6132 0.3886 0.0378 1.0000 Uiso R . . . . . .
H411 H 1.1165 0.5312 0.3184 0.0308 1.0000 Uiso R . . . . . .
H421 H 1.0173 0.5743 0.2623 0.0251 1.0000 Uiso R . . . . . .
H431 H 0.8994 0.5815 0.5081 0.0208 1.0000 Uiso R . . . . . .
H441 H 0.9072 0.6997 0.5420 0.0233 1.0000 Uiso R . . . . . .
H451 H 1.0475 0.7239 0.7402 0.0292 1.0000 Uiso R . . . . . .
H461 H 1.0460 0.6062 0.7104 0.0291 1.0000 Uiso R . . . . . .
H491 H 1.0792 0.5162 0.6519 0.0199 1.0000 Uiso R . . . . . .
H511 H 0.9441 0.3127 0.5229 0.0208 1.0000 Uiso R . . . . . .
H541 H 0.8185 0.2400 0.4708 0.0290 1.0000 Uiso R . . . . . .
H551 H 0.6874 0.1666 0.3949 0.0281 1.0000 Uiso R . . . . . .
H561 H 0.6435 0.3353 0.3413 0.0271 1.0000 Uiso R . . . . . .
H571 H 0.7723 0.4147 0.4172 0.0242 1.0000 Uiso R . . . . . .
H591 H 1.1854 0.4813 0.6599 0.0279 1.0000 Uiso R . . . . . .
H601 H 1.2867 0.4384 0.7143 0.0340 1.0000 Uiso R . . . . . .
H611 H 1.2530 0.3146 0.7099 0.0373 1.0000 Uiso R . . . . . .
H621 H 1.1192 0.2330 0.6512 0.0324 1.0000 Uiso R . . . . . .
H631 H 1.0189 0.2760 0.6006 0.0225 1.0000 Uiso R . . . . . .
H641 H 0.6812 0.6900 0.6022 0.0322 1.0000 Uiso R . . . . . .
H651 H 0.8123 0.7687 0.6743 0.0325 1.0000 Uiso R . . . . . .
H661 H 0.8577 0.8234 0.5058 0.0260 1.0000 Uiso R . . . . . .
H671 H 0.7275 0.7483 0.4295 0.0269 1.0000 Uiso R . . . . . .
H701 H 0.5562 0.6394 0.5336 0.0233 1.0000 Uiso R . . . . . .
H721 H 0.4172 0.5132 0.3315 0.0240 1.0000 Uiso R . . . . . .
H751 H 0.6136 0.6565 0.2712 0.0262 1.0000 Uiso R . . . . . .
H761 H 0.6013 0.6284 0.1506 0.0271 1.0000 Uiso R . . . . . .
H771 H 0.4171 0.4462 0.1095 0.0310 1.0000 Uiso R . . . . . .
H781 H 0.4232 0.4690 0.2278 0.0272 1.0000 Uiso R . . . . . .
H801 H 0.4756 0.5663 0.5707 0.0270 1.0000 Uiso R . . . . . .
H811 H 0.3727 0.5102 0.6123 0.0340 1.0000 Uiso R . . . . . .
H821 H 0.2410 0.4460 0.5293 0.0360 1.0000 Uiso R . . . . . .
H831 H 0.2120 0.4413 0.4074 0.0380 1.0000 Uiso R . . . . . .
H841 H 0.3140 0.4968 0.3661 0.0298 1.0000 Uiso R . . . . . .
H851 H 0.1934 0.1115 0.2024 0.0301 1.0000 Uiso R . . . . . .
H861 H 0.3296 0.1812 0.2666 0.0332 1.0000 Uiso R . . . . . .
H871 H 0.3768 0.0070 0.2976 0.0251 1.0000 Uiso R . . . . . .
H881 H 0.2428 -0.0678 0.2321 0.0242 1.0000 Uiso R . . . . . .
H911 H 0.0661 0.0397 0.1493 0.0218 1.0000 Uiso R . . . . . .
H931 H -0.0771 -0.1644 0.0239 0.0240 1.0000 Uiso R . . . . . .
H961 H 0.1007 -0.2328 0.1617 0.0232 1.0000 Uiso R . . . . . .
H971 H 0.0870 -0.3540 0.1272 0.0231 1.0000 Uiso R . . . . . .
H981 H -0.0483 -0.3730 -0.0715 0.0270 1.0000 Uiso R . . . . . .
H991 H -0.0446 -0.2543 -0.0408 0.0282 1.0000 Uiso R . . . . . .
H1011 H -0.1803 -0.1274 0.0246 0.0310 1.0000 Uiso R . . . . . .
H1021 H -0.2821 -0.0866 -0.0278 0.0357 1.0000 Uiso R . . . . . .
H1031 H -0.2494 0.0340 -0.0370 0.0367 1.0000 Uiso R . . . . . .
H1041 H -0.1151 0.1154 0.0139 0.0311 1.0000 Uiso R . . . . . .
H1051 H -0.0129 0.0756 0.0682 0.0270 1.0000 Uiso R . . . . . .
H1061 H 0.5785 0.1944 0.0881 0.0252 1.0000 Uiso R . . . . . .
H1071 H 0.5887 0.2206 0.2080 0.0251 1.0000 Uiso R . . . . . .
H1081 H 0.4041 0.0414 0.1728 0.0242 1.0000 Uiso R . . . . . .
H1091 H 0.3891 0.0094 0.0532 0.0210 1.0000 Uiso R . . . . . .
H1121 H 0.5815 0.1441 -0.0160 0.0208 1.0000 Uiso R . . . . . .
H1141 H 0.4316 0.0193 -0.2164 0.0220 1.0000 Uiso R . . . . . .
H1171 H 0.2593 -0.0592 -0.1009 0.0251 1.0000 Uiso R . . . . . .
H1181 H 0.1237 -0.1239 -0.1712 0.0250 1.0000 Uiso R . . . . . .
H1191 H 0.1694 -0.1048 -0.3486 0.0311 1.0000 Uiso R . . . . . .
H1201 H 0.3058 -0.0375 -0.2831 0.0340 1.0000 Uiso R . . . . . .
H1221 H 0.5125 0.0965 -0.2552 0.0276 1.0000 Uiso R . . . . . .
H1231 H 0.6144 0.1497 -0.2989 0.0360 1.0000 Uiso R . . . . . .
H1241 H 0.7480 0.2097 -0.2200 0.0402 1.0000 Uiso R . . . . . .
H1251 H 0.7808 0.2083 -0.0980 0.0439 1.0000 Uiso R . . . . . .
H1261 H 0.6810 0.1514 -0.0558 0.0343 1.0000 Uiso R . . . . . .
H1511 H 0.3394 -0.0072 0.5215 0.0380 1.0000 Uiso R . . . . . .
H1521 H 0.1661 0.3045 0.1613 0.0360 1.0000 Uiso R . . . . . .
H1531 H 0.8408 0.3462 0.1523 0.0369 1.0000 Uiso R . . . . . .
H1541 H 0.8118 0.9509 0.4060 0.0676 1.0000 Uiso R . . . . . .
H1542 H 0.9033 0.9919 0.4198 0.0676 1.0000 Uiso R . . . . . .
H1543 H 0.8770 0.9625 0.4808 0.0676 1.0000 Uiso R . . . . . .
H1 H 0.9180 0.8899 0.4249 0.0523 1.0000 Uiso R . . . . . .
H1551 H 0.3010 0.2348 0.1112 0.0808 1.0000 Uiso R . . . . . .
H1552 H 0.3735 0.3074 0.1253 0.0808 1.0000 Uiso R . . . . . .
H1553 H 0.3897 0.2392 0.1456 0.0808 1.0000 Uiso R . . . . . .
H2 H 0.4047 0.2502 0.0446 0.0559 1.0000 Uiso R . . . . . .
H1561 H 0.6917 0.4252 0.2056 0.0679 1.0000 Uiso R . . . . . .
H1562 H 0.6301 0.3495 0.2021 0.0679 1.0000 Uiso R . . . . . .
H1563 H 0.5997 0.4027 0.1618 0.0679 1.0000 Uiso R . . . . . .
H3 H 0.5821 0.4066 0.2652 0.0556 1.0000 Uiso R . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.05340(3)

loop_
_oxford_twin_element_scale_factors
0.8164(6)
0.1836(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 . O1 2_767 2.3801(19) yes
Cd1 . N1 2_767 2.3713(18) yes
Cd1 . N15 1_666 2.3396(19) yes
Cd1 . N15 2_656 2.3396(19) yes
Cd1 . O1 . 2.3801(19) yes
Cd1 . N1 . 2.3713(18) yes
Cd2 . N4 2_665 2.4005(19) yes
Cd2 . O4 2_665 2.3656(19) yes
Cd2 . N12 2_665 2.304(2) yes
Cd2 . O4 . 2.3656(19) yes
Cd2 . N4 . 2.4005(19) yes
Cd2 . N12 . 2.304(2) yes
Cd3 . N18 1_666 2.3548(19) yes
Cd3 . N6 2_776 2.3175(19) yes
Cd3 . O7 . 2.375(2) yes
Cd3 . O10 . 2.3533(19) yes
Cd3 . N7 . 2.302(2) yes
Cd3 . N10 . 2.4091(19) yes
Cd4 . O13 . 2.375(2) yes
Cd4 . O16 . 2.354(2) yes
Cd4 . N3 . 2.312(2) yes
Cd4 . N9 . 2.4248(19) yes
Cd4 . N13 . 2.3586(19) yes
Cd4 . N16 . 2.328(2) yes
Cl1 . C151 . 1.755(3) yes
Cl2 . C151 . 1.767(3) yes
Cl3 . C151 . 1.769(4) yes
Cl4 . C152 . 1.765(3) yes
Cl5 . C152 . 1.763(3) yes
Cl6 . C152 . 1.764(3) yes
Cl7 . C153 . 1.768(3) yes
Cl8 . C153 . 1.763(4) yes
Cl9 . C153 . 1.759(3) yes
O1 . N21 . 1.276(3) yes
O2 . N21 . 1.232(3) yes
O3 . N21 . 1.244(3) yes
O4 . N22 . 1.269(3) yes
O5 . N22 . 1.242(3) yes
O6 . N22 . 1.240(3) yes
O7 . N23 . 1.267(3) yes
O8 . N23 . 1.231(3) yes
O9 . N23 . 1.251(3) yes
O10 . N24 . 1.271(3) yes
O11 . N24 . 1.240(3) yes
O12 . N24 . 1.247(3) yes
O13 . N25 . 1.266(3) yes
O14 . N25 . 1.244(3) yes
O15 . N25 . 1.219(3) yes
O16 . N26 . 1.271(3) yes
O17 . N26 . 1.243(3) yes
O18 . N26 . 1.238(3) yes
O54 . C154 . 1.377(4) yes
O54 . H1 . 0.820 no
O55 . C155 . 1.379(5) yes
O55 . H2 . 0.820 no
O56 . C156 . 1.384(4) yes
O56 . H3 . 0.820 no
N1 . C2 . 1.344(3) yes
N1 . C3 . 1.334(3) yes
N2 . C6 . 1.348(3) yes
N2 . C10 . 1.343(3) yes
N3 . C13 . 1.338(3) yes
N3 . C14 . 1.348(3) yes
N4 . C23 . 1.342(3) yes
N4 . C24 . 1.346(3) yes
N5 . C27 . 1.340(3) yes
N5 . C31 . 1.335(3) yes
N6 . C34 . 1.336(3) yes
N6 . C35 . 1.331(3) yes
N7 . C44 . 1.346(3) yes
N7 . C45 . 1.342(3) yes
N8 . C48 . 1.343(3) yes
N8 . C52 . 1.348(3) yes
N9 . C55 . 1.338(3) yes
N9 . C56 . 1.341(3) yes
N10 . C65 . 1.341(3) yes
N10 . C66 . 1.345(3) yes
N11 . C69 . 1.336(3) yes
N11 . C73 . 1.344(3) yes
N12 . C76 . 1.341(3) yes
N12 . C77 . 1.340(3) yes
N13 . C86 . 1.350(3) yes
N13 . C87 . 1.346(3) yes
N14 . C90 . 1.343(3) yes
N14 . C94 . 1.340(3) yes
N15 . C97 . 1.349(3) yes
N15 . C98 . 1.343(3) yes
N16 . C107 . 1.336(3) yes
N16 . C108 . 1.338(3) yes
N17 . C111 . 1.340(3) yes
N17 . C115 . 1.344(3) yes
N18 . C118 . 1.345(3) yes
N18 . C119 . 1.341(3) yes
C1 . C2 . 1.391(3) yes
C1 . C5 . 1.389(3) yes
C1 . H11 . 0.931 no
C2 . H21 . 0.935 no
C3 . C4 . 1.392(3) yes
C3 . H31 . 0.938 no
C4 . C5 . 1.397(3) yes
C4 . H41 . 0.931 no
C5 . C6 . 1.493(3) yes
C6 . C7 . 1.386(3) yes
C7 . C8 . 1.401(3) yes
C7 . H71 . 0.927 no
C8 . C9 . 1.398(3) yes
C8 . C16 . 1.482(3) yes
C9 . C10 . 1.392(3) yes
C9 . H91 . 0.931 no
C10 . C11 . 1.490(3) yes
C11 . C12 . 1.392(3) yes
C11 . C15 . 1.391(3) yes
C12 . C13 . 1.393(4) yes
C12 . H121 . 0.933 no
C13 . H131 . 0.926 no
C14 . C15 . 1.386(3) yes
C14 . H141 . 0.931 no
C15 . H151 . 0.925 no
C16 . C17 . 1.399(3) yes
C16 . C21 . 1.404(3) yes
C17 . C18 . 1.384(3) yes
C17 . H171 . 0.933 no
C18 . C19 . 1.389(4) yes
C18 . H181 . 0.931 no
C19 . C20 . 1.394(4) yes
C19 . H191 . 0.926 no
C20 . C21 . 1.392(4) yes
C20 . H201 . 0.927 no
C21 . H211 . 0.936 no
C22 . C23 . 1.389(3) yes
C22 . C26 . 1.390(3) yes
C22 . H221 . 0.932 no
C23 . H231 . 0.932 no
C24 . C25 . 1.388(3) yes
C24 . H241 . 0.932 no
C25 . C26 . 1.395(3) yes
C25 . H251 . 0.934 no
C26 . C27 . 1.486(3) yes
C27 . C28 . 1.400(3) yes
C28 . C29 . 1.403(3) yes
C28 . H281 . 0.930 no
C29 . C30 . 1.401(3) yes
C29 . C37 . 1.483(3) yes
C30 . C31 . 1.390(3) yes
C30 . H301 . 0.929 no
C31 . C32 . 1.490(3) yes
C32 . C33 . 1.386(3) yes
C32 . C36 . 1.392(3) yes
C33 . C34 . 1.386(3) yes
C33 . H331 . 0.926 no
C34 . H341 . 0.923 no
C35 . C36 . 1.387(3) yes
C35 . H351 . 0.928 no
C36 . H361 . 0.928 no
C37 . C38 . 1.398(3) yes
C37 . C42 . 1.397(3) yes
C38 . C39 . 1.388(4) yes
C38 . H381 . 0.926 no
C39 . C40 . 1.387(4) yes
C39 . H391 . 0.929 no
C40 . C41 . 1.388(4) yes
C40 . H401 . 0.931 no
C41 . C42 . 1.397(3) yes
C41 . H411 . 0.934 no
C42 . H421 . 0.928 no
C43 . C44 . 1.379(3) yes
C43 . C47 . 1.393(3) yes
C43 . H431 . 0.927 no
C44 . H441 . 0.923 no
C45 . C46 . 1.391(3) yes
C45 . H451 . 0.931 no
C46 . C47 . 1.396(3) yes
C46 . H461 . 0.929 no
C47 . C48 . 1.485(3) yes
C48 . C49 . 1.395(3) yes
C49 . C50 . 1.400(3) yes
C49 . H491 . 0.927 no
C50 . C51 . 1.400(3) yes
C50 . C58 . 1.479(3) yes
C51 . C52 . 1.389(3) yes
C51 . H511 . 0.935 no
C52 . C53 . 1.489(3) yes
C53 . C54 . 1.389(3) yes
C53 . C57 . 1.395(3) yes
C54 . C55 . 1.390(3) yes
C54 . H541 . 0.934 no
C55 . H551 . 0.933 no
C56 . C57 . 1.393(3) yes
C56 . H561 . 0.933 no
C57 . H571 . 0.936 no
C58 . C59 . 1.400(3) yes
C58 . C63 . 1.398(3) yes
C59 . C60 . 1.395(3) yes
C59 . H591 . 0.931 no
C60 . C61 . 1.393(4) yes
C60 . H601 . 0.931 no
C61 . C62 . 1.391(4) yes
C61 . H611 . 0.927 no
C62 . C63 . 1.386(3) yes
C62 . H621 . 0.930 no
C63 . H631 . 0.930 no
C64 . C65 . 1.387(3) yes
C64 . C68 . 1.396(4) yes
C64 . H641 . 0.935 no
C65 . H651 . 0.940 no
C66 . C67 . 1.391(3) yes
C66 . H661 . 0.931 no
C67 . C68 . 1.390(3) yes
C67 . H671 . 0.925 no
C68 . C69 . 1.488(3) yes
C69 . C70 . 1.398(3) yes
C70 . C71 . 1.403(3) yes
C70 . H701 . 0.931 no
C71 . C72 . 1.390(3) yes
C71 . C79 . 1.479(3) yes
C72 . C73 . 1.398(3) yes
C72 . H721 . 0.926 no
C73 . C74 . 1.487(3) yes
C74 . C75 . 1.390(3) yes
C74 . C78 . 1.391(3) yes
C75 . C76 . 1.383(4) yes
C75 . H751 . 0.934 no
C76 . H761 . 0.936 no
C77 . C78 . 1.379(4) yes
C77 . H771 . 0.934 no
C78 . H781 . 0.933 no
C79 . C80 . 1.400(3) yes
C79 . C84 . 1.399(3) yes
C80 . C81 . 1.395(4) yes
C80 . H801 . 0.929 no
C81 . C82 . 1.390(4) yes
C81 . H811 . 0.931 no
C82 . C83 . 1.383(4) yes
C82 . H821 . 0.928 no
C83 . C84 . 1.391(4) yes
C83 . H831 . 0.930 no
C84 . H841 . 0.928 no
C85 . C86 . 1.389(3) yes
C85 . C89 . 1.403(3) yes
C85 . H851 . 0.931 no
C86 . H861 . 0.931 no
C87 . C88 . 1.390(3) yes
C87 . H871 . 0.932 no
C88 . C89 . 1.388(3) yes
C88 . H881 . 0.925 no
C89 . C90 . 1.489(3) yes
C90 . C91 . 1.400(3) yes
C91 . C92 . 1.396(3) yes
C91 . H911 . 0.929 no
C92 . C93 . 1.399(3) yes
C92 . C100 . 1.486(3) yes
C93 . C94 . 1.392(3) yes
C93 . H931 . 0.929 no
C94 . C95 . 1.483(3) yes
C95 . C96 . 1.391(3) yes
C95 . C99 . 1.398(3) yes
C96 . C97 . 1.388(3) yes
C96 . H961 . 0.929 no
C97 . H971 . 0.930 no
C98 . C99 . 1.388(3) yes
C98 . H981 . 0.934 no
C99 . H991 . 0.940 no
C100 . C101 . 1.394(3) yes
C100 . C105 . 1.406(3) yes
C101 . C102 . 1.391(4) yes
C101 . H1011 . 0.927 no
C102 . C103 . 1.394(4) yes
C102 . H1021 . 0.931 no
C103 . C104 . 1.389(4) yes
C103 . H1031 . 0.929 no
C104 . C105 . 1.389(3) yes
C104 . H1041 . 0.925 no
C105 . H1051 . 0.926 no
C106 . C107 . 1.388(3) yes
C106 . C110 . 1.391(3) yes
C106 . H1061 . 0.930 no
C107 . H1071 . 0.930 no
C108 . C109 . 1.382(3) yes
C108 . H1081 . 0.929 no
C109 . C110 . 1.387(3) yes
C109 . H1091 . 0.923 no
C110 . C111 . 1.489(3) yes
C111 . C112 . 1.383(3) yes
C112 . C113 . 1.404(3) yes
C112 . H1121 . 0.926 no
C113 . C114 . 1.405(3) yes
C113 . C121 . 1.481(3) yes
C114 . C115 . 1.397(3) yes
C114 . H1141 . 0.921 no
C115 . C116 . 1.494(3) yes
C116 . C117 . 1.378(3) yes
C116 . C120 . 1.399(3) yes
C117 . C118 . 1.390(3) yes
C117 . H1171 . 0.929 no
C118 . H1181 . 0.935 no
C119 . C120 . 1.393(4) yes
C119 . H1191 . 0.934 no
C120 . H1201 . 0.928 no
C121 . C122 . 1.401(3) yes
C121 . C126 . 1.400(3) yes
C122 . C123 . 1.391(3) yes
C122 . H1221 . 0.930 no
C123 . C124 . 1.387(4) yes
C123 . H1231 . 0.928 no
C124 . C125 . 1.394(4) yes
C124 . H1241 . 0.932 no
C125 . C126 . 1.382(4) yes
C125 . H1251 . 0.929 no
C126 . H1261 . 0.923 no
C151 . H1511 . 0.981 no
C152 . H1521 . 0.985 no
C153 . H1531 . 0.981 no
C154 . H1541 . 0.950 no
C154 . H1542 . 0.950 no
C154 . H1543 . 0.950 no
C155 . H1551 . 0.950 no
C155 . H1552 . 0.950 no
C155 . H1553 . 0.950 no
C156 . H1561 . 0.950 no
C156 . H1562 . 0.950 no
C156 . H1563 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 2_767 Cd1 . N1 2_767 92.85(7) yes
O1 2_767 Cd1 . N15 1_666 78.12(7) yes
N1 2_767 Cd1 . N15 1_666 87.39(7) yes
O1 2_767 Cd1 . N15 2_656 101.88(7) yes
N1 2_767 Cd1 . N15 2_656 92.61(7) yes
N15 1_666 Cd1 . N15 2_656 179.995 yes
O1 2_767 Cd1 . O1 . 179.995 yes
N1 2_767 Cd1 . O1 . 87.15(7) yes
N15 1_666 Cd1 . O1 . 101.88(7) yes
N15 2_656 Cd1 . O1 . 78.12(7) yes
O1 2_767 Cd1 . N1 . 87.15(7) yes
N1 2_767 Cd1 . N1 . 179.995 yes
N15 1_666 Cd1 . N1 . 92.61(7) yes
N15 2_656 Cd1 . N1 . 87.39(7) yes
O1 . Cd1 . N1 . 92.85(7) yes
N4 2_665 Cd2 . O4 2_665 97.18(7) yes
N4 2_665 Cd2 . N12 2_665 88.23(7) yes
O4 2_665 Cd2 . N12 2_665 81.00(7) yes
N4 2_665 Cd2 . O4 . 82.82(7) yes
O4 2_665 Cd2 . O4 . 179.995 yes
N12 2_665 Cd2 . O4 . 99.00(7) yes
N4 2_665 Cd2 . N4 . 179.995 yes
O4 2_665 Cd2 . N4 . 82.82(7) yes
N12 2_665 Cd2 . N4 . 91.77(7) yes
O4 . Cd2 . N4 . 97.18(7) yes
N4 2_665 Cd2 . N12 . 91.77(7) yes
O4 2_665 Cd2 . N12 . 99.00(7) yes
N12 2_665 Cd2 . N12 . 179.995 yes
O4 . Cd2 . N12 . 81.00(7) yes
N4 . Cd2 . N12 . 88.23(7) yes
N18 1_666 Cd3 . N6 2_776 89.80(7) yes
N18 1_666 Cd3 . O7 . 97.20(7) yes
N6 2_776 Cd3 . O7 . 76.66(7) yes
N18 1_666 Cd3 . O10 . 96.40(7) yes
N6 2_776 Cd3 . O10 . 81.02(7) yes
O7 . Cd3 . O10 . 153.73(7) yes
N18 1_666 Cd3 . N7 . 91.24(7) yes
N6 2_776 Cd3 . N7 . 177.82(7) yes
O7 . Cd3 . N7 . 101.31(7) yes
O10 . Cd3 . N7 . 100.76(7) yes
N18 1_666 Cd3 . N10 . 176.32(7) yes
N6 2_776 Cd3 . N10 . 92.77(7) yes
O7 . Cd3 . N10 . 85.96(7) yes
O10 . Cd3 . N10 . 81.41(7) yes
N7 . Cd3 . N10 . 86.28(7) yes
O13 . Cd4 . O16 . 152.12(7) yes
O13 . Cd4 . N3 . 99.25(7) yes
O16 . Cd4 . N3 . 104.93(8) yes
O13 . Cd4 . N9 . 86.90(7) yes
O16 . Cd4 . N9 . 81.35(7) yes
N3 . Cd4 . N9 . 85.67(7) yes
O13 . Cd4 . N13 . 95.23(7) yes
O16 . Cd4 . N13 . 97.39(7) yes
N3 . Cd4 . N13 . 92.41(7) yes
N9 . Cd4 . N13 . 177.34(7) yes
O13 . Cd4 . N16 . 76.68(7) yes
O16 . Cd4 . N16 . 78.89(7) yes
N3 . Cd4 . N16 . 175.89(7) yes
N9 . Cd4 . N16 . 93.49(7) yes
N13 . Cd4 . N16 . 88.55(7) yes
Cd1 . O1 . N21 . 127.73(15) yes
Cd2 . O4 . N22 . 127.17(15) yes
Cd3 . O7 . N23 . 131.04(17) yes
Cd3 . O10 . N24 . 128.94(16) yes
Cd4 . O13 . N25 . 133.34(17) yes
Cd4 . O16 . N26 . 124.18(17) yes
C154 . O54 . H1 . 109.1 no
C155 . O55 . H2 . 110.6 no
C156 . O56 . H3 . 109.5 no
Cd1 . N1 . C2 . 120.92(15) yes
Cd1 . N1 . C3 . 119.76(16) yes
C2 . N1 . C3 . 116.99(19) yes
C6 . N2 . C10 . 117.0(2) yes
Cd4 . N3 . C13 . 121.28(16) yes
Cd4 . N3 . C14 . 120.92(16) yes
C13 . N3 . C14 . 117.7(2) yes
Cd2 . N4 . C23 . 119.88(15) yes
Cd2 . N4 . C24 . 120.87(16) yes
C23 . N4 . C24 . 117.01(19) yes
C27 . N5 . C31 . 117.99(19) yes
Cd3 2_776 N6 . C34 . 121.03(16) yes
Cd3 2_776 N6 . C35 . 121.55(15) yes
C34 . N6 . C35 . 117.4(2) yes
Cd3 . N7 . C44 . 119.40(15) yes
Cd3 . N7 . C45 . 122.46(16) yes
C44 . N7 . C45 . 117.9(2) yes
C48 . N8 . C52 . 117.13(19) yes
Cd4 . N9 . C55 . 118.07(16) yes
Cd4 . N9 . C56 . 121.95(16) yes
C55 . N9 . C56 . 117.0(2) yes
Cd3 . N10 . C65 . 118.10(16) yes
Cd3 . N10 . C66 . 122.73(16) yes
C65 . N10 . C66 . 116.6(2) yes
C69 . N11 . C73 . 118.0(2) yes
Cd2 . N12 . C76 . 123.86(17) yes
Cd2 . N12 . C77 . 118.98(16) yes
C76 . N12 . C77 . 117.0(2) yes
Cd4 . N13 . C86 . 121.27(16) yes
Cd4 . N13 . C87 . 120.16(16) yes
C86 . N13 . C87 . 116.9(2) yes
C90 . N14 . C94 . 117.8(2) yes
Cd1 1_444 N15 . C97 . 118.81(15) yes
Cd1 1_444 N15 . C98 . 123.53(15) yes
C97 . N15 . C98 . 117.4(2) yes
Cd4 . N16 . C107 . 120.45(15) yes
Cd4 . N16 . C108 . 122.27(16) yes
C107 . N16 . C108 . 117.2(2) yes
C111 . N17 . C115 . 118.0(2) yes
Cd3 1_444 N18 . C118 . 120.31(16) yes
Cd3 1_444 N18 . C119 . 121.49(16) yes
C118 . N18 . C119 . 117.0(2) yes
O1 . N21 . O3 . 118.6(2) yes
O1 . N21 . O2 . 120.4(2) yes
O3 . N21 . O2 . 120.9(2) yes
O4 . N22 . O5 . 118.8(2) yes
O4 . N22 . O6 . 119.7(2) yes
O5 . N22 . O6 . 121.5(2) yes
O7 . N23 . O9 . 118.5(2) yes
O7 . N23 . O8 . 120.6(2) yes
O9 . N23 . O8 . 120.8(2) yes
O10 . N24 . O12 . 118.9(2) yes
O10 . N24 . O11 . 119.9(2) yes
O12 . N24 . O11 . 121.2(2) yes
O13 . N25 . O14 . 118.9(2) yes
O13 . N25 . O15 . 120.4(3) yes
O14 . N25 . O15 . 120.4(3) yes
O16 . N26 . O17 . 118.5(2) yes
O16 . N26 . O18 . 120.1(2) yes
O17 . N26 . O18 . 121.4(2) yes
C2 . C1 . C5 . 120.1(2) yes
C2 . C1 . H11 . 120.2 no
C5 . C1 . H11 . 119.7 no
C1 . C2 . N1 . 123.0(2) yes
C1 . C2 . H21 . 118.6 no
N1 . C2 . H21 . 118.4 no
N1 . C3 . C4 . 123.6(2) yes
N1 . C3 . H31 . 118.0 no
C4 . C3 . H31 . 118.4 no
C3 . C4 . C5 . 119.5(2) yes
C3 . C4 . H41 . 120.1 no
C5 . C4 . H41 . 120.4 no
C4 . C5 . C1 . 116.7(2) yes
C4 . C5 . C6 . 122.8(2) yes
C1 . C5 . C6 . 120.4(2) yes
C5 . C6 . N2 . 115.4(2) yes
C5 . C6 . C7 . 121.5(2) yes
N2 . C6 . C7 . 123.04(19) yes
C6 . C7 . C8 . 119.9(2) yes
C6 . C7 . H71 . 119.7 no
C8 . C7 . H71 . 120.4 no
C7 . C8 . C9 . 117.1(2) yes
C7 . C8 . C16 . 121.4(2) yes
C9 . C8 . C16 . 121.46(19) yes
C8 . C9 . C10 . 119.2(2) yes
C8 . C9 . H91 . 119.8 no
C10 . C9 . H91 . 121.0 no
C9 . C10 . N2 . 123.7(2) yes
C9 . C10 . C11 . 120.51(19) yes
N2 . C10 . C11 . 115.7(2) yes
C10 . C11 . C12 . 122.4(2) yes
C10 . C11 . C15 . 119.86(19) yes
C12 . C11 . C15 . 117.8(2) yes
C11 . C12 . C13 . 119.1(2) yes
C11 . C12 . H121 . 121.2 no
C13 . C12 . H121 . 119.8 no
C12 . C13 . N3 . 123.1(2) yes
C12 . C13 . H131 . 119.3 no
N3 . C13 . H131 . 117.6 no
N3 . C14 . C15 . 122.6(2) yes
N3 . C14 . H141 . 118.4 no
C15 . C14 . H141 . 119.0 no
C11 . C15 . C14 . 119.7(2) yes
C11 . C15 . H151 . 120.2 no
C14 . C15 . H151 . 120.2 no
C8 . C16 . C17 . 120.06(19) yes
C8 . C16 . C21 . 121.0(2) yes
C17 . C16 . C21 . 118.9(2) yes
C16 . C17 . C18 . 120.7(2) yes
C16 . C17 . H171 . 119.9 no
C18 . C17 . H171 . 119.4 no
C17 . C18 . C19 . 120.2(2) yes
C17 . C18 . H181 . 119.7 no
C19 . C18 . H181 . 120.2 no
C18 . C19 . C20 . 120.1(2) yes
C18 . C19 . H191 . 120.8 no
C20 . C19 . H191 . 119.1 no
C19 . C20 . C21 . 119.8(2) yes
C19 . C20 . H201 . 119.8 no
C21 . C20 . H201 . 120.3 no
C16 . C21 . C20 . 120.3(2) yes
C16 . C21 . H211 . 119.7 no
C20 . C21 . H211 . 120.0 no
C23 . C22 . C26 . 119.4(2) yes
C23 . C22 . H221 . 120.7 no
C26 . C22 . H221 . 119.9 no
C22 . C23 . N4 . 123.4(2) yes
C22 . C23 . H231 . 118.7 no
N4 . C23 . H231 . 117.9 no
N4 . C24 . C25 . 123.1(2) yes
N4 . C24 . H241 . 118.2 no
C25 . C24 . H241 . 118.6 no
C24 . C25 . C26 . 119.5(2) yes
C24 . C25 . H251 . 120.2 no
C26 . C25 . H251 . 120.3 no
C25 . C26 . C22 . 117.4(2) yes
C25 . C26 . C27 . 119.72(19) yes
C22 . C26 . C27 . 122.7(2) yes
C26 . C27 . N5 . 115.28(19) yes
C26 . C27 . C28 . 121.82(19) yes
N5 . C27 . C28 . 122.85(19) yes
C27 . C28 . C29 . 119.2(2) yes
C27 . C28 . H281 . 120.1 no
C29 . C28 . H281 . 120.6 no
C28 . C29 . C30 . 117.1(2) yes
C28 . C29 . C37 . 122.0(2) yes
C30 . C29 . C37 . 120.93(19) yes
C29 . C30 . C31 . 119.62(19) yes
C29 . C30 . H301 . 120.8 no
C31 . C30 . H301 . 119.6 no
C30 . C31 . N5 . 123.1(2) yes
C30 . C31 . C32 . 121.78(18) yes
N5 . C31 . C32 . 115.06(19) yes
C31 . C32 . C33 . 119.34(19) yes
C31 . C32 . C36 . 123.3(2) yes
C33 . C32 . C36 . 117.4(2) yes
C32 . C33 . C34 . 119.7(2) yes
C32 . C33 . H331 . 120.7 no
C34 . C33 . H331 . 119.6 no
C33 . C34 . N6 . 123.0(2) yes
C33 . C34 . H341 . 118.2 no
N6 . C34 . H341 . 118.8 no
N6 . C35 . C36 . 123.5(2) yes
N6 . C35 . H351 . 118.4 no
C36 . C35 . H351 . 118.1 no
C32 . C36 . C35 . 119.1(2) yes
C32 . C36 . H361 . 120.9 no
C35 . C36 . H361 . 120.0 no
C29 . C37 . C38 . 121.0(2) yes
C29 . C37 . C42 . 120.72(19) yes
C38 . C37 . C42 . 118.3(2) yes
C37 . C38 . C39 . 121.1(2) yes
C37 . C38 . H381 . 119.6 no
C39 . C38 . H381 . 119.3 no
C38 . C39 . C40 . 120.3(2) yes
C38 . C39 . H391 . 119.7 no
C40 . C39 . H391 . 120.0 no
C39 . C40 . C41 . 119.5(2) yes
C39 . C40 . H401 . 120.5 no
C41 . C40 . H401 . 120.1 no
C40 . C41 . C42 . 120.3(2) yes
C40 . C41 . H411 . 119.7 no
C42 . C41 . H411 . 120.0 no
C41 . C42 . C37 . 120.6(2) yes
C41 . C42 . H421 . 119.5 no
C37 . C42 . H421 . 119.8 no
C44 . C43 . C47 . 119.8(2) yes
C44 . C43 . H431 . 120.5 no
C47 . C43 . H431 . 119.8 no
C43 . C44 . N7 . 122.8(2) yes
C43 . C44 . H441 . 118.5 no
N7 . C44 . H441 . 118.7 no
N7 . C45 . C46 . 122.7(2) yes
N7 . C45 . H451 . 118.8 no
C46 . C45 . H451 . 118.5 no
C45 . C46 . C47 . 119.3(2) yes
C45 . C46 . H461 . 120.8 no
C47 . C46 . H461 . 119.9 no
C46 . C47 . C43 . 117.5(2) yes
C46 . C47 . C48 . 122.8(2) yes
C43 . C47 . C48 . 119.7(2) yes
C47 . C48 . N8 . 115.10(19) yes
C47 . C48 . C49 . 121.30(19) yes
N8 . C48 . C49 . 123.6(2) yes
C48 . C49 . C50 . 119.49(19) yes
C48 . C49 . H491 . 120.0 no
C50 . C49 . H491 . 120.5 no
C49 . C50 . C51 . 116.5(2) yes
C49 . C50 . C58 . 122.11(19) yes
C51 . C50 . C58 . 121.4(2) yes
C50 . C51 . C52 . 120.4(2) yes
C50 . C51 . H511 . 119.5 no
C52 . C51 . H511 . 120.1 no
C51 . C52 . N8 . 122.75(19) yes
C51 . C52 . C53 . 121.25(19) yes
N8 . C52 . C53 . 115.96(19) yes
C52 . C53 . C54 . 122.2(2) yes
C52 . C53 . C57 . 120.64(19) yes
C54 . C53 . C57 . 117.14(19) yes
C53 . C54 . C55 . 119.5(2) yes
C53 . C54 . H541 . 120.3 no
C55 . C54 . H541 . 120.2 no
C54 . C55 . N9 . 123.6(2) yes
C54 . C55 . H551 . 118.8 no
N9 . C55 . H551 . 117.6 no
N9 . C56 . C57 . 123.2(2) yes
N9 . C56 . H561 . 118.2 no
C57 . C56 . H561 . 118.6 no
C53 . C57 . C56 . 119.5(2) yes
C53 . C57 . H571 . 120.3 no
C56 . C57 . H571 . 120.2 no
C50 . C58 . C59 . 121.6(2) yes
C50 . C58 . C63 . 119.84(19) yes
C59 . C58 . C63 . 118.5(2) yes
C58 . C59 . C60 . 120.6(2) yes
C58 . C59 . H591 . 119.2 no
C60 . C59 . H591 . 120.2 no
C59 . C60 . C61 . 119.9(2) yes
C59 . C60 . H601 . 120.6 no
C61 . C60 . H601 . 119.4 no
C60 . C61 . C62 . 120.0(2) yes
C60 . C61 . H611 . 120.0 no
C62 . C61 . H611 . 120.0 no
C61 . C62 . C63 . 119.8(2) yes
C61 . C62 . H621 . 120.3 no
C63 . C62 . H621 . 119.9 no
C58 . C63 . C62 . 121.2(2) yes
C58 . C63 . H631 . 119.4 no
C62 . C63 . H631 . 119.4 no
C65 . C64 . C68 . 119.3(2) yes
C65 . C64 . H641 . 121.1 no
C68 . C64 . H641 . 119.6 no
C64 . C65 . N10 . 123.7(2) yes
C64 . C65 . H651 . 118.3 no
N10 . C65 . H651 . 118.0 no
N10 . C66 . C67 . 123.5(2) yes
N10 . C66 . H661 . 117.9 no
C67 . C66 . H661 . 118.5 no
C66 . C67 . C68 . 119.3(2) yes
C66 . C67 . H671 . 120.7 no
C68 . C67 . H671 . 119.9 no
C64 . C68 . C67 . 117.4(2) yes
C64 . C68 . C69 . 122.3(2) yes
C67 . C68 . C69 . 120.3(2) yes
C68 . C69 . N11 . 116.4(2) yes
C68 . C69 . C70 . 120.6(2) yes
N11 . C69 . C70 . 122.96(19) yes
C69 . C70 . C71 . 119.2(2) yes
C69 . C70 . H701 . 120.2 no
C71 . C70 . H701 . 120.6 no
C70 . C71 . C72 . 117.4(2) yes
C70 . C71 . C79 . 121.1(2) yes
C72 . C71 . C79 . 121.46(19) yes
C71 . C72 . C73 . 119.6(2) yes
C71 . C72 . H721 . 120.6 no
C73 . C72 . H721 . 119.8 no
C72 . C73 . N11 . 122.7(2) yes
C72 . C73 . C74 . 121.22(19) yes
N11 . C73 . C74 . 116.1(2) yes
C73 . C74 . C75 . 119.58(19) yes
C73 . C74 . C78 . 123.0(2) yes
C75 . C74 . C78 . 117.4(2) yes
C74 . C75 . C76 . 119.5(2) yes
C74 . C75 . H751 . 119.6 no
C76 . C75 . H751 . 120.9 no
C75 . C76 . N12 . 123.2(2) yes
C75 . C76 . H761 . 118.7 no
N12 . C76 . H761 . 118.1 no
N12 . C77 . C78 . 123.5(2) yes
N12 . C77 . H771 . 117.8 no
C78 . C77 . H771 . 118.6 no
C74 . C78 . C77 . 119.3(2) yes
C74 . C78 . H781 . 120.5 no
C77 . C78 . H781 . 120.2 no
C71 . C79 . C80 . 120.7(2) yes
C71 . C79 . C84 . 120.8(2) yes
C80 . C79 . C84 . 118.5(2) yes
C79 . C80 . C81 . 121.1(2) yes
C79 . C80 . H801 . 119.7 no
C81 . C80 . H801 . 119.2 no
C80 . C81 . C82 . 119.1(3) yes
C80 . C81 . H811 . 120.5 no
C82 . C81 . H811 . 120.4 no
C81 . C82 . C83 . 120.6(3) yes
C81 . C82 . H821 . 120.1 no
C83 . C82 . H821 . 119.3 no
C82 . C83 . C84 . 120.1(2) yes
C82 . C83 . H831 . 120.4 no
C84 . C83 . H831 . 119.4 no
C79 . C84 . C83 . 120.5(3) yes
C79 . C84 . H841 . 120.2 no
C83 . C84 . H841 . 119.3 no
C86 . C85 . C89 . 119.0(2) yes
C86 . C85 . H851 . 120.6 no
C89 . C85 . H851 . 120.3 no
C85 . C86 . N13 . 123.7(2) yes
C85 . C86 . H861 . 118.8 no
N13 . C86 . H861 . 117.4 no
N13 . C87 . C88 . 122.8(2) yes
N13 . C87 . H871 . 118.0 no
C88 . C87 . H871 . 119.3 no
C87 . C88 . C89 . 120.3(2) yes
C87 . C88 . H881 . 120.0 no
C89 . C88 . H881 . 119.7 no
C85 . C89 . C88 . 117.1(2) yes
C85 . C89 . C90 . 122.3(2) yes
C88 . C89 . C90 . 120.5(2) yes
C89 . C90 . N14 . 114.9(2) yes
C89 . C90 . C91 . 122.28(19) yes
N14 . C90 . C91 . 122.66(19) yes
C90 . C91 . C92 . 119.3(2) yes
C90 . C91 . H911 . 120.3 no
C92 . C91 . H911 . 120.4 no
C91 . C92 . C93 . 117.6(2) yes
C91 . C92 . C100 . 121.9(2) yes
C93 . C92 . C100 . 120.50(19) yes
C92 . C93 . C94 . 119.2(2) yes
C92 . C93 . H931 . 121.1 no
C94 . C93 . H931 . 119.7 no
C93 . C94 . N14 . 123.2(2) yes
C93 . C94 . C95 . 121.36(19) yes
N14 . C94 . C95 . 115.4(2) yes
C94 . C95 . C96 . 119.4(2) yes
C94 . C95 . C99 . 122.8(2) yes
C96 . C95 . C99 . 117.8(2) yes
C95 . C96 . C97 . 119.3(2) yes
C95 . C96 . H961 . 119.6 no
C97 . C96 . H961 . 121.2 no
C96 . C97 . N15 . 123.1(2) yes
C96 . C97 . H971 . 118.6 no
N15 . C97 . H971 . 118.3 no
N15 . C98 . C99 . 123.2(2) yes
N15 . C98 . H981 . 118.5 no
C99 . C98 . H981 . 118.3 no
C95 . C99 . C98 . 119.2(2) yes
C95 . C99 . H991 . 119.6 no
C98 . C99 . H991 . 121.2 no
C92 . C100 . C101 . 121.5(2) yes
C92 . C100 . C105 . 119.7(2) yes
C101 . C100 . C105 . 118.8(2) yes
C100 . C101 . C102 . 120.8(2) yes
C100 . C101 . H1011 . 120.1 no
C102 . C101 . H1011 . 119.1 no
C101 . C102 . C103 . 119.9(2) yes
C101 . C102 . H1021 . 120.0 no
C103 . C102 . H1021 . 120.0 no
C102 . C103 . C104 . 119.8(2) yes
C102 . C103 . H1031 . 119.7 no
C104 . C103 . H1031 . 120.5 no
C103 . C104 . C105 . 120.3(2) yes
C103 . C104 . H1041 . 119.8 no
C105 . C104 . H1041 . 119.9 no
C100 . C105 . C104 . 120.3(2) yes
C100 . C105 . H1051 . 119.9 no
C104 . C105 . H1051 . 119.7 no
C107 . C106 . C110 . 119.0(2) yes
C107 . C106 . H1061 . 120.4 no
C110 . C106 . H1061 . 120.5 no
C106 . C107 . N16 . 123.4(2) yes
C106 . C107 . H1071 . 118.8 no
N16 . C107 . H1071 . 117.7 no
N16 . C108 . C109 . 123.2(2) yes
N16 . C108 . H1081 . 118.6 no
C109 . C108 . H1081 . 118.2 no
C108 . C109 . C110 . 119.6(2) yes
C108 . C109 . H1091 . 120.1 no
C110 . C109 . H1091 . 120.3 no
C106 . C110 . C109 . 117.5(2) yes
C106 . C110 . C111 . 122.5(2) yes
C109 . C110 . C111 . 120.00(19) yes
C110 . C111 . N17 . 115.37(19) yes
C110 . C111 . C112 . 121.61(19) yes
N17 . C111 . C112 . 123.0(2) yes
C111 . C112 . C113 . 119.6(2) yes
C111 . C112 . H1121 . 120.0 no
C113 . C112 . H1121 . 120.3 no
C112 . C113 . C114 . 117.3(2) yes
C112 . C113 . C121 . 120.83(19) yes
C114 . C113 . C121 . 121.8(2) yes
C113 . C114 . C115 . 118.9(2) yes
C113 . C114 . H1141 . 120.9 no
C115 . C114 . H1141 . 120.2 no
C114 . C115 . N17 . 122.98(19) yes
C114 . C115 . C116 . 121.7(2) yes
N17 . C115 . C116 . 115.2(2) yes
C115 . C116 . C117 . 119.6(2) yes
C115 . C116 . C120 . 122.5(2) yes
C117 . C116 . C120 . 117.8(2) yes
C116 . C117 . C118 . 119.8(2) yes
C116 . C117 . H1171 . 120.1 no
C118 . C117 . H1171 . 120.1 no
C117 . C118 . N18 . 123.0(2) yes
C117 . C118 . H1181 . 119.2 no
N18 . C118 . H1181 . 117.9 no
N18 . C119 . C120 . 123.6(2) yes
N18 . C119 . H1191 . 118.2 no
C120 . C119 . H1191 . 118.2 no
C116 . C120 . C119 . 118.7(2) yes
C116 . C120 . H1201 . 120.4 no
C119 . C120 . H1201 . 120.9 no
C113 . C121 . C122 . 120.9(2) yes
C113 . C121 . C126 . 120.8(2) yes
C122 . C121 . C126 . 118.3(2) yes
C121 . C122 . C123 . 120.6(2) yes
C121 . C122 . H1221 . 119.1 no
C123 . C122 . H1221 . 120.4 no
C122 . C123 . C124 . 120.3(2) yes
C122 . C123 . H1231 . 119.6 no
C124 . C123 . H1231 . 120.0 no
C123 . C124 . C125 . 119.6(2) yes
C123 . C124 . H1241 . 119.9 no
C125 . C124 . H1241 . 120.5 no
C124 . C125 . C126 . 120.1(3) yes
C124 . C125 . H1251 . 119.9 no
C126 . C125 . H1251 . 120.0 no
C121 . C126 . C125 . 121.1(3) yes
C121 . C126 . H1261 . 120.1 no
C125 . C126 . H1261 . 118.8 no
Cl3 . C151 . Cl2 . 109.77(17) yes
Cl3 . C151 . Cl1 . 110.43(17) yes
Cl2 . C151 . Cl1 . 110.78(16) yes
Cl3 . C151 . H1511 . 108.7 no
Cl2 . C151 . H1511 . 108.8 no
Cl1 . C151 . H1511 . 108.3 no
Cl4 . C152 . Cl6 . 110.47(16) yes
Cl4 . C152 . Cl5 . 110.06(16) yes
Cl6 . C152 . Cl5 . 110.69(17) yes
Cl4 . C152 . H1521 . 108.7 no
Cl6 . C152 . H1521 . 108.2 no
Cl5 . C152 . H1521 . 108.7 no
Cl7 . C153 . Cl8 . 110.63(18) yes
Cl7 . C153 . Cl9 . 110.73(16) yes
Cl8 . C153 . Cl9 . 110.31(16) yes
Cl7 . C153 . H1531 . 108.0 no
Cl8 . C153 . H1531 . 108.7 no
Cl9 . C153 . H1531 . 108.4 no
O54 . C154 . H1541 . 109.1 no
O54 . C154 . H1542 . 109.1 no
H1541 . C154 . H1542 . 109.5 no
O54 . C154 . H1543 . 110.1 no
H1541 . C154 . H1543 . 109.5 no
H1542 . C154 . H1543 . 109.5 no
O55 . C155 . H1551 . 110.6 no
O55 . C155 . H1552 . 109.6 no
H1551 . C155 . H1552 . 109.5 no
O55 . C155 . H1553 . 108.2 no
H1551 . C155 . H1553 . 109.5 no
H1552 . C155 . H1553 . 109.5 no
O56 . C156 . H1561 . 109.5 no
O56 . C156 . H1562 . 107.3 no
H1561 . C156 . H1562 . 109.5 no
O56 . C156 . H1563 . 111.5 no
H1561 . C156 . H1563 . 109.5 no
H1562 . C156 . H1563 . 109.5 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_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
C3 . H31 . O1 2_767 129 0.94 2.54 3.220(4) yes
C4 . H41 . O6 1_556 165 0.93 2.41 3.318(4) yes
C7 . H71 . O6 1_556 173 0.93 2.45 3.367(4) yes
C13 . H131 . O15 . 123 0.93 2.55 3.151(4) yes
C18 . H181 . O55 1_556 138 0.93 2.59 3.344(4) yes
C20 . H201 . O54 2_666 142 0.93 2.56 3.336(4) yes
C22 . H221 . O3 2_766 166 0.93 2.58 3.491(4) yes
C23 . H231 . O6 . 141 0.93 2.46 3.236(4) yes
C24 . H241 . O4 2_665 128 0.93 2.40 3.064(4) yes
C42 . H421 . O3 2_766 163 0.93 2.50 3.403(4) yes
C45 . H451 . O8 . 126 0.93 2.56 3.196(4) yes
C51 . H511 . O11 2_766 171 0.94 2.45 3.375(4) yes
C54 . H541 . O11 2_766 144 0.93 2.54 3.339(4) yes
C55 . H551 . O13 . 129 0.93 2.59 3.266(4) yes
C56 . H561 . O16 . 126 0.93 2.42 3.061(4) yes
C56 . H561 . O56 . 147 0.93 2.56 3.379(4) yes
C60 . H601 . O56 2_766 139 0.93 2.52 3.275(4) yes
C62 . H621 . O54 2_766 147 0.93 2.57 3.382(4) yes
C64 . H641 . O18 2_666 139 0.94 2.57 3.327(4) yes
C65 . H651 . O7 . 128 0.94 2.58 3.239(4) yes
C66 . H661 . O10 . 126 0.93 2.40 3.045(4) yes
C66 . H661 . O54 . 146 0.93 2.56 3.375(4) yes
C70 . H701 . O18 2_666 166 0.93 2.40 3.314(4) yes
C80 . H801 . O17 2_666 129 0.93 2.59 3.247(4) yes
C81 . H811 . O56 2_666 148 0.93 2.55 3.374(4) yes
C86 . H861 . O18 . 145 0.93 2.42 3.229(4) yes
C98 . H981 . O2 1_444 122 0.93 2.52 3.110(4) yes
C105 . H1051 . O9 2_666 156 0.93 2.50 3.369(4) yes
C119 . H1191 . O11 1_444 147 0.93 2.42 3.242(4) yes
C122 . H1221 . O14 2_655 156 0.93 2.50 3.373(4) yes
C151 . H1511 . O14 2_656 155 0.98 2.19 3.110(4) yes
C152 . H1521 . O9 2_666 154 0.98 2.19 3.108(4) yes
C153 . H1531 . O2 2_766 142 0.98 2.60 3.423(4) yes
C153 . H1531 . O3 2_766 154 0.98 2.25 3.159(4) yes
C154 . H1542 . O10 2_776 156 0.95 2.56 3.444(4) yes
O54 . H1 . O12 . 164 0.82 2.09 2.889(4) yes
O55 . H2 . O5 . 171 0.82 2.10 2.913(4) yes
C156 . H1563 . O4 . 169 0.95 2.58 3.517(4) yes
O56 . H3 . O17 . 162 0.82 2.08 2.867(4) yes


