# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2011


data_global
_journal_name_full               'Dalton Trans.'
#TrackingRef '- DLKays MCarb2 cif file.txt'
_journal_coden_Cambridge         0222

# SUBMISSION DETAILS

_publ_contact_author_name        'D.L. Kays'
_publ_contact_author_address     
;
School of Chemistry
The University of Nottingham
University Park
Nottingham NG7 2RD
England UK
;
_publ_contact_author_email       Deborah.Kays@nottingham.ac.uk
_publ_contact_author_fax         '0115 951 3555'
_publ_contact_author_phone       '0115 951 3461'

#==============================================================================

# TITLE AND AUTHOR LIST

_publ_section_title              
;
Amido Analogs of Zincocenes and Cadmocenes
;
loop_
_publ_author_name
'Alexander J. Blake'
'William Lewis'
'Jonathan McMaster'
'Rhiannon S. Moorhouse'
'Graeme J. Moxey'
'Deborah L. Kays'

## Data blocks for individual structures follow. These are to be
## separated by a line containing only the string #=== END
## The file should also be terminated by the same string.
## ===========================================================

data_1
_database_code_depnum_ccdc_archive 'CCDC 783804'
#TrackingRef '- DLKays MCarb2 cif file.txt'

# ZNRMLC

_refine_special_details          
;
We were unable to develop a split-atom disorder model for C52:
the best description is a single atom with a prolate ellipsoid.
We attribute the features which give rise to several validation Alerts
to the existence of strong pseudosymmetry in the crystal structure.
Although the space group indicated by analysis of systematic absences is
P21212, post-refinement analysis of the atomic positions indicates
that 93% of these are compatible with Pccn, albeit within a wide agreement
limit of 0.80 Angstroms.Of the 1100 restraints applied, the vast majority
(1094) were rigid-bond and similarity restraints (s.u. 0.01 Angstroms**2)
applied to displacement parameters throughout the entire structure to
allow anisotropic refinement. However, three were explicit restraints of
1.54(1) Angstroms applied to the C49---C50, C49---C51 and C49---C51
distances and another three were similarity restraints (s.u. 0.02 Angstroms)
applied to the C50...C51, C51...C52 and C50...C52 1,3-distances to
maintain local three-fold symmetry.
;

_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H80 N2 Zn'
_chemical_formula_sum            'C56 H80 N2 Zn'
_chemical_formula_weight         846.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 2'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   24.0248(12)
_cell_length_b                   35.8255(17)
_cell_length_c                   11.7851(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     10143.4(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9450
_cell_measurement_theta_min      2.2355
_cell_measurement_theta_max      26.021

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3680
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'SADABS 2007/2'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 8.192
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        0
_diffrn_reflns_number            65071
_diffrn_reflns_av_R_equivalents  0.070
_diffrn_reflns_av_sigmaI/netI    0.093
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.02
_diffrn_reflns_theta_max         27.48
_reflns_number_total             23125
_reflns_number_gt                15771
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART version 5.624 (Bruker, 2001)'
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2002)'
_computing_data_reduction        'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'enCIFer(Allen et al.,2004);PLATON(Spek,2003)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.041P)^2^+5.308P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.464(10)
_refine_ls_number_reflns         17883
_refine_ls_number_parameters     1065
_refine_ls_number_restraints     1100
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.114
_refine_ls_wR_factor_gt          0.0947
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_restrained_S_all      1.01
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.744265(16) 0.414311(10) 0.96787(3) 0.01697(10) Uani 1 1 d U . .
N1 N 0.82009(11) 0.41003(8) 1.0000(2) 0.0156(7) Uani 1 1 d U . .
C1 C 0.85763(14) 0.41512(10) 0.9074(3) 0.0147(7) Uani 1 1 d U . .
Zn2 Zn 0.747720(16) 0.094059(10) 1.53667(3) 0.01709(10) Uani 1 1 d U . .
N2 N 0.66753(11) 0.40865(8) 0.9390(2) 0.0173(7) Uani 1 1 d U . .
C2 C 0.87078(15) 0.44826(10) 0.8486(3) 0.0154(8) Uani 1 1 d U . .
N3 N 0.67163(11) 0.09599(8) 1.5036(2) 0.0156(7) Uani 1 1 d U . .
C3 C 0.90930(15) 0.44412(11) 0.7596(3) 0.0194(8) Uani 1 1 d U . .
H3 H 0.9182 0.4657 0.7165 0.023 Uiso 1 1 calc R . .
N4 N 0.82388(11) 0.10172(8) 1.5681(2) 0.0153(7) Uani 1 1 d U . .
C4 C 0.93558(14) 0.41071(10) 0.7295(3) 0.0167(8) Uani 1 1 d U . .
C5 C 0.92398(14) 0.37950(10) 0.7946(3) 0.0178(8) Uani 1 1 d U . .
H5 H 0.9421 0.3565 0.7787 0.021 Uiso 1 1 calc R . .
C6 C 0.88588(14) 0.38171(10) 0.8832(3) 0.0158(8) Uani 1 1 d U . .
C7 C 0.86903(14) 0.35473(10) 0.9667(3) 0.0157(7) Uani 1 1 d U . .
C8 C 0.88849(14) 0.31874(10) 0.9879(3) 0.0179(8) Uani 1 1 d U . .
H8 H 0.9142 0.3074 0.9372 0.021 Uiso 1 1 calc R . .
C9 C 0.87036(15) 0.29966(10) 1.0825(3) 0.0207(8) Uani 1 1 d U . .
C10 C 0.83314(15) 0.31825(11) 1.1545(3) 0.0213(9) Uani 1 1 d U . .
H10 H 0.8206 0.3050 1.2195 0.026 Uiso 1 1 calc R . .
C11 C 0.81273(14) 0.35440(10) 1.1396(3) 0.0174(8) Uani 1 1 d U . .
C12 C 0.83040(14) 0.37267(10) 1.0388(3) 0.0174(7) Uani 1 1 d U . .
C13 C 0.84752(15) 0.48695(10) 0.8778(3) 0.0171(8) Uani 1 1 d U . .
C14 C 0.84974(16) 0.49345(11) 1.0068(3) 0.0211(9) Uani 1 1 d U . .
H14A H 0.8283 0.4739 1.0454 0.032 Uiso 1 1 calc R . .
H14B H 0.8338 0.5179 1.0246 0.032 Uiso 1 1 calc R . .
H14C H 0.8885 0.4926 1.0324 0.032 Uiso 1 1 calc R . .
C15 C 0.78735(16) 0.49063(11) 0.8341(3) 0.0233(9) Uani 1 1 d U . .
H15A H 0.7869 0.4878 0.7514 0.035 Uiso 1 1 calc R . .
H15B H 0.7726 0.5152 0.8546 0.035 Uiso 1 1 calc R . .
H15C H 0.7642 0.4712 0.8685 0.035 Uiso 1 1 calc R . .
C16 C 0.88111(16) 0.51875(11) 0.8237(3) 0.0239(9) Uani 1 1 d U . .
H16A H 0.9206 0.5158 0.8429 0.036 Uiso 1 1 calc R . .
H16B H 0.8676 0.5428 0.8526 0.036 Uiso 1 1 calc R . .
H16C H 0.8766 0.5180 0.7411 0.036 Uiso 1 1 calc R . .
C17 C 0.97878(15) 0.40832(11) 0.6328(3) 0.0214(9) Uani 1 1 d U . .
C18 C 0.9864(2) 0.44526(13) 0.5706(4) 0.0461(14) Uani 1 1 d U . .
H18A H 0.9511 0.4528 0.5360 0.069 Uiso 1 1 calc R . .
H18B H 1.0147 0.4423 0.5113 0.069 Uiso 1 1 calc R . .
H18C H 0.9985 0.4645 0.6246 0.069 Uiso 1 1 calc R . .
C19 C 0.96041(18) 0.37853(13) 0.5471(4) 0.0431(12) Uani 1 1 d U . .
H19A H 0.9588 0.3542 0.5847 0.065 Uiso 1 1 calc R . .
H19B H 0.9872 0.3775 0.4844 0.065 Uiso 1 1 calc R . .
H19C H 0.9235 0.3849 0.5174 0.065 Uiso 1 1 calc R . .
C20 C 1.03542(16) 0.39715(13) 0.6830(4) 0.0343(11) Uani 1 1 d U . .
H20A H 1.0456 0.4147 0.7434 0.052 Uiso 1 1 calc R . .
H20B H 1.0638 0.3978 0.6233 0.052 Uiso 1 1 calc R . .
H20C H 1.0330 0.3719 0.7143 0.052 Uiso 1 1 calc R . .
C21 C 0.89204(16) 0.26099(11) 1.1163(4) 0.0265(9) Uani 1 1 d U . .
C22 C 0.92562(17) 0.24270(11) 1.0203(4) 0.0306(10) Uani 1 1 d U . .
H22A H 0.9024 0.2409 0.9521 0.046 Uiso 1 1 calc R . .
H22B H 0.9373 0.2177 1.0437 0.046 Uiso 1 1 calc R . .
H22C H 0.9586 0.2579 1.0038 0.046 Uiso 1 1 calc R . .
C23 C 0.84346(19) 0.23474(12) 1.1462(5) 0.0437(13) Uani 1 1 d U . .
H23A H 0.8230 0.2448 1.2113 0.066 Uiso 1 1 calc R . .
H23B H 0.8581 0.2100 1.1653 0.066 Uiso 1 1 calc R . .
H23C H 0.8183 0.2327 1.0809 0.066 Uiso 1 1 calc R . .
C24 C 0.92986(19) 0.26535(12) 1.2207(4) 0.0356(11) Uani 1 1 d U . .
H24A H 0.9618 0.2811 1.2011 0.053 Uiso 1 1 calc R . .
H24B H 0.9431 0.2407 1.2449 0.053 Uiso 1 1 calc R . .
H24C H 0.9088 0.2770 1.2825 0.053 Uiso 1 1 calc R . .
C25 C 0.77851(15) 0.37131(11) 1.2378(3) 0.0208(9) Uani 1 1 d U . .
C26 C 0.81798(16) 0.37518(11) 1.3415(3) 0.0248(9) Uani 1 1 d U . .
H26A H 0.8325 0.3506 1.3622 0.037 Uiso 1 1 calc R . .
H26B H 0.7973 0.3857 1.4058 0.037 Uiso 1 1 calc R . .
H26C H 0.8490 0.3918 1.3220 0.037 Uiso 1 1 calc R . .
C27 C 0.75355(17) 0.40982(10) 1.2153(3) 0.0259(9) Uani 1 1 d U . .
H27A H 0.7831 0.4270 1.1915 0.039 Uiso 1 1 calc R . .
H27B H 0.7360 0.4192 1.2847 0.039 Uiso 1 1 calc R . .
H27C H 0.7255 0.4079 1.1551 0.039 Uiso 1 1 calc R . .
C28 C 0.73008(16) 0.34510(11) 1.2689(3) 0.0264(9) Uani 1 1 d U . .
H28A H 0.7080 0.3398 1.2009 0.040 Uiso 1 1 calc R . .
H28B H 0.7064 0.3571 1.3260 0.040 Uiso 1 1 calc R . .
H28C H 0.7450 0.3217 1.2997 0.040 Uiso 1 1 calc R . .
C29 C 0.63267(13) 0.41294(10) 1.0365(3) 0.0162(7) Uani 1 1 d U . .
C30 C 0.61598(15) 0.44573(10) 1.0932(3) 0.0181(8) Uani 1 1 d U . .
C31 C 0.58126(15) 0.44066(11) 1.1868(3) 0.0201(8) Uani 1 1 d U . .
H31 H 0.5695 0.4623 1.2266 0.024 Uiso 1 1 calc R . .
C32 C 0.56247(14) 0.40599(11) 1.2265(3) 0.0199(8) Uani 1 1 d U . .
C33 C 0.57801(15) 0.37452(11) 1.1673(3) 0.0204(8) Uani 1 1 d U . .
H33 H 0.5651 0.3506 1.1904 0.024 Uiso 1 1 calc R . .
C34 C 0.61272(14) 0.37795(10) 1.0736(3) 0.0174(8) Uani 1 1 d U . .
C35 C 0.63259(15) 0.35009(11) 0.9940(3) 0.0193(8) Uani 1 1 d U . .
C36 C 0.62452(15) 0.31204(11) 0.9885(4) 0.0231(9) Uani 1 1 d U . .
H36 H 0.6050 0.2995 1.0473 0.028 Uiso 1 1 calc R . .
C37 C 0.64507(15) 0.29218(10) 0.8964(3) 0.0210(8) Uani 1 1 d U . .
C38 C 0.67034(14) 0.31281(11) 0.8087(3) 0.0204(8) Uani 1 1 d U . .
H38 H 0.6823 0.2994 0.7435 0.024 Uiso 1 1 calc R . .
C39 C 0.67927(14) 0.35106(10) 0.8096(3) 0.0180(8) Uani 1 1 d U . .
C40 C 0.66261(14) 0.36945(10) 0.9096(3) 0.0172(8) Uani 1 1 d U . .
C41 C 0.63210(15) 0.48531(10) 1.0544(3) 0.0193(8) Uani 1 1 d U . .
C42 C 0.69258(15) 0.49302(11) 1.0908(4) 0.0237(9) Uani 1 1 d U . .
H42A H 0.6954 0.4917 1.1737 0.036 Uiso 1 1 calc R . .
H42B H 0.7037 0.5179 1.0650 0.036 Uiso 1 1 calc R . .
H42C H 0.7172 0.4743 1.0569 0.036 Uiso 1 1 calc R . .
C43 C 0.62604(16) 0.48991(10) 0.9249(3) 0.0219(9) Uani 1 1 d U . .
H43A H 0.6494 0.4714 0.8863 0.033 Uiso 1 1 calc R . .
H43B H 0.6378 0.5151 0.9029 0.033 Uiso 1 1 calc R . .
H43C H 0.5871 0.4862 0.9032 0.033 Uiso 1 1 calc R . .
C44 C 0.59564(16) 0.51558(11) 1.1087(3) 0.0237(9) Uani 1 1 d U . .
H44A H 0.5564 0.5103 1.0929 0.035 Uiso 1 1 calc R . .
H44B H 0.6055 0.5400 1.0770 0.035 Uiso 1 1 calc R . .
H44C H 0.6017 0.5158 1.1909 0.035 Uiso 1 1 calc R . .
C45 C 0.52240(16) 0.40283(11) 1.3290(3) 0.0236(9) Uani 1 1 d U . .
C46 C 0.5409(2) 0.37217(17) 1.4075(4) 0.0713(19) Uani 1 1 d U . .
H46A H 0.5791 0.3771 1.4328 0.107 Uiso 1 1 calc R . .
H46B H 0.5396 0.3482 1.3674 0.107 Uiso 1 1 calc R . .
H46C H 0.5161 0.3713 1.4735 0.107 Uiso 1 1 calc R . .
C47 C 0.46449(17) 0.39467(14) 1.2843(4) 0.0438(12) Uani 1 1 d U . .
H47A H 0.4649 0.3711 1.2420 0.066 Uiso 1 1 calc R . .
H47B H 0.4527 0.4150 1.2341 0.066 Uiso 1 1 calc R . .
H47C H 0.4385 0.3927 1.3481 0.066 Uiso 1 1 calc R . .
C48 C 0.5191(2) 0.43900(14) 1.3966(4) 0.0552(15) Uani 1 1 d U . .
H48A H 0.4955 0.4352 1.4634 0.083 Uiso 1 1 calc R . .
H48B H 0.5032 0.4587 1.3489 0.083 Uiso 1 1 calc R . .
H48C H 0.5566 0.4463 1.4209 0.083 Uiso 1 1 calc R . .
C49 C 0.63851(17) 0.24954(11) 0.8930(4) 0.0336(10) Uani 1 1 d DU . .
C50 C 0.66161(18) 0.23190(11) 0.7843(4) 0.0341(11) Uani 1 1 d DU . .
H50A H 0.7013 0.2379 0.7773 0.051 Uiso 1 1 calc R . .
H50B H 0.6415 0.2418 0.7185 0.051 Uiso 1 1 calc R . .
H50C H 0.6568 0.2048 0.7876 0.051 Uiso 1 1 calc R . .
C51 C 0.6699(2) 0.23281(13) 0.9950(4) 0.0563(15) Uani 1 1 d DU . .
H51A H 0.6557 0.2438 1.0654 0.085 Uiso 1 1 calc R . .
H51B H 0.7098 0.2383 0.9879 0.085 Uiso 1 1 calc R . .
H51C H 0.6644 0.2057 0.9967 0.085 Uiso 1 1 calc R . .
C52 C 0.5769(2) 0.23979(14) 0.9034(6) 0.084(2) Uani 1 1 d DU . .
H52A H 0.5617 0.2511 0.9725 0.126 Uiso 1 1 calc R . .
H52B H 0.5726 0.2126 0.9071 0.126 Uiso 1 1 calc R . .
H52C H 0.5568 0.2494 0.8372 0.126 Uiso 1 1 calc R . .
C53 C 0.70171(16) 0.37130(11) 0.7036(3) 0.0206(8) Uani 1 1 d U . .
C54 C 0.66165(17) 0.40258(11) 0.6702(3) 0.0305(10) Uani 1 1 d U . .
H54A H 0.6770 0.4164 0.6057 0.046 Uiso 1 1 calc R . .
H54B H 0.6567 0.4196 0.7346 0.046 Uiso 1 1 calc R . .
H54C H 0.6256 0.3918 0.6491 0.046 Uiso 1 1 calc R . .
C55 C 0.70730(18) 0.34513(11) 0.6028(3) 0.0307(10) Uani 1 1 d U . .
H55A H 0.7347 0.3257 0.6203 0.046 Uiso 1 1 calc R . .
H55B H 0.7196 0.3593 0.5362 0.046 Uiso 1 1 calc R . .
H55C H 0.6712 0.3335 0.5869 0.046 Uiso 1 1 calc R . .
C56 C 0.75955(16) 0.38824(11) 0.7273(3) 0.0289(10) Uani 1 1 d U . .
H56A H 0.7828 0.3698 0.7666 0.043 Uiso 1 1 calc R . .
H56B H 0.7555 0.4105 0.7749 0.043 Uiso 1 1 calc R . .
H56C H 0.7772 0.3952 0.6553 0.043 Uiso 1 1 calc R . .
C57 C 0.65965(13) 0.13337(9) 1.4670(3) 0.0147(7) Uani 1 1 d U . .
C58 C 0.67753(15) 0.15283(11) 1.3694(3) 0.0195(8) Uani 1 1 d U . .
C59 C 0.65681(15) 0.18871(10) 1.3566(3) 0.0186(8) Uani 1 1 d U . .
H59 H 0.6691 0.2025 1.2925 0.022 Uiso 1 1 calc R . .
C60 C 0.61913(15) 0.20657(11) 1.4303(3) 0.0211(9) Uani 1 1 d U . .
C61 C 0.60034(15) 0.18604(10) 1.5228(3) 0.0202(8) Uani 1 1 d U . .
H61 H 0.5741 0.1966 1.5738 0.024 Uiso 1 1 calc R . .
C62 C 0.62012(13) 0.15014(9) 1.5401(3) 0.0146(7) Uani 1 1 d U . .
C63 C 0.60398(14) 0.12180(10) 1.6216(3) 0.0153(8) Uani 1 1 d U . .
C64 C 0.56548(14) 0.12311(10) 1.7094(3) 0.0167(8) Uani 1 1 d U . .
H64 H 0.5459 0.1455 1.7259 0.020 Uiso 1 1 calc R . .
C65 C 0.55617(14) 0.09110(10) 1.7725(3) 0.0171(8) Uani 1 1 d U . .
C66 C 0.58440(14) 0.05836(11) 1.7427(3) 0.0174(8) Uani 1 1 d U . .
H66 H 0.5768 0.0365 1.7855 0.021 Uiso 1 1 calc R . .
C67 C 0.62321(14) 0.05559(10) 1.6541(3) 0.0152(8) Uani 1 1 d U . .
C68 C 0.63403(13) 0.08943(10) 1.5957(3) 0.0147(7) Uani 1 1 d U . .
C69 C 0.71189(15) 0.13672(11) 1.2682(3) 0.0186(8) Uani 1 1 d U . .
C70 C 0.73831(16) 0.09869(10) 1.2886(3) 0.0248(9) Uani 1 1 d U . .
H70A H 0.7103 0.0816 1.3194 0.037 Uiso 1 1 calc R . .
H70B H 0.7690 0.1012 1.3427 0.037 Uiso 1 1 calc R . .
H70C H 0.7525 0.0888 1.2167 0.037 Uiso 1 1 calc R . .
C71 C 0.75934(16) 0.16420(10) 1.2377(3) 0.0248(9) Uani 1 1 d U . .
H71A H 0.7817 0.1693 1.3055 0.037 Uiso 1 1 calc R . .
H71B H 0.7433 0.1876 1.2093 0.037 Uiso 1 1 calc R . .
H71C H 0.7831 0.1531 1.1791 0.037 Uiso 1 1 calc R . .
C72 C 0.67173(16) 0.13281(11) 1.1674(3) 0.0242(9) Uani 1 1 d U . .
H72A H 0.6918 0.1227 1.1019 0.036 Uiso 1 1 calc R . .
H72B H 0.6564 0.1573 1.1481 0.036 Uiso 1 1 calc R . .
H72C H 0.6413 0.1159 1.1880 0.036 Uiso 1 1 calc R . .
C73 C 0.59896(17) 0.24609(11) 1.4033(4) 0.0265(9) Uani 1 1 d U . .
C74 C 0.56087(17) 0.26191(11) 1.4955(4) 0.0314(10) Uani 1 1 d U . .
H74A H 0.5286 0.2455 1.5051 0.047 Uiso 1 1 calc R . .
H74B H 0.5483 0.2869 1.4734 0.047 Uiso 1 1 calc R . .
H74C H 0.5814 0.2635 1.5673 0.047 Uiso 1 1 calc R . .
C75 C 0.56643(19) 0.24511(13) 1.2906(4) 0.0377(11) Uani 1 1 d U . .
H75A H 0.5903 0.2351 1.2305 0.056 Uiso 1 1 calc R . .
H75B H 0.5547 0.2705 1.2705 0.056 Uiso 1 1 calc R . .
H75C H 0.5336 0.2292 1.2992 0.056 Uiso 1 1 calc R . .
C76 C 0.64912(19) 0.27255(12) 1.3914(5) 0.0447(13) Uani 1 1 d U . .
H76A H 0.6703 0.2727 1.4624 0.067 Uiso 1 1 calc R . .
H76B H 0.6359 0.2978 1.3748 0.067 Uiso 1 1 calc R . .
H76C H 0.6731 0.2639 1.3294 0.067 Uiso 1 1 calc R . .
C77 C 0.51283(15) 0.09219(11) 1.8701(3) 0.0222(9) Uani 1 1 d U . .
C78 C 0.52764(17) 0.12326(13) 1.9542(4) 0.0377(11) Uani 1 1 d U . .
H78A H 0.5004 0.1235 2.0162 0.056 Uiso 1 1 calc R . .
H78B H 0.5271 0.1474 1.9151 0.056 Uiso 1 1 calc R . .
H78C H 0.5649 0.1188 1.9852 0.056 Uiso 1 1 calc R . .
C79 C 0.45557(16) 0.10040(12) 1.8189(4) 0.0300(10) Uani 1 1 d U . .
H79A H 0.4471 0.0818 1.7605 0.045 Uiso 1 1 calc R . .
H79B H 0.4557 0.1254 1.7849 0.045 Uiso 1 1 calc R . .
H79C H 0.4272 0.0993 1.8787 0.045 Uiso 1 1 calc R . .
C80 C 0.50895(19) 0.05528(12) 1.9348(4) 0.0401(12) Uani 1 1 d U . .
H80A H 0.4818 0.0577 1.9965 0.060 Uiso 1 1 calc R . .
H80B H 0.5455 0.0490 1.9666 0.060 Uiso 1 1 calc R . .
H80C H 0.4971 0.0355 1.8829 0.060 Uiso 1 1 calc R . .
C81 C 0.64909(15) 0.01789(11) 1.6227(3) 0.0186(8) Uani 1 1 d U . .
C82 C 0.61780(16) -0.01495(10) 1.6765(3) 0.0233(9) Uani 1 1 d U . .
H82A H 0.6200 -0.0131 1.7593 0.035 Uiso 1 1 calc R . .
H82B H 0.6347 -0.0385 1.6516 0.035 Uiso 1 1 calc R . .
H82C H 0.5787 -0.0143 1.6529 0.035 Uiso 1 1 calc R . .
C83 C 0.64801(16) 0.01166(11) 1.4936(3) 0.0226(9) Uani 1 1 d U . .
H83A H 0.6095 0.0128 1.4664 0.034 Uiso 1 1 calc R . .
H83B H 0.6637 -0.0129 1.4759 0.034 Uiso 1 1 calc R . .
H83C H 0.6701 0.0311 1.4561 0.034 Uiso 1 1 calc R . .
C84 C 0.70926(15) 0.01595(11) 1.6672(3) 0.0223(9) Uani 1 1 d U . .
H84A H 0.7314 0.0358 1.6321 0.033 Uiso 1 1 calc R . .
H84B H 0.7254 -0.0084 1.6480 0.033 Uiso 1 1 calc R . .
H84C H 0.7093 0.0192 1.7498 0.033 Uiso 1 1 calc R . .
C85 C 0.82818(14) 0.14011(10) 1.6016(3) 0.0163(8) Uani 1 1 d U . .
C86 C 0.80983(14) 0.15742(10) 1.7020(3) 0.0171(8) Uani 1 1 d U . .
C87 C 0.81838(15) 0.19586(10) 1.7087(3) 0.0204(8) Uani 1 1 d U . .
H87 H 0.8045 0.2084 1.7738 0.024 Uiso 1 1 calc R . .
C88 C 0.84590(15) 0.21750(10) 1.6263(3) 0.0197(8) Uani 1 1 d U . .
C89 C 0.86825(14) 0.19876(10) 1.5337(4) 0.0203(8) Uani 1 1 d U . .
H89 H 0.8891 0.2120 1.4782 0.024 Uiso 1 1 calc R . .
C90 C 0.85998(14) 0.16052(10) 1.5227(3) 0.0163(8) Uani 1 1 d U . .
C91 C 0.88068(14) 0.13395(10) 1.4414(3) 0.0156(8) Uani 1 1 d U . .
C92 C 0.91717(15) 0.13874(10) 1.3503(3) 0.0168(8) Uani 1 1 d U . .
H92 H 0.9302 0.1629 1.3307 0.020 Uiso 1 1 calc R . .
C93 C 0.93405(15) 0.10770(10) 1.2889(3) 0.0183(8) Uani 1 1 d U . .
C94 C 0.91404(14) 0.07259(10) 1.3232(3) 0.0167(8) Uani 1 1 d U . .
H94 H 0.9261 0.0515 1.2811 0.020 Uiso 1 1 calc R . .
C95 C 0.87787(14) 0.06621(10) 1.4140(3) 0.0162(8) Uani 1 1 d U . .
C96 C 0.85987(13) 0.09859(9) 1.4714(3) 0.0140(7) Uani 1 1 d U . .
C97 C 0.78509(15) 0.13607(11) 1.8045(3) 0.0186(8) Uani 1 1 d U . .
C98 C 0.72743(15) 0.12037(12) 1.7756(3) 0.0270(10) Uani 1 1 d U . .
H98A H 0.7077 0.1141 1.8459 0.041 Uiso 1 1 calc R . .
H98B H 0.7316 0.0978 1.7292 0.041 Uiso 1 1 calc R . .
H98C H 0.7061 0.1391 1.7334 0.041 Uiso 1 1 calc R . .
C99 C 0.82410(17) 0.10417(11) 1.8382(3) 0.0272(10) Uani 1 1 d U . .
H99A H 0.8602 0.1144 1.8610 0.041 Uiso 1 1 calc R . .
H99B H 0.8292 0.0874 1.7735 0.041 Uiso 1 1 calc R . .
H99C H 0.8079 0.0903 1.9018 0.041 Uiso 1 1 calc R . .
C100 C 0.77908(17) 0.16097(11) 1.9090(3) 0.0273(9) Uani 1 1 d U . .
H10A H 0.7520 0.1807 1.8933 0.041 Uiso 1 1 calc R . .
H10B H 0.8152 0.1722 1.9273 0.041 Uiso 1 1 calc R . .
H10C H 0.7662 0.1460 1.9734 0.041 Uiso 1 1 calc R . .
C101 C 0.85451(17) 0.25953(11) 1.6382(4) 0.0283(9) Uani 1 1 d U . .
C102 C 0.8344(2) 0.27951(12) 1.5309(4) 0.0497(13) Uani 1 1 d U . .
H10D H 0.8577 0.2721 1.4665 0.075 Uiso 1 1 calc R . .
H10E H 0.8369 0.3066 1.5419 0.075 Uiso 1 1 calc R . .
H10F H 0.7956 0.2726 1.5157 0.075 Uiso 1 1 calc R . .
C103 C 0.82179(17) 0.27658(11) 1.7376(3) 0.0281(10) Uani 1 1 d U . .
H10G H 0.7818 0.2731 1.7249 0.042 Uiso 1 1 calc R . .
H10H H 0.8301 0.3033 1.7430 0.042 Uiso 1 1 calc R . .
H10I H 0.8326 0.2642 1.8084 0.042 Uiso 1 1 calc R . .
C104 C 0.91615(18) 0.26738(13) 1.6590(5) 0.0474(14) Uani 1 1 d U . .
H10J H 0.9274 0.2563 1.7315 0.071 Uiso 1 1 calc R . .
H10K H 0.9223 0.2944 1.6613 0.071 Uiso 1 1 calc R . .
H10L H 0.9383 0.2565 1.5975 0.071 Uiso 1 1 calc R . .
C105 C 0.97285(17) 0.11139(11) 1.1858(4) 0.0267(9) Uani 1 1 d U . .
C106 C 1.0120(2) 0.07830(14) 1.1756(5) 0.0661(17) Uani 1 1 d U . .
H10M H 1.0326 0.0752 1.2467 0.099 Uiso 1 1 calc R . .
H10N H 1.0383 0.0827 1.1134 0.099 Uiso 1 1 calc R . .
H10O H 0.9905 0.0557 1.1600 0.099 Uiso 1 1 calc R . .
C107 C 0.9359(2) 0.11443(17) 1.0788(4) 0.0626(16) Uani 1 1 d U . .
H10P H 0.9595 0.1177 1.0117 0.094 Uiso 1 1 calc R . .
H10Q H 0.9109 0.1359 1.0863 0.094 Uiso 1 1 calc R . .
H10R H 0.9137 0.0916 1.0706 0.094 Uiso 1 1 calc R . .
C108 C 1.00778(19) 0.14673(12) 1.1915(4) 0.0450(13) Uani 1 1 d U . .
H10S H 1.0289 0.1470 1.2627 0.068 Uiso 1 1 calc R . .
H10T H 0.9833 0.1686 1.1885 0.068 Uiso 1 1 calc R . .
H10U H 1.0336 0.1473 1.1272 0.068 Uiso 1 1 calc R . .
C109 C 0.86176(15) 0.02608(10) 1.4463(3) 0.0196(8) Uani 1 1 d U . .
C110 C 0.86584(16) 0.02013(11) 1.5756(3) 0.0219(9) Uani 1 1 d U . .
H11A H 0.9044 0.0239 1.6002 0.033 Uiso 1 1 calc R . .
H11B H 0.8541 -0.0053 1.5944 0.033 Uiso 1 1 calc R . .
H11C H 0.8416 0.0380 1.6145 0.033 Uiso 1 1 calc R . .
C111 C 0.89978(16) -0.00304(10) 1.3913(3) 0.0215(9) Uani 1 1 d U . .
H11D H 0.8945 -0.0027 1.3089 0.032 Uiso 1 1 calc R . .
H11E H 0.8905 -0.0279 1.4207 0.032 Uiso 1 1 calc R . .
H11F H 0.9387 0.0028 1.4092 0.032 Uiso 1 1 calc R . .
C112 C 0.80215(15) 0.01788(11) 1.4055(4) 0.0249(9) Uani 1 1 d U . .
H11G H 0.7763 0.0355 1.4412 0.037 Uiso 1 1 calc R . .
H11H H 0.7919 -0.0077 1.4265 0.037 Uiso 1 1 calc R . .
H11I H 0.8003 0.0206 1.3229 0.037 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0135(2) 0.0208(2) 0.0166(2) 0.00092(18) -0.00025(19) -0.00131(18)
N1 0.0202(15) 0.0127(16) 0.0139(16) 0.0005(12) 0.0011(11) 0.0013(13)
C1 0.0108(16) 0.0188(19) 0.0145(18) -0.0032(15) -0.0014(14) 0.0009(15)
Zn2 0.0140(2) 0.0206(2) 0.0166(2) 0.00059(17) 0.00009(19) -0.00113(19)
N2 0.0165(15) 0.0198(17) 0.0157(17) -0.0022(13) -0.0004(12) -0.0007(13)
C2 0.0156(18) 0.0144(18) 0.0161(19) 0.0031(14) -0.0034(14) -0.0026(15)
N3 0.0153(14) 0.0178(16) 0.0137(16) 0.0006(12) 0.0006(12) 0.0004(12)
C3 0.0162(19) 0.024(2) 0.018(2) 0.0068(16) -0.0031(15) -0.0020(16)
N4 0.0140(15) 0.0167(16) 0.0152(17) -0.0017(12) 0.0016(12) -0.0007(12)
C4 0.0131(17) 0.019(2) 0.0181(19) 0.0000(15) -0.0017(14) 0.0018(15)
C5 0.0145(18) 0.019(2) 0.020(2) -0.0024(15) -0.0024(15) 0.0004(15)
C6 0.0133(18) 0.0169(19) 0.0172(19) 0.0011(15) -0.0023(14) -0.0020(15)
C7 0.0144(17) 0.0140(18) 0.0186(18) -0.0011(16) -0.0039(16) -0.0025(14)
C8 0.0134(17) 0.019(2) 0.021(2) -0.0004(16) -0.0008(15) -0.0025(15)
C9 0.0160(19) 0.018(2) 0.028(2) 0.0038(16) -0.0027(16) -0.0035(15)
C10 0.017(2) 0.023(2) 0.023(2) 0.0068(16) 0.0008(16) -0.0039(16)
C11 0.0120(18) 0.023(2) 0.0176(19) 0.0006(15) -0.0021(14) -0.0031(15)
C12 0.0136(17) 0.0198(18) 0.0190(18) -0.0027(16) 0.0001(16) -0.0034(14)
C13 0.0171(19) 0.019(2) 0.016(2) 0.0034(16) 0.0009(15) -0.0009(16)
C14 0.023(2) 0.019(2) 0.021(2) 0.0011(16) 0.0010(16) 0.0004(16)
C15 0.026(2) 0.019(2) 0.025(2) -0.0003(17) -0.0012(17) 0.0029(17)
C16 0.029(2) 0.020(2) 0.023(2) 0.0020(17) 0.0012(18) -0.0027(17)
C17 0.0173(18) 0.026(2) 0.020(2) 0.0034(16) 0.0027(15) 0.0006(17)
C18 0.049(3) 0.042(3) 0.048(3) 0.017(2) 0.031(2) 0.016(2)
C19 0.041(3) 0.064(3) 0.024(3) -0.017(2) 0.015(2) -0.013(2)
C20 0.017(2) 0.051(3) 0.035(3) 0.002(2) 0.0091(18) 0.005(2)
C21 0.026(2) 0.022(2) 0.032(2) 0.0069(18) 0.0061(17) -0.0006(17)
C22 0.032(2) 0.021(2) 0.039(3) 0.0082(19) 0.000(2) 0.0059(17)
C23 0.037(3) 0.017(2) 0.077(4) 0.011(2) 0.015(2) -0.001(2)
C24 0.039(3) 0.032(3) 0.036(3) 0.012(2) 0.000(2) 0.012(2)
C25 0.0170(19) 0.027(2) 0.019(2) 0.0032(17) 0.0032(15) -0.0006(16)
C26 0.025(2) 0.030(2) 0.020(2) 0.0010(17) -0.0016(17) 0.0002(18)
C27 0.032(2) 0.031(2) 0.0142(19) 0.0033(15) 0.0062(17) 0.003(2)
C28 0.023(2) 0.030(2) 0.026(2) 0.0003(18) 0.0019(17) -0.0049(17)
C29 0.0119(15) 0.0213(18) 0.0156(17) 0.0004(16) -0.0028(15) 0.0007(14)
C30 0.0166(18) 0.0183(19) 0.0193(19) -0.0030(15) -0.0041(15) -0.0005(15)
C31 0.019(2) 0.023(2) 0.019(2) -0.0016(16) -0.0014(16) 0.0013(16)
C32 0.0117(17) 0.027(2) 0.0208(19) 0.0019(16) 0.0001(14) 0.0024(16)
C33 0.0122(18) 0.025(2) 0.024(2) 0.0049(17) -0.0022(15) -0.0036(16)
C34 0.0118(18) 0.0195(19) 0.021(2) 0.0014(15) -0.0028(14) 0.0005(15)
C35 0.0123(17) 0.0235(19) 0.022(2) 0.0040(15) 0.0004(14) 0.0010(15)
C36 0.0172(19) 0.023(2) 0.030(2) 0.0043(17) 0.0011(16) 0.0027(16)
C37 0.0142(18) 0.0186(19) 0.030(2) 0.0020(16) -0.0011(16) 0.0027(15)
C38 0.0145(19) 0.025(2) 0.022(2) -0.0017(16) -0.0023(16) 0.0026(16)
C39 0.0117(18) 0.0191(19) 0.023(2) -0.0018(15) -0.0027(15) 0.0006(15)
C40 0.0148(18) 0.0163(19) 0.0204(19) -0.0005(15) -0.0041(15) 0.0017(15)
C41 0.0179(18) 0.019(2) 0.021(2) -0.0031(16) 0.0000(16) -0.0020(15)
C42 0.020(2) 0.023(2) 0.028(2) -0.0002(18) 0.0003(17) -0.0007(16)
C43 0.025(2) 0.017(2) 0.023(2) -0.0027(16) 0.0009(17) -0.0032(17)
C44 0.026(2) 0.024(2) 0.021(2) -0.0013(17) 0.0001(17) 0.0026(17)
C45 0.0194(19) 0.031(2) 0.021(2) 0.0027(17) 0.0062(15) -0.0006(17)
C46 0.078(4) 0.096(4) 0.040(3) 0.036(3) 0.033(3) 0.046(4)
C47 0.029(2) 0.070(4) 0.033(3) -0.006(2) 0.011(2) -0.012(2)
C48 0.066(3) 0.058(3) 0.041(3) -0.023(2) 0.034(3) -0.029(3)
C49 0.028(2) 0.019(2) 0.054(3) 0.0027(19) 0.010(2) 0.0034(18)
C50 0.041(3) 0.020(2) 0.042(3) -0.0029(19) -0.007(2) 0.001(2)
C51 0.099(4) 0.032(3) 0.038(3) 0.011(2) 0.029(3) 0.025(3)
C52 0.040(3) 0.025(3) 0.187(7) -0.033(4) 0.035(4) -0.019(2)
C53 0.024(2) 0.021(2) 0.017(2) 0.0022(16) -0.0005(16) 0.0006(16)
C54 0.040(2) 0.032(3) 0.019(2) 0.0009(18) -0.0014(18) 0.008(2)
C55 0.042(3) 0.029(2) 0.021(2) -0.0021(18) 0.0049(19) -0.0001(19)
C56 0.025(2) 0.041(3) 0.021(2) -0.0016(17) 0.0010(18) -0.0109(19)
C57 0.0113(16) 0.0196(18) 0.0133(17) 0.0002(16) -0.0017(15) -0.0024(13)
C58 0.0166(19) 0.024(2) 0.0183(19) 0.0001(16) 0.0014(15) -0.0056(15)
C59 0.0157(19) 0.021(2) 0.019(2) 0.0070(16) -0.0030(15) -0.0052(15)
C60 0.0183(19) 0.021(2) 0.024(2) 0.0027(15) -0.0021(15) -0.0020(15)
C61 0.0201(18) 0.0180(19) 0.023(2) -0.0010(16) -0.0010(17) -0.0024(15)
C62 0.0146(17) 0.0145(18) 0.0148(18) 0.0010(15) -0.0034(15) -0.0041(13)
C63 0.0146(18) 0.0162(19) 0.0151(19) 0.0020(14) -0.0024(14) -0.0028(15)
C64 0.0122(18) 0.017(2) 0.021(2) -0.0011(15) 0.0004(15) 0.0007(15)
C65 0.0111(17) 0.022(2) 0.0184(19) 0.0003(15) 0.0008(14) -0.0009(15)
C66 0.0158(19) 0.022(2) 0.0142(19) 0.0025(15) -0.0022(15) -0.0027(15)
C67 0.0128(18) 0.0199(19) 0.0129(18) -0.0008(14) -0.0037(14) -0.0013(15)
C68 0.0102(16) 0.0199(19) 0.0139(17) 0.0012(15) -0.0008(14) -0.0008(15)
C69 0.0179(19) 0.025(2) 0.0131(19) 0.0028(16) 0.0022(15) -0.0031(16)
C70 0.027(2) 0.029(2) 0.019(2) 0.0027(16) 0.0009(17) 0.0008(18)
C71 0.020(2) 0.033(2) 0.022(2) -0.0004(17) 0.0036(17) -0.0052(18)
C72 0.027(2) 0.029(2) 0.017(2) 0.0032(17) -0.0008(17) -0.0016(18)
C73 0.028(2) 0.021(2) 0.031(2) 0.0069(18) 0.0027(18) 0.0019(17)
C74 0.038(2) 0.022(2) 0.034(3) 0.0028(18) 0.0000(18) 0.0060(18)
C75 0.042(3) 0.040(3) 0.031(3) 0.009(2) 0.004(2) 0.019(2)
C76 0.040(3) 0.017(2) 0.077(4) 0.007(2) 0.014(3) -0.002(2)
C77 0.0203(19) 0.024(2) 0.022(2) 0.0017(16) 0.0050(16) -0.0011(17)
C78 0.033(2) 0.054(3) 0.026(3) -0.006(2) 0.009(2) -0.011(2)
C79 0.023(2) 0.036(3) 0.031(3) -0.002(2) 0.0061(18) 0.0019(19)
C80 0.043(3) 0.040(3) 0.038(3) 0.018(2) 0.025(2) 0.010(2)
C81 0.0190(19) 0.021(2) 0.016(2) 0.0014(16) 0.0008(16) -0.0008(16)
C82 0.028(2) 0.017(2) 0.025(2) 0.0019(17) 0.0049(18) 0.0016(17)
C83 0.023(2) 0.024(2) 0.021(2) -0.0036(16) 0.0024(16) -0.0039(17)
C84 0.021(2) 0.023(2) 0.023(2) 0.0024(17) -0.0009(17) 0.0039(17)
C85 0.0130(18) 0.0202(19) 0.0156(18) -0.0002(15) 0.0000(14) -0.0012(15)
C86 0.0132(18) 0.020(2) 0.0179(19) 0.0024(15) -0.0005(14) 0.0006(15)
C87 0.0164(19) 0.024(2) 0.021(2) -0.0014(16) 0.0024(15) 0.0040(16)
C88 0.0146(18) 0.0184(19) 0.026(2) -0.0039(15) 0.0010(15) 0.0010(15)
C89 0.0180(18) 0.0178(19) 0.025(2) 0.0039(17) 0.0028(17) -0.0018(15)
C90 0.0134(17) 0.0190(19) 0.0164(18) -0.0007(16) 0.0003(15) 0.0010(14)
C91 0.0130(17) 0.0197(19) 0.0142(19) -0.0008(14) 0.0006(14) 0.0025(14)
C92 0.0179(19) 0.0126(19) 0.020(2) 0.0037(15) 0.0010(15) 0.0003(15)
C93 0.0183(19) 0.020(2) 0.0168(19) 0.0004(15) 0.0017(15) 0.0034(16)
C94 0.0141(18) 0.020(2) 0.0163(19) -0.0026(15) 0.0000(15) 0.0006(15)
C95 0.0158(18) 0.0162(18) 0.0165(18) -0.0016(15) -0.0047(15) -0.0014(15)
C96 0.0099(15) 0.0174(17) 0.0146(18) -0.0022(15) -0.0001(14) -0.0021(13)
C97 0.0142(18) 0.023(2) 0.018(2) -0.0005(16) 0.0009(15) 0.0001(15)
C98 0.023(2) 0.035(3) 0.023(2) -0.0005(18) -0.0002(17) -0.0067(18)
C99 0.032(2) 0.027(2) 0.022(2) 0.0032(18) 0.0064(18) 0.0085(18)
C100 0.037(2) 0.025(2) 0.020(2) -0.0032(18) 0.0074(18) -0.0037(18)
C101 0.029(2) 0.018(2) 0.038(2) -0.0029(17) 0.0100(18) 0.0018(17)
C102 0.095(4) 0.022(2) 0.032(3) 0.004(2) 0.020(3) 0.017(2)
C103 0.031(2) 0.023(2) 0.030(2) -0.0068(18) 0.0050(18) 0.0011(18)
C104 0.033(3) 0.027(3) 0.083(4) -0.018(3) 0.020(2) -0.009(2)
C105 0.030(2) 0.024(2) 0.026(2) 0.0007(18) 0.0144(17) 0.0025(17)
C106 0.062(3) 0.037(3) 0.100(5) 0.008(3) 0.059(3) 0.012(3)
C107 0.070(4) 0.097(5) 0.021(3) 0.002(3) 0.009(2) -0.014(3)
C108 0.047(3) 0.036(3) 0.052(3) -0.004(2) 0.032(2) -0.005(2)
C109 0.0208(19) 0.018(2) 0.020(2) -0.0044(16) 0.0007(16) -0.0006(15)
C110 0.024(2) 0.020(2) 0.022(2) 0.0000(16) -0.0004(16) 0.0007(17)
C111 0.026(2) 0.016(2) 0.023(2) -0.0009(17) -0.0011(17) -0.0012(16)
C112 0.023(2) 0.021(2) 0.031(2) -0.0047(19) 0.0003(18) -0.0054(17)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 1.867(3) . ?
Zn1 N2 1.886(3) . ?
N1 C1 1.427(4) . ?
N1 C12 1.436(5) . ?
C1 C6 1.405(5) . ?
C1 C2 1.411(5) . ?
Zn2 N3 1.870(3) . ?
Zn2 N4 1.887(3) . ?
N2 C29 1.430(4) . ?
N2 C40 1.452(5) . ?
C2 C3 1.407(5) . ?
C2 C13 1.534(5) . ?
N3 C68 1.431(4) . ?
N3 C57 1.436(4) . ?
C3 C4 1.399(5) . ?
N4 C85 1.435(5) . ?
N4 C96 1.435(4) . ?
C4 C5 1.385(5) . ?
C4 C17 1.544(5) . ?
C5 C6 1.391(5) . ?
C6 C7 1.437(5) . ?
C7 C8 1.394(5) . ?
C7 C12 1.413(5) . ?
C8 C9 1.379(5) . ?
C9 C10 1.401(5) . ?
C9 C21 1.533(5) . ?
C10 C11 1.396(5) . ?
C11 C12 1.422(5) . ?
C11 C25 1.544(5) . ?
C13 C16 1.535(5) . ?
C13 C14 1.538(5) . ?
C13 C15 1.540(5) . ?
C17 C18 1.524(6) . ?
C17 C19 1.534(6) . ?
C17 C20 1.537(5) . ?
C21 C24 1.537(6) . ?
C21 C22 1.537(6) . ?
C21 C23 1.539(6) . ?
C25 C27 1.528(5) . ?
C25 C28 1.539(5) . ?
C25 C26 1.553(5) . ?
C29 C30 1.409(5) . ?
C29 C34 1.412(5) . ?
C30 C31 1.395(5) . ?
C30 C41 1.539(5) . ?
C31 C32 1.402(5) . ?
C32 C33 1.377(5) . ?
C32 C45 1.548(5) . ?
C33 C34 1.389(5) . ?
C34 C35 1.450(5) . ?
C35 C36 1.378(5) . ?
C35 C40 1.412(5) . ?
C36 C37 1.389(5) . ?
C37 C38 1.408(5) . ?
C37 C49 1.536(5) . ?
C38 C39 1.387(5) . ?
C39 C40 1.407(5) . ?
C39 C53 1.542(5) . ?
C41 C44 1.534(5) . ?
C41 C42 1.540(5) . ?
C41 C43 1.542(5) . ?
C45 C46 1.503(6) . ?
C45 C47 1.516(6) . ?
C45 C48 1.523(6) . ?
C49 C52 1.527(6) . ?
C49 C50 1.532(5) . ?
C49 C51 1.542(5) . ?
C53 C55 1.519(5) . ?
C53 C54 1.529(5) . ?
C53 C56 1.542(5) . ?
C57 C58 1.412(5) . ?
C57 C62 1.416(5) . ?
C58 C59 1.387(5) . ?
C58 C69 1.561(5) . ?
C59 C60 1.408(5) . ?
C60 C61 1.390(5) . ?
C60 C73 1.530(5) . ?
C61 C62 1.386(5) . ?
C62 C63 1.450(5) . ?
C63 C64 1.389(5) . ?
C63 C68 1.400(5) . ?
C64 C65 1.385(5) . ?
C65 C66 1.400(5) . ?
C65 C77 1.553(5) . ?
C66 C67 1.404(5) . ?
C67 C68 1.418(5) . ?
C67 C81 1.533(5) . ?
C69 C70 1.522(5) . ?
C69 C72 1.536(5) . ?
C69 C71 1.548(5) . ?
C73 C74 1.530(6) . ?
C73 C76 1.540(6) . ?
C73 C75 1.541(6) . ?
C77 C80 1.529(5) . ?
C77 C79 1.531(5) . ?
C77 C78 1.532(6) . ?
C81 C82 1.533(5) . ?
C81 C83 1.538(5) . ?
C81 C84 1.539(5) . ?
C85 C86 1.407(5) . ?
C85 C90 1.408(5) . ?
C86 C87 1.395(5) . ?
C86 C97 1.548(5) . ?
C87 C88 1.407(5) . ?
C88 C89 1.389(5) . ?
C88 C101 1.527(5) . ?
C89 C90 1.390(5) . ?
C90 C91 1.439(5) . ?
C91 C92 1.396(5) . ?
C91 C96 1.407(5) . ?
C92 C93 1.387(5) . ?
C93 C94 1.406(5) . ?
C93 C105 1.537(5) . ?
C94 C95 1.397(5) . ?
C95 C96 1.411(5) . ?
C95 C109 1.537(5) . ?
C97 C100 1.527(5) . ?
C97 C99 1.531(5) . ?
C97 C98 1.533(5) . ?
C101 C104 1.527(6) . ?
C101 C102 1.532(6) . ?
C101 C103 1.537(5) . ?
C105 C106 1.519(6) . ?
C105 C108 1.521(6) . ?
C105 C107 1.547(6) . ?
C109 C111 1.530(5) . ?
C109 C112 1.539(5) . ?
C109 C110 1.542(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 N2 169.03(12) . . ?
C1 N1 C12 104.7(3) . . ?
C1 N1 Zn1 116.8(2) . . ?
C12 N1 Zn1 108.0(2) . . ?
C6 C1 C2 120.6(3) . . ?
C6 C1 N1 110.6(3) . . ?
C2 C1 N1 128.7(3) . . ?
N3 Zn2 N4 169.50(13) . . ?
C29 N2 C40 104.4(3) . . ?
C29 N2 Zn1 114.6(2) . . ?
C40 N2 Zn1 103.1(2) . . ?
C3 C2 C1 115.2(3) . . ?
C3 C2 C13 120.2(3) . . ?
C1 C2 C13 124.6(3) . . ?
C68 N3 C57 104.7(3) . . ?
C68 N3 Zn2 116.9(2) . . ?
C57 N3 Zn2 107.0(2) . . ?
C4 C3 C2 125.2(3) . . ?
C85 N4 C96 104.5(3) . . ?
C85 N4 Zn2 105.3(2) . . ?
C96 N4 Zn2 114.6(2) . . ?
C5 C4 C3 117.4(3) . . ?
C5 C4 C17 120.0(3) . . ?
C3 C4 C17 122.6(3) . . ?
C4 C5 C6 120.2(3) . . ?
C5 C6 C1 121.3(3) . . ?
C5 C6 C7 131.4(3) . . ?
C1 C6 C7 107.3(3) . . ?
C8 C7 C12 122.2(4) . . ?
C8 C7 C6 130.5(4) . . ?
C12 C7 C6 106.9(3) . . ?
C9 C8 C7 119.8(4) . . ?
C8 C9 C10 117.1(3) . . ?
C8 C9 C21 123.4(4) . . ?
C10 C9 C21 119.3(3) . . ?
C11 C10 C9 126.1(4) . . ?
C10 C11 C12 115.3(3) . . ?
C10 C11 C25 117.2(3) . . ?
C12 C11 C25 127.2(3) . . ?
C7 C12 C11 119.3(3) . . ?
C7 C12 N1 110.3(3) . . ?
C11 C12 N1 130.1(3) . . ?
C2 C13 C16 112.7(3) . . ?
C2 C13 C14 110.2(3) . . ?
C16 C13 C14 106.2(3) . . ?
C2 C13 C15 110.1(3) . . ?
C16 C13 C15 106.9(3) . . ?
C14 C13 C15 110.5(3) . . ?
C18 C17 C19 108.8(4) . . ?
C18 C17 C20 107.7(3) . . ?
C19 C17 C20 109.1(3) . . ?
C18 C17 C4 112.8(3) . . ?
C19 C17 C4 109.4(3) . . ?
C20 C17 C4 109.0(3) . . ?
C9 C21 C24 108.5(3) . . ?
C9 C21 C22 111.8(3) . . ?
C24 C21 C22 108.8(3) . . ?
C9 C21 C23 110.7(3) . . ?
C24 C21 C23 109.1(4) . . ?
C22 C21 C23 107.8(4) . . ?
C27 C25 C28 107.2(3) . . ?
C27 C25 C11 115.7(3) . . ?
C28 C25 C11 110.0(3) . . ?
C27 C25 C26 107.2(3) . . ?
C28 C25 C26 109.2(3) . . ?
C11 C25 C26 107.4(3) . . ?
C30 C29 C34 119.8(3) . . ?
C30 C29 N2 129.6(3) . . ?
C34 C29 N2 110.6(3) . . ?
C31 C30 C29 115.9(3) . . ?
C31 C30 C41 120.3(3) . . ?
C29 C30 C41 123.7(3) . . ?
C30 C31 C32 124.9(4) . . ?
C33 C32 C31 118.0(3) . . ?
C33 C32 C45 120.2(3) . . ?
C31 C32 C45 121.7(3) . . ?
C32 C33 C34 119.5(4) . . ?
C33 C34 C29 121.9(3) . . ?
C33 C34 C35 130.6(4) . . ?
C29 C34 C35 107.4(3) . . ?
C36 C35 C40 121.6(4) . . ?
C36 C35 C34 131.7(4) . . ?
C40 C35 C34 106.6(3) . . ?
C35 C36 C37 119.6(4) . . ?
C36 C37 C38 117.3(4) . . ?
C36 C37 C49 119.6(4) . . ?
C38 C37 C49 123.2(4) . . ?
C39 C38 C37 125.4(4) . . ?
C38 C39 C40 115.1(3) . . ?
C38 C39 C53 120.8(3) . . ?
C40 C39 C53 123.9(3) . . ?
C39 C40 C35 120.4(3) . . ?
C39 C40 N2 129.0(3) . . ?
C35 C40 N2 110.4(3) . . ?
C44 C41 C30 112.6(3) . . ?
C44 C41 C42 107.2(3) . . ?
C30 C41 C42 108.7(3) . . ?
C44 C41 C43 106.5(3) . . ?
C30 C41 C43 111.6(3) . . ?
C42 C41 C43 110.2(3) . . ?
C46 C45 C47 110.1(4) . . ?
C46 C45 C48 108.4(4) . . ?
C47 C45 C48 107.3(4) . . ?
C46 C45 C32 110.5(3) . . ?
C47 C45 C32 108.3(3) . . ?
C48 C45 C32 112.2(3) . . ?
C52 C49 C50 108.9(4) . . ?
C52 C49 C37 109.0(3) . . ?
C50 C49 C37 113.2(3) . . ?
C52 C49 C51 108.9(4) . . ?
C50 C49 C51 108.3(3) . . ?
C37 C49 C51 108.4(4) . . ?
C55 C53 C54 107.9(3) . . ?
C55 C53 C56 107.7(3) . . ?
C54 C53 C56 109.0(3) . . ?
C55 C53 C39 112.0(3) . . ?
C54 C53 C39 109.5(3) . . ?
C56 C53 C39 110.7(3) . . ?
C58 C57 C62 119.4(3) . . ?
C58 C57 N3 130.1(3) . . ?
C62 C57 N3 110.3(3) . . ?
C59 C58 C57 115.9(3) . . ?
C59 C58 C69 116.7(3) . . ?
C57 C58 C69 126.9(3) . . ?
C58 C59 C60 125.8(3) . . ?
C61 C60 C59 116.9(4) . . ?
C61 C60 C73 123.4(3) . . ?
C59 C60 C73 119.7(3) . . ?
C62 C61 C60 119.7(4) . . ?
C61 C62 C57 122.2(3) . . ?
C61 C62 C63 131.0(3) . . ?
C57 C62 C63 106.6(3) . . ?
C64 C63 C68 122.3(3) . . ?
C64 C63 C62 130.4(3) . . ?
C68 C63 C62 107.3(3) . . ?
C65 C64 C63 118.7(3) . . ?
C64 C65 C66 118.8(3) . . ?
C64 C65 C77 119.0(3) . . ?
C66 C65 C77 122.1(3) . . ?
C65 C66 C67 124.6(3) . . ?
C66 C67 C68 115.0(3) . . ?
C66 C67 C81 120.8(3) . . ?
C68 C67 C81 124.2(3) . . ?
C63 C68 C67 120.5(3) . . ?
C63 C68 N3 110.8(3) . . ?
C67 C68 N3 128.6(3) . . ?
C70 C69 C72 107.6(3) . . ?
C70 C69 C71 107.4(3) . . ?
C72 C69 C71 110.0(3) . . ?
C70 C69 C58 115.5(3) . . ?
C72 C69 C58 107.0(3) . . ?
C71 C69 C58 109.3(3) . . ?
C60 C73 C74 112.6(3) . . ?
C60 C73 C76 109.9(3) . . ?
C74 C73 C76 107.7(4) . . ?
C60 C73 C75 108.6(3) . . ?
C74 C73 C75 108.5(3) . . ?
C76 C73 C75 109.4(4) . . ?
C80 C77 C79 107.9(3) . . ?
C80 C77 C78 108.6(4) . . ?
C79 C77 C78 108.9(3) . . ?
C80 C77 C65 112.9(3) . . ?
C79 C77 C65 108.4(3) . . ?
C78 C77 C65 110.0(3) . . ?
C67 C81 C82 112.2(3) . . ?
C67 C81 C83 111.1(3) . . ?
C82 C81 C83 106.8(3) . . ?
C67 C81 C84 109.8(3) . . ?
C82 C81 C84 106.6(3) . . ?
C83 C81 C84 110.3(3) . . ?
C86 C85 C90 119.8(3) . . ?
C86 C85 N4 129.2(3) . . ?
C90 C85 N4 110.8(3) . . ?
C87 C86 C85 115.9(3) . . ?
C87 C86 C97 120.0(3) . . ?
C85 C86 C97 124.0(3) . . ?
C86 C87 C88 125.1(4) . . ?
C89 C88 C87 117.2(3) . . ?
C89 C88 C101 119.8(3) . . ?
C87 C88 C101 122.9(3) . . ?
C88 C89 C90 119.6(4) . . ?
C89 C90 C85 121.8(3) . . ?
C89 C90 C91 131.6(3) . . ?
C85 C90 C91 106.5(3) . . ?
C92 C91 C96 121.8(3) . . ?
C92 C91 C90 130.4(3) . . ?
C96 C91 C90 107.8(3) . . ?
C93 C92 C91 119.1(3) . . ?
C92 C93 C94 117.9(3) . . ?
C92 C93 C105 121.4(3) . . ?
C94 C93 C105 120.8(3) . . ?
C95 C94 C93 125.4(3) . . ?
C94 C95 C96 115.0(3) . . ?
C94 C95 C109 119.9(3) . . ?
C96 C95 C109 125.0(3) . . ?
C91 C96 C95 120.7(3) . . ?
C91 C96 N4 110.1(3) . . ?
C95 C96 N4 129.0(3) . . ?
C100 C97 C99 106.5(3) . . ?
C100 C97 C98 107.9(3) . . ?
C99 C97 C98 109.7(3) . . ?
C100 C97 C86 112.1(3) . . ?
C99 C97 C86 109.6(3) . . ?
C98 C97 C86 110.8(3) . . ?
C88 C101 C104 109.1(3) . . ?
C88 C101 C102 110.0(4) . . ?
C104 C101 C102 110.7(4) . . ?
C88 C101 C103 113.1(3) . . ?
C104 C101 C103 107.5(4) . . ?
C102 C101 C103 106.4(3) . . ?
C106 C105 C108 108.1(4) . . ?
C106 C105 C93 111.8(3) . . ?
C108 C105 C93 111.8(3) . . ?
C106 C105 C107 110.3(4) . . ?
C108 C105 C107 107.1(4) . . ?
C93 C105 C107 107.6(3) . . ?
C111 C109 C95 112.5(3) . . ?
C111 C109 C112 107.0(3) . . ?
C95 C109 C112 109.6(3) . . ?
C111 C109 C110 106.6(3) . . ?
C95 C109 C110 111.0(3) . . ?
C112 C109 C110 109.9(3) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.999

_refine_diff_density_max         0.59
_refine_diff_density_min         -0.69
_refine_diff_density_rms         0.06

#=== END of CIF

data_2
_database_code_depnum_ccdc_archive 'CCDC 783805'
#TrackingRef '- DLKays MCarb2 cif file.txt'

# CDCBTB

_refine_special_details          
;
The lattice toluene molecule was disordered over three positions.
The disorder was successfully modelled using 39:33:28 occupancy levels,
isotropic displacement parameters and optimised bond geometries.
;

_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H80 Cd N2, C7 H8'
_chemical_formula_sum            'C63 H88 Cd N2'
_chemical_formula_weight         985.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

_cell_length_a                   12.192(2)
_cell_length_b                   14.983(3)
_cell_length_c                   16.507(3)
_cell_angle_alpha                68.19(3)
_cell_angle_beta                 82.75(3)
_cell_angle_gamma                81.36(3)
_cell_volume                     2759.5(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4695
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      27.2235

_exptl_crystal_description       PLATE
_exptl_crystal_colour            GREEN
_exptl_crystal_size_min          0.05
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_max          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1056
_exptl_absorpt_coefficient_mu    0.435
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6956
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS 2007/2'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 8.192
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        0
_diffrn_reflns_number            24741
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_av_sigmaI/netI    0.076
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.33
_diffrn_reflns_theta_max         27.50
_reflns_number_total             12387
_reflns_number_gt                7795
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART version 5.624 (Bruker, 2001)'
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2002)'
_computing_data_reduction        'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'enCIFer(Allen et al.,2004);PLATON(Spek,2003)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0895P)^2^+2.9082P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12387
_refine_ls_number_parameters     622
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.103
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.179
_refine_ls_wR_factor_gt          0.150
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_restrained_S_all      1.02
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.5000 0.5000 0.5000 0.02455(13) Uani 1 2 d S . .
Cd2 Cd 1.0000 0.0000 0.0000 0.02882(14) Uani 1 2 d S . .
N1 N 0.5563(3) 0.5466(2) 0.5917(2) 0.0212(7) Uani 1 1 d . . .
C1 C 0.6795(3) 0.6650(3) 0.4800(3) 0.0236(9) Uani 1 1 d . . .
N2 N 1.0572(3) 0.1126(2) 0.0259(2) 0.0207(7) Uani 1 1 d . . .
C2 C 0.6771(3) 0.7625(3) 0.4273(3) 0.0265(9) Uani 1 1 d . . .
H2 H 0.7421 0.7829 0.3906 0.032 Uiso 1 1 calc R . .
C3 C 0.5864(4) 0.8327(3) 0.4243(3) 0.0269(10) Uani 1 1 d . . .
C4 C 0.4932(3) 0.8069(3) 0.4807(3) 0.0246(9) Uani 1 1 d . . .
H4 H 0.4315 0.8537 0.4813 0.030 Uiso 1 1 calc R . .
C5 C 0.4913(3) 0.7111(3) 0.5365(3) 0.0212(8) Uani 1 1 d . . .
C6 C 0.4075(3) 0.6608(3) 0.6017(3) 0.0208(9) Uani 1 1 d . . .
C7 C 0.3022(3) 0.6914(3) 0.6314(3) 0.0209(9) Uani 1 1 d . . .
H7 H 0.2728 0.7575 0.6078 0.025 Uiso 1 1 calc R . .
C8 C 0.2404(3) 0.6251(3) 0.6953(3) 0.0202(8) Uani 1 1 d . . .
C9 C 0.2900(3) 0.5280(3) 0.7317(3) 0.0233(9) Uani 1 1 d . . .
H9 H 0.2482 0.4831 0.7769 0.028 Uiso 1 1 calc R . .
C10 C 0.3953(3) 0.4945(3) 0.7055(3) 0.0218(9) Uani 1 1 d . . .
C11 C 0.4517(3) 0.5631(3) 0.6355(3) 0.0199(8) Uani 1 1 d . . .
C12 C 0.5807(3) 0.6401(3) 0.5344(3) 0.0214(9) Uani 1 1 d . . .
C13 C 0.8350(5) 0.5713(5) 0.5693(4) 0.064(2) Uani 1 1 d . . .
H13A H 0.8548 0.6312 0.5717 0.096 Uiso 1 1 calc R . .
H13B H 0.9020 0.5251 0.5731 0.096 Uiso 1 1 calc R . .
H13C H 0.7810 0.5434 0.6184 0.096 Uiso 1 1 calc R . .
C14 C 0.7839(3) 0.5933(3) 0.4833(3) 0.0285(10) Uani 1 1 d . . .
C15 C 0.7609(4) 0.4980(4) 0.4791(3) 0.0352(11) Uani 1 1 d . . .
H15A H 0.7118 0.4654 0.5301 0.053 Uiso 1 1 calc R . .
H15B H 0.8312 0.4565 0.4790 0.053 Uiso 1 1 calc R . .
H15C H 0.7248 0.5107 0.4255 0.053 Uiso 1 1 calc R . .
C16 C 0.8686(5) 0.6351(4) 0.4060(5) 0.069(2) Uani 1 1 d . . .
H16A H 0.8318 0.6589 0.3512 0.103 Uiso 1 1 calc R . .
H16B H 0.9291 0.5845 0.4045 0.103 Uiso 1 1 calc R . .
H16C H 0.8989 0.6886 0.4129 0.103 Uiso 1 1 calc R . .
C17 C 0.5950(4) 0.9383(3) 0.3598(3) 0.0315(11) Uani 1 1 d . . .
C18 C 0.6489(5) 0.9386(4) 0.2713(3) 0.0502(15) Uani 1 1 d . . .
H18A H 0.6468 1.0053 0.2295 0.075 Uiso 1 1 calc R . .
H18B H 0.6082 0.9011 0.2500 0.075 Uiso 1 1 calc R . .
H18C H 0.7264 0.9095 0.2776 0.075 Uiso 1 1 calc R . .
C19 C 0.6638(5) 0.9870(4) 0.3979(4) 0.0450(13) Uani 1 1 d . . .
H19A H 0.7385 0.9516 0.4061 0.067 Uiso 1 1 calc R . .
H19B H 0.6281 0.9872 0.4545 0.067 Uiso 1 1 calc R . .
H19C H 0.6695 1.0538 0.3578 0.067 Uiso 1 1 calc R . .
C20 C 0.4791(4) 0.9955(4) 0.3450(4) 0.0588(19) Uani 1 1 d . . .
H20A H 0.4460 1.0034 0.3995 0.088 Uiso 1 1 calc R . .
H20B H 0.4316 0.9604 0.3266 0.088 Uiso 1 1 calc R . .
H20C H 0.4857 1.0593 0.2994 0.088 Uiso 1 1 calc R . .
C21 C 0.1202(3) 0.6517(3) 0.7275(3) 0.0252(9) Uani 1 1 d . . .
C22 C 0.0874(4) 0.7614(3) 0.6933(3) 0.0301(10) Uani 1 1 d . . .
H22A H 0.1427 0.7931 0.7078 0.045 Uiso 1 1 calc R . .
H22B H 0.0142 0.7760 0.7205 0.045 Uiso 1 1 calc R . .
H22C H 0.0843 0.7851 0.6296 0.045 Uiso 1 1 calc R . .
C23 C 0.1062(4) 0.6153(3) 0.8283(3) 0.0302(10) Uani 1 1 d . . .
H23A H 0.1180 0.5445 0.8519 0.045 Uiso 1 1 calc R . .
H23B H 0.0309 0.6372 0.8472 0.045 Uiso 1 1 calc R . .
H23C H 0.1608 0.6412 0.8499 0.045 Uiso 1 1 calc R . .
C24 C 0.0412(4) 0.6049(4) 0.6942(3) 0.0330(11) Uani 1 1 d . . .
H24A H 0.0474 0.6303 0.6300 0.049 Uiso 1 1 calc R . .
H24B H -0.0355 0.6199 0.7155 0.049 Uiso 1 1 calc R . .
H24C H 0.0610 0.5346 0.7157 0.049 Uiso 1 1 calc R . .
C25 C 0.4499(3) 0.3911(3) 0.7538(3) 0.0246(9) Uani 1 1 d . . .
C26 C 0.5496(4) 0.4002(4) 0.7973(3) 0.0358(11) Uani 1 1 d . . .
H26A H 0.6041 0.4351 0.7522 0.054 Uiso 1 1 calc R . .
H26B H 0.5841 0.3356 0.8309 0.054 Uiso 1 1 calc R . .
H26C H 0.5242 0.4359 0.8367 0.054 Uiso 1 1 calc R . .
C27 C 0.4914(4) 0.3367(3) 0.6924(3) 0.0356(11) Uani 1 1 d . . .
H27A H 0.4318 0.3407 0.6561 0.053 Uiso 1 1 calc R . .
H27B H 0.5139 0.2687 0.7267 0.053 Uiso 1 1 calc R . .
H27C H 0.5554 0.3655 0.6547 0.053 Uiso 1 1 calc R . .
C28 C 0.3706(4) 0.3306(4) 0.8253(4) 0.0452(14) Uani 1 1 d . . .
H28A H 0.3461 0.3624 0.8678 0.068 Uiso 1 1 calc R . .
H28B H 0.4090 0.2662 0.8550 0.068 Uiso 1 1 calc R . .
H28C H 0.3058 0.3244 0.7991 0.068 Uiso 1 1 calc R . .
C29 C 0.8936(3) 0.2373(3) -0.0353(3) 0.0207(8) Uani 1 1 d . . .
C30 C 0.7883(3) 0.2715(3) -0.0107(3) 0.0231(9) Uani 1 1 d . . .
H30 H 0.7463 0.3189 -0.0551 0.028 Uiso 1 1 calc R . .
C31 C 0.7379(3) 0.2412(3) 0.0764(3) 0.0209(8) Uani 1 1 d . . .
C32 C 0.7987(3) 0.1729(3) 0.1416(3) 0.0217(9) Uani 1 1 d . . .
H32 H 0.7680 0.1516 0.2006 0.026 Uiso 1 1 calc R . .
C33 C 0.9061(3) 0.1356(3) 0.1199(3) 0.0207(9) Uani 1 1 d . . .
C34 C 0.9897(3) 0.0656(3) 0.1726(3) 0.0212(8) Uani 1 1 d . . .
C35 C 0.9919(3) 0.0122(3) 0.2617(3) 0.0227(9) Uani 1 1 d . . .
H35 H 0.9293 0.0175 0.3008 0.027 Uiso 1 1 calc R . .
C36 C 1.0869(3) -0.0488(3) 0.2926(3) 0.0227(9) Uani 1 1 d . . .
C37 C 1.1794(3) -0.0520(3) 0.2332(3) 0.0242(9) Uani 1 1 d . . .
H37 H 1.2452 -0.0914 0.2560 0.029 Uiso 1 1 calc R . .
C38 C 1.1811(3) -0.0013(3) 0.1434(3) 0.0228(9) Uani 1 1 d . . .
C39 C 1.0806(3) 0.0563(3) 0.1140(3) 0.0213(9) Uani 1 1 d . . .
C40 C 0.9509(3) 0.1639(3) 0.0335(3) 0.0191(8) Uani 1 1 d . . .
C41 C 0.9493(3) 0.2785(3) -0.1282(3) 0.0230(9) Uani 1 1 d . . .
C42 C 1.0457(4) 0.3302(4) -0.1258(3) 0.0358(11) Uani 1 1 d . . .
H42A H 1.0180 0.3831 -0.1046 0.054 Uiso 1 1 calc R . .
H42B H 1.0822 0.3565 -0.1848 0.054 Uiso 1 1 calc R . .
H42C H 1.0993 0.2845 -0.0864 0.054 Uiso 1 1 calc R . .
C43 C 0.9921(4) 0.1994(4) -0.1661(3) 0.0346(11) Uani 1 1 d . . .
H43A H 1.0539 0.1575 -0.1335 0.052 Uiso 1 1 calc R . .
H43B H 1.0180 0.2294 -0.2278 0.052 Uiso 1 1 calc R . .
H43C H 0.9319 0.1608 -0.1613 0.052 Uiso 1 1 calc R . .
C44 C 0.8684(4) 0.3518(4) -0.1921(3) 0.0427(13) Uani 1 1 d . . .
H44A H 0.8048 0.3199 -0.1943 0.064 Uiso 1 1 calc R . .
H44B H 0.9067 0.3762 -0.2506 0.064 Uiso 1 1 calc R . .
H44C H 0.8420 0.4058 -0.1721 0.064 Uiso 1 1 calc R . .
C45 C 0.6188(3) 0.2828(3) 0.0948(3) 0.0240(9) Uani 1 1 d . . .
C46 C 0.5383(4) 0.2390(4) 0.0597(4) 0.0404(12) Uani 1 1 d . . .
H46A H 0.5573 0.2530 -0.0030 0.061 Uiso 1 1 calc R . .
H46B H 0.4620 0.2671 0.0688 0.061 Uiso 1 1 calc R . .
H46C H 0.5443 0.1688 0.0908 0.061 Uiso 1 1 calc R . .
C47 C 0.6028(4) 0.3926(3) 0.0515(3) 0.0396(12) Uani 1 1 d . . .
H47A H 0.6554 0.4206 0.0728 0.059 Uiso 1 1 calc R . .
H47B H 0.5265 0.4169 0.0659 0.059 Uiso 1 1 calc R . .
H47C H 0.6160 0.4108 -0.0121 0.059 Uiso 1 1 calc R . .
C48 C 0.5881(4) 0.2582(4) 0.1928(3) 0.0343(11) Uani 1 1 d . . .
H48A H 0.5873 0.1881 0.2216 0.051 Uiso 1 1 calc R . .
H48B H 0.5142 0.2909 0.2016 0.051 Uiso 1 1 calc R . .
H48C H 0.6431 0.2798 0.2179 0.051 Uiso 1 1 calc R . .
C49 C 1.0954(4) -0.1097(3) 0.3909(3) 0.0279(10) Uani 1 1 d . . .
C50 C 0.9809(4) -0.1184(4) 0.4405(3) 0.0430(14) Uani 1 1 d . . .
H50A H 0.9884 -0.1630 0.5010 0.065 Uiso 1 1 calc R . .
H50B H 0.9332 -0.1431 0.4120 0.065 Uiso 1 1 calc R . .
H50C H 0.9476 -0.0546 0.4404 0.065 Uiso 1 1 calc R . .
C51 C 1.1629(5) -0.0595(4) 0.4289(3) 0.0442(13) Uani 1 1 d . . .
H51A H 1.1251 0.0050 0.4225 0.066 Uiso 1 1 calc R . .
H51B H 1.2369 -0.0534 0.3977 0.066 Uiso 1 1 calc R . .
H51C H 1.1704 -0.0976 0.4911 0.066 Uiso 1 1 calc R . .
C52 C 1.1514(5) -0.2119(4) 0.4037(4) 0.0484(14) Uani 1 1 d . . .
H52A H 1.2265 -0.2084 0.3744 0.073 Uiso 1 1 calc R . .
H52B H 1.1077 -0.2437 0.3786 0.073 Uiso 1 1 calc R . .
H52C H 1.1558 -0.2492 0.4664 0.073 Uiso 1 1 calc R . .
C53 C 1.2862(3) -0.0038(3) 0.0825(3) 0.0264(9) Uani 1 1 d . . .
C54 C 1.3780(4) -0.0801(5) 0.1293(4) 0.0610(19) Uani 1 1 d . . .
H54A H 1.3486 -0.1426 0.1578 0.091 Uiso 1 1 calc R . .
H54B H 1.4046 -0.0610 0.1735 0.091 Uiso 1 1 calc R . .
H54C H 1.4399 -0.0855 0.0867 0.091 Uiso 1 1 calc R . .
C55 C 1.2654(4) -0.0262(4) 0.0035(3) 0.0374(12) Uani 1 1 d . . .
H55A H 1.2330 -0.0875 0.0233 0.056 Uiso 1 1 calc R . .
H55B H 1.3360 -0.0314 -0.0310 0.056 Uiso 1 1 calc R . .
H55C H 1.2138 0.0258 -0.0326 0.056 Uiso 1 1 calc R . .
C56 C 1.3281(5) 0.0959(4) 0.0488(4) 0.0491(15) Uani 1 1 d . . .
H56A H 1.3978 0.0946 0.0122 0.074 Uiso 1 1 calc R . .
H56B H 1.3412 0.1126 0.0986 0.074 Uiso 1 1 calc R . .
H56C H 1.2722 0.1443 0.0141 0.074 Uiso 1 1 calc R . .
C100 C -0.2274(9) 0.6783(8) 0.8493(5) 0.044(4) Uiso 0.394(17) 1 d PG A 1
C101 C -0.2739(11) 0.6126(5) 0.8264(6) 0.030(4) Uiso 0.394(17) 1 d PGD A 1
H10A H -0.2807 0.5491 0.8675 0.036 Uiso 0.394(17) 1 calc PR A 1
C102 C -0.3105(9) 0.6398(7) 0.7433(7) 0.045(4) Uiso 0.394(17) 1 d PG A 1
H10B H -0.3423 0.5950 0.7276 0.054 Uiso 0.394(17) 1 calc PR A 1
C103 C -0.3006(8) 0.7327(8) 0.6831(5) 0.029(3) Uiso 0.394(17) 1 d PG A 1
H10C H -0.3256 0.7514 0.6263 0.035 Uiso 0.394(17) 1 calc PR A 1
C104 C -0.2540(8) 0.7984(5) 0.7060(6) 0.024(3) Uiso 0.394(17) 1 d PG A 1
H10D H -0.2472 0.8619 0.6649 0.029 Uiso 0.394(17) 1 calc PR A 1
C105 C -0.2174(8) 0.7712(7) 0.7891(7) 0.017(6) Uiso 0.394(17) 1 d PGD A 1
H10E H -0.1856 0.8161 0.8048 0.020 Uiso 0.394(17) 1 calc PR A 1
C106 C -0.1922(16) 0.6500(15) 0.9385(9) 0.069(6) Uiso 0.394(17) 1 d PD A 1
H10F H -0.1472 0.5868 0.9543 0.103 Uiso 0.394(17) 1 calc PR A 1
H10G H -0.2580 0.6459 0.9799 0.103 Uiso 0.394(17) 1 calc PR A 1
H10H H -0.1479 0.6984 0.9406 0.103 Uiso 0.394(17) 1 calc PR A 1
C110 C -0.2546(10) 0.7386(14) 0.7454(11) 0.049(6) Uiso 0.281(9) 1 d PD B 2
C111 C -0.2774(11) 0.6360(10) 0.7854(10) 0.028(4) Uiso 0.281(9) 1 d PD B 2
H11A H -0.3086 0.6033 0.7559 0.033 Uiso 0.281(9) 1 calc PR B 2
C112 C -0.2466(11) 0.5920(10) 0.8744(10) 0.061(7) Uiso 0.281(9) 1 d PRD B 2
H11C H -0.2607 0.5262 0.9000 0.073 Uiso 0.281(9) 1 d PR B 2
C113 C -0.2044(12) 0.624(2) 0.9236(18) 0.052(7) Uiso 0.281(9) 1 d PD B 2
H11D H -0.1877 0.5878 0.9823 0.062 Uiso 0.281(9) 1 calc PR B 2
C114 C -0.1858(14) 0.7243(15) 0.8779(14) 0.048(6) Uiso 0.281(9) 1 d PD B 2
H11F H -0.1543 0.7566 0.9075 0.058 Uiso 0.281(9) 1 calc PR B 2
C115 C -0.2123(15) 0.775(2) 0.7919(14) 0.049(15) Uiso 0.281(9) 1 d PD B 2
H11G H -0.1981 0.8408 0.7659 0.058 Uiso 0.281(9) 1 calc PR B 2
C116 C -0.2849(11) 0.7865(13) 0.6544(10) 0.062(7) Uiso 0.281(9) 1 d PD B 2
H11H H -0.3150 0.8539 0.6444 0.092 Uiso 0.281(9) 1 calc PR B 2
H11I H -0.3411 0.7526 0.6437 0.092 Uiso 0.281(9) 1 calc PR B 2
H11J H -0.2186 0.7850 0.6143 0.092 Uiso 0.281(9) 1 calc PR B 2
C200 C -0.2321(12) 0.6501(9) 0.8614(7) 0.040(5) Uiso 0.325(17) 1 d PGD C 3
C201 C -0.2052(10) 0.7446(10) 0.8237(11) 0.034(5) Uiso 0.325(17) 1 d PGD C 3
H20D H -0.1691 0.7709 0.8560 0.041 Uiso 0.325(17) 1 calc PR C 3
C202 C -0.2310(13) 0.8005(7) 0.7386(12) 0.051(5) Uiso 0.325(17) 1 d PG C 3
H20E H -0.2127 0.8651 0.7128 0.061 Uiso 0.325(17) 1 calc PR C 3
C203 C -0.2838(12) 0.7620(11) 0.6912(7) 0.053(5) Uiso 0.325(17) 1 d PG C 3
H20F H -0.3014 0.8002 0.6331 0.064 Uiso 0.325(17) 1 calc PR C 3
C204 C -0.3107(11) 0.6675(12) 0.7289(8) 0.034(4) Uiso 0.325(17) 1 d PG C 3
H20G H -0.3467 0.6412 0.6965 0.041 Uiso 0.325(17) 1 calc PR C 3
C205 C -0.2848(13) 0.6116(7) 0.8140(8) 0.043(7) Uiso 0.325(17) 1 d PGD C 3
H20H H -0.3032 0.5470 0.8398 0.051 Uiso 0.325(17) 1 calc PR C 3
C206 C -0.2018(18) 0.5910(17) 0.9506(10) 0.060(7) Uiso 0.325(17) 1 d PD C 3
H20I H -0.1393 0.6159 0.9641 0.090 Uiso 0.325(17) 1 calc PR C 3
H20J H -0.1801 0.5238 0.9548 0.090 Uiso 0.325(17) 1 calc PR C 3
H20K H -0.2657 0.5937 0.9923 0.090 Uiso 0.325(17) 1 calc PR C 3

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.0229(2) 0.0250(2) 0.0253(2) -0.00800(19) -0.00401(18) -0.00220(18)
N1 0.0153(17) 0.0212(18) 0.0238(18) -0.0045(15) -0.0008(14) -0.0022(13)
C1 0.0154(19) 0.029(2) 0.024(2) -0.0071(18) -0.0007(16) -0.0034(17)
Cd2 0.0285(3) 0.0289(3) 0.0291(3) -0.0099(2) -0.00258(19) -0.0040(2)
N2 0.0182(17) 0.0221(18) 0.0167(16) -0.0024(14) -0.0051(13) 0.0040(14)
C2 0.017(2) 0.032(2) 0.027(2) -0.0064(19) 0.0014(17) -0.0070(17)
C3 0.021(2) 0.026(2) 0.027(2) -0.0014(18) 0.0006(17) -0.0059(17)
C4 0.020(2) 0.019(2) 0.028(2) -0.0001(17) -0.0040(17) -0.0014(16)
C5 0.0173(19) 0.024(2) 0.021(2) -0.0063(17) -0.0009(15) -0.0058(16)
C6 0.017(2) 0.025(2) 0.020(2) -0.0058(17) -0.0035(16) -0.0041(16)
C7 0.017(2) 0.023(2) 0.021(2) -0.0051(17) -0.0043(16) -0.0025(16)
C8 0.0169(19) 0.026(2) 0.0173(19) -0.0063(17) -0.0018(15) -0.0039(16)
C9 0.020(2) 0.027(2) 0.018(2) -0.0005(17) -0.0014(15) -0.0047(17)
C10 0.020(2) 0.022(2) 0.021(2) -0.0037(17) -0.0065(16) -0.0013(16)
C11 0.0176(19) 0.021(2) 0.020(2) -0.0046(16) -0.0050(15) -0.0025(16)
C12 0.017(2) 0.027(2) 0.018(2) -0.0037(17) -0.0035(15) -0.0026(16)
C13 0.048(4) 0.085(5) 0.078(5) -0.056(4) -0.042(3) 0.037(3)
C14 0.017(2) 0.032(2) 0.035(2) -0.011(2) -0.0023(18) -0.0002(18)
C15 0.024(2) 0.038(3) 0.048(3) -0.024(2) -0.001(2) 0.001(2)
C16 0.029(3) 0.044(3) 0.105(6) -0.008(3) 0.032(3) 0.002(3)
C17 0.024(2) 0.025(2) 0.033(2) 0.0034(19) 0.0028(18) -0.0031(18)
C18 0.063(4) 0.038(3) 0.034(3) 0.002(2) 0.011(3) -0.007(3)
C19 0.049(3) 0.032(3) 0.048(3) -0.002(2) -0.008(3) -0.016(2)
C20 0.033(3) 0.036(3) 0.070(4) 0.021(3) 0.004(3) -0.002(2)
C21 0.020(2) 0.031(2) 0.022(2) -0.0076(18) -0.0007(16) -0.0027(17)
C22 0.024(2) 0.029(2) 0.031(3) -0.006(2) -0.0001(19) 0.0040(19)
C23 0.029(2) 0.037(3) 0.020(2) -0.0056(19) 0.0046(17) -0.005(2)
C24 0.018(2) 0.043(3) 0.042(3) -0.019(2) -0.0026(19) -0.0046(19)
C25 0.019(2) 0.025(2) 0.025(2) -0.0011(18) -0.0064(16) -0.0011(17)
C26 0.032(3) 0.033(3) 0.037(3) -0.004(2) -0.017(2) 0.003(2)
C27 0.046(3) 0.021(2) 0.037(3) -0.005(2) -0.016(2) 0.004(2)
C28 0.036(3) 0.030(3) 0.044(3) 0.012(2) 0.003(2) -0.002(2)
C29 0.020(2) 0.020(2) 0.019(2) -0.0027(16) -0.0034(16) -0.0047(16)
C30 0.021(2) 0.020(2) 0.024(2) -0.0006(17) -0.0061(16) -0.0025(16)
C31 0.0168(19) 0.0176(19) 0.026(2) -0.0033(17) -0.0045(16) -0.0022(15)
C32 0.022(2) 0.020(2) 0.018(2) -0.0020(17) -0.0007(16) -0.0035(16)
C33 0.018(2) 0.019(2) 0.022(2) -0.0023(17) -0.0043(16) -0.0032(16)
C34 0.0166(19) 0.020(2) 0.025(2) -0.0053(17) -0.0043(16) 0.0004(16)
C35 0.021(2) 0.023(2) 0.021(2) -0.0035(17) -0.0014(16) -0.0027(16)
C36 0.023(2) 0.021(2) 0.022(2) -0.0050(17) -0.0044(16) -0.0012(17)
C37 0.019(2) 0.021(2) 0.029(2) -0.0044(18) -0.0069(17) 0.0031(16)
C38 0.017(2) 0.022(2) 0.027(2) -0.0067(17) -0.0040(16) 0.0017(16)
C39 0.022(2) 0.020(2) 0.020(2) -0.0047(17) -0.0042(16) -0.0023(16)
C40 0.0164(19) 0.020(2) 0.020(2) -0.0052(16) -0.0033(15) -0.0021(15)
C41 0.023(2) 0.023(2) 0.018(2) -0.0004(17) -0.0021(16) -0.0027(17)
C42 0.036(3) 0.035(3) 0.035(3) -0.007(2) 0.003(2) -0.017(2)
C43 0.044(3) 0.036(3) 0.021(2) -0.006(2) 0.005(2) -0.009(2)
C44 0.035(3) 0.050(3) 0.023(2) 0.007(2) -0.001(2) 0.005(2)
C45 0.017(2) 0.026(2) 0.026(2) -0.0068(18) -0.0041(16) 0.0018(16)
C46 0.018(2) 0.053(3) 0.055(3) -0.025(3) -0.003(2) -0.003(2)
C47 0.035(3) 0.027(3) 0.044(3) -0.003(2) -0.001(2) 0.007(2)
C48 0.022(2) 0.042(3) 0.030(3) -0.008(2) -0.0005(19) 0.007(2)
C49 0.027(2) 0.026(2) 0.023(2) 0.0011(18) -0.0095(18) 0.0004(18)
C50 0.034(3) 0.054(3) 0.022(2) 0.008(2) -0.003(2) -0.006(2)
C51 0.048(3) 0.049(3) 0.030(3) -0.002(2) -0.009(2) -0.012(3)
C52 0.064(4) 0.031(3) 0.034(3) 0.002(2) -0.009(3) 0.009(3)
C53 0.020(2) 0.027(2) 0.027(2) -0.0075(19) 0.0006(17) 0.0015(17)
C54 0.026(3) 0.092(5) 0.043(3) -0.011(3) -0.006(2) 0.028(3)
C55 0.031(3) 0.040(3) 0.048(3) -0.024(2) 0.004(2) -0.005(2)
C56 0.037(3) 0.062(4) 0.065(4) -0.041(3) 0.022(3) -0.028(3)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.107(4) . ?
Cd1 C11 2.703(4) . ?
Cd1 C12 2.710(4) . ?
N1 C11 1.419(5) . ?
N1 C12 1.420(5) . ?
C1 C2 1.393(6) . ?
C1 C12 1.418(6) . ?
C1 C14 1.530(6) . ?
Cd2 N2 2.117(4) . ?
Cd2 C39 2.667(4) . ?
Cd2 C40 2.679(4) . ?
N2 C40 1.420(5) . ?
N2 C39 1.424(5) . ?
C2 C3 1.398(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(6) . ?
C3 C17 1.555(6) . ?
C4 C5 1.389(6) . ?
C4 H4 0.9500 . ?
C5 C12 1.411(6) . ?
C5 C6 1.457(6) . ?
C6 C7 1.388(6) . ?
C6 C11 1.407(6) . ?
C7 C8 1.383(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.422(6) . ?
C8 C21 1.540(6) . ?
C9 C10 1.383(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.411(6) . ?
C10 C25 1.544(6) . ?
C13 C14 1.526(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.523(7) . ?
C14 C16 1.534(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.513(7) . ?
C17 C18 1.524(7) . ?
C17 C20 1.536(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C24 1.531(6) . ?
C21 C22 1.533(6) . ?
C21 C23 1.542(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.521(7) . ?
C25 C28 1.527(6) . ?
C25 C26 1.534(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.380(6) . ?
C29 C40 1.424(5) . ?
C29 C41 1.533(6) . ?
C30 C31 1.423(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.382(5) . ?
C31 C45 1.532(6) . ?
C32 C33 1.403(6) . ?
C32 H32 0.9500 . ?
C33 C40 1.392(6) . ?
C33 C34 1.455(5) . ?
C34 C35 1.390(6) . ?
C34 C39 1.402(6) . ?
C35 C36 1.386(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.405(6) . ?
C36 C49 1.547(6) . ?
C37 C38 1.391(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.416(5) . ?
C38 C53 1.531(6) . ?
C41 C42 1.513(6) . ?
C41 C43 1.534(6) . ?
C41 C44 1.539(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C47 1.523(6) . ?
C45 C48 1.528(6) . ?
C45 C46 1.533(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C51 1.519(7) . ?
C49 C50 1.523(7) . ?
C49 C52 1.529(7) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C55 1.520(7) . ?
C53 C54 1.528(6) . ?
C53 C56 1.531(7) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C100 C101 1.3900 . ?
C100 C105 1.3900 . ?
C100 C106 1.474(12) . ?
C101 C102 1.3900 . ?
C101 H10A 0.9500 . ?
C102 C103 1.3900 . ?
C102 H10B 0.9500 . ?
C103 C104 1.3900 . ?
C103 H10C 0.9500 . ?
C104 C105 1.3900 . ?
C104 H10D 0.9500 . ?
C105 H10E 0.9500 . ?
C106 H10F 0.9800 . ?
C106 H10G 0.9800 . ?
C106 H10H 0.9800 . ?
C110 C115 1.28(3) . ?
C110 C116 1.473(16) . ?
C110 C111 1.48(2) . ?
C111 C112 1.4416 . ?
C111 H11A 0.9500 . ?
C112 C113 1.28(3) . ?
C112 H11C 0.9501 . ?
C113 C114 1.44(4) . ?
C113 H11D 0.9500 . ?
C114 C115 1.39(3) . ?
C114 H11F 0.9500 . ?
C115 H11G 0.9500 . ?
C116 H11H 0.9800 . ?
C116 H11I 0.9800 . ?
C116 H11J 0.9800 . ?
C200 C201 1.3900 . ?
C200 C205 1.3900 . ?
C200 C206 1.469(12) . ?
C201 C202 1.3900 . ?
C201 H20D 0.9500 . ?
C202 C203 1.3900 . ?
C202 H20E 0.9500 . ?
C203 C204 1.3900 . ?
C203 H20F 0.9500 . ?
C204 C205 1.3900 . ?
C204 H20G 0.9500 . ?
C205 H20H 0.9500 . ?
C206 H20I 0.9800 . ?
C206 H20J 0.9800 . ?
C206 H20K 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 C11 31.30(12) . . ?
N1 Cd1 C11 148.70(12) 2_666 . ?
N1 Cd1 C12 31.20(12) . . ?
N1 Cd1 C12 148.80(12) 2_666 . ?
C11 Cd1 C12 49.02(12) . . ?
C11 Cd1 C12 130.98(12) 2_666 . ?
C11 N1 C12 104.6(3) . . ?
C11 N1 Cd1 98.2(2) . . ?
C12 N1 Cd1 98.5(3) . . ?
C2 C1 C12 114.4(4) . . ?
C2 C1 C14 122.1(4) . . ?
C12 C1 C14 123.3(4) . . ?
N2 Cd2 C39 32.08(12) . . ?
N2 Cd2 C39 147.92(12) 2_755 . ?
N2 Cd2 C40 31.79(12) . . ?
N2 Cd2 C40 148.21(12) 2_755 . ?
C39 Cd2 C40 49.64(12) . . ?
C39 Cd2 C40 130.36(12) 2_755 . ?
C40 N2 C39 104.2(3) . . ?
C40 N2 Cd2 96.5(2) . . ?
C39 N2 Cd2 95.8(2) . . ?
C1 C2 C3 125.0(4) . . ?
C1 C2 H2 117.5 . . ?
C3 C2 H2 117.5 . . ?
C4 C3 C2 119.0(4) . . ?
C4 C3 C17 121.8(4) . . ?
C2 C3 C17 119.1(4) . . ?
C3 C4 C5 118.7(4) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C12 121.3(4) . . ?
C4 C5 C6 132.4(4) . . ?
C12 C5 C6 106.2(4) . . ?
C7 C6 C11 120.7(4) . . ?
C7 C6 C5 132.9(4) . . ?
C11 C6 C5 106.3(4) . . ?
C8 C7 C6 119.7(4) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C9 118.2(4) . . ?
C7 C8 C21 122.9(4) . . ?
C9 C8 C21 118.9(4) . . ?
C10 C9 C8 124.2(4) . . ?
C10 C9 H9 117.9 . . ?
C8 C9 H9 117.9 . . ?
C9 C10 C11 115.4(4) . . ?
C9 C10 C25 121.9(4) . . ?
C11 C10 C25 122.5(4) . . ?
C6 C11 C10 121.4(4) . . ?
C6 C11 N1 111.4(3) . . ?
C10 C11 N1 127.2(4) . . ?
C6 C11 Cd1 107.8(3) . . ?
C10 C11 Cd1 109.7(3) . . ?
N1 C11 Cd1 50.5(2) . . ?
C5 C12 C1 121.2(4) . . ?
C5 C12 N1 111.3(3) . . ?
C1 C12 N1 127.5(4) . . ?
C5 C12 Cd1 107.9(3) . . ?
C1 C12 Cd1 109.0(3) . . ?
N1 C12 Cd1 50.3(2) . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C13 108.1(4) . . ?
C15 C14 C1 113.6(4) . . ?
C13 C14 C1 107.9(4) . . ?
C15 C14 C16 106.1(4) . . ?
C13 C14 C16 109.9(5) . . ?
C1 C14 C16 111.2(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C18 110.0(4) . . ?
C19 C17 C20 109.2(5) . . ?
C18 C17 C20 107.6(5) . . ?
C19 C17 C3 108.9(4) . . ?
C18 C17 C3 110.2(4) . . ?
C20 C17 C3 110.9(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 C21 C22 108.5(4) . . ?
C24 C21 C8 108.7(4) . . ?
C22 C21 C8 111.7(4) . . ?
C24 C21 C23 109.4(4) . . ?
C22 C21 C23 107.7(4) . . ?
C8 C21 C23 110.9(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C28 107.9(4) . . ?
C27 C25 C26 108.5(4) . . ?
C28 C25 C26 108.0(4) . . ?
C27 C25 C10 112.5(3) . . ?
C28 C25 C10 112.2(4) . . ?
C26 C25 C10 107.5(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C40 115.0(4) . . ?
C30 C29 C41 123.3(4) . . ?
C40 C29 C41 121.6(4) . . ?
C29 C30 C31 124.8(4) . . ?
C29 C30 H30 117.6 . . ?
C31 C30 H30 117.6 . . ?
C32 C31 C30 118.0(4) . . ?
C32 C31 C45 122.2(4) . . ?
C30 C31 C45 119.8(3) . . ?
C31 C32 C33 119.3(4) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C40 C33 C32 121.0(4) . . ?
C40 C33 C34 106.7(3) . . ?
C32 C33 C34 132.3(4) . . ?
C35 C34 C39 120.9(4) . . ?
C35 C34 C33 133.0(4) . . ?
C39 C34 C33 106.1(3) . . ?
C36 C35 C34 119.0(4) . . ?
C36 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
C35 C36 C37 118.9(4) . . ?
C35 C36 C49 121.8(4) . . ?
C37 C36 C49 119.3(4) . . ?
C38 C37 C36 124.4(4) . . ?
C38 C37 H37 117.8 . . ?
C36 C37 H37 117.8 . . ?
C37 C38 C39 114.9(4) . . ?
C37 C38 C53 122.1(4) . . ?
C39 C38 C53 123.0(4) . . ?
C34 C39 C38 121.7(4) . . ?
C34 C39 N2 111.2(3) . . ?
C38 C39 N2 127.1(4) . . ?
C34 C39 Cd2 105.3(3) . . ?
C38 C39 Cd2 110.4(3) . . ?
N2 C39 Cd2 52.1(2) . . ?
C33 C40 N2 111.5(3) . . ?
C33 C40 C29 121.6(4) . . ?
N2 C40 C29 126.9(4) . . ?
C33 C40 Cd2 105.2(3) . . ?
N2 C40 Cd2 51.7(2) . . ?
C29 C40 Cd2 110.9(3) . . ?
C42 C41 C29 108.8(4) . . ?
C42 C41 C43 109.3(4) . . ?
C29 C41 C43 112.1(3) . . ?
C42 C41 C44 108.1(4) . . ?
C29 C41 C44 111.9(3) . . ?
C43 C41 C44 106.6(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C47 C45 C48 107.3(4) . . ?
C47 C45 C31 111.6(4) . . ?
C48 C45 C31 111.9(3) . . ?
C47 C45 C46 109.3(4) . . ?
C48 C45 C46 108.0(4) . . ?
C31 C45 C46 108.6(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C51 C49 C50 108.5(4) . . ?
C51 C49 C52 109.9(4) . . ?
C50 C49 C52 107.9(4) . . ?
C51 C49 C36 108.2(4) . . ?
C50 C49 C36 111.4(3) . . ?
C52 C49 C36 110.9(4) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C55 C53 C54 106.9(4) . . ?
C55 C53 C38 112.8(4) . . ?
C54 C53 C38 111.9(4) . . ?
C55 C53 C56 107.8(4) . . ?
C54 C53 C56 109.1(5) . . ?
C38 C53 C56 108.3(4) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C101 C100 C105 120.0 . . ?
C101 C100 C106 119.7(4) . . ?
C105 C100 C106 120.3(4) . . ?
C102 C101 C100 120.0 . . ?
C102 C101 H10A 120.0 . . ?
C100 C101 H10A 120.0 . . ?
C100 C101 H11C 103.3 . . ?
C101 C102 C103 120.0 . . ?
C101 C102 H10B 120.0 . . ?
C103 C102 H10B 120.0 . . ?
C104 C103 C102 120.0 . . ?
C104 C103 H10C 120.0 . . ?
C102 C103 H10C 120.0 . . ?
C103 C104 C105 120.0 . . ?
C103 C104 H10D 120.0 . . ?
C105 C104 H10D 120.0 . . ?
C104 C105 C100 120.0 . . ?
C104 C105 H10E 120.0 . . ?
C100 C105 H10E 120.0 . . ?
C115 C110 C116 128(2) . . ?
C115 C110 C111 118.4(19) . . ?
C116 C110 C111 113.8(15) . . ?
C112 C111 C110 112.0(9) . . ?
C112 C111 H11A 124.0 . . ?
C110 C111 H11A 124.0 . . ?
C113 C112 C111 132.4(15) . . ?
C113 C112 H11C 115.6 . . ?
C111 C112 H11C 112.1 . . ?
C112 C113 C114 111(2) . . ?
C112 C113 H11D 124.7 . . ?
C114 C113 H11D 124.7 . . ?
C115 C114 C113 123(2) . . ?
C115 C114 H11F 118.7 . . ?
C113 C114 H11F 118.7 . . ?
C110 C115 C114 124(3) . . ?
C110 C115 H11G 118.0 . . ?
C114 C115 H11G 118.0 . . ?
C110 C116 H11H 109.5 . . ?
C110 C116 H11I 109.5 . . ?
H11H C116 H11I 109.5 . . ?
C110 C116 H11J 109.5 . . ?
H11H C116 H11J 109.5 . . ?
H11I C116 H11J 109.5 . . ?
C201 C200 C205 120.0 . . ?
C201 C200 C206 119.4(4) . . ?
C205 C200 C206 120.5(4) . . ?
C202 C201 C200 120.0 . . ?
C202 C201 H20D 120.0 . . ?
C200 C201 H20D 120.0 . . ?
C201 C202 C203 120.0 . . ?
C201 C202 H20E 120.0 . . ?
C203 C202 H20E 120.0 . . ?
C202 C203 C204 120.0 . . ?
C202 C203 H20F 120.0 . . ?
C204 C203 H20F 120.0 . . ?
C203 C204 C205 120.0 . . ?
C203 C204 H20G 120.0 . . ?
C205 C204 H20G 120.0 . . ?
C204 C205 C200 120.0 . . ?
C204 C205 H20H 120.0 . . ?
C200 C205 H20H 120.0 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 C1 C2 C3 -1.3(7) . . . . ?
C14 C1 C2 C3 -176.8(4) . . . . ?
C1 C2 C3 C4 4.0(7) . . . . ?
C1 C2 C3 C17 -178.1(4) . . . . ?
C2 C3 C4 C5 -2.2(7) . . . . ?
C17 C3 C4 C5 180.0(4) . . . . ?
C3 C4 C5 C12 -2.1(7) . . . . ?
C3 C4 C5 C6 -179.2(4) . . . . ?
C4 C5 C6 C7 -1.3(8) . . . . ?
C12 C5 C6 C7 -178.7(4) . . . . ?
C4 C5 C6 C11 178.0(5) . . . . ?
C12 C5 C6 C11 0.6(5) . . . . ?
C11 C6 C7 C8 0.5(6) . . . . ?
C5 C6 C7 C8 179.8(4) . . . . ?
C6 C7 C8 C9 3.1(6) . . . . ?
C6 C7 C8 C21 -175.9(4) . . . . ?
C7 C8 C9 C10 -1.9(6) . . . . ?
C21 C8 C9 C10 177.1(4) . . . . ?
C8 C9 C10 C11 -2.8(6) . . . . ?
C8 C9 C10 C25 173.4(4) . . . . ?
C7 C6 C11 C10 -5.6(6) . . . . ?
C5 C6 C11 C10 175.0(4) . . . . ?
C7 C6 C11 N1 175.7(4) . . . . ?
C5 C6 C11 N1 -3.7(5) . . . . ?
C9 C10 C11 C6 6.5(6) . . . . ?
C25 C10 C11 C6 -169.7(4) . . . . ?
C9 C10 C11 N1 -175.0(4) . . . . ?
C25 C10 C11 N1 8.8(7) . . . . ?
C12 N1 C11 C6 5.2(5) . . . . ?
C12 N1 C11 C10 -173.4(4) . . . . ?
C4 C5 C12 C1 4.9(6) . . . . ?
C6 C5 C12 C1 -177.3(4) . . . . ?
C4 C5 C12 N1 -175.0(4) . . . . ?
C6 C5 C12 N1 2.7(5) . . . . ?
C2 C1 C12 C5 -3.1(6) . . . . ?
C14 C1 C12 C5 172.4(4) . . . . ?
C2 C1 C12 N1 176.8(4) . . . . ?
C14 C1 C12 N1 -7.7(7) . . . . ?
C11 N1 C12 C5 -4.9(5) . . . . ?
C11 N1 C12 C1 175.2(4) . . . . ?
C2 C1 C14 C15 -135.1(5) . . . . ?
C12 C1 C14 C15 49.7(6) . . . . ?
C2 C1 C14 C13 105.0(6) . . . . ?
C12 C1 C14 C13 -70.1(6) . . . . ?
C2 C1 C14 C16 -15.5(7) . . . . ?
C12 C1 C14 C16 169.3(5) . . . . ?
C4 C3 C17 C19 100.2(5) . . . . ?
C2 C3 C17 C19 -77.6(6) . . . . ?
C4 C3 C17 C18 -139.1(5) . . . . ?
C2 C3 C17 C18 43.1(6) . . . . ?
C4 C3 C17 C20 -20.0(7) . . . . ?
C2 C3 C17 C20 162.2(5) . . . . ?
C7 C8 C21 C24 109.0(5) . . . . ?
C9 C8 C21 C24 -70.0(5) . . . . ?
C7 C8 C21 C22 -10.7(6) . . . . ?
C9 C8 C21 C22 170.4(4) . . . . ?
C7 C8 C21 C23 -130.8(4) . . . . ?
C9 C8 C21 C23 50.3(5) . . . . ?
C9 C10 C25 C27 127.5(4) . . . . ?
C11 C10 C25 C27 -56.6(5) . . . . ?
C9 C10 C25 C28 5.5(6) . . . . ?
C11 C10 C25 C28 -178.6(4) . . . . ?
C9 C10 C25 C26 -113.1(5) . . . . ?
C11 C10 C25 C26 62.8(5) . . . . ?
C40 C29 C30 C31 2.2(6) . . . . ?
C41 C29 C30 C31 -174.0(4) . . . . ?
C29 C30 C31 C32 0.5(6) . . . . ?
C29 C30 C31 C45 -178.2(4) . . . . ?
C30 C31 C32 C33 -0.7(6) . . . . ?
C45 C31 C32 C33 178.0(4) . . . . ?
C31 C32 C33 C40 -2.0(6) . . . . ?
C31 C32 C33 C34 179.0(4) . . . . ?
C40 C33 C34 C35 -179.2(5) . . . . ?
C32 C33 C34 C35 -0.1(8) . . . . ?
C40 C33 C34 C39 0.2(5) . . . . ?
C32 C33 C34 C39 179.3(5) . . . . ?
C39 C34 C35 C36 1.7(6) . . . . ?
C33 C34 C35 C36 -179.0(4) . . . . ?
C34 C35 C36 C37 2.4(6) . . . . ?
C34 C35 C36 C49 179.6(4) . . . . ?
C35 C36 C37 C38 -3.4(7) . . . . ?
C49 C36 C37 C38 179.2(4) . . . . ?
C36 C37 C38 C39 0.3(6) . . . . ?
C36 C37 C38 C53 177.0(4) . . . . ?
C35 C34 C39 C38 -5.1(6) . . . . ?
C33 C34 C39 C38 175.5(4) . . . . ?
C35 C34 C39 N2 176.1(4) . . . . ?
C33 C34 C39 N2 -3.3(5) . . . . ?
C37 C38 C39 C34 4.0(6) . . . . ?
C53 C38 C39 C34 -172.7(4) . . . . ?
C37 C38 C39 N2 -177.4(4) . . . . ?
C53 C38 C39 N2 5.9(7) . . . . ?
C40 N2 C39 C34 5.0(5) . . . . ?
C40 N2 C39 C38 -173.7(4) . . . . ?
C32 C33 C40 N2 -176.2(4) . . . . ?
C34 C33 C40 N2 3.0(5) . . . . ?
C32 C33 C40 C29 5.0(6) . . . . ?
C34 C33 C40 C29 -175.8(4) . . . . ?
C39 N2 C40 C33 -4.9(5) . . . . ?
C39 N2 C40 C29 173.8(4) . . . . ?
C30 C29 C40 C33 -4.9(6) . . . . ?
C41 C29 C40 C33 171.4(4) . . . . ?
C30 C29 C40 N2 176.5(4) . . . . ?
C41 C29 C40 N2 -7.2(6) . . . . ?
C30 C29 C41 C42 111.5(5) . . . . ?
C40 C29 C41 C42 -64.5(5) . . . . ?
C30 C29 C41 C43 -127.5(4) . . . . ?
C40 C29 C41 C43 56.5(5) . . . . ?
C30 C29 C41 C44 -7.8(6) . . . . ?
C40 C29 C41 C44 176.2(4) . . . . ?
C32 C31 C45 C47 133.3(4) . . . . ?
C30 C31 C45 C47 -48.0(5) . . . . ?
C32 C31 C45 C48 13.1(6) . . . . ?
C30 C31 C45 C48 -168.2(4) . . . . ?
C32 C31 C45 C46 -106.1(5) . . . . ?
C30 C31 C45 C46 72.6(5) . . . . ?
C35 C36 C49 C51 -101.3(5) . . . . ?
C37 C36 C49 C51 76.0(5) . . . . ?
C35 C36 C49 C50 17.9(6) . . . . ?
C37 C36 C49 C50 -164.8(4) . . . . ?
C35 C36 C49 C52 138.1(5) . . . . ?
C37 C36 C49 C52 -44.6(6) . . . . ?
C37 C38 C53 C55 130.3(5) . . . . ?
C39 C38 C53 C55 -53.2(6) . . . . ?
C37 C38 C53 C54 9.8(6) . . . . ?
C39 C38 C53 C54 -173.8(5) . . . . ?
C37 C38 C53 C56 -110.5(5) . . . . ?
C39 C38 C53 C56 66.0(6) . . . . ?
C105 C100 C101 C102 0.0 . . . . ?
C106 C100 C101 C102 178.0(13) . . . . ?
C100 C101 C102 C103 0.0 . . . . ?
C101 C102 C103 C104 0.0 . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C103 C104 C105 C100 0.0 . . . . ?
C101 C100 C105 C104 0.0 . . . . ?
C106 C100 C105 C104 -177.9(13) . . . . ?
C115 C110 C111 C112 0.0(3) . . . . ?
C116 C110 C111 C112 180.0(2) . . . . ?
C110 C111 C112 C113 0.1(3) . . . . ?
C111 C112 C113 C114 -0.2(6) . . . . ?
C112 C113 C114 C115 0.3(7) . . . . ?
C116 C110 C115 C114 -179.8(4) . . . . ?
C111 C110 C115 C114 0.2(6) . . . . ?
C113 C114 C115 C110 -0.3(8) . . . . ?
C205 C200 C201 C202 0.0 . . . . ?
C206 C200 C201 C202 178.5(16) . . . . ?
C200 C201 C202 C203 0.0 . . . . ?
C201 C202 C203 C204 0.0 . . . . ?
C202 C203 C204 C205 0.0 . . . . ?
C203 C204 C205 C200 0.0 . . . . ?
C201 C200 C205 C204 0.0 . . . . ?
C206 C200 C205 C204 -178.5(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.978

_refine_diff_density_max         0.71
_refine_diff_density_min         -1.39
_refine_diff_density_rms         0.11

#=== END of CIF