#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/21/2012172.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2012172
loop_
_publ_author_name
'Fukin, Georgy K.'
'Zakharov, Lev N.'
'Maslennikov, Stanislav V.'
'Piskunov, Alexander V.'
'Cherkasov, Vladimir K.'
_publ_section_title
;Bis(μ-3,5-di-tert-butylcatecholato-O¹:O¹,O²)bis[tris(pyridine-N)cadmium(II)]
 dipyridine solvate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1020
_journal_page_last               1021
_journal_paper_doi               10.1107/S010827010100854X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C58 H70 Cd2 N6 O4 , 2C5 H5 N'
_chemical_formula_structural     '[Cd2 (C5 H5 N)6 (C14 H20 O2)2] , 2C5 H5 N'
_chemical_formula_sum            'C68 H80 Cd2 N8 O4'
_chemical_formula_weight         1298.22
_chemical_name_systematic
;bis(μ-3,5-di-tert-butylcatecholato-O¹:O¹,O²)bis[tripyridinecadmium(II)]
dipyridine
 solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.051(7)
_cell_angle_beta                 108.916(6)
_cell_angle_gamma                111.094(6)
_cell_formula_units_Z            3
_cell_length_a                   15.743(5)
_cell_length_b                   17.549(6)
_cell_length_c                   19.945(7)
_cell_measurement_reflns_used    95
_cell_measurement_temperature    110.0(10)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     4806(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SMART
_computing_molecular_graphics    'XP in SHELXTL'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      110.0(10)
_diffrn_measured_fraction_theta_full .973
_diffrn_measured_fraction_theta_max .973
_diffrn_measurement_device       'Bruker SMART-1000 CCD area-detector'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .034
_diffrn_reflns_av_sigmaI/netI    .064
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            55993
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        'variation +-0.5'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .717
_exptl_absorpt_correction_T_max  .931
_exptl_absorpt_correction_T_min  .456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .1
_refine_diff_density_max         4.885
_refine_diff_density_min         -1.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           block-diagonal
_refine_ls_number_parameters     1108
_refine_ls_number_reflns         27455
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .964
_refine_ls_R_factor_all          .089
_refine_ls_R_factor_gt           .050
_refine_ls_shift/su_max          .045
_refine_ls_shift/su_mean         .008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0665P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .133
_reflns_number_gt                16608
_reflns_number_total             27455
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            av1076.cif
_cod_data_source_block           I
_cod_database_code               2012172
_cod_database_fobs_code          2012172
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cd1 1.446996(15) .880466(13) -.290369(11) .02054(5) Uani d . 1 . . Cd
O1 1.53049(14) .83112(13) -.33592(10) .0230(4) Uani d . 1 . . O
N1 1.60369(19) .98051(16) -.21004(14) .0296(6) Uani d . 1 . . N
C1 1.47777(19) .77347(17) -.39300(14) .0183(6) Uani d . 1 . . C
Cd2 1.190615(15) .773414(13) -.379765(11) .02007(5) Uani d . 1 . . Cd
O2 1.33373(14) .78123(13) -.38408(10) .0231(4) Uani d . 1 . . O
N2 1.45877(19) .99711(17) -.35347(15) .0315(6) Uani d . 1 . . N
C2 1.51968(19) .73554(17) -.42925(15) .0193(6) Uani d . 1 . . C
O3 1.10853(13) .82628(12) -.33557(10) .0227(4) Uani d . 1 . . O
N3 1.46498(18) .80299(16) -.19363(14) .0280(6) Uani d . 1 . . N
C3 1.4584(2) .67601(17) -.49069(15) .0212(6) Uani d . 1 . . C
H3A 1.4868 .6523 -.5147 .025 Uiso calc R 1 . . H
O4 1.30470(13) .87202(13) -.28562(11) .0238(4) Uani d . 1 . . O
N4 1.17746(18) .65418(16) -.32197(13) .0253(5) Uani d . 1 . . N
C4 1.3571(2) .65074(18) -.51745(15) .0211(6) Uani d . 1 . . C
N5 1.02971(17) .67626(15) -.46187(13) .0244(5) Uani d . 1 . . N
C5 1.3167(2) .68781(18) -.48044(15) .0209(6) Uani d . 1 . . C
H5A 1.2495 .6725 -.4972 .025 Uiso calc R 1 . . H
N6 1.17639(17) .85074(16) -.47627(13) .0237(5) Uani d . 1 . . N
C6 1.37329(19) .74669(17) -.41959(14) .0184(6) Uani d . 1 . . C
C7 1.6302(2) .75928(18) -.40031(16) .0225(6) Uani d . 1 . . C
C8 1.6639(2) .7128(2) -.44508(19) .0373(8) Uani d . 1 . . C
H8A 1.6457 .7244 -.4934 .056 Uiso calc R 1 . . H
H8B 1.6339 .6545 -.4452 .056 Uiso calc R 1 . . H
H8C 1.7334 .7303 -.4248 .056 Uiso calc R 1 . . H
C9 1.6611(2) .7387(2) -.32327(17) .0305(7) Uani d . 1 . . C
H9A 1.7302 .7535 -.3047 .046 Uiso calc R 1 . . H
H9B 1.6284 .6806 -.3240 .046 Uiso calc R 1 . . H
H9C 1.6437 .7694 -.2933 .046 Uiso calc R 1 . . H
C10 1.6833(2) .85149(19) -.39874(18) .0295(7) Uani d . 1 . . C
H10A 1.6644 .8646 -.4465 .044 Uiso calc R 1 . . H
H10B 1.7523 .8655 -.3803 .044 Uiso calc R 1 . . H
H10C 1.6665 .8824 -.3685 .044 Uiso calc R 1 . . H
C11 1.2969(2) .58670(19) -.58502(16) .0259(7) Uani d . 1 . . C
C12 1.3206(2) .6226(2) -.64970(17) .0365(8) Uani d . 1 . . C
H12A 1.3064 .6713 -.6559 .055 Uiso calc R 1 . . H
H12B 1.2819 .5823 -.6921 .055 Uiso calc R 1 . . H
H12C 1.3884 .6365 -.6413 .055 Uiso calc R 1 . . H
C13 1.3197(2) .5082(2) -.57502(18) .0350(8) Uani d . 1 . . C
H13A 1.3048 .4859 -.5347 .053 Uiso calc R 1 . . H
H13B 1.3874 .5220 -.5667 .053 Uiso calc R 1 . . H
H13C 1.2809 .4679 -.6175 .053 Uiso calc R 1 . . H
C14 1.1869(2) .5613(2) -.60304(18) .0351(8) Uani d . 1 . . C
H14A 1.1710 .6093 -.6095 .053 Uiso calc R 1 . . H
H14B 1.1690 .5368 -.5645 .053 Uiso calc R 1 . . H
H14C 1.1519 .5221 -.6464 .053 Uiso calc R 1 . . H
C15 1.16164(19) .88272(17) -.27821(14) .0176(5) Uani d . 1 . . C
C16 1.12073(19) .92176(17) -.24185(15) .0191(6) Uani d . 1 . . C
C17 1.1814(2) .97857(17) -.17902(15) .0209(6) Uani d . 1 . . C
H17A 1.1533 1.0028 -.1553 .025 Uiso calc R 1 . . H
C18 1.2819(2) 1.00035(18) -.15056(15) .0215(6) Uani d . 1 . . C
C19 1.3222(2) .96394(18) -.18818(15) .0207(6) Uani d . 1 . . C
H19A 1.3892 .9785 -.1711 .025 Uiso calc R 1 . . H
C20 1.2657(2) .90709(17) -.24987(15) .0195(6) Uani d . 1 . . C
C21 1.0103(2) .90013(18) -.27210(16) .0218(6) Uani d . 1 . . C
C22 .9780(2) .9498(2) -.22870(19) .0356(8) Uani d . 1 . . C
H22A .9088 .9341 -.2497 .053 Uiso calc R 1 . . H
H22B 1.0102 1.0077 -.2290 .053 Uiso calc R 1 . . H
H22C .9946 .9386 -.1802 .053 Uiso calc R 1 . . H
C23 .9807(2) .9192(2) -.34925(17) .0291(7) Uani d . 1 . . C
H23A .9118 .9056 -.3681 .044 Uiso calc R 1 . . H
H23B .9973 .8869 -.3785 .044 Uiso calc R 1 . . H
H23C 1.0147 .9769 -.3493 .044 Uiso calc R 1 . . H
C24 .9567(2) .80840(18) -.27094(17) .0273(7) Uani d . 1 . . C
H24A .8877 .7946 -.2898 .041 Uiso calc R 1 . . H
H24B .9753 .7973 -.2225 .041 Uiso calc R 1 . . H
H24C .9733 .7757 -.2998 .041 Uiso calc R 1 . . H
C25 1.3427(2) 1.0609(2) -.08049(16) .0296(7) Uani d . 1 . . C
C26 1.3142(3) 1.0221(2) -.01856(18) .0491(10) Uani d . 1 . . C
H26A 1.3252 .9717 -.0144 .074 Uiso calc R 1 . . H
H26B 1.2466 1.0104 -.0280 .074 Uiso calc R 1 . . H
H26C 1.3530 1.0599 .0254 .074 Uiso calc R 1 . . H
C27 1.3246(3) 1.1415(2) -.0868(2) .0418(9) Uani d . 1 . . C
H27A 1.3423 1.1662 -.1254 .063 Uiso calc R 1 . . H
H27B 1.3632 1.1792 -.0428 .063 Uiso calc R 1 . . H
H27C 1.2569 1.1295 -.0963 .063 Uiso calc R 1 . . H
C28 1.4521(2) 1.0819(2) -.06166(18) .0396(9) Uani d . 1 . . C
H28A 1.4642 1.0320 -.0576 .059 Uiso calc R 1 . . H
H28B 1.4880 1.1186 -.0169 .059 Uiso calc R 1 . . H
H28C 1.4725 1.1081 -.0987 .059 Uiso calc R 1 . . H
C29 1.6862(2) .9699(2) -.20532(18) .0346(8) Uani d . 1 . . C
H29A 1.6798 .9247 -.2344 .041 Uiso calc R 1 . . H
C30 1.7768(3) 1.0190(2) -.1624(2) .0514(11) Uani d . 1 . . C
H30A 1.8299 1.0060 -.1599 .062 Uiso calc R 1 . . H
C31 1.7884(3) 1.0886(2) -.1223(2) .0407(9) Uani d . 1 . . C
H31A 1.8503 1.1253 -.0937 .049 Uiso calc R 1 . . H
C32 1.7086(3) 1.1034(2) -.12484(19) .0415(9) Uani d . 1 . . C
H32A 1.7148 1.1495 -.0970 .050 Uiso calc R 1 . . H
C33 1.6175(2) 1.0483(2) -.16984(18) .0366(8) Uani d . 1 . . C
H33A 1.5633 1.0594 -.1720 .044 Uiso calc R 1 . . H
C34 1.5242(4) 1.0192(3) -.3851(3) .092(2) Uani d . 1 . . C
H34A 1.5612 .9878 -.3838 .110 Uiso calc R 1 . . H
C35 1.5392(4) 1.0874(4) -.4200(3) .111(3) Uani d . 1 . . C
H35A 1.5852 1.1004 -.4422 .134 Uiso calc R 1 . . H
C36 1.4883(3) 1.1355(2) -.4225(2) .0507(11) Uani d . 1 . . C
H36A 1.4988 1.1819 -.4454 .061 Uiso calc R 1 . . H
C37 1.4210(3) 1.1130(2) -.3902(2) .0429(9) Uani d . 1 . . C
H37A 1.3837 1.1439 -.3908 .052 Uiso calc R 1 . . H
C38 1.4083(2) 1.0436(2) -.35618(18) .0339(8) Uani d . 1 . . C
H38A 1.3620 1.0292 -.3343 .041 Uiso calc R 1 . . H
C39 1.5295(3) .7675(3) -.1815(2) .0504(11) Uani d . 1 . . C
H39A 1.5656 .7746 -.2114 .060 Uiso calc R 1 . . H
C40 1.5457(3) .7212(3) -.1277(2) .0540(11) Uani d . 1 . . C
H40A 1.5921 .6983 -.1212 .065 Uiso calc R 1 . . H
C41 1.4925(2) .7093(2) -.08388(17) .0332(8) Uani d . 1 . . C
H41A 1.5018 .6780 -.0470 .040 Uiso calc R 1 . . H
C42 1.4249(2) .7446(2) -.09561(17) .0335(8) Uani d . 1 . . C
H42A 1.3876 .7378 -.0667 .040 Uiso calc R 1 . . H
C43 1.4133(2) .7905(2) -.15097(17) .0291(7) Uani d . 1 . . C
H43A 1.3670 .8137 -.1587 .035 Uiso calc R 1 . . H
C44 1.0973(2) .6132(2) -.30708(17) .0328(8) Uani d . 1 . . C
H44A 1.0449 .6295 -.3233 .039 Uiso calc R 1 . . H
C45 1.0889(2) .5478(2) -.26862(18) .0355(8) Uani d . 1 . . C
H45A 1.0317 .5204 -.2600 .043 Uiso calc R 1 . . H
C46 1.1656(3) .5237(2) -.24345(18) .0354(8) Uani d . 1 . . C
H46A 1.1623 .4808 -.2164 .042 Uiso calc R 1 . . H
C47 1.2487(2) .5651(2) -.25941(19) .0375(8) Uani d . 1 . . C
H47A 1.3018 .5497 -.2436 .045 Uiso calc R 1 . . H
C48 1.2518(2) .6290(2) -.29880(17) .0302(7) Uani d . 1 . . C
H48A 1.3073 .6557 -.3098 .036 Uiso calc R 1 . . H
C49 1.0179(2) .6153(2) -.50901(17) .0325(8) Uani d . 1 . . C
H49A 1.0727 .6073 -.5101 .039 Uiso calc R 1 . . H
C50 .9274(2) .5632(2) -.55662(18) .0375(8) Uani d . 1 . . C
H50A .9217 .5207 -.5884 .045 Uiso calc R 1 . . H
C51 .8463(2) .5754(2) -.55621(19) .0392(9) Uani d . 1 . . C
H51A .7849 .5409 -.5875 .047 Uiso calc R 1 . . H
C52 .8569(2) .6389(2) -.50921(19) .0372(8) Uani d . 1 . . C
H52A .8036 .6502 -.5092 .045 Uiso calc R 1 . . H
C53 .9464(2) .6839(2) -.46352(15) .0230(6) Uani d . 1 . . C
H53A .9521 .7243 -.4296 .028 Uiso calc R 1 . . H
C54 1.2480(2) .8824(2) -.50224(17) .0291(7) Uani d . 1 . . C
H54A 1.3020 .8682 -.4860 .035 Uiso calc R 1 . . H
C55 1.2444(2) .9356(2) -.55250(19) .0355(8) Uani d . 1 . . C
H55A 1.2958 .9575 -.5690 .043 Uiso calc R 1 . . H
C56 1.1642(2) .95562(19) -.57775(17) .0306(7) Uani d . 1 . . C
H56A 1.1606 .9912 -.6116 .037 Uiso calc R 1 . . H
C57 1.0891(2) .9222(2) -.55212(18) .0330(7) Uani d . 1 . . C
H57A 1.0334 .9339 -.5688 .040 Uiso calc R 1 . . H
C58 1.0990(2) .8707(2) -.50107(18) .0338(8) Uani d . 1 . . C
H58A 1.0491 .8489 -.4831 .041 Uiso calc R 1 . . H
Cd3 1.127226(14) .551792(13) .041596(11) .01880(4) Uani d . 1 . . Cd
O5 1.01179(13) .45424(13) -.05209(10) .0235(4) Uani d . 1 . . O
O6 1.20838(13) .49986(12) -.00538(10) .0221(4) Uani d . 1 . . O
N7 1.28652(17) .65429(16) .11787(13) .0258(6) Uani d . 1 . . N
N8 1.15553(17) .48167(15) .14082(13) .0228(5) Uani d . 1 . . N
N9 1.13295(17) .65917(16) -.02982(13) .0255(6) Uani d . 1 . . N
C59 1.04928(19) .41738(17) -.08740(15) .0182(6) Uani d . 1 . . C
C60 .9903(2) .35848(17) -.14830(15) .0212(6) Uani d . 1 . . C
H60A .9235 .3453 -.1650 .025 Uiso calc R 1 . . H
C61 1.0282(2) .31840(18) -.18533(15) .0226(6) Uani d . 1 . . C
C62 1.1290(2) .33979(18) -.15800(16) .0224(6) Uani d . 1 . . C
H62A 1.1557 .3134 -.1813 .027 Uiso calc R 1 . . H
C63 1.1916(2) .39916(17) -.09712(15) .0196(6) Uani d . 1 . . C
C64 1.15344(19) .44130(17) -.06123(14) .0183(6) Uani d . 1 . . C
C65 1.3016(2) .41812(19) -.06809(17) .0242(6) Uani d . 1 . . C
C66 1.3308(2) .3661(2) -.1116(2) .0388(8) Uani d . 1 . . C
H66A 1.3998 .3804 -.0912 .058 Uiso calc R 1 . . H
H66B 1.3138 .3766 -.1603 .058 Uiso calc R 1 . . H
H66C 1.2973 .3086 -.1107 .058 Uiso calc R 1 . . H
C67 1.3317(2) .4002(2) .00954(17) .0326(7) Uani d . 1 . . C
H67A 1.4003 .4121 .0277 .049 Uiso calc R 1 . . H
H67B 1.2963 .3431 .0105 .049 Uiso calc R 1 . . H
H67C 1.3173 .4344 .0388 .049 Uiso calc R 1 . . H
C68 1.3594(2) .50955(19) -.06921(17) .0280(7) Uani d . 1 . . C
H68A 1.4278 .5208 -.0510 .042 Uiso calc R 1 . . H
H68B 1.3455 .5439 -.0398 .042 Uiso calc R 1 . . H
H68C 1.3410 .5210 -.1175 .042 Uiso calc R 1 . . H
C69 .9652(2) .25417(19) -.25270(16) .0270(7) Uani d . 1 . . C
C70 .9934(3) .2864(2) -.31681(17) .0392(8) Uani d . 1 . . C
H70A 1.0612 .2984 -.3064 .059 Uiso calc R 1 . . H
H70B .9811 .3358 -.3254 .059 Uiso calc R 1 . . H
H70C .9553 .2451 -.3586 .059 Uiso calc R 1 . . H
C71 .9795(3) .1732(2) -.24074(19) .0409(9) Uani d . 1 . . C
H71A .9618 .1535 -.2006 .061 Uiso calc R 1 . . H
H71B 1.0465 .1824 -.2311 .061 Uiso calc R 1 . . H
H71C .9391 .1327 -.2829 .061 Uiso calc R 1 . . H
C72 .8566(2) .2364(2) -.27217(19) .0390(9) Uani d . 1 . . C
H72A .8364 .2160 -.2332 .058 Uiso calc R 1 . . H
H72B .8196 .1957 -.3145 .058 Uiso calc R 1 . . H
H72C .8459 .2864 -.2810 .058 Uiso calc R 1 . . H
C73 1.3633(2) .6610(2) .0999(2) .0498(12) Uani d . 1 . . C
H73A 1.3520 .6259 .0597 .060 Uiso calc R 1 . . H
C74 1.4555(3) .7143(2) .1347(2) .0611(13) Uani d . 1 . . C
H74A 1.5044 .7190 .1167 .073 Uiso calc R 1 . . H
C75 1.4754(3) .7616(2) .1979(2) .0477(10) Uani d . 1 . . C
H75A 1.5386 .7975 .2247 .057 Uiso calc R 1 . . H
C76 1.3994(3) .7543(2) .2204(2) .0468(10) Uani d . 1 . . C
H76A 1.4102 .7852 .2629 .056 Uiso calc R 1 . . H
C77 1.3076(2) .7006(2) .17905(18) .0408(9) Uani d . 1 . . C
H77A 1.2567 .6962 .1948 .049 Uiso calc R 1 . . H
C78 1.2374(2) .4670(2) .16405(17) .0295(7) Uani d . 1 . . C
H78A 1.2850 .4912 .1443 .035 Uiso calc R 1 . . H
C79 1.2548(2) .4174(2) .21604(17) .0309(7) Uani d . 1 . . C
H79A 1.3130 .4095 .2316 .037 Uiso calc R 1 . . H
C80 1.1827(2) .38024(19) .24391(17) .0292(7) Uani d . 1 . . C
H80A 1.1912 .3458 .2782 .035 Uiso calc R 1 . . H
C81 1.0973(2) .39484(19) .22004(16) .0281(7) Uani d . 1 . . C
H81A 1.0478 .3702 .2379 .034 Uiso calc R 1 . . H
C82 1.0875(2) .44659(18) .16928(15) .0229(6) Uani d . 1 . . C
H82A 1.0311 .4574 .1543 .027 Uiso calc R 1 . . H
C83 1.1709(2) .6594(2) -.08132(17) .0317(7) Uani d . 1 . . C
H83A 1.1914 .6171 -.0878 .038 Uiso calc R 1 . . H
C84 1.1806(2) .7195(2) -.12484(18) .0371(8) Uani d . 1 . . C
H84A 1.2054 .7169 -.1609 .044 Uiso calc R 1 . . H
C85 1.1530(2) .7843(2) -.11413(19) .0414(9) Uani d . 1 . . C
H85A 1.1621 .8273 -.1410 .050 Uiso calc R 1 . . H
C86 1.1117(3) .7830(2) -.06266(19) .0403(9) Uani d . 1 . . C
H86A 1.0905 .8244 -.0552 .048 Uiso calc R 1 . . H
C87 1.1022(2) .7195(2) -.02228(18) .0331(7) Uani d . 1 . . C
H87A 1.0731 .7186 .0117 .040 Uiso calc R 1 . . H
N1S 1.4789(4) .5238(5) -.2368(3) .117(2) Uani d . 1 . . N
C1S 1.4740(4) .4494(5) -.2499(4) .111(3) Uani d . 1 . . C
H1SB 1.4863 .4202 -.2118 .134 Uiso calc R 1 . . H
C2S 1.4515(4) .4129(4) -.3170(5) .111(3) Uani d . 1 . . C
H2SA 1.4480 .3594 -.3256 .133 Uiso calc R 1 . . H
C3S 1.4339(3) .4581(4) -.3729(3) .0799(17) Uani d . 1 . . C
H3SA 1.4181 .4361 -.4201 .096 Uiso calc R 1 . . H
C4S 1.4408(3) .5344(3) -.3555(3) .0680(15) Uani d . 1 . . C
H4SA 1.4301 .5668 -.3913 .082 Uiso calc R 1 . . H
C5S 1.4624(3) .5646(3) -.2884(3) .0692(14) Uani d . 1 . . C
H5SA 1.4658 .6178 -.2782 .083 Uiso calc R 1 . . H
N2S .8581(4) .8703(3) -.0895(2) .0920(16) Uani d . 1 . . N
C6S .8521(4) .7954(3) -.1016(3) .0711(15) Uani d . 1 . . C
H6SA .8296 .7711 -.1492 .085 Uiso calc R 1 . . H
C7S .8765(3) .7498(3) -.0498(2) .0525(11) Uani d . 1 . . C
H7SA .8705 .6962 -.0618 .063 Uiso calc R 1 . . H
C8S .9099(3) .7845(3) .0204(2) .0484(10) Uani d . 1 . . C
H8SA .9276 .7550 .0571 .058 Uiso calc R 1 . . H
C9S .9168(3) .8634(3) .0359(3) .0627(13) Uani d . 1 . . C
H9SA .9382 .8884 .0831 .075 Uiso calc R 1 . . H
C10S .8911(4) .9049(3) -.0208(3) .0879(18) Uani d . 1 . . C
H10D .8969 .9589 -.0108 .105 Uiso calc R 1 . . H
N3S 1.1870(3) .1998(3) .5752(2) .0629(10) Uani d . 1 . . N
C11S 1.2158(4) .2349(3) .6430(3) .0633(13) Uani d . 1 . . C
H11A 1.2259 .2902 .6518 .076 Uiso calc R 1 . . H
C12S 1.2315(3) .1920(3) .7014(2) .0545(11) Uani d . 1 . . C
H12D 1.2508 .2180 .7480 .065 Uiso calc R 1 . . H
C13S 1.2178(3) .1112(2) .6883(2) .0444(9) Uani d . 1 . . C
H13D 1.2291 .0813 .7259 .053 Uiso calc R 1 . . H
C14S 1.1868(3) .0743(2) .6182(2) .0458(9) Uani d . 1 . . C
H14D 1.1759 .0190 .6077 .055 Uiso calc R 1 . . H
C15S 1.1726(3) .1207(3) .5649(2) .0555(11) Uani d . 1 . . C
H15A 1.1512 .0950 .5179 .067 Uiso calc R 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cd1 O4 . . 149.56(7) yes
O1 Cd1 O2 . . 74.50(7) yes
O4 Cd1 O2 . . 75.46(7) yes
O1 Cd1 N3 . . 92.21(8) yes
O4 Cd1 N3 . . 89.25(8) yes
O2 Cd1 N3 . . 102.09(9) yes
O1 Cd1 N2 . . 97.49(9) yes
O4 Cd1 N2 . . 91.12(8) yes
O2 Cd1 N2 . . 97.33(9) yes
N3 Cd1 N2 . . 160.02(10) yes
O1 Cd1 N1 . . 86.77(9) yes
O4 Cd1 N1 . . 123.54(8) yes
O2 Cd1 N1 . . 160.71(8) yes
N3 Cd1 N1 . . 82.90(9) yes
N2 Cd1 N1 . . 80.27(9) yes
C1 O1 Cd1 . . 115.26(16) yes
C33 N1 C29 . . 114.6(3) ?
C33 N1 Cd1 . . 125.9(2) ?
C29 N1 Cd1 . . 119.6(2) ?
O1 C1 C2 . . 122.7(2) ?
O1 C1 C6 . . 119.4(2) ?
C2 C1 C6 . . 117.9(2) ?
O3 Cd2 O2 . . 148.84(7) yes
O3 Cd2 O4 . . 74.36(7) yes
O2 Cd2 O4 . . 75.16(7) yes
O3 Cd2 N6 . . 91.90(8) yes
O2 Cd2 N6 . . 88.22(8) yes
O4 Cd2 N6 . . 102.10(8) yes
O3 Cd2 N4 . . 101.01(8) yes
O2 Cd2 N4 . . 90.00(8) yes
O4 Cd2 N4 . . 99.06(8) yes
N6 Cd2 N4 . . 157.55(9) yes
O3 Cd2 N5 . . 85.86(8) yes
O2 Cd2 N5 . . 124.93(8) yes
O4 Cd2 N5 . . 159.80(8) yes
N6 Cd2 N5 . . 82.29(8) yes
N4 Cd2 N5 . . 80.42(9) yes
C6 O2 Cd2 . . 142.39(17) yes
C6 O2 Cd1 . . 113.01(16) yes
Cd2 O2 Cd1 . . 104.52(8) yes
C38 N2 C34 . . 117.1(3) ?
C38 N2 Cd1 . . 125.1(2) ?
C34 N2 Cd1 . . 117.8(3) ?
C3 C2 C1 . . 119.0(2) ?
C3 C2 C7 . . 121.5(2) ?
C1 C2 C7 . . 119.4(2) ?
C15 O3 Cd2 . . 115.11(16) ?
C43 N3 C39 . . 116.6(3) ?
C43 N3 Cd1 . . 124.6(2) ?
C39 N3 Cd1 . . 118.8(2) ?
C4 C3 C2 . . 123.3(3) ?
C4 C3 H3A . . 118.4 ?
C2 C3 H3A . . 118.4 ?
C20 O4 Cd1 . . 141.93(17) ?
C20 O4 Cd2 . . 113.09(16) ?
Cd1 O4 Cd2 . . 104.86(8) ?
C44 N4 C48 . . 117.6(3) ?
C44 N4 Cd2 . . 120.5(2) ?
C48 N4 Cd2 . . 121.7(2) ?
C5 C4 C3 . . 117.0(3) ?
C5 C4 C11 . . 123.5(3) ?
C3 C4 C11 . . 119.5(3) ?
C49 N5 C53 . . 115.1(3) ?
C49 N5 Cd2 . . 123.5(2) ?
C53 N5 Cd2 . . 121.4(2) ?
C6 C5 C4 . . 122.3(3) ?
C6 C5 H5A . . 118.8 ?
C4 C5 H5A . . 118.9 ?
C58 N6 C54 . . 118.0(3) ?
C58 N6 Cd2 . . 119.4(2) ?
C54 N6 Cd2 . . 122.2(2) ?
O2 C6 C5 . . 121.8(2) ?
O2 C6 C1 . . 117.8(2) ?
C5 C6 C1 . . 120.4(2) ?
C10 C7 C8 . . 107.6(2) ?
C10 C7 C2 . . 110.4(2) ?
C8 C7 C2 . . 113.1(2) ?
C10 C7 C9 . . 109.1(3) ?
C8 C7 C9 . . 107.6(3) ?
C2 C7 C9 . . 108.9(2) ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C7 C9 H9A . . 109.5 ?
C7 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C7 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C7 C10 H10A . . 109.5 ?
C7 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C7 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C4 C11 C14 . . 112.3(2) ?
C4 C11 C12 . . 109.9(3) ?
C14 C11 C12 . . 107.2(3) ?
C4 C11 C13 . . 109.9(3) ?
C14 C11 C13 . . 108.0(3) ?
C12 C11 C13 . . 109.5(3) ?
C11 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C11 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C11 C13 H13A . . 109.5 ?
C11 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C11 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C11 C14 H14A . . 109.5 ?
C11 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C11 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
O3 C15 C16 . . 122.7(2) ?
O3 C15 C20 . . 120.0(2) ?
C16 C15 C20 . . 117.3(2) ?
C17 C16 C15 . . 119.5(2) ?
C17 C16 C21 . . 121.5(2) ?
C15 C16 C21 . . 119.0(2) ?
C18 C17 C16 . . 123.0(3) ?
C18 C17 H17A . . 118.5 ?
C16 C17 H17A . . 118.5 ?
C17 C18 C19 . . 117.1(3) ?
C17 C18 C25 . . 119.8(3) ?
C19 C18 C25 . . 123.0(3) ?
C20 C19 C18 . . 122.2(3) ?
C20 C19 H19A . . 118.9 ?
C18 C19 H19A . . 118.9 ?
O4 C20 C19 . . 122.0(2) ?
O4 C20 C15 . . 117.3(2) ?
C19 C20 C15 . . 120.7(3) ?
C24 C21 C22 . . 107.8(2) ?
C24 C21 C23 . . 110.2(3) ?
C22 C21 C23 . . 107.3(3) ?
C24 C21 C16 . . 109.2(2) ?
C22 C21 C16 . . 112.8(2) ?
C23 C21 C16 . . 109.5(2) ?
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 ?
C18 C25 C28 . . 111.5(3) ?
C18 C25 C26 . . 109.7(3) ?
C28 C25 C26 . . 107.6(3) ?
C18 C25 C27 . . 110.1(3) ?
C28 C25 C27 . . 108.8(3) ?
C26 C25 C27 . . 109.1(3) ?
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 N1 . . 125.8(3) ?
C30 C29 H29A . . 117.1 ?
N1 C29 H29A . . 117.1 ?
C29 C30 C31 . . 118.0(4) ?
C29 C30 H30A . . 121.0 ?
C31 C30 H30A . . 121.0 ?
C32 C31 C30 . . 119.2(3) ?
C32 C31 H31A . . 120.4 ?
C30 C31 H31A . . 120.4 ?
C31 C32 C33 . . 118.8(4) ?
C31 C32 H32A . . 120.6 ?
C33 C32 H32A . . 120.6 ?
N1 C33 C32 . . 123.5(3) ?
N1 C33 H33A . . 118.2 ?
C32 C33 H33A . . 118.2 ?
N2 C34 C35 . . 122.0(4) ?
N2 C34 H34A . . 119.0 ?
C35 C34 H34A . . 119.0 ?
C36 C35 C34 . . 121.1(4) ?
C36 C35 H35A . . 119.4 ?
C34 C35 H35A . . 119.4 ?
C35 C36 C37 . . 117.0(4) ?
C35 C36 H36A . . 121.5 ?
C37 C36 H36A . . 121.5 ?
C36 C37 C38 . . 119.7(4) ?
C36 C37 H37A . . 120.2 ?
C38 C37 H37A . . 120.2 ?
N2 C38 C37 . . 123.1(3) ?
N2 C38 H38A . . 118.5 ?
C37 C38 H38A . . 118.5 ?
N3 C39 C40 . . 123.9(3) ?
N3 C39 H39A . . 118.0 ?
C40 C39 H39A . . 118.0 ?
C41 C40 C39 . . 118.9(4) ?
C41 C40 H40A . . 120.6 ?
C39 C40 H40A . . 120.6 ?
C40 C41 C42 . . 118.3(3) ?
C40 C41 H41A . . 120.8 ?
C42 C41 H41A . . 120.8 ?
C41 C42 C43 . . 119.0(3) ?
C41 C42 H42A . . 120.5 ?
C43 C42 H42A . . 120.5 ?
N3 C43 C42 . . 123.2(3) ?
N3 C43 H43A . . 118.4 ?
C42 C43 H43A . . 118.4 ?
N4 C44 C45 . . 122.9(3) ?
N4 C44 H44A . . 118.6 ?
C45 C44 H44A . . 118.6 ?
C46 C45 C44 . . 119.4(3) ?
C46 C45 H45A . . 120.3 ?
C44 C45 H45A . . 120.3 ?
C45 C46 C47 . . 118.2(3) ?
C45 C46 H46A . . 120.9 ?
C47 C46 H46A . . 120.9 ?
C48 C47 C46 . . 119.5(3) ?
C48 C47 H47A . . 120.3 ?
C46 C47 H47A . . 120.3 ?
N4 C48 C47 . . 122.4(3) ?
N4 C48 H48A . . 118.8 ?
C47 C48 H48A . . 118.8 ?
N5 C49 C50 . . 122.8(3) ?
N5 C49 H49A . . 118.6 ?
C50 C49 H49A . . 118.6 ?
C51 C50 C49 . . 119.0(3) ?
C51 C50 H50A . . 120.5 ?
C49 C50 H50A . . 120.5 ?
C50 C51 C52 . . 119.2(3) ?
C50 C51 H51A . . 120.4 ?
C52 C51 H51A . . 120.4 ?
C53 C52 C51 . . 117.7(3) ?
C53 C52 H52A . . 121.2 ?
C51 C52 H52A . . 121.2 ?
C52 C53 N5 . . 126.1(3) ?
C52 C53 H53A . . 117.0 ?
N5 C53 H53A . . 116.9 ?
N6 C54 C55 . . 122.1(3) ?
N6 C54 H54A . . 119.0 ?
C55 C54 H54A . . 119.0 ?
C56 C55 C54 . . 119.4(3) ?
C56 C55 H55A . . 120.3 ?
C54 C55 H55A . . 120.3 ?
C55 C56 C57 . . 119.0(3) ?
C55 C56 H56A . . 120.5 ?
C57 C56 H56A . . 120.5 ?
C58 C57 C56 . . 118.0(3) ?
C58 C57 H57A . . 121.0 ?
C56 C57 H57A . . 121.0 ?
N6 C58 C57 . . 123.5(3) ?
N6 C58 H58A . . 118.3 ?
C57 C58 H58A . . 118.3 ?
O6 Cd3 O5 . 2_765 150.66(7) yes
O6 Cd3 O5 . . 74.58(7) yes
O5 Cd3 O5 2_765 . 76.89(8) yes
O6 Cd3 N8 . . 91.36(8) yes
O5 Cd3 N8 2_765 . 90.01(8) yes
O5 Cd3 N8 . . 106.00(8) yes
O6 Cd3 N9 . . 95.21(8) yes
O5 Cd3 N9 2_765 . 92.53(8) yes
O5 Cd3 N9 . . 92.18(8) yes
N8 Cd3 N9 . . 161.74(9) yes
O6 Cd3 N7 . . 86.60(8) yes
O5 Cd3 N7 2_765 . 122.53(8) yes
O5 Cd3 N7 . . 159.80(8) yes
N8 Cd3 N7 . . 81.27(9) yes
N9 Cd3 N7 . . 82.13(9) yes
C59 O5 Cd3 . 2_765 143.40(17) yes
C59 O5 Cd3 . . 113.02(16) yes
Cd3 O5 Cd3 2_765 . 103.11(8) yes
C64 O6 Cd3 . . 114.78(16) yes
C77 N7 C73 . . 114.8(3) ?
C77 N7 Cd3 . . 127.4(2) ?
C73 N7 Cd3 . . 117.5(2) ?
C82 N8 C78 . . 118.0(3) ?
C82 N8 Cd3 . . 122.08(19) ?
C78 N8 Cd3 . . 119.33(19) ?
C87 N9 C83 . . 117.8(3) ?
C87 N9 Cd3 . . 125.1(2) ?
C83 N9 Cd3 . . 117.2(2) ?
O5 C59 C60 . . 121.4(2) ?
O5 C59 C64 . . 118.1(2) ?
C60 C59 C64 . . 120.5(2) ?
C59 C60 C61 . . 122.2(3) ?
C59 C60 H60A . . 118.9 ?
C61 C60 H60A . . 118.9 ?
C62 C61 C60 . . 116.9(3) ?
C62 C61 C69 . . 119.8(3) ?
C60 C61 C69 . . 123.3(3) ?
C61 C62 C63 . . 123.1(3) ?
C61 C62 H62A . . 118.5 ?
C63 C62 H62A . . 118.5 ?
C62 C63 C64 . . 119.8(3) ?
C62 C63 C65 . . 120.7(3) ?
C64 C63 C65 . . 119.4(2) ?
O6 C64 C63 . . 123.1(2) ?
O6 C64 C59 . . 119.5(2) ?
C63 C64 C59 . . 117.4(2) ?
C66 C65 C68 . . 107.6(2) ?
C66 C65 C63 . . 113.0(3) ?
C68 C65 C63 . . 110.0(2) ?
C66 C65 C67 . . 107.6(3) ?
C68 C65 C67 . . 109.1(3) ?
C63 C65 C67 . . 109.4(2) ?
C65 C66 H66A . . 109.5 ?
C65 C66 H66B . . 109.5 ?
H66A C66 H66B . . 109.5 ?
C65 C66 H66C . . 109.5 ?
H66A C66 H66C . . 109.5 ?
H66B C66 H66C . . 109.5 ?
C65 C67 H67A . . 109.5 ?
C65 C67 H67B . . 109.5 ?
H67A C67 H67B . . 109.5 ?
C65 C67 H67C . . 109.5 ?
H67A C67 H67C . . 109.5 ?
H67B C67 H67C . . 109.5 ?
C65 C68 H68A . . 109.5 ?
C65 C68 H68B . . 109.5 ?
H68A C68 H68B . . 109.5 ?
C65 C68 H68C . . 109.5 ?
H68A C68 H68C . . 109.5 ?
H68B C68 H68C . . 109.5 ?
C61 C69 C71 . . 109.7(3) ?
C61 C69 C72 . . 112.0(3) ?
C71 C69 C72 . . 108.2(3) ?
C61 C69 C70 . . 109.7(3) ?
C71 C69 C70 . . 110.0(3) ?
C72 C69 C70 . . 107.2(3) ?
C69 C70 H70A . . 109.5 ?
C69 C70 H70B . . 109.5 ?
H70A C70 H70B . . 109.5 ?
C69 C70 H70C . . 109.5 ?
H70A C70 H70C . . 109.5 ?
H70B C70 H70C . . 109.5 ?
C69 C71 H71A . . 109.5 ?
C69 C71 H71B . . 109.5 ?
H71A C71 H71B . . 109.5 ?
C69 C71 H71C . . 109.5 ?
H71A C71 H71C . . 109.5 ?
H71B C71 H71C . . 109.5 ?
C69 C72 H72A . . 109.5 ?
C69 C72 H72B . . 109.5 ?
H72A C72 H72B . . 109.5 ?
C69 C72 H72C . . 109.5 ?
H72A C72 H72C . . 109.5 ?
H72B C72 H72C . . 109.5 ?
N7 C73 C74 . . 125.7(3) ?
N7 C73 H73A . . 117.1 ?
C74 C73 H73A . . 117.1 ?
C73 C74 C75 . . 118.0(4) ?
C73 C74 H74A . . 121.0 ?
C75 C74 H74A . . 121.0 ?
C76 C75 C74 . . 118.3(3) ?
C76 C75 H75A . . 120.9 ?
C74 C75 H75A . . 120.9 ?
C77 C76 C75 . . 118.7(4) ?
C77 C76 H76A . . 120.6 ?
C75 C76 H76A . . 120.6 ?
N7 C77 C76 . . 124.1(3) ?
N7 C77 H77A . . 117.9 ?
C76 C77 H77A . . 117.9 ?
N8 C78 C79 . . 123.4(3) ?
N8 C78 H78A . . 118.3 ?
C79 C78 H78A . . 118.3 ?
C80 C79 C78 . . 117.8(3) ?
C80 C79 H79A . . 121.1 ?
C78 C79 H79A . . 121.1 ?
C79 C80 C81 . . 119.3(3) ?
C79 C80 H80A . . 120.4 ?
C81 C80 H80A . . 120.4 ?
C82 C81 C80 . . 118.7(3) ?
C82 C81 H81A . . 120.7 ?
C80 C81 H81A . . 120.7 ?
N8 C82 C81 . . 122.8(3) ?
N8 C82 H82A . . 118.6 ?
C81 C82 H82A . . 118.6 ?
N9 C83 C84 . . 122.6(3) ?
N9 C83 H83A . . 118.7 ?
C84 C83 H83A . . 118.7 ?
C83 C84 C85 . . 119.1(3) ?
C83 C84 H84A . . 120.4 ?
C85 C84 H84A . . 120.4 ?
C86 C85 C84 . . 118.3(3) ?
C86 C85 H85A . . 120.9 ?
C84 C85 H85A . . 120.9 ?
C85 C86 C87 . . 119.1(4) ?
C85 C86 H86A . . 120.4 ?
C87 C86 H86A . . 120.4 ?
N9 C87 C86 . . 122.9(3) ?
N9 C87 H87A . . 118.5 ?
C86 C87 H87A . . 118.5 ?
C5S N1S C1S . . 119.7(6) ?
N1S C1S C2S . . 122.0(5) ?
N1S C1S H1SB . . 119.0 ?
C2S C1S H1SB . . 119.0 ?
C1S C2S C3S . . 117.8(6) ?
C1S C2S H2SA . . 121.1 ?
C3S C2S H2SA . . 121.1 ?
C4S C3S C2S . . 117.0(5) ?
C4S C3S H3SA . . 121.5 ?
C2S C3S H3SA . . 121.5 ?
C5S C4S C3S . . 120.9(5) ?
C5S C4S H4SA . . 119.5 ?
C3S C4S H4SA . . 119.5 ?
N1S C5S C4S . . 122.6(6) ?
N1S C5S H5SA . . 118.7 ?
C4S C5S H5SA . . 118.7 ?
C6S N2S C10S . . 117.3(4) ?
N2S C6S C7S . . 124.6(5) ?
N2S C6S H6SA . . 117.7 ?
C7S C6S H6SA . . 117.7 ?
C6S C7S C8S . . 118.6(4) ?
C6S C7S H7SA . . 120.7 ?
C8S C7S H7SA . . 120.7 ?
C7S C8S C9S . . 118.9(4) ?
C7S C8S H8SA . . 120.6 ?
C9S C8S H8SA . . 120.6 ?
C8S C9S C10S . . 118.1(5) ?
C8S C9S H9SA . . 121.0 ?
C10S C9S H9SA . . 121.0 ?
N2S C10S C9S . . 122.6(5) ?
N2S C10S H10D . . 118.7 ?
C9S C10S H10D . . 118.7 ?
C15S N3S C11S . . 116.6(4) ?
N3S C11S C12S . . 123.0(4) ?
N3S C11S H11A . . 118.5 ?
C12S C11S H11A . . 118.5 ?
C13S C12S C11S . . 118.3(4) ?
C13S C12S H12D . . 120.9 ?
C11S C12S H12D . . 120.9 ?
C12S C13S C14S . . 119.0(4) ?
C12S C13S H13D . . 120.5 ?
C14S C13S H13D . . 120.5 ?
C15S C14S C13S . . 118.6(4) ?
C15S C14S H14D . . 120.7 ?
C13S C14S H14D . . 120.7 ?
N3S C15S C14S . . 124.6(4) ?
N3S C15S H15A . . 117.7 ?
C14S C15S H15A . . 117.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 O1 . 2.206(2) yes
Cd1 O4 . 2.224(2) yes
Cd1 O2 . 2.278(2) yes
Cd1 N3 . 2.381(3) yes
Cd1 N2 . 2.404(3) yes
Cd1 N1 . 2.440(3) yes
O1 C1 . 1.323(3) yes
N1 C33 . 1.331(4) ?
N1 C29 . 1.352(4) ?
C1 C2 . 1.417(4) ?
C1 C6 . 1.441(4) yes
Cd2 O3 . 2.209(2) yes
Cd2 O2 . 2.237(2) yes
Cd2 O4 . 2.281(2) yes
Cd2 N6 . 2.373(2) yes
Cd2 N4 . 2.384(3) yes
Cd2 N5 . 2.471(2) yes
O2 C6 . 1.341(3) yes
N2 C38 . 1.320(4) ?
N2 C34 . 1.324(4) ?
C2 C3 . 1.409(4) ?
C2 C7 . 1.534(4) ?
O3 C15 . 1.316(3) yes
N3 C43 . 1.327(4) ?
N3 C39 . 1.333(4) ?
C3 C4 . 1.399(4) ?
C3 H3A . .9300 ?
O4 C20 . 1.343(3) yes
N4 C44 . 1.340(4) ?
N4 C48 . 1.344(4) ?
C4 C5 . 1.399(4) ?
C4 C11 . 1.526(4) ?
N5 C49 . 1.330(4) ?
N5 C53 . 1.356(3) ?
C5 C6 . 1.387(4) ?
C5 H5A . .9300 ?
N6 C58 . 1.332(4) ?
N6 C54 . 1.337(4) ?
C7 C10 . 1.525(4) ?
C7 C8 . 1.529(4) ?
C7 C9 . 1.546(4) ?
C8 H8A . .9600 ?
C8 H8B . .9600 ?
C8 H8C . .9600 ?
C9 H9A . .9600 ?
C9 H9B . .9600 ?
C9 H9C . .9600 ?
C10 H10A . .9600 ?
C10 H10B . .9600 ?
C10 H10C . .9600 ?
C11 C14 . 1.537(4) ?
C11 C12 . 1.541(4) ?
C11 C13 . 1.545(5) ?
C12 H12A . .9600 ?
C12 H12B . .9600 ?
C12 H12C . .9600 ?
C13 H13A . .9600 ?
C13 H13B . .9600 ?
C13 H13C . .9600 ?
C14 H14A . .9600 ?
C14 H14B . .9600 ?
C14 H14C . .9600 ?
C15 C16 . 1.419(4) ?
C15 C20 . 1.440(4) yes
C16 C17 . 1.403(4) ?
C16 C21 . 1.539(4) ?
C17 C18 . 1.396(4) ?
C17 H17A . .9300 ?
C18 C19 . 1.399(4) ?
C18 C25 . 1.531(4) ?
C19 C20 . 1.381(4) ?
C19 H19A . .9300 ?
C21 C24 . 1.530(4) ?
C21 C22 . 1.531(4) ?
C21 C23 . 1.537(4) ?
C22 H22A . .9600 ?
C22 H22B . .9600 ?
C22 H22C . .9600 ?
C23 H23A . .9600 ?
C23 H23B . .9600 ?
C23 H23C . .9600 ?
C24 H24A . .9600 ?
C24 H24B . .9600 ?
C24 H24C . .9600 ?
C25 C28 . 1.538(4) ?
C25 C26 . 1.537(4) ?
C25 C27 . 1.540(5) ?
C26 H26A . .9600 ?
C26 H26B . .9600 ?
C26 H26C . .9600 ?
C27 H27A . .9600 ?
C27 H27B . .9600 ?
C27 H27C . .9600 ?
C28 H28A . .9600 ?
C28 H28B . .9600 ?
C28 H28C . .9600 ?
C29 C30 . 1.343(5) ?
C29 H29A . .9300 ?
C30 C31 . 1.368(5) ?
C30 H30A . .9300 ?
C31 C32 . 1.358(5) ?
C31 H31A . .9300 ?
C32 C33 . 1.390(5) ?
C32 H32A . .9300 ?
C33 H33A . .9300 ?
C34 C35 . 1.381(6) ?
C34 H34A . .9300 ?
C35 C36 . 1.349(6) ?
C35 H35A . .9300 ?
C36 C37 . 1.358(5) ?
C36 H36A . .9300 ?
C37 C38 . 1.387(5) ?
C37 H37A . .9300 ?
C38 H38A . .9300 ?
C39 C40 . 1.373(5) ?
C39 H39A . .9300 ?
C40 C41 . 1.365(5) ?
C40 H40A . .9300 ?
C41 C42 . 1.376(5) ?
C41 H41A . .9300 ?
C42 C43 . 1.381(4) ?
C42 H42A . .9300 ?
C43 H43A . .9300 ?
C44 C45 . 1.383(4) ?
C44 H44A . .9300 ?
C45 C46 . 1.368(5) ?
C45 H45A . .9300 ?
C46 C47 . 1.391(5) ?
C46 H46A . .9300 ?
C47 C48 . 1.377(4) ?
C47 H47A . .9300 ?
C48 H48A . .9300 ?
C49 C50 . 1.386(4) ?
C49 H49A . .9300 ?
C50 C51 . 1.369(5) ?
C50 H50A . .9300 ?
C51 C52 . 1.369(5) ?
C51 H51A . .9300 ?
C52 C53 . 1.333(4) ?
C52 H52A . .9300 ?
C53 H53A . .9300 ?
C54 C55 . 1.384(4) ?
C54 H54A . .9300 ?
C55 C56 . 1.373(5) ?
C55 H55A . .9300 ?
C56 C57 . 1.382(4) ?
C56 H56A . .9300 ?
C57 C58 . 1.381(4) ?
C57 H57A . .9300 ?
C58 H58A . .9300 ?
Cd3 O6 . 2.219(2) yes
Cd3 O5 2_765 2.231(2) yes
Cd3 O5 . 2.273(2) yes
Cd3 N8 . 2.354(2) yes
Cd3 N9 . 2.376(3) yes
Cd3 N7 . 2.453(2) yes
O5 C59 . 1.338(3) yes
O5 Cd3 2_765 2.231(2) ?
O6 C64 . 1.319(3) yes
N7 C77 . 1.329(4) ?
N7 C73 . 1.335(4) ?
N8 C82 . 1.334(3) ?
N8 C78 . 1.342(4) ?
N9 C87 . 1.337(4) ?
N9 C83 . 1.345(4) ?
C59 C60 . 1.392(4) ?
C59 C64 . 1.442(4) yes
C60 C61 . 1.402(4) ?
C60 H60A . .9300 ?
C61 C62 . 1.400(4) ?
C61 C69 . 1.528(4) ?
C62 C63 . 1.404(4) ?
C62 H62A . .9300 ?
C63 C64 . 1.414(4) ?
C63 C65 . 1.541(4) ?
C65 C66 . 1.526(4) ?
C65 C68 . 1.538(4) ?
C65 C67 . 1.539(4) ?
C66 H66A . .9600 ?
C66 H66B . .9600 ?
C66 H66C . .9600 ?
C67 H67A . .9600 ?
C67 H67B . .9600 ?
C67 H67C . .9600 ?
C68 H68A . .9600 ?
C68 H68B . .9600 ?
C68 H68C . .9600 ?
C69 C71 . 1.528(5) ?
C69 C72 . 1.533(4) ?
C69 C70 . 1.538(4) ?
C70 H70A . .9600 ?
C70 H70B . .9600 ?
C70 H70C . .9600 ?
C71 H71A . .9600 ?
C71 H71B . .9600 ?
C71 H71C . .9600 ?
C72 H72A . .9600 ?
C72 H72B . .9600 ?
C72 H72C . .9600 ?
C73 C74 . 1.346(5) ?
C73 H73A . .9300 ?
C74 C75 . 1.376(5) ?
C74 H74A . .9300 ?
C75 C76 . 1.374(5) ?
C75 H75A . .9300 ?
C76 C77 . 1.370(5) ?
C76 H76A . .9300 ?
C77 H77A . .9300 ?
C78 C79 . 1.388(4) ?
C78 H78A . .9300 ?
C79 C80 . 1.383(4) ?
C79 H79A . .9300 ?
C80 C81 . 1.393(4) ?
C80 H80A . .9300 ?
C81 C82 . 1.381(4) ?
C81 H81A . .9300 ?
C82 H82A . .9300 ?
C83 C84 . 1.377(4) ?
C83 H83A . .9300 ?
C84 C85 . 1.390(5) ?
C84 H84A . .9300 ?
C85 C86 . 1.379(5) ?
C85 H85A . .9300 ?
C86 C87 . 1.380(4) ?
C86 H86A . .9300 ?
C87 H87A . .9300 ?
N1S C5S . 1.275(7) ?
N1S C1S . 1.295(9) ?
C1S C2S . 1.353(10) ?
C1S H1SB . .9300 ?
C2S C3S . 1.391(8) ?
C2S H2SA . .9300 ?
C3S C4S . 1.335(7) ?
C3S H3SA . .9300 ?
C4S C5S . 1.317(7) ?
C4S H4SA . .9300 ?
C5S H5SA . .9300 ?
N2S C6S . 1.296(6) ?
N2S C10S . 1.339(7) ?
C6S C7S . 1.359(6) ?
C6S H6SA . .9300 ?
C7S C8S . 1.367(6) ?
C7S H7SA . .9300 ?
C8S C9S . 1.370(6) ?
C8S H8SA . .9300 ?
C9S C10S . 1.385(6) ?
C9S H9SA . .9300 ?
C10S H10D . .9300 ?
N3S C15S . 1.324(6) ?
N3S C11S . 1.336(6) ?
C11S C12S . 1.402(6) ?
C11S H11A . .9300 ?
C12S C13S . 1.361(6) ?
C12S H12D . .9300 ?
C13S C14S . 1.382(5) ?
C13S H13D . .9300 ?
C14S C15S . 1.360(5) ?
C14S H14D . .9300 ?
C15S H15A . .9300 ?
