#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:01:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180368 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/37/7203765.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7203765
loop_
_publ_author_name
'Halder, Gregory J.'
'Neville, Suzanne M.'
'Kepert, Cameron J.'
_publ_section_title
;
 A highly distorted (10,3)-a coordination framework constructed from
 alternating T-shaped and trigonal nodes
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              266
_journal_paper_doi               10.1039/b503352g
_journal_volume                  7
_journal_year                    2005
_chemical_formula_moiety         '2(C27 H20 Co N8 O S2), 4(C7 H8 O), (O H2)'
_chemical_formula_sum            'C82 H74 Co2 N16 O7 S4'
_chemical_formula_weight         1641.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.065(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.754(4)
_cell_length_b                   26.877(7)
_cell_length_c                   19.244(5)
_cell_measurement_reflns_used    982
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.646
_cell_measurement_theta_min      2.908
_cell_volume                     8148(4)
_computing_cell_refinement       'SMART (BrukerAXS, 1997)'
_computing_data_collection       'SMART (BrukerAXS, 1997)'
_computing_data_reduction        'SAINT+ (BrukerAXS, 1997)'
_computing_molecular_graphics    'XPMA/ZORTEP, WebLab Viewer 3.7'
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            69249
_diffrn_reflns_theta_full        27.95
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS. Bruker 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-shapedorange
_exptl_crystal_F_000             3408
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.244
_refine_diff_density_min         -0.816
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1013
_refine_ls_number_reflns         18119
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0716P)²+11.4409P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1510
_reflns_number_gt                15769
_reflns_number_total             18119
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b503352g.txt
_cod_data_source_block           Co-tpt-BzOH
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7203765
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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
Co1 Co 0.04530(3) 0.618686(15) 0.78678(3) 0.02278(10) Uani 1 1 d . . .
Co2 Co -0.46150(3) 0.863519(16) 1.20824(3) 0.02394(10) Uani 1 1 d . . .
S43 S -0.67765(8) 0.93535(6) 1.05822(7) 0.0576(3) Uani 1 1 d . . .
S44 S -0.23238(9) 0.77809(6) 1.31864(9) 0.0639(4) Uani 1 1 d . . .
S41 S 0.28336(7) 0.71589(5) 0.71046(9) 0.0584(3) Uani 1 1 d . . .
S42 S -0.15189(10) 0.56371(5) 0.96009(7) 0.0595(4) Uani 1 1 d . . .
C41 C 0.2041(3) 0.67926(13) 0.7243(2) 0.0345(9) Uani 1 1 d . . .
C42 C -0.0939(3) 0.57626(14) 0.8915(2) 0.0325(8) Uani 1 1 d . . .
C43 C -0.6025(3) 0.91329(16) 1.1090(2) 0.0388(9) Uani 1 1 d . . .
C44 C -0.3171(3) 0.80605(15) 1.2903(2) 0.0370(8) Uani 1 1 d . . .
N41 N 0.1442(2) 0.65441(11) 0.73447(16) 0.0286(6) Uani 1 1 d . . .
N42 N -0.0529(2) 0.58582(11) 0.84346(17) 0.0322(7) Uani 1 1 d . . .
N43 N -0.5494(2) 0.89823(12) 1.14466(17) 0.0335(7) Uani 1 1 d . . .
N44 N -0.3747(2) 0.82666(11) 1.26924(16) 0.0292(6) Uani 1 1 d . . .
N1 N -0.3696(2) 0.86925(11) 1.12566(16) 0.0266(6) Uani 1 1 d . . .
N2 N 0.00281(19) 0.69128(10) 0.82236(16) 0.0256(6) Uani 1 1 d . . .
N3 N -0.08170(19) 1.04704(11) 0.75669(16) 0.0263(6) Uani 1 1 d . . .
N4 N -0.15475(19) 0.82895(10) 0.94075(15) 0.0255(6) Uani 1 1 d . . .
N5 N -0.1845(2) 0.91404(11) 0.92050(16) 0.0284(6) Uani 1 1 d . . .
N6 N -0.0873(2) 0.87128(11) 0.84735(16) 0.0275(6) Uani 1 1 d . . .
C1 C -0.3236(3) 0.82893(13) 1.1083(2) 0.0304(8) Uani 1 1 d . . .
H1 H -0.3303 0.7995 1.1351 0.036 Uiso 1 1 calc R . .
C2 C -0.2672(2) 0.82804(13) 1.05360(19) 0.0294(8) Uani 1 1 d . . .
H2 H -0.2365 0.7986 1.0428 0.035 Uiso 1 1 calc R . .
C3 C -0.2559(2) 0.87118(13) 1.01443(18) 0.0247(7) Uani 1 1 d . . .
C4 C -0.3025(2) 0.91313(13) 1.03207(19) 0.0276(7) Uani 1 1 d . . .
H4 H -0.2960 0.9431 1.0065 0.033 Uiso 1 1 calc R . .
C5 C -0.3590(2) 0.91075(13) 1.08760(18) 0.0280(7) Uani 1 1 d . . .
H5 H -0.3911 0.9395 1.0990 0.034 Uiso 1 1 calc R . .
C6 C -0.0269(2) 0.69835(13) 0.88656(18) 0.0277(7) Uani 1 1 d . . .
H6 H -0.0254 0.6711 0.9179 0.033 Uiso 1 1 calc R . .
C7 C -0.0597(2) 0.74306(13) 0.91014(18) 0.0271(7) Uani 1 1 d . . .
H7 H -0.0803 0.7462 0.9563 0.033 Uiso 1 1 calc R . .
C8 C -0.0618(2) 0.78340(12) 0.86431(18) 0.0240(7) Uani 1 1 d . . .
C9 C -0.0285(2) 0.77718(12) 0.79813(19) 0.0273(7) Uani 1 1 d . . .
H9 H -0.0269 0.8043 0.7665 0.033 Uiso 1 1 calc R . .
C10 C 0.0024(2) 0.73071(13) 0.77868(19) 0.0279(7) Uani 1 1 d . . .
H10 H 0.0240 0.7265 0.7330 0.033 Uiso 1 1 calc R . .
C11 C -0.0298(3) 1.00815(14) 0.7512(2) 0.0350(9) Uani 1 1 d . . .
H11 H 0.0186 1.0111 0.7222 0.042 Uiso 1 1 calc R . .
C12 C -0.0430(3) 0.96319(13) 0.7860(2) 0.0358(8) Uani 1 1 d . . .
H12 H -0.0046 0.9362 0.7803 0.043 Uiso 1 1 calc R . .
C13 C -0.1128(2) 0.95871(12) 0.82870(19) 0.0275(7) Uani 1 1 d . . .
C14 C -0.1677(3) 0.99901(14) 0.8350(2) 0.0355(9) Uani 1 1 d . . .
H14 H -0.2164 0.9970 0.8639 0.043 Uiso 1 1 calc R . .
C15 C -0.1501(3) 1.04188(13) 0.7984(2) 0.0342(8) Uani 1 1 d . . .
H15 H -0.1880 1.0692 0.8027 0.041 Uiso 1 1 calc R . .
C16 C -0.1949(2) 0.87171(12) 0.95495(18) 0.0243(7) Uani 1 1 d . . .
C17 C -0.1033(2) 0.83071(12) 0.88583(19) 0.0245(7) Uani 1 1 d . . .
C18 C -0.1291(2) 0.91197(13) 0.8679(2) 0.0276(7) Uani 1 1 d . . .
N7 N 0.1276(2) 0.61296(10) 0.87579(16) 0.0259(6) Uani 1 1 d . . .
N8 N 0.4999(2) 0.78970(11) 1.17174(16) 0.0287(6) Uani 1 1 d . . .
N9 N 0.42732(19) 0.43326(11) 1.24013(15) 0.0245(6) Uani 1 1 d . . .
N10 N 0.3404(2) 0.65135(11) 1.05977(16) 0.0286(6) Uani 1 1 d . . .
N11 N 0.4075(2) 0.61001(11) 1.15375(17) 0.0293(7) Uani 1 1 d . . .
N12 N 0.3163(2) 0.56472(10) 1.07799(15) 0.0256(6) Uani 1 1 d . . .
C19 C 0.1721(2) 0.65344(13) 0.89501(19) 0.0279(7) Uani 1 1 d . . .
H19 H 0.1639 0.6836 0.8701 0.033 Uiso 1 1 calc R . .
C20 C 0.2290(2) 0.65283(13) 0.94952(19) 0.0268(7) Uani 1 1 d . . .
H20 H 0.2586 0.6822 0.9623 0.032 Uiso 1 1 calc R . .
C21 C 0.2427(2) 0.60847(12) 0.98569(18) 0.0244(7) Uani 1 1 d . . .
C22 C 0.1977(2) 0.56636(13) 0.96538(19) 0.0290(8) Uani 1 1 d . . .
H22 H 0.2060 0.5354 0.9883 0.035 Uiso 1 1 calc R . .
C23 C 0.1408(2) 0.57053(13) 0.91135(19) 0.0285(7) Uani 1 1 d . . .
H23 H 0.1092 0.5419 0.8984 0.034 Uiso 1 1 calc R . .
C24 C 0.4693(3) 0.78204(13) 1.10802(19) 0.0324(8) Uani 1 1 d . . .
H24 H 0.4711 0.8087 1.0756 0.039 Uiso 1 1 calc R . .
C25 C 0.4349(3) 0.73682(13) 1.08695(19) 0.0333(8) Uani 1 1 d . . .
H25 H 0.4136 0.7327 1.0411 0.040 Uiso 1 1 calc R . .
C26 C 0.4324(2) 0.69791(13) 1.1343(2) 0.0293(8) Uani 1 1 d . . .
C27 C 0.4654(3) 0.70526(13) 1.1998(2) 0.0331(8) Uani 1 1 d . . .
H27 H 0.4655 0.6791 1.2330 0.040 Uiso 1 1 calc R . .
C28 C 0.4981(2) 0.75132(14) 1.2162(2) 0.0334(8) Uani 1 1 d . . .
H28 H 0.5207 0.7562 1.2615 0.040 Uiso 1 1 calc R . .
C29 C 0.4600(3) 0.47693(14) 1.2605(2) 0.0350(8) Uani 1 1 d . . .
H29 H 0.4972 0.4772 1.2993 0.042 Uiso 1 1 calc R . .
C30 C 0.4424(3) 0.52145(14) 1.2279(2) 0.0379(9) Uani 1 1 d . . .
H30 H 0.4667 0.5516 1.2444 0.045 Uiso 1 1 calc R . .
C31 C 0.3883(2) 0.52148(13) 1.17051(18) 0.0269(7) Uani 1 1 d . . .
C32 C 0.3536(2) 0.47684(13) 1.15012(18) 0.0279(7) Uani 1 1 d . . .
H32 H 0.3156 0.4755 1.1118 0.034 Uiso 1 1 calc R . .
C33 C 0.3747(3) 0.43394(13) 1.18609(19) 0.0303(8) Uani 1 1 d . . .
H33 H 0.3503 0.4034 1.1714 0.036 Uiso 1 1 calc R . .
C34 C 0.3028(2) 0.60760(12) 1.04431(18) 0.0247(7) Uani 1 1 d . . .
C35 C 0.3916(2) 0.64991(13) 1.11469(19) 0.0274(7) Uani 1 1 d . . .
C36 C 0.3697(2) 0.56842(12) 1.13216(18) 0.0250(7) Uani 1 1 d . . .
O50 O -0.02735(19) 0.62888(11) 0.69599(15) 0.0371(6) Uani 1 1 d D . .
H50 H -0.004(3) 0.6360(16) 0.659(2) 0.031(12) Uiso 1 1 d D . .
C50 C -0.1155(3) 0.62187(19) 0.6852(3) 0.0486(12) Uani 1 1 d . . .
H50A H -0.1360 0.6472 0.6518 0.058 Uiso 1 1 calc R . .
H50B H -0.1456 0.6273 0.7297 0.058 Uiso 1 1 calc R . .
C51 C -0.1378(3) 0.57082(18) 0.6579(2) 0.0424(10) Uani 1 1 d . . .
C52 C -0.1957(3) 0.5409(2) 0.6899(3) 0.0609(14) Uani 1 1 d . . .
H52 H -0.2213 0.5520 0.7318 0.073 Uiso 1 1 calc R . .
C53 C -0.2182(4) 0.4952(3) 0.6638(4) 0.081(2) Uani 1 1 d . . .
H53 H -0.2589 0.4753 0.6872 0.097 Uiso 1 1 calc R . .
C54 C -0.1812(4) 0.4786(2) 0.6034(4) 0.0760(19) Uani 1 1 d . . .
H54 H -0.1963 0.4470 0.5848 0.091 Uiso 1 1 calc R . .
C55 C -0.1222(4) 0.5078(2) 0.5699(3) 0.0653(15) Uani 1 1 d . . .
H55 H -0.0966 0.4964 0.5281 0.078 Uiso 1 1 calc R . .
C56 C -0.1003(3) 0.55370(19) 0.5968(3) 0.0488(11) Uani 1 1 d . . .
H56 H -0.0595 0.5737 0.5736 0.059 Uiso 1 1 calc R . .
O60 O -0.56796(18) 0.85164(11) 1.27967(16) 0.0389(6) Uani 1 1 d D . .
H60 H -0.606(3) 0.839(2) 1.258(3) 0.07(2) Uiso 1 1 d D . .
C60 C -0.6025(4) 0.8847(3) 1.3294(4) 0.0780(19) Uani 1 1 d . . .
H60A H -0.6610 0.8744 1.3414 0.094 Uiso 1 1 calc R . .
H60B H -0.6044 0.9188 1.3102 0.094 Uiso 1 1 calc R . .
C61 C -0.5468(5) 0.8835(4) 1.3937(3) 0.079(2) Uani 1 1 d . B .
C62 C -0.5024(6) 0.8450(4) 1.4100(4) 0.091(2) Uani 1 1 d . B .
H62 H -0.5083 0.8158 1.3825 0.109 Uiso 1 1 calc R . .
C63 C -0.4486(6) 0.8439(4) 1.4634(5) 0.110(3) Uani 1 1 d . . .
H63 H -0.4156 0.8160 1.4769 0.132 Uiso 1 1 calc R A 1
C64A C -0.4480(13) 0.8986(10) 1.5030(9) 0.065(2) Uiso 0.409(15) 1 d P B 1
H64A H -0.4078 0.9043 1.5389 0.078 Uiso 0.409(15) 1 calc PR B 1
C65A C -0.5042(13) 0.9368(8) 1.4856(10) 0.068(2) Uiso 0.409(15) 1 d P B 1
H65A H -0.5098 0.9668 1.5114 0.081 Uiso 0.409(15) 1 calc PR B 1
C64B C -0.4335(8) 0.8756(6) 1.5045(6) 0.065(2) Uiso 0.591(15) 1 d P B 2
H64B H -0.3939 0.8703 1.5411 0.078 Uiso 0.591(15) 1 calc PR B 2
C65B C -0.4760(10) 0.9213(6) 1.4973(7) 0.068(2) Uiso 0.591(15) 1 d P B 2
H65B H -0.4650 0.9480 1.5283 0.081 Uiso 0.591(15) 1 calc PR B 2
C66 C -0.5444(6) 0.9275(4) 1.4348(5) 0.110(3) Uani 1 1 d . . .
H66 H -0.5805 0.9536 1.4192 0.132 Uiso 1 1 calc R B 1
O70 O 0.0381(3) 0.65675(14) 0.57227(19) 0.0580(9) Uani 1 1 d . . .
H70 H 0.0364 0.6878 0.5764 0.043(14) Uiso 1 1 calc R . .
C70 C 0.1241(4) 0.6413(3) 0.5574(3) 0.0776(19) Uani 1 1 d . . .
H70A H 0.1258 0.6046 0.5538 0.093 Uiso 1 1 calc R . .
H70B H 0.1612 0.6512 0.5966 0.093 Uiso 1 1 calc R . .
C71 C 0.1580(4) 0.6633(2) 0.4919(2) 0.0532(12) Uani 1 1 d . E .
C72 C 0.2316(5) 0.6908(3) 0.4928(4) 0.086(2) Uani 1 1 d . . .
H72 H 0.2524 0.6970 0.5384 0.103 Uiso 1 1 calc R C 3
C76 C 0.1187(5) 0.6546(3) 0.4299(3) 0.083(2) Uani 1 1 d . . .
H76 H 0.0698 0.6343 0.4241 0.099 Uiso 1 1 calc R D 3
C73A C 0.2800(8) 0.7106(4) 0.4428(6) 0.060(2) Uiso 0.532(7) 1 d P E 3
H73A H 0.3347 0.7242 0.4511 0.072 Uiso 0.532(7) 1 calc PR E 3
C74A C 0.2425(8) 0.7093(4) 0.3783(7) 0.058(2) Uiso 0.532(7) 1 d P E 3
H74A H 0.2683 0.7260 0.3403 0.070 Uiso 0.532(7) 1 calc PR E 3
C75A C 0.1661(8) 0.6832(4) 0.3685(6) 0.0517(18) Uiso 0.532(7) 1 d P E 3
H75A H 0.1416 0.6826 0.3233 0.062 Uiso 0.532(7) 1 calc PR E 3
C73B C 0.2470(9) 0.7104(5) 0.4158(8) 0.060(2) Uiso 0.468(7) 1 d P E 4
H73B H 0.2893 0.7350 0.4080 0.072 Uiso 0.468(7) 1 calc PR E 4
C74B C 0.2021(11) 0.6935(5) 0.3619(7) 0.058(2) Uiso 0.468(7) 1 d P E 4
H74B H 0.2165 0.7047 0.3166 0.070 Uiso 0.468(7) 1 calc PR E 4
C75B C 0.1340(7) 0.6596(5) 0.3695(6) 0.0517(18) Uiso 0.468(7) 1 d P E 4
H75B H 0.1051 0.6433 0.3325 0.062 Uiso 0.468(7) 1 calc PR E 4
O80 O 0.4227(3) 0.5350(2) 0.4106(3) 0.0856(14) Uani 1 1 d . . .
H80 H 0.3913 0.5387 0.4455 0.128 Uiso 1 1 calc R . .
C80 C 0.5059(5) 0.5485(2) 0.4277(4) 0.0769(19) Uani 1 1 d . . .
H80A H 0.5454 0.5250 0.4049 0.092 Uiso 1 1 calc R . .
H80B H 0.5134 0.5449 0.4785 0.092 Uiso 1 1 calc R . .
C81 C 0.5300(5) 0.6001(3) 0.4075(3) 0.0706(17) Uani 1 1 d . . .
C82 C 0.6027(5) 0.6090(3) 0.3685(4) 0.083(2) Uani 1 1 d . . .
H82 H 0.6338 0.5817 0.3503 0.100 Uiso 1 1 calc R . .
C83 C 0.6296(5) 0.6558(4) 0.3559(4) 0.093(3) Uani 1 1 d . . .
H83 H 0.6806 0.6612 0.3307 0.112 Uiso 1 1 calc R . .
C84 C 0.5808(6) 0.6979(3) 0.3808(4) 0.096(3) Uani 1 1 d . . .
H84 H 0.5996 0.7310 0.3727 0.116 Uiso 1 1 calc R . .
C85 C 0.5089(7) 0.6893(3) 0.4153(4) 0.107(3) Uani 1 1 d . . .
H85 H 0.4755 0.7164 0.4310 0.128 Uiso 1 1 calc R . .
C86 C 0.4827(6) 0.6409(3) 0.4286(4) 0.093(3) Uani 1 1 d . . .
H86 H 0.4309 0.6356 0.4527 0.112 Uiso 1 1 calc R . .
O90 O 0.0245(3) 0.75570(14) 0.6044(2) 0.0659(11) Uani 1 1 d . . .
H90 H -0.0231 0.7698 0.6034 0.025(11) Uiso 1 1 calc R . .
C90 C 0.0867(5) 0.7870(2) 0.5711(3) 0.0698(16) Uani 1 1 d . . .
H90A H 0.0700 0.7923 0.5220 0.084 Uiso 1 1 calc R . .
H90B H 0.1423 0.7698 0.5714 0.084 Uiso 1 1 calc R . .
C91 C 0.0959(4) 0.83687(19) 0.6063(3) 0.0535(12) Uani 1 1 d . . .
C92 C 0.1509(4) 0.8412(2) 0.6614(3) 0.0616(14) Uani 1 1 d . . .
H92 H 0.1787 0.8124 0.6785 0.074 Uiso 1 1 calc R . .
C93 C 0.1667(4) 0.8870(2) 0.6929(3) 0.0647(15) Uani 1 1 d . . .
H93 H 0.2037 0.8890 0.7318 0.078 Uiso 1 1 calc R . .
C94 C 0.1284(4) 0.9294(2) 0.6674(3) 0.0609(14) Uani 1 1 d . . .
H94 H 0.1413 0.9609 0.6872 0.073 Uiso 1 1 calc R . .
C95 C 0.0730(4) 0.9262(2) 0.6148(3) 0.0666(16) Uani 1 1 d . . .
H95 H 0.0455 0.9554 0.5983 0.080 Uiso 1 1 calc R . .
C96 C 0.0551(4) 0.8800(2) 0.5835(3) 0.0599(14) Uani 1 1 d . . .
H96 H 0.0149 0.8781 0.5467 0.072 Uiso 1 1 calc R . .
O100 O -0.1382(4) 0.7106(2) 1.0904(3) 0.0993(16) Uani 1 1 d . . .
H100 H -0.1618 0.6979 1.0554 0.149 Uiso 1 1 calc R . .
C100 C -0.1914(5) 0.7070(3) 1.1464(4) 0.087(2) Uani 1 1 d . . .
H10A H -0.2386 0.7309 1.1401 0.105 Uiso 1 1 calc R . .
H10B H -0.1597 0.7171 1.1886 0.105 Uiso 1 1 calc R . .
C101 C -0.2302(4) 0.6533(3) 1.1590(3) 0.0709(17) Uani 1 1 d . . .
C102 C -0.1804(5) 0.6122(3) 1.1524(4) 0.084(2) Uani 1 1 d . . .
H102 H -0.1219 0.6161 1.1418 0.101 Uiso 1 1 calc R . .
C103 C -0.2131(7) 0.5649(3) 1.1606(5) 0.108(3) Uani 1 1 d . . .
H103 H -0.1775 0.5366 1.1554 0.130 Uiso 1 1 calc R . .
C104 C -0.3012(9) 0.5589(4) 1.1770(5) 0.128(4) Uani 1 1 d . . .
H104 H -0.3261 0.5271 1.1841 0.153 Uiso 1 1 calc R . .
C105 C -0.3486(7) 0.6035(5) 1.1820(6) 0.120(3) Uani 1 1 d . . .
H105 H -0.4072 0.6019 1.1931 0.144 Uiso 1 1 calc R . .
C106 C -0.3122(5) 0.6486(5) 1.1712(5) 0.121(4) Uani 1 1 d . . .
H106 H -0.3467 0.6776 1.1724 0.145 Uiso 1 1 calc R . .
O1 O -0.2273(4) 0.67825(19) 0.9826(2) 0.0778(12) Uani 1 1 d D . .
H1A H -0.244(5) 0.686(3) 0.944(3) 0.117 Uiso 1 1 d D . .
H1B H -0.204(5) 0.649(2) 0.971(4) 0.117 Uiso 1 1 d D . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N42 Co1 N41 176.86(12) . . ?
N42 Co1 O50 94.94(13) . . ?
N41 Co1 O50 86.88(13) . . ?
N42 Co1 N7 90.00(13) . . ?
N41 Co1 N7 88.12(12) . . ?
O50 Co1 N7 174.86(12) . . ?
N42 Co1 N2 89.22(12) . . ?
N41 Co1 N2 88.25(12) . . ?
O50 Co1 N2 88.70(11) . . ?
N7 Co1 N2 89.94(11) . . ?
N42 Co1 N3 91.27(12) . 2_546 ?
N41 Co1 N3 91.40(12) . 2_546 ?
O50 Co1 N3 86.53(11) . 2_546 ?
N7 Co1 N3 94.81(11) . 2_546 ?
N2 Co1 N3 175.23(12) . 2_546 ?
N44 Co2 N43 177.86(13) . . ?
N44 Co2 N1 90.51(13) . . ?
N43 Co2 N1 88.94(13) . . ?
N44 Co2 N9 89.45(12) . 2_557 ?
N43 Co2 N9 92.66(12) . 2_557 ?
N1 Co2 N9 96.23(11) . 2_557 ?
N44 Co2 N8 86.04(12) . 1_455 ?
N43 Co2 N8 91.90(12) . 1_455 ?
N1 Co2 N8 90.85(12) . 1_455 ?
N9 Co2 N8 171.65(11) 2_557 1_455 ?
N44 Co2 O60 94.61(13) . . ?
N43 Co2 O60 85.65(14) . . ?
N1 Co2 O60 170.69(12) . . ?
N9 Co2 O60 91.60(11) 2_557 . ?
N8 Co2 O60 81.77(12) 1_455 . ?
N41 C41 S41 177.1(4) . . ?
N42 C42 S42 179.0(4) . . ?
N43 C43 S43 179.4(4) . . ?
N44 C44 S44 177.7(4) . . ?
C41 N41 Co1 160.5(3) . . ?
C42 N42 Co1 157.7(3) . . ?
C43 N43 Co2 173.4(3) . . ?
C44 N44 Co2 165.5(3) . . ?
C5 N1 C1 117.7(3) . . ?
C5 N1 Co2 123.0(2) . . ?
C1 N1 Co2 119.2(2) . . ?
C6 N2 C10 117.5(3) . . ?
C6 N2 Co1 121.8(2) . . ?
C10 N2 Co1 120.6(2) . . ?
C11 N3 C15 117.1(3) . . ?
C11 N3 Co1 120.2(2) . 2_556 ?
C15 N3 Co1 122.0(2) . 2_556 ?
C17 N4 C16 114.8(3) . . ?
C16 N5 C18 115.0(3) . . ?
C18 N6 C17 114.1(3) . . ?
N1 C1 C2 123.5(3) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C1 C2 C3 118.7(3) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 118.4(3) . . ?
C4 C3 C16 121.3(3) . . ?
C2 C3 C16 120.3(3) . . ?
C3 C4 C5 119.3(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 122.4(3) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
N2 C6 C7 123.9(3) . . ?
N2 C6 H6 118.0 . . ?
C7 C6 H6 118.0 . . ?
C6 C7 C8 118.3(3) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 H7 120.8 . . ?
C9 C8 C7 118.5(3) . . ?
C9 C8 C17 121.6(3) . . ?
C7 C8 C17 119.8(3) . . ?
C8 C9 C10 119.2(3) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
N2 C10 C9 122.5(3) . . ?
N2 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
N3 C11 C12 123.4(3) . . ?
N3 C11 H11 118.3 . . ?
C12 C11 H11 118.3 . . ?
C13 C12 C11 118.7(3) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C12 C13 C14 118.7(3) . . ?
C12 C13 C18 120.9(3) . . ?
C14 C13 C18 120.4(3) . . ?
C15 C14 C13 118.7(3) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
N3 C15 C14 123.4(3) . . ?
N3 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
N5 C16 N4 125.1(3) . . ?
N5 C16 C3 118.0(3) . . ?
N4 C16 C3 116.9(3) . . ?
N4 C17 N6 125.5(3) . . ?
N4 C17 C8 117.2(3) . . ?
N6 C17 C8 117.3(3) . . ?
N6 C18 N5 125.4(3) . . ?
N6 C18 C13 117.1(3) . . ?
N5 C18 C13 117.5(3) . . ?
C19 N7 C23 117.7(3) . . ?
C19 N7 Co1 118.3(2) . . ?
C23 N7 Co1 123.9(2) . . ?
C24 N8 C28 117.4(3) . . ?
C24 N8 Co2 122.3(2) . 1_655 ?
C28 N8 Co2 119.9(2) . 1_655 ?
C33 N9 C29 117.1(3) . . ?
C33 N9 Co2 121.3(2) . 2_547 ?
C29 N9 Co2 121.6(2) . 2_547 ?
C35 N10 C34 114.6(3) . . ?
C36 N11 C35 114.6(3) . . ?
C34 N12 C36 114.3(3) . . ?
N7 C19 C20 122.5(3) . . ?
N7 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
C19 C20 C21 119.3(3) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C22 C21 C20 118.4(3) . . ?
C22 C21 C34 122.0(3) . . ?
C20 C21 C34 119.6(3) . . ?
C23 C22 C21 118.5(3) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
N7 C23 C22 123.6(3) . . ?
N7 C23 H23 118.2 . . ?
C22 C23 H23 118.2 . . ?
N8 C24 C25 122.9(3) . . ?
N8 C24 H24 118.5 . . ?
C25 C24 H24 118.5 . . ?
C26 C25 C24 118.6(3) . . ?
C26 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
C27 C26 C25 118.8(3) . . ?
C27 C26 C35 121.2(3) . . ?
C25 C26 C35 120.0(3) . . ?
C28 C27 C26 118.6(3) . . ?
C28 C27 H27 120.7 . . ?
C26 C27 H27 120.7 . . ?
N8 C28 C27 123.6(3) . . ?
N8 C28 H28 118.2 . . ?
C27 C28 H28 118.2 . . ?
N9 C29 C30 123.4(3) . . ?
N9 C29 H29 118.3 . . ?
C30 C29 H29 118.3 . . ?
C29 C30 C31 118.8(3) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 H30 120.6 . . ?
C32 C31 C30 117.9(3) . . ?
C32 C31 C36 121.3(3) . . ?
C30 C31 C36 120.8(3) . . ?
C31 C32 C33 119.2(3) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
N9 C33 C32 123.5(3) . . ?
N9 C33 H33 118.3 . . ?
C32 C33 H33 118.3 . . ?
N12 C34 N10 125.0(3) . . ?
N12 C34 C21 119.1(3) . . ?
N10 C34 C21 115.9(3) . . ?
N10 C35 N11 125.8(3) . . ?
N10 C35 C26 115.9(3) . . ?
N11 C35 C26 118.3(3) . . ?
N11 C36 N12 125.7(3) . . ?
N11 C36 C31 117.9(3) . . ?
N12 C36 C31 116.4(3) . . ?
C50 O50 Co1 129.5(3) . . ?
C50 O50 H50 111(3) . . ?
Co1 O50 H50 120(3) . . ?
O50 C50 C51 113.5(4) . . ?
O50 C50 H50A 108.9 . . ?
C51 C50 H50A 108.9 . . ?
O50 C50 H50B 108.9 . . ?
C51 C50 H50B 108.9 . . ?
H50A C50 H50B 107.7 . . ?
C52 C51 C56 118.1(5) . . ?
C52 C51 C50 122.3(5) . . ?
C56 C51 C50 119.7(4) . . ?
C51 C52 C53 122.2(6) . . ?
C51 C52 H52 118.9 . . ?
C53 C52 H52 118.9 . . ?
C52 C53 C54 119.5(6) . . ?
C52 C53 H53 120.3 . . ?
C54 C53 H53 120.3 . . ?
C53 C54 C55 119.8(6) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C54 C55 C56 120.1(6) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C51 120.4(5) . . ?
C55 C56 H56 119.8 . . ?
C51 C56 H56 119.8 . . ?
C60 O60 Co2 128.9(3) . . ?
C60 O60 H60 109(5) . . ?
Co2 O60 H60 108(4) . . ?
O60 C60 C61 108.4(6) . . ?
O60 C60 H60A 110.0 . . ?
C61 C60 H60A 110.0 . . ?
O60 C60 H60B 110.0 . . ?
C61 C60 H60B 110.0 . . ?
H60A C60 H60B 108.4 . . ?
C62 C61 C66 121.3(8) . . ?
C62 C61 C60 121.9(8) . . ?
C66 C61 C60 116.7(9) . . ?
C61 C62 C63 123.3(10) . . ?
C61 C62 H62 118.4 . . ?
C63 C62 H62 118.4 . . ?
C64B C63 C62 128.8(13) . . ?
C64B C63 C64A 19.1(9) . . ?
C62 C63 C64A 109.9(12) . . ?
C64B C63 H63 106.1 . . ?
C62 C63 H63 125.1 . . ?
C64A C63 H63 125.1 . . ?
C65A C64A C63 122.7(14) . . ?
C65A C64A H64A 118.7 . . ?
C63 C64A H64A 118.7 . . ?
C66 C65A C64A 112.3(16) . . ?
C66 C65A H65A 123.9 . . ?
C64A C65A H65A 123.9 . . ?
C63 C64B C65B 117.7(12) . . ?
C63 C64B H64B 121.1 . . ?
C65B C64B H64B 121.1 . . ?
C64B C65B C66 118.7(10) . . ?
C64B C65B H65B 120.7 . . ?
C66 C65B H65B 120.7 . . ?
C65A C66 C61 130.1(15) . . ?
C65A C66 C65B 20.1(11) . . ?
C61 C66 C65B 110.1(9) . . ?
C65A C66 H66 115.0 . . ?
C61 C66 H66 115.0 . . ?
C65B C66 H66 134.9 . . ?
C70 O70 H70 109.5 . . ?
O70 C70 C71 113.0(5) . . ?
O70 C70 H70A 109.0 . . ?
C71 C70 H70A 109.0 . . ?
O70 C70 H70B 109.0 . . ?
C71 C70 H70B 109.0 . . ?
H70A C70 H70B 107.8 . . ?
C76 C71 C72 119.0(6) . . ?
C76 C71 C70 120.6(6) . . ?
C72 C71 C70 120.3(6) . . ?
C73A C72 C71 133.3(8) . . ?
C73A C72 C73B 27.3(6) . . ?
C71 C72 C73B 107.2(8) . . ?
C73A C72 H72 113.4 . . ?
C71 C72 H72 113.4 . . ?
C73B C72 H72 138.4 . . ?
C75B C76 C71 137.8(10) . . ?
C75B C76 C75A 29.6(7) . . ?
C71 C76 C75A 110.7(8) . . ?
C75B C76 H76 96.5 . . ?
C71 C76 H76 124.6 . . ?
C75A C76 H76 124.6 . . ?
C72 C73A C74A 113.3(11) . . ?
C72 C73A H73A 123.4 . . ?
C74A C73A H73A 123.4 . . ?
C73A C74A C75A 120.0(12) . . ?
C73A C74A H74A 120.0 . . ?
C75A C74A H74A 120.0 . . ?
C74A C75A C76 122.8(9) . . ?
C74A C75A H75A 118.6 . . ?
C76 C75A H75A 118.6 . . ?
C74B C73B C72 122.0(13) . . ?
C74B C73B H73B 119.0 . . ?
C72 C73B H73B 119.0 . . ?
C73B C74B C75B 122.6(14) . . ?
C73B C74B H74B 118.7 . . ?
C75B C74B H74B 118.7 . . ?
C76 C75B C74B 109.0(12) . . ?
C76 C75B H75B 125.5 . . ?
C74B C75B H75B 125.5 . . ?
C80 O80 H80 109.5 . . ?
O80 C80 C81 114.8(6) . . ?
O80 C80 H80A 108.6 . . ?
C81 C80 H80A 108.6 . . ?
O80 C80 H80B 108.6 . . ?
C81 C80 H80B 108.6 . . ?
H80A C80 H80B 107.5 . . ?
C86 C81 C82 117.8(7) . . ?
C86 C81 C80 121.5(7) . . ?
C82 C81 C80 120.7(7) . . ?
C83 C82 C81 121.0(8) . . ?
C83 C82 H82 119.5 . . ?
C81 C82 H82 119.5 . . ?
C82 C83 C84 120.1(8) . . ?
C82 C83 H83 119.9 . . ?
C84 C83 H83 119.9 . . ?
C85 C84 C83 118.6(8) . . ?
C85 C84 H84 120.7 . . ?
C83 C84 H84 120.7 . . ?
C84 C85 C86 120.6(9) . . ?
C84 C85 H85 119.7 . . ?
C86 C85 H85 119.7 . . ?
C81 C86 C85 121.8(8) . . ?
C81 C86 H86 119.1 . . ?
C85 C86 H86 119.1 . . ?
C90 O90 H90 109.5 . . ?
O90 C90 C91 112.5(5) . . ?
O90 C90 H90A 109.1 . . ?
C91 C90 H90A 109.1 . . ?
O90 C90 H90B 109.1 . . ?
C91 C90 H90B 109.1 . . ?
H90A C90 H90B 107.8 . . ?
C92 C91 C96 117.5(5) . . ?
C92 C91 C90 118.9(5) . . ?
C96 C91 C90 123.5(6) . . ?
C91 C92 C93 121.6(5) . . ?
C91 C92 H92 119.2 . . ?
C93 C92 H92 119.2 . . ?
C94 C93 C92 119.8(6) . . ?
C94 C93 H93 120.1 . . ?
C92 C93 H93 120.1 . . ?
C95 C94 C93 120.1(6) . . ?
C95 C94 H94 120.0 . . ?
C93 C94 H94 120.0 . . ?
C94 C95 C96 120.6(6) . . ?
C94 C95 H95 119.7 . . ?
C96 C95 H95 119.7 . . ?
C91 C96 C95 120.4(6) . . ?
C91 C96 H96 119.8 . . ?
C95 C96 H96 119.8 . . ?
C100 O100 H100 109.5 . . ?
O100 C100 C101 114.9(6) . . ?
O100 C100 H10A 108.6 . . ?
C101 C100 H10A 108.6 . . ?
O100 C100 H10B 108.6 . . ?
C101 C100 H10B 108.6 . . ?
H10A C100 H10B 107.5 . . ?
C106 C101 C102 120.2(9) . . ?
C106 C101 C100 119.5(8) . . ?
C102 C101 C100 120.1(7) . . ?
C101 C102 C103 121.5(8) . . ?
C101 C102 H102 119.3 . . ?
C103 C102 H102 119.3 . . ?
C102 C103 C104 119.3(9) . . ?
C102 C103 H103 120.3 . . ?
C104 C103 H103 120.3 . . ?
C105 C104 C103 115.5(8) . . ?
C105 C104 H104 122.3 . . ?
C103 C104 H104 122.2 . . ?
C106 C105 C104 121.5(10) . . ?
C106 C105 H105 119.2 . . ?
C104 C105 H105 119.2 . . ?
C101 C106 C105 121.9(11) . . ?
C101 C106 H106 119.1 . . ?
C105 C106 H106 119.1 . . ?
H1A O1 H1B 98(5) . . ?
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
Co1 N42 2.090(3) . ?
Co1 N41 2.090(3) . ?
Co1 O50 2.105(3) . ?
Co1 N7 2.153(3) . ?
Co1 N2 2.174(3) . ?
Co1 N3 2.177(3) 2_546 ?
Co2 N44 2.055(3) . ?
Co2 N43 2.069(3) . ?
Co2 N1 2.156(3) . ?
Co2 N9 2.188(3) 2_557 ?
Co2 N8 2.191(3) 1_455 ?
Co2 O60 2.193(3) . ?
S43 C43 1.645(5) . ?
S44 C44 1.626(4) . ?
S41 C41 1.613(4) . ?
S42 C42 1.641(4) . ?
C41 N41 1.172(5) . ?
C42 N42 1.157(5) . ?
C43 N43 1.154(6) . ?
C44 N44 1.138(5) . ?
N1 C5 1.345(5) . ?
N1 C1 1.347(5) . ?
N2 C6 1.335(5) . ?
N2 C10 1.353(5) . ?
N3 C11 1.331(5) . ?
N3 C15 1.352(5) . ?
N3 Co1 2.177(3) 2_556 ?
N4 C17 1.334(5) . ?
N4 C16 1.340(4) . ?
N5 C16 1.327(4) . ?
N5 C18 1.338(5) . ?
N6 C18 1.337(4) . ?
N6 C17 1.342(5) . ?
C1 C2 1.379(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.394(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(5) . ?
C3 C16 1.495(5) . ?
C4 C5 1.393(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.385(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.398(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.388(5) . ?
C8 C17 1.488(5) . ?
C9 C10 1.392(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.397(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(5) . ?
C13 C18 1.488(5) . ?
C14 C15 1.379(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
N7 C19 1.346(5) . ?
N7 C23 1.346(4) . ?
N8 C24 1.333(5) . ?
N8 C28 1.340(5) . ?
N8 Co2 2.191(3) 1_655 ?
N9 C33 1.329(5) . ?
N9 C29 1.340(5) . ?
N9 Co2 2.188(3) 2_547 ?
N10 C35 1.330(5) . ?
N10 C34 1.350(5) . ?
N11 C36 1.332(5) . ?
N11 C35 1.333(5) . ?
N12 C34 1.339(4) . ?
N12 C36 1.343(5) . ?
C19 C20 1.380(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.397(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.391(5) . ?
C21 C34 1.472(5) . ?
C22 C23 1.376(5) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.391(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.378(5) . ?
C26 C35 1.489(5) . ?
C27 C28 1.378(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.378(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.395(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.375(5) . ?
C31 C36 1.490(5) . ?
C32 C33 1.385(5) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
O50 C50 1.417(5) . ?
O50 H50 0.82(4) . ?
C50 C51 1.511(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.365(7) . ?
C51 C56 1.393(7) . ?
C52 C53 1.372(10) . ?
C52 H52 0.9500 . ?
C53 C54 1.376(11) . ?
C53 H53 0.9500 . ?
C54 C55 1.377(10) . ?
C54 H54 0.9500 . ?
C55 C56 1.382(7) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
O60 C60 1.414(7) . ?
O60 H60 0.81(4) . ?
C60 C61 1.517(10) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.287(11) . ?
C61 C66 1.423(12) . ?
C62 C63 1.332(12) . ?
C62 H62 0.9500 . ?
C63 C64B 1.186(15) . ?
C63 C64A 1.66(3) . ?
C63 H63 0.9500 . ?
C64A C65A 1.40(2) . ?
C64A H64A 0.9500 . ?
C65A C66 1.19(2) . ?
C65A H65A 0.9500 . ?
C64B C65B 1.406(16) . ?
C64B H64B 0.9500 . ?
C65B C66 1.622(19) . ?
C65B H65B 0.9500 . ?
C66 H66 0.9500 . ?
O70 C70 1.447(7) . ?
O70 H70 0.8400 . ?
C70 C71 1.492(8) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C76 1.363(8) . ?
C71 C72 1.375(9) . ?
C72 C73A 1.339(13) . ?
C72 C73B 1.592(17) . ?
C72 H72 0.9500 . ?
C76 C75B 1.196(13) . ?
C76 C75A 1.597(15) . ?
C76 H76 0.9500 . ?
C73A C74A 1.375(17) . ?
C73A H73A 0.9500 . ?
C74A C75A 1.406(16) . ?
C74A H74A 0.9500 . ?
C75A H75A 0.9500 . ?
C73B C74B 1.33(2) . ?
C73B H73B 0.9500 . ?
C74B C75B 1.416(19) . ?
C74B H74B 0.9500 . ?
C75B H75B 0.9500 . ?
O80 C80 1.399(8) . ?
O80 H80 0.8400 . ?
C80 C81 1.490(9) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C86 1.386(10) . ?
C81 C82 1.391(10) . ?
C82 C83 1.350(11) . ?
C82 H82 0.9500 . ?
C83 C84 1.451(12) . ?
C83 H83 0.9500 . ?
C84 C85 1.334(12) . ?
C84 H84 0.9500 . ?
C85 C86 1.387(10) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
O90 C90 1.443(7) . ?
O90 H90 0.8400 . ?
C90 C91 1.509(8) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.374(8) . ?
C91 C96 1.396(8) . ?
C92 C93 1.393(9) . ?
C92 H92 0.9500 . ?
C93 C94 1.379(9) . ?
C93 H93 0.9500 . ?
C94 C95 1.339(9) . ?
C94 H94 0.9500 . ?
C95 C96 1.409(9) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
O100 C100 1.369(9) . ?
O100 H100 0.8400 . ?
C100 C101 1.586(10) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C101 C106 1.318(10) . ?
C101 C102 1.363(9) . ?
C102 C103 1.380(11) . ?
C102 H102 0.9500 . ?
C103 C104 1.433(15) . ?
C103 H103 0.9500 . ?
C104 C105 1.417(15) . ?
C104 H104 0.9500 . ?
C105 C106 1.356(15) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
O1 H1A 0.81(4) . ?
O1 H1B 0.89(4) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O50 H50 O70 0.82(4) 1.89(4) 2.701(5) 173(5) .
O60 H60 S41 0.81(4) 2.46(4) 3.248(3) 166(6) 4_476
O70 H70 O90 0.84 1.91 2.739(5) 168.4 .
O80 H80 S43 0.84 2.53 3.349(5) 166.7 4_675
O90 H90 O100 0.84 1.91 2.732(8) 167.8 4_575
O100 H100 O1 0.84 1.82 2.649(7) 170.0 .
O1 H1A S44 0.81(4) 2.61(6) 3.367(5) 156(8) 4_575
O1 H1B S42 0.89(4) 2.45(4) 3.328(5) 169(8) .
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
C6 N2 N3 C11 51.5(4) . . 2_546 2_546 ?
C29 N9 N8 C24 26.3(4) 2_557 2_557 1_455 1_455 ?
