# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound-1
_database_code_depnum_ccdc_archive 'CCDC 1938083'
loop_
_audit_author_name
_audit_author_address
'Wei-Qiu Kan'
;huaiyin normal university
China
;
_audit_update_record             
;
2019-07-03 deposited with the CCDC.	2019-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H20 Co N O7,(H2 O)'
_chemical_formula_sum            'C28 H22 Co N O8'
_chemical_formula_weight         559.40

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'
Co Co 0.3494 0.9721 '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                   9.5637(17)
_cell_length_b                   10.988(2)
_cell_length_c                   11.922(2)
_cell_angle_alpha                72.491(3)
_cell_angle_beta                 83.489(3)
_cell_angle_gamma                80.575(3)
_cell_volume                     1176.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2053
_cell_measurement_theta_min      2.2458
_cell_measurement_theta_max      23.0143

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             576
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_process_details   
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9717
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0630
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         25.34
_reflns_number_total             4303
_reflns_number_gt                3269
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_cell_refinement       
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_reduction        
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0449P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4303
_refine_ls_number_parameters     349
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1008
_refine_ls_wR_factor_gt          0.0917
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_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
Co1 Co 0.88704(4) 0.05465(4) 0.91106(3) 0.02355(14) Uani 1 1 d . . .
C1 C 0.6849(3) 0.1865(3) 0.7284(3) 0.0282(7) Uani 1 1 d . . .
C2 C 0.1754(3) 0.1319(3) 0.8477(2) 0.0260(7) Uani 1 1 d . . .
C3 C 0.5309(3) 0.2204(3) 0.7009(2) 0.0244(7) Uani 1 1 d . . .
C4 C 0.4254(3) 0.1733(3) 0.7846(2) 0.0234(7) Uani 1 1 d . . .
H4 H 0.4494 0.1260 0.8604 0.028 Uiso 1 1 calc R . .
C5 C 0.2844(3) 0.1955(3) 0.7576(2) 0.0233(6) Uani 1 1 d . . .
C6 C 0.2467(3) 0.2684(3) 0.6445(2) 0.0273(7) Uani 1 1 d . . .
H6 H 0.1525 0.2844 0.6256 0.033 Uiso 1 1 calc R . .
C7 C 0.3526(3) 0.3164(3) 0.5609(2) 0.0296(7) Uani 1 1 d . . .
C8 C 0.4934(3) 0.2928(3) 0.5881(2) 0.0278(7) Uani 1 1 d . . .
H8 H 0.5631 0.3254 0.5310 0.033 Uiso 1 1 calc R . .
C9 C 0.1903(3) 0.4264(4) 0.4105(3) 0.0419(9) Uani 1 1 d . . .
H9A H 0.1426 0.4914 0.4468 0.050 Uiso 1 1 calc R . .
H9B H 0.1372 0.3536 0.4348 0.050 Uiso 1 1 calc R . .
C10 C 0.1967(3) 0.4807(3) 0.2781(2) 0.0307(7) Uani 1 1 d . . .
C11 C 0.0719(3) 0.5254(3) 0.2214(2) 0.0323(8) Uani 1 1 d . . .
H11 H -0.0147 0.5254 0.2657 0.039 Uiso 1 1 calc R . .
C12 C 0.0742(3) 0.5699(3) 0.1000(2) 0.0311(7) Uani 1 1 d . . .
H12 H -0.0112 0.5986 0.0639 0.037 Uiso 1 1 calc R . .
C13 C 0.2006(3) 0.5727(3) 0.0308(2) 0.0269(7) Uani 1 1 d . . .
C14 C 0.3241(3) 0.5320(4) 0.0892(3) 0.0486(10) Uani 1 1 d . . .
H14 H 0.4109 0.5356 0.0453 0.058 Uiso 1 1 calc R . .
C15 C 0.3231(3) 0.4861(4) 0.2104(3) 0.0491(10) Uani 1 1 d . . .
H15 H 0.4085 0.4586 0.2465 0.059 Uiso 1 1 calc R . .
C16 C 0.2041(3) 0.6124(3) -0.1003(2) 0.0245(7) Uani 1 1 d . . .
C17 C 0.2845(3) 0.5334(3) -0.1626(3) 0.0328(8) Uani 1 1 d . . .
H17 H 0.3391 0.4586 -0.1213 0.039 Uiso 1 1 calc R . .
C18 C 0.2858(3) 0.5628(3) -0.2841(3) 0.0362(8) Uani 1 1 d . . .
H18 H 0.3434 0.5097 -0.3235 0.043 Uiso 1 1 calc R . .
C19 C 0.2017(3) 0.6708(3) -0.3467(3) 0.0354(8) Uani 1 1 d . . .
H19 H 0.1999 0.6898 -0.4281 0.042 Uiso 1 1 calc R . .
C20 C 0.1205(3) 0.7501(3) -0.2871(3) 0.0318(7) Uani 1 1 d . . .
H20 H 0.0621 0.8221 -0.3287 0.038 Uiso 1 1 calc R . .
C21 C 0.1239(3) 0.7249(3) -0.1658(2) 0.0243(7) Uani 1 1 d . . .
C22 C 0.0551(3) 0.8290(3) -0.1117(3) 0.0291(7) Uani 1 1 d . . .
C23 C 0.3523(4) 0.0639(4) 0.3965(3) 0.0490(10) Uani 1 1 d . . .
H23 H 0.2741 0.0487 0.4502 0.059 Uiso 1 1 calc R . .
C24 C 0.3318(4) 0.1170(4) 0.2795(3) 0.0522(10) Uani 1 1 d . . .
H24 H 0.2403 0.1364 0.2539 0.063 Uiso 1 1 calc R . .
C25 C 0.5746(4) 0.1153(4) 0.2365(3) 0.0523(10) Uani 1 1 d . . .
H25 H 0.6505 0.1347 0.1812 0.063 Uiso 1 1 calc R . .
C26 C 0.5999(4) 0.0602(3) 0.3533(3) 0.0448(9) Uani 1 1 d . . .
H26 H 0.6926 0.0414 0.3764 0.054 Uiso 1 1 calc R . .
C27 C 0.4875(3) 0.0324(3) 0.4369(3) 0.0328(7) Uani 1 1 d . . .
C28 C 0.4183(5) 0.1929(4) 0.0746(3) 0.0706(13) Uani 1 1 d . . .
H28A H 0.5074 0.2054 0.0297 0.106 Uiso 1 1 calc R . .
H28B H 0.3572 0.2737 0.0609 0.106 Uiso 1 1 calc R . .
H28C H 0.3743 0.1329 0.0508 0.106 Uiso 1 1 calc R . .
N1 N 0.4431(3) 0.1413(3) 0.2015(2) 0.0439(7) Uani 1 1 d . . .
O1 O 0.7061(2) 0.1285(2) 0.83608(17) 0.0341(5) Uani 1 1 d . . .
O2 O 0.7778(2) 0.2125(3) 0.64863(19) 0.0566(8) Uani 1 1 d . . .
O3 O 0.2161(2) 0.0722(2) 0.94856(16) 0.0371(6) Uani 1 1 d . . .
O4 O 0.0530(2) 0.1381(2) 0.81467(17) 0.0336(5) Uani 1 1 d . . .
O5 O 0.3297(2) 0.3869(2) 0.44640(18) 0.0504(7) Uani 1 1 d . . .
O6 O 0.1191(2) 0.8452(2) -0.03206(18) 0.0398(6) Uani 1 1 d . . .
O7 O -0.0559(2) 0.8981(2) -0.1537(2) 0.0410(6) Uani 1 1 d . . .
O1W O 1.0366(3) 0.0860(3) 0.5693(3) 0.0698(8) Uani 1 1 d D . .
H1A H 0.9509(18) 0.096(3) 0.593(4) 0.105 Uiso 1 1 d D . .
H1B H 1.0735(12) 0.0185(8) 0.5554(11) 0.105 Uiso 1 1 d D . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Co1 O1 1.9762(19) . ?
Co1 O4 2.027(2) 1_655 ?
Co1 O6 2.052(2) 2_666 ?
Co1 O7 2.061(2) 1_646 ?
Co1 O3 2.0947(19) 2_657 ?
C1 O2 1.226(3) . ?
C1 O1 1.273(3) . ?
C1 C3 1.507(4) . ?
C2 O3 1.255(3) . ?
C2 O4 1.262(3) . ?
C2 C5 1.504(4) . ?
C3 C4 1.384(4) . ?
C3 C8 1.393(4) . ?
C4 C5 1.387(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.399(4) . ?
C6 C7 1.388(4) . ?
C6 H6 0.9300 . ?
C7 O5 1.373(3) . ?
C7 C8 1.386(4) . ?
C8 H8 0.9300 . ?
C9 O5 1.406(3) . ?
C9 C10 1.508(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C15 1.374(4) . ?
C10 C11 1.384(4) . ?
C11 C12 1.380(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.384(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.380(4) . ?
C13 C16 1.489(4) . ?
C14 C15 1.380(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.391(4) . ?
C16 C21 1.403(4) . ?
C17 C18 1.386(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.380(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.376(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.391(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.503(4) . ?
C22 O6 1.256(3) . ?
C22 O7 1.258(3) . ?
C23 C24 1.364(5) . ?
C23 C27 1.385(5) . ?
C23 H23 0.9300 . ?
C24 N1 1.337(4) . ?
C24 H24 0.9300 . ?
C25 N1 1.329(4) . ?
C25 C26 1.373(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.388(4) . ?
C26 H26 0.9300 . ?
C27 C27 1.485(6) 2_656 ?
C28 N1 1.479(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
O3 Co1 2.0947(19) 2_657 ?
O4 Co1 2.027(2) 1_455 ?
O6 Co1 2.052(2) 2_666 ?
O7 Co1 2.061(2) 1_464 ?
O1W H1A 0.838(10) . ?
O1W H1B 0.823(9) . ?

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
O1 Co1 O4 111.77(8) . 1_655 ?
O1 Co1 O6 101.88(9) . 2_666 ?
O4 Co1 O6 92.49(9) 1_655 2_666 ?
O1 Co1 O7 100.18(9) . 1_646 ?
O4 Co1 O7 90.24(9) 1_655 1_646 ?
O6 Co1 O7 154.95(9) 2_666 1_646 ?
O1 Co1 O3 91.42(8) . 2_657 ?
O4 Co1 O3 156.81(8) 1_655 2_657 ?
O6 Co1 O3 82.63(9) 2_666 2_657 ?
O7 Co1 O3 85.12(9) 1_646 2_657 ?
O2 C1 O1 125.5(3) . . ?
O2 C1 C3 119.6(3) . . ?
O1 C1 C3 114.9(3) . . ?
O3 C2 O4 125.4(3) . . ?
O3 C2 C5 116.8(2) . . ?
O4 C2 C5 117.7(2) . . ?
C4 C3 C8 118.9(3) . . ?
C4 C3 C1 120.7(2) . . ?
C8 C3 C1 120.4(3) . . ?
C3 C4 C5 121.2(2) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 C2 119.4(2) . . ?
C6 C5 C2 120.6(2) . . ?
C7 C6 C5 118.8(3) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
O5 C7 C8 114.6(3) . . ?
O5 C7 C6 124.4(3) . . ?
C8 C7 C6 121.0(3) . . ?
C7 C8 C3 120.2(3) . . ?
C7 C8 H8 119.9 . . ?
C3 C8 H8 119.9 . . ?
O5 C9 C10 108.7(2) . . ?
O5 C9 H9A 110.0 . . ?
C10 C9 H9A 110.0 . . ?
O5 C9 H9B 110.0 . . ?
C10 C9 H9B 110.0 . . ?
H9A C9 H9B 108.3 . . ?
C15 C10 C11 118.1(3) . . ?
C15 C10 C9 122.3(3) . . ?
C11 C10 C9 119.5(3) . . ?
C12 C11 C10 120.8(3) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 121.5(3) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C14 C13 C12 116.7(3) . . ?
C14 C13 C16 121.3(3) . . ?
C12 C13 C16 122.0(3) . . ?
C15 C14 C13 122.3(3) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C10 C15 C14 120.5(3) . . ?
C10 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C21 117.3(3) . . ?
C17 C16 C13 119.7(3) . . ?
C21 C16 C13 122.9(3) . . ?
C18 C17 C16 122.0(3) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C19 C18 C17 120.0(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 119.0(3) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C19 C20 C21 121.4(3) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C20 C21 C16 120.2(3) . . ?
C20 C21 C22 117.6(3) . . ?
C16 C21 C22 121.8(2) . . ?
O6 C22 O7 124.9(3) . . ?
O6 C22 C21 116.6(3) . . ?
O7 C22 C21 118.3(3) . . ?
C24 C23 C27 121.2(3) . . ?
C24 C23 H23 119.4 . . ?
C27 C23 H23 119.4 . . ?
N1 C24 C23 120.1(3) . . ?
N1 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
N1 C25 C26 120.9(3) . . ?
N1 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C25 C26 C27 120.1(3) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C23 C27 C26 116.9(3) . . ?
C23 C27 C27 122.0(4) . 2_656 ?
C26 C27 C27 121.1(4) . 2_656 ?
N1 C28 H28A 109.5 . . ?
N1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 N1 C24 120.8(3) . . ?
C25 N1 C28 120.2(3) . . ?
C24 N1 C28 118.9(3) . . ?
C1 O1 Co1 129.40(19) . . ?
C2 O3 Co1 129.31(19) . 2_657 ?
C2 O4 Co1 127.34(18) . 1_455 ?
C7 O5 C9 120.0(2) . . ?
C22 O6 Co1 145.5(2) . 2_666 ?
C22 O7 Co1 112.4(2) . 1_464 ?
H1A O1W H1B 121.0(19) . . ?

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
O2 C1 C3 C4 169.1(3) . . . . ?
O1 C1 C3 C4 -9.2(4) . . . . ?
O2 C1 C3 C8 -6.8(5) . . . . ?
O1 C1 C3 C8 175.0(3) . . . . ?
C8 C3 C4 C5 0.9(4) . . . . ?
C1 C3 C4 C5 -175.0(3) . . . . ?
C3 C4 C5 C6 -1.0(4) . . . . ?
C3 C4 C5 C2 174.1(3) . . . . ?
O3 C2 C5 C4 7.5(4) . . . . ?
O4 C2 C5 C4 -169.5(3) . . . . ?
O3 C2 C5 C6 -177.4(3) . . . . ?
O4 C2 C5 C6 5.5(4) . . . . ?
C4 C5 C6 C7 0.5(4) . . . . ?
C2 C5 C6 C7 -174.6(3) . . . . ?
C5 C6 C7 O5 178.7(3) . . . . ?
C5 C6 C7 C8 0.1(5) . . . . ?
O5 C7 C8 C3 -178.9(3) . . . . ?
C6 C7 C8 C3 -0.2(5) . . . . ?
C4 C3 C8 C7 -0.3(5) . . . . ?
C1 C3 C8 C7 175.6(3) . . . . ?
O5 C9 C10 C15 0.5(5) . . . . ?
O5 C9 C10 C11 179.5(3) . . . . ?
C15 C10 C11 C12 2.2(5) . . . . ?
C9 C10 C11 C12 -176.8(3) . . . . ?
C10 C11 C12 C13 -0.6(5) . . . . ?
C11 C12 C13 C14 -1.6(5) . . . . ?
C11 C12 C13 C16 176.0(3) . . . . ?
C12 C13 C14 C15 2.3(6) . . . . ?
C16 C13 C14 C15 -175.3(3) . . . . ?
C11 C10 C15 C14 -1.5(6) . . . . ?
C9 C10 C15 C14 177.5(4) . . . . ?
C13 C14 C15 C10 -0.8(6) . . . . ?
C14 C13 C16 C17 49.3(4) . . . . ?
C12 C13 C16 C17 -128.2(3) . . . . ?
C14 C13 C16 C21 -133.7(3) . . . . ?
C12 C13 C16 C21 48.8(4) . . . . ?
C21 C16 C17 C18 -0.4(4) . . . . ?
C13 C16 C17 C18 176.7(3) . . . . ?
C16 C17 C18 C19 -2.4(5) . . . . ?
C17 C18 C19 C20 1.9(5) . . . . ?
C18 C19 C20 C21 1.3(5) . . . . ?
C19 C20 C21 C16 -4.2(5) . . . . ?
C19 C20 C21 C22 168.2(3) . . . . ?
C17 C16 C21 C20 3.6(4) . . . . ?
C13 C16 C21 C20 -173.4(3) . . . . ?
C17 C16 C21 C22 -168.5(3) . . . . ?
C13 C16 C21 C22 14.5(4) . . . . ?
C20 C21 C22 O6 -139.7(3) . . . . ?
C16 C21 C22 O6 32.6(4) . . . . ?
C20 C21 C22 O7 35.8(4) . . . . ?
C16 C21 C22 O7 -151.9(3) . . . . ?
C27 C23 C24 N1 -1.0(6) . . . . ?
N1 C25 C26 C27 -0.9(6) . . . . ?
C24 C23 C27 C26 1.5(6) . . . . ?
C24 C23 C27 C27 -176.4(4) . . . 2_656 ?
C25 C26 C27 C23 -0.6(5) . . . . ?
C25 C26 C27 C27 177.3(4) . . . 2_656 ?
C26 C25 N1 C24 1.5(6) . . . . ?
C26 C25 N1 C28 -176.0(3) . . . . ?
C23 C24 N1 C25 -0.6(6) . . . . ?
C23 C24 N1 C28 177.0(4) . . . . ?
O2 C1 O1 Co1 -3.1(5) . . . . ?
C3 C1 O1 Co1 175.05(18) . . . . ?
O4 Co1 O1 C1 23.3(3) 1_655 . . . ?
O6 Co1 O1 C1 120.9(3) 2_666 . . . ?
O7 Co1 O1 C1 -71.1(3) 1_646 . . . ?
O3 Co1 O1 C1 -156.4(3) 2_657 . . . ?
O4 C2 O3 Co1 8.6(5) . . . 2_657 ?
C5 C2 O3 Co1 -168.19(19) . . . 2_657 ?
O3 C2 O4 Co1 -0.5(5) . . . 1_455 ?
C5 C2 O4 Co1 176.29(19) . . . 1_455 ?
C8 C7 O5 C9 -174.7(3) . . . . ?
C6 C7 O5 C9 6.7(5) . . . . ?
C10 C9 O5 C7 -170.2(3) . . . . ?
O7 C22 O6 Co1 7.9(5) . . . 2_666 ?
C21 C22 O6 Co1 -176.9(2) . . . 2_666 ?
O6 C22 O7 Co1 5.6(4) . . . 1_464 ?
C21 C22 O7 Co1 -169.53(19) . . . 1_464 ?

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
O1W H1A O2 0.838(10) 2.093(15) 2.844(4) 149(3) .
O1W H1B O1W 0.823(9) 2.533(6) 3.061(6) 123.0(6) 2_756

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.068
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound-5
_database_code_depnum_ccdc_archive 'CCDC 1938085'
loop_
_audit_author_name
_audit_author_address
'Wei-Qiu Kan'
;huaiyin normal university
China
;
_audit_update_record             
;
2019-07-03 deposited with the CCDC.	2019-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H22 Cd N O7,2(H2 O)'
_chemical_formula_sum            'C29 H26 Cd N O9'
_chemical_formula_weight         644.91

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'
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                   10.3139(6)
_cell_length_b                   11.5987(7)
_cell_length_c                   12.5480(9)
_cell_angle_alpha                105.271(3)
_cell_angle_beta                 93.539(3)
_cell_angle_gamma                112.827(3)
_cell_volume                     1311.80(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8535
_cell_measurement_theta_min      3.0103
_cell_measurement_theta_max      26.7845

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             654
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_T_max  0.829
_exptl_absorpt_process_details   
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28502
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         25.35
_reflns_number_total             4658
_reflns_number_gt                3856
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_cell_refinement       
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_reduction        
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0262P)²+0.0413P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4658
_refine_ls_number_parameters     358
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0598
_refine_ls_wR_factor_gt          0.0552
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_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 0.58276(2) 0.36729(2) 0.943193(19) 0.01406(7) Uani 1 1 d . . .
C1 C 0.5382(3) 0.2823(3) 1.1644(2) 0.0145(6) Uani 1 1 d . . .
C2 C 0.5953(3) 0.2319(3) 1.2479(2) 0.0152(6) Uani 1 1 d . . .
C3 C 0.5811(3) 0.1023(3) 1.2098(3) 0.0207(7) Uani 1 1 d . . .
H3 H 0.5317 0.0499 1.1374 0.025 Uiso 1 1 calc R . .
C4 C 0.6384(3) 0.0500(3) 1.2768(3) 0.0254(8) Uani 1 1 d . . .
H4 H 0.6264 -0.0370 1.2507 0.030 Uiso 1 1 calc R . .
C5 C 0.7138(4) 0.1292(3) 1.3833(3) 0.0329(8) Uani 1 1 d . . .
H5 H 0.7555 0.0964 1.4287 0.039 Uiso 1 1 calc R . .
C6 C 0.7275(3) 0.2575(3) 1.4225(3) 0.0268(8) Uani 1 1 d . . .
H6 H 0.7788 0.3097 1.4944 0.032 Uiso 1 1 calc R . .
C7 C 0.6664(3) 0.3107(3) 1.3574(3) 0.0191(7) Uani 1 1 d . . .
C8 C 0.6836(3) 0.4490(3) 1.4092(2) 0.0152(6) Uani 1 1 d . . .
C9 C 0.7202(3) 0.5434(3) 1.3534(3) 0.0187(7) Uani 1 1 d . . .
H9 H 0.7321 0.5206 1.2791 0.022 Uiso 1 1 calc R . .
C10 C 0.7391(3) 0.6716(3) 1.4083(2) 0.0182(7) Uani 1 1 d . . .
H10 H 0.7647 0.7339 1.3705 0.022 Uiso 1 1 calc R . .
C11 C 0.7201(3) 0.7073(3) 1.5192(2) 0.0163(6) Uani 1 1 d . . .
C12 C 0.6821(3) 0.6128(3) 1.5734(2) 0.0182(7) Uani 1 1 d . . .
H12 H 0.6684 0.6348 1.6473 0.022 Uiso 1 1 calc R . .
C13 C 0.6644(3) 0.4864(3) 1.5189(2) 0.0200(7) Uani 1 1 d . . .
H13 H 0.6386 0.4245 1.5571 0.024 Uiso 1 1 calc R . .
C14 C 0.7409(3) 0.8443(3) 1.5802(2) 0.0196(7) Uani 1 1 d . . .
H14A H 0.7247 0.8871 1.5272 0.024 Uiso 1 1 calc R . .
H14B H 0.6738 0.8426 1.6313 0.024 Uiso 1 1 calc R . .
C15 C 0.9241(3) 1.0382(3) 1.7146(2) 0.0150(6) Uani 1 1 d . . .
C16 C 1.0681(3) 1.1067(3) 1.7622(2) 0.0140(6) Uani 1 1 d . . .
H16 H 1.1305 1.0677 1.7431 0.017 Uiso 1 1 calc R . .
C17 C 1.1204(3) 1.2326(3) 1.8380(2) 0.0109(6) Uani 1 1 d . . .
C18 C 1.0270(3) 1.2914(3) 1.8677(2) 0.0115(6) Uani 1 1 d . . .
H18 H 1.0613 1.3764 1.9176 0.014 Uiso 1 1 calc R . .
C19 C 0.8824(3) 1.2214(3) 1.8216(2) 0.0114(6) Uani 1 1 d . . .
C20 C 0.8300(3) 1.0959(3) 1.7432(2) 0.0140(6) Uani 1 1 d . . .
H20 H 0.7335 1.0514 1.7104 0.017 Uiso 1 1 calc R . .
C21 C 0.7769(3) 1.2777(3) 1.8602(2) 0.0139(6) Uani 1 1 d . . .
C22 C 1.2774(3) 1.3051(3) 1.8879(2) 0.0137(6) Uani 1 1 d . . .
C23 C 1.0055(3) 0.9374(3) 1.9703(2) 0.0150(6) Uani 1 1 d . . .
C24 C 0.8873(3) 0.8235(3) 1.9135(3) 0.0219(7) Uani 1 1 d . . .
H24 H 0.7970 0.8236 1.9091 0.026 Uiso 1 1 calc R . .
C25 C 0.9010(3) 0.7099(3) 1.8632(3) 0.0233(7) Uani 1 1 d . . .
H25 H 0.8199 0.6336 1.8251 0.028 Uiso 1 1 calc R . .
C26 C 1.1470(3) 0.8154(3) 1.9229(3) 0.0217(7) Uani 1 1 d . . .
H26 H 1.2357 0.8120 1.9268 0.026 Uiso 1 1 calc R . .
C27 C 1.1391(3) 0.9321(3) 1.9737(3) 0.0214(7) Uani 1 1 d . . .
H27 H 1.2220 1.0073 2.0102 0.026 Uiso 1 1 calc R . .
C28 C 1.0414(3) 0.5801(3) 1.8185(3) 0.0222(7) Uani 1 1 d . . .
H28A H 1.1416 0.5967 1.8230 0.027 Uiso 1 1 calc R . .
H28B H 1.0001 0.5217 1.8622 0.027 Uiso 1 1 calc R . .
C29 C 0.9674(4) 0.5142(4) 1.6995(3) 0.0414(10) Uani 1 1 d . . .
H29A H 0.9773 0.4333 1.6711 0.062 Uiso 1 1 calc R . .
H29B H 1.0093 0.5709 1.6556 0.062 Uiso 1 1 calc R . .
H29C H 0.8677 0.4959 1.6947 0.062 Uiso 1 1 calc R . .
N1 N 1.0303(2) 0.7072(2) 1.86834(19) 0.0145(5) Uani 1 1 d . . .
O1 O 0.5960(2) 0.2784(2) 1.07881(17) 0.0222(5) Uani 1 1 d . . .
O2 O 0.4422(2) 0.32013(19) 1.18305(17) 0.0208(5) Uani 1 1 d . . .
O3 O 0.88524(19) 0.91458(18) 1.64178(17) 0.0208(5) Uani 1 1 d . . .
O4 O 0.64587(19) 1.21034(19) 1.81737(17) 0.0192(5) Uani 1 1 d . . .
O5 O 0.82186(19) 1.38716(18) 1.93569(17) 0.0181(5) Uani 1 1 d . . .
O6 O 1.3277(2) 1.42473(19) 1.93990(19) 0.0283(5) Uani 1 1 d . . .
O7 O 1.35155(19) 1.23978(19) 1.87328(18) 0.0232(5) Uani 1 1 d . . .
O1W O 0.59279(16) 0.45496(15) 0.79404(13) 0.0207(5) Uani 1 1 d D . .
H1A H 0.5708 0.5199 0.8047 0.031 Uiso 1 1 d RD . .
H1B H 0.5467 0.3911 0.7355 0.031 Uiso 1 1 d RD . .
O2W O 0.51899(16) 1.20681(15) 1.61704(13) 0.0481(7) Uani 1 1 d RD . .
H2A H 0.5555 1.1891 1.6695 0.072 Uiso 1 1 d RD . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 O7 2.2283(19) 1_444 ?
Cd1 O1 2.232(2) . ?
Cd1 O6 2.250(2) 2_778 ?
Cd1 O1W 2.3436(16) . ?
Cd1 O5 2.3964(17) 1_544 ?
Cd1 O4 2.4005(17) 1_544 ?
Cd1 C21 2.734(2) 1_544 ?
C1 O2 1.241(3) . ?
C1 O1 1.259(3) . ?
C1 C2 1.518(4) . ?
C2 C3 1.396(4) . ?
C2 C7 1.398(4) . ?
C3 C4 1.383(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.397(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.497(4) . ?
C8 C13 1.381(4) . ?
C8 C9 1.396(4) . ?
C9 C10 1.393(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.392(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.381(4) . ?
C11 C14 1.495(4) . ?
C12 C13 1.378(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O3 1.436(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 O3 1.367(3) . ?
C15 C16 1.385(4) . ?
C15 C20 1.393(3) . ?
C16 C17 1.386(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.398(3) . ?
C17 C22 1.504(4) . ?
C18 C19 1.387(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.396(4) . ?
C19 C21 1.515(3) . ?
C20 H20 0.9300 . ?
C21 O5 1.257(3) . ?
C21 O4 1.263(3) . ?
C21 Cd1 2.734(2) 1_566 ?
C22 O6 1.242(3) . ?
C22 O7 1.260(3) . ?
C23 C24 1.374(4) . ?
C23 C27 1.401(4) . ?
C23 C23 1.500(5) 2_779 ?
C24 C25 1.368(4) . ?
C24 H24 0.9300 . ?
C25 N1 1.344(3) . ?
C25 H25 0.9300 . ?
C26 N1 1.329(4) . ?
C26 C27 1.372(4) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.485(4) . ?
C28 N1 1.494(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
O4 Cd1 2.4005(17) 1_566 ?
O5 Cd1 2.3964(17) 1_566 ?
O6 Cd1 2.250(2) 2_778 ?
O7 Cd1 2.2283(19) 1_666 ?
O1W H1A 0.8486 . ?
O1W H1B 0.8430 . ?
O2W H2A 0.8471 . ?

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
O7 Cd1 O1 95.63(8) 1_444 . ?
O7 Cd1 O6 125.33(7) 1_444 2_778 ?
O1 Cd1 O6 94.73(8) . 2_778 ?
O7 Cd1 O1W 88.60(7) 1_444 . ?
O1 Cd1 O1W 172.87(6) . . ?
O6 Cd1 O1W 87.44(7) 2_778 . ?
O7 Cd1 O5 145.01(7) 1_444 1_544 ?
O1 Cd1 O5 84.35(7) . 1_544 ?
O6 Cd1 O5 89.39(7) 2_778 1_544 ?
O1W Cd1 O5 88.89(6) . 1_544 ?
O7 Cd1 O4 90.20(7) 1_444 1_544 ?
O1 Cd1 O4 90.35(7) . 1_544 ?
O6 Cd1 O4 143.21(7) 2_778 1_544 ?
O1W Cd1 O4 83.89(6) . 1_544 ?
O5 Cd1 O4 54.84(6) 1_544 1_544 ?
O7 Cd1 C21 117.65(8) 1_444 1_544 ?
O1 Cd1 C21 86.13(7) . 1_544 ?
O6 Cd1 C21 116.52(8) 2_778 1_544 ?
O1W Cd1 C21 86.82(7) . 1_544 ?
O5 Cd1 C21 27.36(7) 1_544 1_544 ?
O4 Cd1 C21 27.50(7) 1_544 1_544 ?
O2 C1 O1 126.4(3) . . ?
O2 C1 C2 120.3(3) . . ?
O1 C1 C2 113.3(2) . . ?
C3 C2 C7 119.7(3) . . ?
C3 C2 C1 117.2(3) . . ?
C7 C2 C1 123.0(2) . . ?
C4 C3 C2 121.7(3) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C7 121.9(3) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C2 117.7(3) . . ?
C6 C7 C8 117.6(3) . . ?
C2 C7 C8 124.6(3) . . ?
C13 C8 C9 117.8(3) . . ?
C13 C8 C7 118.5(3) . . ?
C9 C8 C7 123.7(3) . . ?
C10 C9 C8 120.5(3) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 118.5(2) . . ?
C12 C11 C14 119.8(3) . . ?
C10 C11 C14 121.7(3) . . ?
C13 C12 C11 120.6(3) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C8 121.9(3) . . ?
C12 C13 H13 119.0 . . ?
C8 C13 H13 119.0 . . ?
O3 C14 C11 107.7(2) . . ?
O3 C14 H14A 110.2 . . ?
C11 C14 H14A 110.2 . . ?
O3 C14 H14B 110.2 . . ?
C11 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
O3 C15 C16 115.5(2) . . ?
O3 C15 C20 124.7(2) . . ?
C16 C15 C20 119.8(2) . . ?
C15 C16 C17 120.9(2) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C18 119.8(2) . . ?
C16 C17 C22 119.8(2) . . ?
C18 C17 C22 120.3(2) . . ?
C19 C18 C17 119.1(2) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C18 C19 C20 121.2(2) . . ?
C18 C19 C21 120.2(2) . . ?
C20 C19 C21 118.5(2) . . ?
C15 C20 C19 119.1(2) . . ?
C15 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
O5 C21 O4 122.5(2) . . ?
O5 C21 C19 119.1(2) . . ?
O4 C21 C19 118.4(2) . . ?
O5 C21 Cd1 61.19(12) . 1_566 ?
O4 C21 Cd1 61.39(13) . 1_566 ?
C19 C21 Cd1 175.0(2) . 1_566 ?
O6 C22 O7 123.3(3) . . ?
O6 C22 C17 119.4(2) . . ?
O7 C22 C17 117.2(2) . . ?
C24 C23 C27 117.4(2) . . ?
C24 C23 C23 122.3(3) . 2_779 ?
C27 C23 C23 120.3(3) . 2_779 ?
C25 C24 C23 120.7(3) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
N1 C25 C24 120.8(3) . . ?
N1 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
N1 C26 C27 121.3(2) . . ?
N1 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C26 C27 C23 119.7(3) . . ?
C26 C27 H27 120.1 . . ?
C23 C27 H27 120.1 . . ?
C29 C28 N1 112.4(2) . . ?
C29 C28 H28A 109.1 . . ?
N1 C28 H28A 109.1 . . ?
C29 C28 H28B 109.1 . . ?
N1 C28 H28B 109.1 . . ?
H28A C28 H28B 107.9 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 N1 C25 120.2(2) . . ?
C26 N1 C28 120.1(2) . . ?
C25 N1 C28 119.7(2) . . ?
C1 O1 Cd1 129.40(17) . . ?
C15 O3 C14 118.11(19) . . ?
C21 O4 Cd1 91.11(15) . 1_566 ?
C21 O5 Cd1 91.44(15) . 1_566 ?
C22 O6 Cd1 171.7(2) . 2_778 ?
C22 O7 Cd1 111.68(17) . 1_666 ?
Cd1 O1W H1A 115.6 . . ?
Cd1 O1W H1B 106.8 . . ?
H1A O1W H1B 115.6 . . ?

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
O2 C1 C2 C3 119.6(3) . . . . ?
O1 C1 C2 C3 -59.3(3) . . . . ?
O2 C1 C2 C7 -63.6(4) . . . . ?
O1 C1 C2 C7 117.5(3) . . . . ?
C7 C2 C3 C4 -1.4(4) . . . . ?
C1 C2 C3 C4 175.4(3) . . . . ?
C2 C3 C4 C5 -1.2(5) . . . . ?
C3 C4 C5 C6 1.9(5) . . . . ?
C4 C5 C6 C7 0.2(5) . . . . ?
C5 C6 C7 C2 -2.8(5) . . . . ?
C5 C6 C7 C8 178.1(3) . . . . ?
C3 C2 C7 C6 3.4(4) . . . . ?
C1 C2 C7 C6 -173.3(3) . . . . ?
C3 C2 C7 C8 -177.6(3) . . . . ?
C1 C2 C7 C8 5.8(4) . . . . ?
C6 C7 C8 C13 -43.3(4) . . . . ?
C2 C7 C8 C13 137.6(3) . . . . ?
C6 C7 C8 C9 135.7(3) . . . . ?
C2 C7 C8 C9 -43.4(4) . . . . ?
C13 C8 C9 C10 1.2(4) . . . . ?
C7 C8 C9 C10 -177.8(2) . . . . ?
C8 C9 C10 C11 -0.8(4) . . . . ?
C9 C10 C11 C12 0.0(4) . . . . ?
C9 C10 C11 C14 179.5(2) . . . . ?
C10 C11 C12 C13 0.4(4) . . . . ?
C14 C11 C12 C13 -179.2(2) . . . . ?
C11 C12 C13 C8 0.1(4) . . . . ?
C9 C8 C13 C12 -0.9(4) . . . . ?
C7 C8 C13 C12 178.2(3) . . . . ?
C12 C11 C14 O3 85.2(3) . . . . ?
C10 C11 C14 O3 -94.3(3) . . . . ?
O3 C15 C16 C17 -179.5(2) . . . . ?
C20 C15 C16 C17 -0.2(4) . . . . ?
C15 C16 C17 C18 0.4(4) . . . . ?
C15 C16 C17 C22 -179.6(3) . . . . ?
C16 C17 C18 C19 1.0(4) . . . . ?
C22 C17 C18 C19 -179.0(2) . . . . ?
C17 C18 C19 C20 -2.6(4) . . . . ?
C17 C18 C19 C21 174.4(2) . . . . ?
O3 C15 C20 C19 177.9(3) . . . . ?
C16 C15 C20 C19 -1.4(4) . . . . ?
C18 C19 C20 C15 2.8(4) . . . . ?
C21 C19 C20 C15 -174.2(3) . . . . ?
C18 C19 C21 O5 -1.2(4) . . . . ?
C20 C19 C21 O5 175.8(3) . . . . ?
C18 C19 C21 O4 -179.2(3) . . . . ?
C20 C19 C21 O4 -2.1(4) . . . . ?
C16 C17 C22 O6 167.6(3) . . . . ?
C18 C17 C22 O6 -12.4(4) . . . . ?
C16 C17 C22 O7 -11.8(4) . . . . ?
C18 C17 C22 O7 168.2(3) . . . . ?
C27 C23 C24 C25 0.4(5) . . . . ?
C23 C23 C24 C25 -177.9(3) 2_779 . . . ?
C23 C24 C25 N1 0.0(5) . . . . ?
N1 C26 C27 C23 1.3(5) . . . . ?
C24 C23 C27 C26 -1.0(5) . . . . ?
C23 C23 C27 C26 177.3(3) 2_779 . . . ?
C27 C26 N1 C25 -0.9(5) . . . . ?
C27 C26 N1 C28 -177.1(3) . . . . ?
C24 C25 N1 C26 0.2(5) . . . . ?
C24 C25 N1 C28 176.4(3) . . . . ?
C29 C28 N1 C26 -130.3(3) . . . . ?
C29 C28 N1 C25 53.5(4) . . . . ?
O2 C1 O1 Cd1 12.1(4) . . . . ?
C2 C1 O1 Cd1 -169.10(17) . . . . ?
O7 Cd1 O1 C1 -67.0(2) 1_444 . . . ?
O6 Cd1 O1 C1 59.2(2) 2_778 . . . ?
O5 Cd1 O1 C1 148.1(2) 1_544 . . . ?
O4 Cd1 O1 C1 -157.2(2) 1_544 . . . ?
C21 Cd1 O1 C1 175.6(2) 1_544 . . . ?
C16 C15 O3 C14 -173.2(3) . . . . ?
C20 C15 O3 C14 7.5(4) . . . . ?
C11 C14 O3 C15 -172.6(2) . . . . ?
O5 C21 O4 Cd1 -3.5(3) . . . 1_566 ?
C19 C21 O4 Cd1 174.3(2) . . . 1_566 ?
O4 C21 O5 Cd1 3.5(3) . . . 1_566 ?
C19 C21 O5 Cd1 -174.3(2) . . . 1_566 ?
O6 C22 O7 Cd1 -3.2(4) . . . 1_666 ?
C17 C22 O7 Cd1 176.13(19) . . . 1_666 ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         0.979
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.082
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound-2
_database_code_depnum_ccdc_archive 'CCDC 1938084'
loop_
_audit_author_name
_audit_author_address
'Wei-Qiu Kan'
;huaiyin normal university
China
;
_audit_update_record             
;
2019-07-03 deposited with the CCDC.	2019-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H20 Mn N O7,(H2O)'
_chemical_formula_sum            'C28 H22 Mn N O8'
_chemical_formula_weight         555.41

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'
Mn Mn 0.3368 0.7283 '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                   9.6912(5)
_cell_length_b                   10.6438(5)
_cell_length_c                   12.0650(5)
_cell_angle_alpha                72.106(2)
_cell_angle_beta                 83.744(2)
_cell_angle_gamma                81.562(2)
_cell_volume                     1168.80(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5402
_cell_measurement_theta_min      3.0661
_cell_measurement_theta_max      25.3405

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             572
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_process_details   
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10769
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         25.38
_reflns_number_total             4226
_reflns_number_gt                3406
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_cell_refinement       
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_reduction        
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0362P)²+1.6027P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4226
_refine_ls_number_parameters     349
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1006
_refine_ls_wR_factor_gt          0.0921
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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
Mn1 Mn 0.61952(4) 0.44264(4) 0.09144(3) 0.01363(13) Uani 1 1 d . . .
C1 C 0.4537(3) 0.6715(3) 0.1202(2) 0.0171(6) Uani 1 1 d . . .
C2 C 0.3781(3) 0.7771(3) 0.1699(2) 0.0157(6) Uani 1 1 d . . .
C3 C 0.3790(3) 0.7542(3) 0.2903(2) 0.0181(6) Uani 1 1 d . . .
H3 H 0.4389 0.6838 0.3332 0.022 Uiso 1 1 calc R . .
C4 C 0.2927(3) 0.8341(3) 0.3468(2) 0.0207(6) Uani 1 1 d . . .
H4 H 0.2925 0.8164 0.4273 0.025 Uiso 1 1 calc R . .
C5 C 0.2063(3) 0.9410(3) 0.2818(2) 0.0210(6) Uani 1 1 d . . .
H5 H 0.1457 0.9942 0.3187 0.025 Uiso 1 1 calc R . .
C6 C 0.2108(3) 0.9682(3) 0.1615(2) 0.0195(6) Uani 1 1 d . . .
H6 H 0.1555 1.0425 0.1185 0.023 Uiso 1 1 calc R . .
C7 C 0.2953(3) 0.8881(3) 0.1030(2) 0.0161(6) Uani 1 1 d . . .
C8 C 0.2986(3) 0.9259(3) -0.0271(2) 0.0162(6) Uani 1 1 d . . .
C9 C 0.1760(3) 0.9654(3) -0.0844(2) 0.0245(7) Uani 1 1 d . . .
H9 H 0.0907 0.9613 -0.0406 0.029 Uiso 1 1 calc R . .
C10 C 0.1771(3) 1.0111(3) -0.2053(2) 0.0263(7) Uani 1 1 d . . .
H10 H 0.0931 1.0377 -0.2412 0.032 Uiso 1 1 calc R . .
C11 C 0.3019(3) 1.0173(3) -0.2727(2) 0.0176(6) Uani 1 1 d . . .
C12 C 0.4255(3) 0.9734(3) -0.2166(2) 0.0191(6) Uani 1 1 d . . .
H12 H 0.5104 0.9737 -0.2608 0.023 Uiso 1 1 calc R . .
C13 C 0.4244(3) 0.9294(3) -0.0960(2) 0.0178(6) Uani 1 1 d . . .
H13 H 0.5086 0.9018 -0.0603 0.021 Uiso 1 1 calc R . .
C14 C 0.3079(3) 1.0718(3) -0.4040(2) 0.0230(7) Uani 1 1 d . . .
H14A H 0.3601 1.1480 -0.4297 0.028 Uiso 1 1 calc R . .
H14B H 0.3543 1.0046 -0.4389 0.028 Uiso 1 1 calc R . .
C15 C 0.1478(3) 1.1779(3) -0.5535(2) 0.0179(6) Uani 1 1 d . . .
C16 C 0.0088(3) 1.2010(3) -0.5803(2) 0.0186(6) Uani 1 1 d . . .
H16 H -0.0604 1.1702 -0.5225 0.022 Uiso 1 1 calc R . .
C17 C -0.0273(3) 1.2703(3) -0.6938(2) 0.0155(6) Uani 1 1 d . . .
C18 C 0.0780(3) 1.3151(3) -0.7790(2) 0.0148(6) Uani 1 1 d . . .
H18 H 0.0551 1.3593 -0.8553 0.018 Uiso 1 1 calc R . .
C19 C 0.2167(3) 1.2950(3) -0.7518(2) 0.0153(6) Uani 1 1 d . . .
C20 C 0.2529(3) 1.2253(3) -0.6381(2) 0.0160(6) Uani 1 1 d . . .
H20 H 0.3457 1.2108 -0.6193 0.019 Uiso 1 1 calc R . .
C21 C -0.1784(3) 1.3043(3) -0.7226(2) 0.0186(6) Uani 1 1 d . . .
C22 C 0.3253(3) 1.3572(3) -0.8428(2) 0.0168(6) Uani 1 1 d . . .
C23 C 0.0817(4) 1.6096(3) -0.7618(3) 0.0305(7) Uani 1 1 d . . .
H23 H 0.1582 1.6255 -0.8156 0.037 Uiso 1 1 calc R . .
C24 C 0.1023(3) 1.5566(3) -0.6446(3) 0.0273(7) Uani 1 1 d . . .
H24 H 0.1927 1.5373 -0.6200 0.033 Uiso 1 1 calc R . .
C25 C -0.0107(3) 1.5316(3) -0.5629(2) 0.0219(6) Uani 1 1 d . . .
C26 C -0.1431(3) 1.5664(3) -0.6047(3) 0.0302(8) Uani 1 1 d . . .
H26 H -0.2215 1.5544 -0.5526 0.036 Uiso 1 1 calc R . .
C27 C -0.1594(4) 1.6183(3) -0.7222(3) 0.0325(8) Uani 1 1 d . . .
H27 H -0.2487 1.6396 -0.7490 0.039 Uiso 1 1 calc R . .
C28 C -0.0685(4) 1.6865(4) -0.9253(3) 0.0420(9) Uani 1 1 d . . .
H28A H -0.1668 1.7024 -0.9366 0.063 Uiso 1 1 calc R . .
H28B H -0.0248 1.6207 -0.9614 0.063 Uiso 1 1 calc R . .
H28C H -0.0275 1.7677 -0.9598 0.063 Uiso 1 1 calc R . .
N1 N -0.0476(3) 1.6384(2) -0.7987(2) 0.0257(6) Uani 1 1 d . . .
O1 O 0.5662(2) 0.60903(19) 0.16277(17) 0.0233(5) Uani 1 1 d . . .
O2 O 0.3960(2) 0.64513(19) 0.04314(16) 0.0235(5) Uani 1 1 d . . .
O3 O 0.1689(2) 1.1101(2) -0.43857(16) 0.0288(5) Uani 1 1 d . . .
O4 O -0.2716(2) 1.2800(3) -0.64298(18) 0.0367(6) Uani 1 1 d . . .
O5 O -0.1976(2) 1.3613(2) -0.83060(16) 0.0216(5) Uani 1 1 d . . .
O6 O 0.2865(2) 1.4127(2) -0.94466(16) 0.0228(5) Uani 1 1 d . . .
O7 O 0.4454(2) 1.3537(2) -0.81041(16) 0.0222(5) Uani 1 1 d . . .
O1W O 0.4677(3) 0.4101(3) 0.4355(2) 0.0580(8) Uani 1 1 d D . .
H1A H 0.442(4) 0.412(5) 0.3702(18) 0.087 Uiso 1 1 d D . .
H1B H 0.5379(19) 0.449(4) 0.434(3) 0.087 Uiso 1 1 d D . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Mn1 O5 2.0468(19) 1_646 ?
Mn1 O7 2.119(2) 1_546 ?
Mn1 O2 2.1351(19) 2_665 ?
Mn1 O1 2.171(2) . ?
Mn1 O6 2.1728(19) 2_674 ?
Mn1 Mn1 3.2177(8) 2_665 ?
C1 O2 1.255(3) . ?
C1 O1 1.263(3) . ?
C1 C2 1.495(4) . ?
C2 C3 1.398(4) . ?
C2 C7 1.403(4) . ?
C3 C4 1.383(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.387(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.391(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.494(4) . ?
C8 C9 1.385(4) . ?
C8 C13 1.397(4) . ?
C9 C10 1.388(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.380(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.390(4) . ?
C11 C14 1.508(4) . ?
C12 C13 1.385(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O3 1.418(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 O3 1.374(3) . ?
C15 C16 1.389(4) . ?
C15 C20 1.393(4) . ?
C16 C17 1.396(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.393(4) . ?
C17 C21 1.507(4) . ?
C18 C19 1.389(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.400(4) . ?
C19 C22 1.502(4) . ?
C20 H20 0.9300 . ?
C21 O4 1.237(3) . ?
C21 O5 1.279(3) . ?
C22 O7 1.260(3) . ?
C22 O6 1.261(3) . ?
C23 N1 1.337(4) . ?
C23 C24 1.376(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.390(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.387(4) . ?
C25 C25 1.483(6) 2_584 ?
C26 C27 1.371(4) . ?
C26 H26 0.9300 . ?
C27 N1 1.342(4) . ?
C27 H27 0.9300 . ?
C28 N1 1.480(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
O2 Mn1 2.1351(19) 2_665 ?
O5 Mn1 2.0468(19) 1_464 ?
O6 Mn1 2.1728(19) 2_674 ?
O7 Mn1 2.119(2) 1_564 ?
O1W H1A 0.846(10) . ?
O1W H1B 0.841(10) . ?

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
O5 Mn1 O7 111.96(8) 1_646 1_546 ?
O5 Mn1 O2 108.35(8) 1_646 2_665 ?
O7 Mn1 O2 91.53(8) 1_546 2_665 ?
O5 Mn1 O1 99.29(8) 1_646 . ?
O7 Mn1 O1 89.79(8) 1_546 . ?
O2 Mn1 O1 149.53(8) 2_665 . ?
O5 Mn1 O6 95.57(8) 1_646 2_674 ?
O7 Mn1 O6 152.42(8) 1_546 2_674 ?
O2 Mn1 O6 80.71(8) 2_665 2_674 ?
O1 Mn1 O6 84.15(8) . 2_674 ?
O5 Mn1 Mn1 164.65(6) 1_646 2_665 ?
O7 Mn1 Mn1 78.56(5) 1_546 2_665 ?
O2 Mn1 Mn1 58.88(5) 2_665 2_665 ?
O1 Mn1 Mn1 91.68(5) . 2_665 ?
O6 Mn1 Mn1 74.77(5) 2_674 2_665 ?
O2 C1 O1 124.0(3) . . ?
O2 C1 C2 117.3(2) . . ?
O1 C1 C2 118.5(2) . . ?
C3 C2 C7 119.9(2) . . ?
C3 C2 C1 117.3(2) . . ?
C7 C2 C1 122.4(2) . . ?
C4 C3 C2 121.3(3) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 119.1(2) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C4 119.7(3) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 122.2(3) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C6 C7 C2 117.7(2) . . ?
C6 C7 C8 119.3(2) . . ?
C2 C7 C8 123.0(2) . . ?
C9 C8 C13 117.4(2) . . ?
C9 C8 C7 120.8(2) . . ?
C13 C8 C7 121.7(2) . . ?
C8 C9 C10 121.7(3) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 H9 119.1 . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 118.3(2) . . ?
C10 C11 C14 122.2(3) . . ?
C12 C11 C14 119.4(2) . . ?
C13 C12 C11 121.1(3) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C8 120.9(3) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
O3 C14 C11 108.1(2) . . ?
O3 C14 H14A 110.1 . . ?
C11 C14 H14A 110.1 . . ?
O3 C14 H14B 110.1 . . ?
C11 C14 H14B 110.1 . . ?
H14A C14 H14B 108.4 . . ?
O3 C15 C16 114.3(2) . . ?
O3 C15 C20 124.8(3) . . ?
C16 C15 C20 120.9(2) . . ?
C15 C16 C17 120.2(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C18 C17 C16 119.0(3) . . ?
C18 C17 C21 120.1(2) . . ?
C16 C17 C21 120.8(2) . . ?
C19 C18 C17 121.0(2) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 120.0(3) . . ?
C18 C19 C22 119.4(2) . . ?
C20 C19 C22 120.4(3) . . ?
C15 C20 C19 118.9(3) . . ?
C15 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
O4 C21 O5 125.7(3) . . ?
O4 C21 C17 119.5(2) . . ?
O5 C21 C17 114.8(2) . . ?
O7 C22 O6 125.5(3) . . ?
O7 C22 C19 117.6(2) . . ?
O6 C22 C19 116.8(3) . . ?
N1 C23 C24 120.5(3) . . ?
N1 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C25 120.6(3) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 117.0(3) . . ?
C26 C25 C25 122.0(4) . 2_584 ?
C24 C25 C25 121.0(4) . 2_584 ?
C27 C26 C25 120.7(3) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
N1 C27 C26 120.6(3) . . ?
N1 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
N1 C28 H28A 109.5 . . ?
N1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 N1 C27 120.6(3) . . ?
C23 N1 C28 120.1(3) . . ?
C27 N1 C28 119.2(3) . . ?
C1 O1 Mn1 106.71(17) . . ?
C1 O2 Mn1 156.62(19) . 2_665 ?
C15 O3 C14 118.8(2) . . ?
C21 O5 Mn1 129.03(18) . 1_464 ?
C22 O6 Mn1 130.66(19) . 2_674 ?
C22 O7 Mn1 128.68(17) . 1_564 ?
H1A O1W H1B 116.7(19) . . ?

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
O2 C1 C2 C3 138.9(3) . . . . ?
O1 C1 C2 C3 -36.8(4) . . . . ?
O2 C1 C2 C7 -33.8(4) . . . . ?
O1 C1 C2 C7 150.5(3) . . . . ?
C7 C2 C3 C4 4.3(4) . . . . ?
C1 C2 C3 C4 -168.6(3) . . . . ?
C2 C3 C4 C5 -1.7(4) . . . . ?
C3 C4 C5 C6 -1.9(5) . . . . ?
C4 C5 C6 C7 2.9(5) . . . . ?
C5 C6 C7 C2 -0.3(4) . . . . ?
C5 C6 C7 C8 -177.9(3) . . . . ?
C3 C2 C7 C6 -3.2(4) . . . . ?
C1 C2 C7 C6 169.3(3) . . . . ?
C3 C2 C7 C8 174.3(3) . . . . ?
C1 C2 C7 C8 -13.2(4) . . . . ?
C6 C7 C8 C9 -45.7(4) . . . . ?
C2 C7 C8 C9 136.8(3) . . . . ?
C6 C7 C8 C13 131.0(3) . . . . ?
C2 C7 C8 C13 -46.5(4) . . . . ?
C13 C8 C9 C10 -2.1(5) . . . . ?
C7 C8 C9 C10 174.8(3) . . . . ?
C8 C9 C10 C11 0.6(5) . . . . ?
C9 C10 C11 C12 1.7(5) . . . . ?
C9 C10 C11 C14 -177.3(3) . . . . ?
C10 C11 C12 C13 -2.5(4) . . . . ?
C14 C11 C12 C13 176.5(3) . . . . ?
C11 C12 C13 C8 1.0(4) . . . . ?
C9 C8 C13 C12 1.3(4) . . . . ?
C7 C8 C13 C12 -175.5(3) . . . . ?
C10 C11 C14 O3 -0.6(4) . . . . ?
C12 C11 C14 O3 -179.5(3) . . . . ?
O3 C15 C16 C17 179.2(3) . . . . ?
C20 C15 C16 C17 1.2(4) . . . . ?
C15 C16 C17 C18 0.2(4) . . . . ?
C15 C16 C17 C21 -175.8(3) . . . . ?
C16 C17 C18 C19 -1.8(4) . . . . ?
C21 C17 C18 C19 174.3(3) . . . . ?
C17 C18 C19 C20 1.9(4) . . . . ?
C17 C18 C19 C22 -173.5(2) . . . . ?
O3 C15 C20 C19 -178.9(3) . . . . ?
C16 C15 C20 C19 -1.1(4) . . . . ?
C18 C19 C20 C15 -0.5(4) . . . . ?
C22 C19 C20 C15 174.9(2) . . . . ?
C18 C17 C21 O4 -170.1(3) . . . . ?
C16 C17 C21 O4 5.9(4) . . . . ?
C18 C17 C21 O5 7.7(4) . . . . ?
C16 C17 C21 O5 -176.3(3) . . . . ?
C18 C19 C22 O7 169.6(3) . . . . ?
C20 C19 C22 O7 -5.8(4) . . . . ?
C18 C19 C22 O6 -8.1(4) . . . . ?
C20 C19 C22 O6 176.6(2) . . . . ?
N1 C23 C24 C25 0.2(5) . . . . ?
C23 C24 C25 C26 -2.0(5) . . . . ?
C23 C24 C25 C25 176.9(3) . . . 2_584 ?
C24 C25 C26 C27 2.4(5) . . . . ?
C25 C25 C26 C27 -176.5(3) 2_584 . . . ?
C25 C26 C27 N1 -1.1(5) . . . . ?
C24 C23 N1 C27 1.1(5) . . . . ?
C24 C23 N1 C28 -175.7(3) . . . . ?
C26 C27 N1 C23 -0.7(5) . . . . ?
C26 C27 N1 C28 176.2(3) . . . . ?
O2 C1 O1 Mn1 -6.1(3) . . . . ?
C2 C1 O1 Mn1 169.25(19) . . . . ?
O5 Mn1 O1 C1 179.06(17) 1_646 . . . ?
O7 Mn1 O1 C1 -68.70(18) 1_546 . . . ?
O2 Mn1 O1 C1 24.0(3) 2_665 . . . ?
O6 Mn1 O1 C1 84.35(18) 2_674 . . . ?
Mn1 Mn1 O1 C1 9.85(17) 2_665 . . . ?
O1 C1 O2 Mn1 -15.1(7) . . . 2_665 ?
C2 C1 O2 Mn1 169.5(3) . . . 2_665 ?
C16 C15 O3 C14 174.9(3) . . . . ?
C20 C15 O3 C14 -7.2(4) . . . . ?
C11 C14 O3 C15 172.1(2) . . . . ?
O4 C21 O5 Mn1 4.7(5) . . . 1_464 ?
C17 C21 O5 Mn1 -172.99(17) . . . 1_464 ?
O7 C22 O6 Mn1 -15.8(4) . . . 2_674 ?
C19 C22 O6 Mn1 161.65(18) . . . 2_674 ?
O6 C22 O7 Mn1 2.7(4) . . . 1_564 ?
C19 C22 O7 Mn1 -174.73(17) . . . 1_564 ?

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
O1W H1A O7 0.846(10) 2.44(2) 3.238(3) 158(5) 1_546
O1W H1B O1W 0.841(10) 2.478(7) 2.977(6) 118.9(6) 2_666

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.078
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound-6
_database_code_depnum_ccdc_archive 'CCDC 1938088'
loop_
_audit_author_name
_audit_author_address
'Wei-Qiu Kan'
;huaiyin normal university
China
;
_audit_update_record             
;
2019-07-03 deposited with the CCDC.	2019-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H22 Mn N O7,(H2 O)'
_chemical_formula_sum            'C29 H24 Mn N O8'
_chemical_formula_weight         569.43

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'
Mn Mn 0.3368 0.7283 '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                   9.6652(8)
_cell_length_b                   11.6743(12)
_cell_length_c                   11.8784(10)
_cell_angle_alpha                71.653(5)
_cell_angle_beta                 80.651(5)
_cell_angle_gamma                78.363(6)
_cell_volume                     1238.94(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4806
_cell_measurement_theta_min      2.1895
_cell_measurement_theta_max      26.3953

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             588
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8525
_exptl_absorpt_correction_T_max  0.8814
_exptl_absorpt_process_details   
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19964
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         25.35
_reflns_number_total             4512
_reflns_number_gt                3371
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_cell_refinement       
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_reduction        
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0511P)²+0.2541P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4512
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1064
_refine_ls_wR_factor_gt          0.0947
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_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
Mn1 Mn 0.12060(4) 0.43800(4) 0.09077(4) 0.01670(14) Uani 1 1 d . . .
C1 C -0.1739(3) 0.3689(3) 0.1636(2) 0.0177(6) Uani 1 1 d . . .
C2 C -0.6772(3) 0.3058(3) 0.2744(2) 0.0208(6) Uani 1 1 d . . .
C3 C -0.5265(3) 0.2719(3) 0.3055(2) 0.0175(6) Uani 1 1 d . . .
C4 C -0.4918(3) 0.1957(3) 0.4170(2) 0.0237(7) Uani 1 1 d . . .
H4 H -0.5618 0.1595 0.4723 0.028 Uiso 1 1 calc R . .
C5 C -0.3533(3) 0.1733(3) 0.4461(2) 0.0228(7) Uani 1 1 d . . .
C6 C -0.2471(3) 0.2253(3) 0.3644(2) 0.0206(6) Uani 1 1 d . . .
H6 H -0.1543 0.2096 0.3836 0.025 Uiso 1 1 calc R . .
C7 C -0.2822(3) 0.3021(3) 0.2523(2) 0.0174(6) Uani 1 1 d . . .
C8 C -0.4199(3) 0.3238(2) 0.2240(2) 0.0164(6) Uani 1 1 d . . .
H8 H -0.4416 0.3742 0.1490 0.020 Uiso 1 1 calc R . .
C9 C -0.1946(3) 0.0624(3) 0.5948(2) 0.0291(8) Uani 1 1 d . . .
H9A H -0.1471 0.1332 0.5732 0.035 Uiso 1 1 calc R . .
H9B H -0.1403 0.0050 0.5539 0.035 Uiso 1 1 calc R . .
C10 C -0.2019(3) 0.0034(3) 0.7279(2) 0.0213(6) Uani 1 1 d . . .
C11 C -0.3259(3) -0.0240(3) 0.7980(3) 0.0247(7) Uani 1 1 d . . .
H11 H -0.4093 -0.0095 0.7626 0.030 Uiso 1 1 calc R . .
C12 C -0.3277(3) -0.0731(3) 0.9210(2) 0.0221(7) Uani 1 1 d . . .
H12 H -0.4127 -0.0908 0.9668 0.027 Uiso 1 1 calc R . .
C13 C -0.2054(3) -0.0962(3) 0.9767(2) 0.0185(6) Uani 1 1 d . . .
C14 C -0.0797(3) -0.0734(3) 0.9049(2) 0.0259(7) Uani 1 1 d . . .
H14 H 0.0047 -0.0915 0.9396 0.031 Uiso 1 1 calc R . .
C15 C -0.0778(3) -0.0241(3) 0.7826(3) 0.0272(7) Uani 1 1 d . . .
H15 H 0.0077 -0.0092 0.7363 0.033 Uiso 1 1 calc R . .
C16 C -0.2075(3) -0.1339(3) 1.1093(2) 0.0179(6) Uani 1 1 d . . .
C17 C -0.2894(3) -0.0580(3) 1.1723(2) 0.0247(7) Uani 1 1 d . . .
H17 H -0.3496 0.0102 1.1318 0.030 Uiso 1 1 calc R . .
C18 C -0.2851(3) -0.0797(3) 1.2932(3) 0.0278(7) Uani 1 1 d . . .
H18 H -0.3431 -0.0277 1.3330 0.033 Uiso 1 1 calc R . .
C19 C -0.1941(3) -0.1792(3) 1.3550(3) 0.0265(7) Uani 1 1 d . . .
H19 H -0.1873 -0.1927 1.4355 0.032 Uiso 1 1 calc R . .
C20 C -0.1134(3) -0.2585(3) 1.2945(2) 0.0219(7) Uani 1 1 d . . .
H20 H -0.0528 -0.3259 1.3355 0.026 Uiso 1 1 calc R . .
C21 C -0.1210(3) -0.2395(3) 1.1734(2) 0.0185(6) Uani 1 1 d . . .
C22 C -0.0514(3) -0.3388(3) 1.1203(2) 0.0206(6) Uani 1 1 d . . .
C23 C -0.3081(4) 0.2277(3) 0.9540(3) 0.0356(8) Uani 1 1 d . . .
H23A H -0.2927 0.2027 1.0367 0.053 Uiso 1 1 calc R . .
H23B H -0.2201 0.2418 0.9054 0.053 Uiso 1 1 calc R . .
H23C H -0.3439 0.1647 0.9368 0.053 Uiso 1 1 calc R . .
C24 C -0.4141(3) 0.3434(3) 0.9275(2) 0.0273(7) Uani 1 1 d . . .
H24A H -0.5027 0.3296 0.9774 0.033 Uiso 1 1 calc R . .
H24B H -0.3787 0.4067 0.9461 0.033 Uiso 1 1 calc R . .
C25 C -0.5702(3) 0.3936(3) 0.7695(3) 0.0312(8) Uani 1 1 d . . .
H25 H -0.6435 0.3694 0.8282 0.037 Uiso 1 1 calc R . .
C26 C -0.5956(3) 0.4382(3) 0.6521(3) 0.0328(8) Uani 1 1 d . . .
H26 H -0.6864 0.4446 0.6318 0.039 Uiso 1 1 calc R . .
C27 C -0.4874(3) 0.4736(3) 0.5634(2) 0.0213(6) Uani 1 1 d . . .
C28 C -0.3532(3) 0.4604(3) 0.5988(3) 0.0318(8) Uani 1 1 d . . .
H28 H -0.2771 0.4812 0.5418 0.038 Uiso 1 1 calc R . .
C29 C -0.3327(3) 0.4171(3) 0.7165(3) 0.0296(7) Uani 1 1 d . . .
H29 H -0.2430 0.4098 0.7392 0.036 Uiso 1 1 calc R . .
N1 N -0.4403(2) 0.3848(2) 0.7999(2) 0.0219(5) Uani 1 1 d . . .
O1 O -0.0530(2) 0.35918(19) 0.19626(17) 0.0275(5) Uani 1 1 d . . .
O2 O -0.2122(2) 0.43193(18) 0.06285(16) 0.0236(5) Uani 1 1 d . . .
O3 O -0.69277(19) 0.36378(18) 0.16532(16) 0.0228(5) Uani 1 1 d . . .
O4 O -0.7760(2) 0.2789(2) 0.35342(18) 0.0453(7) Uani 1 1 d . . .
O5 O -0.3342(2) 0.0986(2) 0.55951(17) 0.0363(6) Uani 1 1 d . . .
O6 O 0.0572(2) -0.40923(18) 1.16316(17) 0.0260(5) Uani 1 1 d . . .
O7 O -0.1105(2) -0.35191(19) 1.03919(17) 0.0270(5) Uani 1 1 d . . .
O1W O -1.0419(3) 0.4180(3) 0.4341(2) 0.0648(8) Uani 1 1 d . . .
H1A H -1.0500 0.4458 0.3576 0.097 Uiso 1 1 d R . .
H1B H -0.9561 0.3851 0.4235 0.097 Uiso 1 1 d R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Mn1 O3 2.0479(17) 1_655 ?
Mn1 O1 2.108(2) . ?
Mn1 O7 2.114(2) 2_556 ?
Mn1 O6 2.156(2) 1_564 ?
Mn1 O2 2.1664(19) 2_565 ?
Mn1 Mn1 3.2383(8) 2_565 ?
C1 O2 1.261(3) . ?
C1 O1 1.264(3) . ?
C1 C7 1.506(4) . ?
C2 O4 1.239(3) . ?
C2 O3 1.276(3) . ?
C2 C3 1.506(4) . ?
C3 C8 1.387(4) . ?
C3 C4 1.392(4) . ?
C4 C5 1.390(4) . ?
C4 H4 0.9300 . ?
C5 O5 1.373(3) . ?
C5 C6 1.386(4) . ?
C6 C7 1.401(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.380(4) . ?
C8 H8 0.9300 . ?
C9 O5 1.420(3) . ?
C9 C10 1.509(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.376(4) . ?
C10 C15 1.389(4) . ?
C11 C12 1.390(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.387(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.388(4) . ?
C13 C16 1.494(4) . ?
C14 C15 1.382(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.383(4) . ?
C16 C21 1.413(4) . ?
C17 C18 1.384(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.386(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.388(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.396(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.484(4) . ?
C22 O7 1.259(3) . ?
C22 O6 1.265(3) . ?
C23 C24 1.500(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 N1 1.486(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 N1 1.338(4) . ?
C25 C26 1.371(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.385(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.392(4) . ?
C27 C27 1.478(5) 2_466 ?
C28 C29 1.361(4) . ?
C28 H28 0.9300 . ?
C29 N1 1.339(4) . ?
C29 H29 0.9300 . ?
O2 Mn1 2.1664(19) 2_565 ?
O3 Mn1 2.0479(17) 1_455 ?
O6 Mn1 2.156(2) 1_546 ?
O7 Mn1 2.114(2) 2_556 ?
O1W H1A 0.8739 . ?
O1W H1B 0.8483 . ?

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
O3 Mn1 O1 112.22(7) 1_655 . ?
O3 Mn1 O7 108.13(8) 1_655 2_556 ?
O1 Mn1 O7 90.46(8) . 2_556 ?
O3 Mn1 O6 99.20(8) 1_655 1_564 ?
O1 Mn1 O6 89.12(8) . 1_564 ?
O7 Mn1 O6 150.57(7) 2_556 1_564 ?
O3 Mn1 O2 95.46(7) 1_655 2_565 ?
O1 Mn1 O2 152.27(7) . 2_565 ?
O7 Mn1 O2 81.96(8) 2_556 2_565 ?
O6 Mn1 O2 84.85(8) 1_564 2_565 ?
O3 Mn1 Mn1 165.15(6) 1_655 2_565 ?
O1 Mn1 Mn1 80.49(5) . 2_565 ?
O7 Mn1 Mn1 62.66(5) 2_556 2_565 ?
O6 Mn1 Mn1 88.29(5) 1_564 2_565 ?
O2 Mn1 Mn1 72.31(5) 2_565 2_565 ?
O2 C1 O1 125.1(3) . . ?
O2 C1 C7 117.2(2) . . ?
O1 C1 C7 117.7(2) . . ?
O4 C2 O3 124.7(2) . . ?
O4 C2 C3 119.7(2) . . ?
O3 C2 C3 115.6(2) . . ?
C8 C3 C4 118.7(2) . . ?
C8 C3 C2 119.3(2) . . ?
C4 C3 C2 121.9(2) . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
O5 C5 C6 124.8(2) . . ?
O5 C5 C4 114.6(2) . . ?
C6 C5 C4 120.6(2) . . ?
C5 C6 C7 118.8(2) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
C8 C7 C6 120.2(3) . . ?
C8 C7 C1 118.5(2) . . ?
C6 C7 C1 121.1(2) . . ?
C7 C8 C3 121.1(2) . . ?
C7 C8 H8 119.4 . . ?
C3 C8 H8 119.4 . . ?
O5 C9 C10 109.5(2) . . ?
O5 C9 H9A 109.8 . . ?
C10 C9 H9A 109.8 . . ?
O5 C9 H9B 109.8 . . ?
C10 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
C11 C10 C15 118.3(2) . . ?
C11 C10 C9 123.2(2) . . ?
C15 C10 C9 118.5(3) . . ?
C10 C11 C12 120.7(2) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C11 121.3(3) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 117.6(2) . . ?
C12 C13 C16 122.4(2) . . ?
C14 C13 C16 119.8(2) . . ?
C15 C14 C13 121.1(2) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C10 120.9(3) . . ?
C14 C15 H15 119.6 . . ?
C10 C15 H15 119.6 . . ?
C17 C16 C21 117.9(2) . . ?
C17 C16 C13 119.0(2) . . ?
C21 C16 C13 123.0(3) . . ?
C16 C17 C18 122.3(3) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C17 C18 C19 120.0(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 118.7(3) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
C19 C20 C21 121.6(3) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C16 119.3(3) . . ?
C20 C21 C22 118.2(2) . . ?
C16 C21 C22 122.1(2) . . ?
O7 C22 O6 123.9(3) . . ?
O7 C22 C21 117.0(2) . . ?
O6 C22 C21 118.9(2) . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C24 C23 110.8(3) . . ?
N1 C24 H24A 109.5 . . ?
C23 C24 H24A 109.5 . . ?
N1 C24 H24B 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
N1 C25 C26 120.3(3) . . ?
N1 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C27 120.6(3) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C28 117.2(3) . . ?
C26 C27 C27 121.9(3) . 2_466 ?
C28 C27 C27 120.9(3) . 2_466 ?
C29 C28 C27 120.3(3) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
N1 C29 C28 120.8(3) . . ?
N1 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C25 N1 C29 120.7(2) . . ?
C25 N1 C24 120.5(2) . . ?
C29 N1 C24 118.8(2) . . ?
C1 O1 Mn1 126.22(17) . . ?
C1 O2 Mn1 135.06(17) . 2_565 ?
C2 O3 Mn1 127.50(18) . 1_455 ?
C5 O5 C9 118.9(2) . . ?
C22 O6 Mn1 112.28(18) . 1_546 ?
C22 O7 Mn1 152.2(2) . 2_556 ?
H1A O1W H1B 93.0 . . ?

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
O4 C2 C3 C8 -166.4(3) . . . . ?
O3 C2 C3 C8 12.3(4) . . . . ?
O4 C2 C3 C4 9.5(5) . . . . ?
O3 C2 C3 C4 -171.8(3) . . . . ?
C8 C3 C4 C5 0.7(5) . . . . ?
C2 C3 C4 C5 -175.3(3) . . . . ?
C3 C4 C5 O5 178.7(3) . . . . ?
C3 C4 C5 C6 -0.7(5) . . . . ?
O5 C5 C6 C7 -178.6(3) . . . . ?
C4 C5 C6 C7 0.7(5) . . . . ?
C5 C6 C7 C8 -0.8(4) . . . . ?
C5 C6 C7 C1 175.1(3) . . . . ?
O2 C1 C7 C8 -7.1(4) . . . . ?
O1 C1 C7 C8 171.8(3) . . . . ?
O2 C1 C7 C6 177.0(3) . . . . ?
O1 C1 C7 C6 -4.1(4) . . . . ?
C6 C7 C8 C3 0.7(4) . . . . ?
C1 C7 C8 C3 -175.3(3) . . . . ?
C4 C3 C8 C7 -0.7(4) . . . . ?
C2 C3 C8 C7 175.4(3) . . . . ?
O5 C9 C10 C11 8.0(4) . . . . ?
O5 C9 C10 C15 -171.7(3) . . . . ?
C15 C10 C11 C12 2.7(5) . . . . ?
C9 C10 C11 C12 -177.0(3) . . . . ?
C10 C11 C12 C13 -0.1(5) . . . . ?
C11 C12 C13 C14 -2.7(4) . . . . ?
C11 C12 C13 C16 172.1(3) . . . . ?
C12 C13 C14 C15 2.9(5) . . . . ?
C16 C13 C14 C15 -172.0(3) . . . . ?
C13 C14 C15 C10 -0.3(5) . . . . ?
C11 C10 C15 C14 -2.5(5) . . . . ?
C9 C10 C15 C14 177.2(3) . . . . ?
C12 C13 C16 C17 -58.3(4) . . . . ?
C14 C13 C16 C17 116.3(3) . . . . ?
C12 C13 C16 C21 126.6(3) . . . . ?
C14 C13 C16 C21 -58.8(4) . . . . ?
C21 C16 C17 C18 2.5(4) . . . . ?
C13 C16 C17 C18 -172.8(3) . . . . ?
C16 C17 C18 C19 1.3(5) . . . . ?
C17 C18 C19 C20 -2.9(4) . . . . ?
C18 C19 C20 C21 0.6(4) . . . . ?
C19 C20 C21 C16 3.2(4) . . . . ?
C19 C20 C21 C22 -169.5(3) . . . . ?
C17 C16 C21 C20 -4.7(4) . . . . ?
C13 C16 C21 C20 170.4(3) . . . . ?
C17 C16 C21 C22 167.8(3) . . . . ?
C13 C16 C21 C22 -17.1(4) . . . . ?
C20 C21 C22 O7 145.7(3) . . . . ?
C16 C21 C22 O7 -26.9(4) . . . . ?
C20 C21 C22 O6 -30.0(4) . . . . ?
C16 C21 C22 O6 157.4(2) . . . . ?
N1 C25 C26 C27 0.6(5) . . . . ?
C25 C26 C27 C28 0.9(5) . . . . ?
C25 C26 C27 C27 -177.6(4) . . . 2_466 ?
C26 C27 C28 C29 -1.6(5) . . . . ?
C27 C27 C28 C29 176.8(3) 2_466 . . . ?
C27 C28 C29 N1 1.0(5) . . . . ?
C26 C25 N1 C29 -1.3(5) . . . . ?
C26 C25 N1 C24 176.4(3) . . . . ?
C28 C29 N1 C25 0.5(5) . . . . ?
C28 C29 N1 C24 -177.3(3) . . . . ?
C23 C24 N1 C25 118.6(3) . . . . ?
C23 C24 N1 C29 -63.7(3) . . . . ?
O2 C1 O1 Mn1 -2.9(4) . . . . ?
C7 C1 O1 Mn1 178.29(18) . . . . ?
O3 Mn1 O1 C1 -165.6(2) 1_655 . . . ?
O7 Mn1 O1 C1 -55.7(2) 2_556 . . . ?
O6 Mn1 O1 C1 94.8(2) 1_564 . . . ?
O2 Mn1 O1 C1 17.7(3) 2_565 . . . ?
Mn1 Mn1 O1 C1 6.4(2) 2_565 . . . ?
O1 C1 O2 Mn1 -7.5(5) . . . 2_565 ?
C7 C1 O2 Mn1 171.33(19) . . . 2_565 ?
O4 C2 O3 Mn1 4.1(5) . . . 1_455 ?
C3 C2 O3 Mn1 -174.45(18) . . . 1_455 ?
C6 C5 O5 C9 -5.5(5) . . . . ?
C4 C5 O5 C9 175.1(3) . . . . ?
C10 C9 O5 C5 168.5(3) . . . . ?
O7 C22 O6 Mn1 -4.2(3) . . . 1_546 ?
C21 C22 O6 Mn1 171.18(19) . . . 1_546 ?
O6 C22 O7 Mn1 -6.7(6) . . . 2_556 ?
C21 C22 O7 Mn1 177.8(3) . . . 2_556 ?

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
O1W H1A O1 0.87 2.44 3.133(3) 136.7 1_455
O1W H1A O6 0.87 2.60 3.321(3) 141.0 1_464
O1W H1B O4 0.85 2.14 2.942(4) 158.3 .

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.078
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound-3
_database_code_depnum_ccdc_archive 'CCDC 1938087'
loop_
_audit_author_name
_audit_author_address
'Wei-Qiu Kan'
;huaiyin normal university
China
;
_audit_update_record             
;
2019-07-03 deposited with the CCDC.	2019-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H22 Cd N O7,(H2 O)'
_chemical_formula_sum            'C29 H24 Cd N O8'
_chemical_formula_weight         626.89

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'
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                   9.850(5)
_cell_length_b                   11.673(5)
_cell_length_c                   12.540(5)
_cell_angle_alpha                73.808(5)
_cell_angle_beta                 68.675(5)
_cell_angle_gamma                80.239(5)
_cell_volume                     1286.1(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3737
_cell_measurement_theta_min      2.2261
_cell_measurement_theta_max      25.0369

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             634
_exptl_absorpt_coefficient_mu    0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_process_details   
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10617
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         25.43
_reflns_number_total             4707
_reflns_number_gt                3867
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_cell_refinement       
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_reduction        
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0434P)²+0.3982P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4707
_refine_ls_number_parameters     441
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0855
_refine_ls_wR_factor_gt          0.0788
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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 0.36968(3) 0.40823(2) 0.56496(2) 0.02914(10) Uani 1 1 d . . .
C1 C 0.4044(4) 0.6248(3) 0.6733(3) 0.0311(8) Uani 1 1 d . A .
C2 C 0.3417(5) 0.6819(3) 0.7750(3) 0.0428(10) Uani 1 1 d . . .
C3 C 0.3398(5) 0.8058(3) 0.7515(3) 0.0426(10) Uani 1 1 d . A .
H3 H 0.3793 0.8471 0.6735 0.051 Uiso 1 1 calc R . .
C4 C 0.2840(7) 0.8711(4) 0.8351(5) 0.0816(18) Uani 1 1 d . . .
C9 C 0.3140(8) 0.4069(4) 0.9020(4) 0.084(2) Uani 1 1 d . . .
C10 C 0.3051(8) 0.2845(4) 0.9491(5) 0.0762(18) Uani 1 1 d . A .
C5 C 0.2951(12) 0.8069(8) 0.9489(8) 0.058(3) Uani 0.503(3) 1 d P A 1
H5 H 0.2914 0.8487 1.0031 0.070 Uiso 0.503(3) 1 calc PR A 1
C6 C 0.3113(9) 0.6816(7) 0.9770(7) 0.046(2) Uani 0.503(3) 1 d P A 1
H6 H 0.3037 0.6412 1.0540 0.056 Uiso 0.503(3) 1 calc PR A 1
C7 C 0.3387(9) 0.6157(6) 0.8931(6) 0.0318(17) Uani 0.503(3) 1 d P A 1
C8 C 0.3515(8) 0.4819(7) 0.9334(6) 0.0355(18) Uani 0.503(3) 1 d P A 1
C11 C 0.3586(8) 0.2358(6) 1.0363(7) 0.042(2) Uani 0.503(3) 1 d P A 1
C12 C 0.4380(9) 0.3096(7) 1.0573(8) 0.053(2) Uani 0.503(3) 1 d P A 1
H12 H 0.4938 0.2772 1.1061 0.064 Uiso 0.503(3) 1 calc PR A 1
C13 C 0.4348(9) 0.4296(7) 1.0066(7) 0.047(2) Uani 0.503(3) 1 d P A 1
H13 H 0.4893 0.4775 1.0211 0.057 Uiso 0.503(3) 1 calc PR A 1
C14 C 0.3627(9) 0.1028(7) 1.0953(8) 0.051(2) Uani 0.503(3) 1 d P A 1
H14A H 0.4213 0.0575 1.0377 0.061 Uiso 0.503(3) 1 calc PR A 1
H14B H 0.4067 0.0877 1.1562 0.061 Uiso 0.503(3) 1 calc PR A 1
C29 C 0.7460(11) 0.5571(8) 0.7838(8) 0.064(3) Uani 0.503(3) 1 d P A 1
H29A H 0.7250 0.4745 0.8118 0.096 Uiso 0.503(3) 1 calc PR A 1
H29B H 0.6642 0.6047 0.7654 0.096 Uiso 0.503(3) 1 calc PR A 1
H29C H 0.7635 0.5828 0.8437 0.096 Uiso 0.503(3) 1 calc PR A 1
C5' C 0.1721(12) 0.8091(8) 0.9436(8) 0.056(3) Uani 0.497(3) 1 d P A 2
H5' H 0.1063 0.8537 0.9942 0.068 Uiso 0.497(3) 1 calc PR A 2
C6' C 0.1639(10) 0.6870(8) 0.9707(7) 0.053(2) Uani 0.497(3) 1 d P A 2
H6' H 0.1089 0.6482 1.0461 0.063 Uiso 0.497(3) 1 calc PR A 2
C7' C 0.2371(9) 0.6209(6) 0.8862(6) 0.0324(17) Uani 0.497(3) 1 d P A 2
C8' C 0.2286(8) 0.4854(7) 0.9222(6) 0.0363(19) Uani 0.497(3) 1 d P A 2
C11' C 0.2054(15) 0.2379(8) 0.9974(10) 0.063(3) Uani 0.497(3) 1 d P A 2
C12' C 0.0837(12) 0.3179(9) 1.0295(8) 0.072(3) Uani 0.497(3) 1 d P A 2
H12' H -0.0060 0.2879 1.0772 0.087 Uiso 0.497(3) 1 calc PR A 2
C13' C 0.0928(9) 0.4407(8) 0.9922(8) 0.053(2) Uani 0.497(3) 1 d P A 2
H13' H 0.0101 0.4925 1.0133 0.063 Uiso 0.497(3) 1 calc PR A 2
C14' C 0.1868(18) 0.1072(9) 1.0424(10) 0.108(5) Uani 0.497(3) 1 d P A 2
H14C H 0.0875 0.0923 1.0552 0.130 Uiso 0.497(3) 1 calc PR A 2
H14D H 0.2527 0.0648 0.9845 0.130 Uiso 0.497(3) 1 calc PR A 2
C29' C 0.9383(11) 0.5187(8) 0.7822(8) 0.062(3) Uani 0.497(3) 1 d P A 2
H29D H 0.9215 0.4353 0.8116 0.092 Uiso 0.497(3) 1 calc PR A 2
H29E H 0.8844 0.5607 0.8426 0.092 Uiso 0.497(3) 1 calc PR A 2
H29F H 1.0407 0.5281 0.7594 0.092 Uiso 0.497(3) 1 calc PR A 2
C15 C 0.1859(4) -0.0504(3) 1.2071(3) 0.0356(9) Uani 1 1 d . A .
C16 C 0.0489(4) -0.0859(3) 1.2319(3) 0.0369(9) Uani 1 1 d . . .
H16 H -0.0199 -0.0325 1.2053 0.044 Uiso 1 1 calc R . .
C17 C 0.0131(4) -0.2010(3) 1.2964(3) 0.0293(8) Uani 1 1 d . . .
C18 C 0.1160(4) -0.2786(3) 1.3369(3) 0.0273(8) Uani 1 1 d . . .
H18 H 0.0928 -0.3558 1.3802 0.033 Uiso 1 1 calc R . .
C19 C 0.2538(4) -0.2429(3) 1.3137(3) 0.0258(7) Uani 1 1 d . . .
C20 C 0.2896(4) -0.1282(3) 1.2474(3) 0.0317(8) Uani 1 1 d . . .
H20 H 0.3819 -0.1038 1.2303 0.038 Uiso 1 1 calc R . .
C21 C -0.1365(4) -0.2392(3) 1.3282(3) 0.0370(9) Uani 1 1 d . . .
C22 C 0.3571(4) -0.3284(3) 1.3686(3) 0.0310(8) Uani 1 1 d . . .
C23 C 0.9811(4) 0.9376(3) 0.5291(3) 0.0334(8) Uani 1 1 d . . .
C24 C 0.8441(4) 0.9019(3) 0.5516(4) 0.0455(10) Uani 1 1 d . . .
H24 H 0.7716 0.9581 0.5339 0.055 Uiso 1 1 calc R . .
C25 C 0.8149(5) 0.7845(4) 0.5998(4) 0.0503(11) Uani 1 1 d . . .
H25 H 0.7232 0.7616 0.6130 0.060 Uiso 1 1 calc R . .
C26 C 1.0461(5) 0.7349(4) 0.6123(4) 0.0505(11) Uani 1 1 d . . .
H26 H 1.1146 0.6776 0.6351 0.061 Uiso 1 1 calc R . .
C27 C 1.0818(4) 0.8510(3) 0.5631(4) 0.0436(10) Uani 1 1 d . . .
H27 H 1.1737 0.8716 0.5527 0.052 Uiso 1 1 calc R . .
C28 C 0.8853(6) 0.5723(4) 0.6701(4) 0.0709(15) Uani 1 1 d . . .
N1 N 0.9157(4) 0.7024(3) 0.6282(3) 0.0458(9) Uani 1 1 d . A .
O6 O 0.3316(3) 0.5521(2) 0.6640(2) 0.0426(7) Uani 1 1 d . . .
O7 O 0.5253(3) 0.6582(3) 0.6004(2) 0.0506(7) Uani 1 1 d . . .
O9 O 0.2160(3) 0.0659(2) 1.1462(3) 0.0562(9) Uani 1 1 d . . .
O10 O -0.2363(3) -0.1666(3) 1.3115(4) 0.0836(12) Uani 1 1 d . . .
O11 O -0.1532(3) -0.3491(3) 1.3779(3) 0.0549(8) Uani 1 1 d . . .
O12 O 0.4770(3) -0.2921(2) 1.3514(3) 0.0501(8) Uani 1 1 d . . .
O13 O 0.3129(3) -0.4280(2) 1.4293(3) 0.0518(8) Uani 1 1 d . . .
O1W O 0.5379(4) 0.0717(3) 0.5684(3) 0.0760(10) Uani 1 1 d D . .
H1A H 0.578(3) 0.057(4) 0.501(2) 0.114 Uiso 1 1 d D . .
H1B H 0.4459(14) 0.085(6) 0.591(4) 0.114 Uiso 1 1 d D . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 O11 2.156(3) 2_557 ?
Cd1 O12 2.210(3) 2_657 ?
Cd1 O7 2.244(3) 2_666 ?
Cd1 O6 2.261(3) . ?
Cd1 O13 2.319(3) 1_564 ?
Cd1 Cd1 3.2728(12) 2_666 ?
C1 O6 1.253(4) . ?
C1 O7 1.254(4) . ?
C1 C2 1.487(5) . ?
C2 C3 1.392(5) . ?
C2 C7 1.459(8) . ?
C2 C7' 1.471(8) . ?
C3 C4 1.366(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.448(11) . ?
C4 C5' 1.490(11) . ?
C9 C8' 1.151(9) . ?
C9 C8 1.210(9) . ?
C9 C10 1.391(7) . ?
C10 C11' 1.091(12) . ?
C10 C11 1.329(9) . ?
C5 C6 1.401(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.395(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.499(10) . ?
C8 C13 1.398(11) . ?
C11 C12 1.388(11) . ?
C11 C14 1.523(10) . ?
C12 C13 1.368(11) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O9 1.438(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C29 C28 1.571(10) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C5' C6' 1.379(12) . ?
C5' H5' 0.9300 . ?
C6' C7' 1.397(11) . ?
C6' H6' 0.9300 . ?
C7' C8' 1.527(11) . ?
C8' C13' 1.400(11) . ?
C11' C12' 1.397(15) . ?
C11' C14' 1.490(13) . ?
C12' C13' 1.386(13) . ?
C12' H12' 0.9300 . ?
C13' H13' 0.9300 . ?
C14' O9 1.373(11) . ?
C14' H14C 0.9700 . ?
C14' H14D 0.9700 . ?
C29' C28 1.604(11) . ?
C29' H29D 0.9600 . ?
C29' H29E 0.9600 . ?
C29' H29F 0.9600 . ?
C15 C16 1.379(5) . ?
C15 O9 1.381(4) . ?
C15 C20 1.388(5) . ?
C16 C17 1.390(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.382(5) . ?
C17 C21 1.492(5) . ?
C18 C19 1.393(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.392(5) . ?
C19 C22 1.512(5) . ?
C20 H20 0.9300 . ?
C21 O10 1.224(5) . ?
C21 O11 1.270(4) . ?
C22 O12 1.246(4) . ?
C22 O13 1.248(4) . ?
C23 C27 1.384(5) . ?
C23 C24 1.386(5) . ?
C23 C23 1.479(7) 2_776 ?
C24 C25 1.368(5) . ?
C24 H24 0.9300 . ?
C25 N1 1.332(5) . ?
C25 H25 0.9300 . ?
C26 N1 1.331(5) . ?
C26 C27 1.370(6) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 N1 1.506(5) . ?
O7 Cd1 2.244(3) 2_666 ?
O11 Cd1 2.156(3) 2_557 ?
O12 Cd1 2.210(3) 2_657 ?
O13 Cd1 2.319(3) 1_546 ?
O1W H1A 0.844(10) . ?
O1W H1B 0.846(10) . ?

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
O11 Cd1 O12 116.33(11) 2_557 2_657 ?
O11 Cd1 O7 100.44(11) 2_557 2_666 ?
O12 Cd1 O7 92.15(12) 2_657 2_666 ?
O11 Cd1 O6 101.78(11) 2_557 . ?
O12 Cd1 O6 95.32(11) 2_657 . ?
O7 Cd1 O6 150.36(10) 2_666 . ?
O11 Cd1 O13 91.01(10) 2_557 1_564 ?
O12 Cd1 O13 152.55(10) 2_657 1_564 ?
O7 Cd1 O13 79.82(11) 2_666 1_564 ?
O6 Cd1 O13 80.41(11) . 1_564 ?
O11 Cd1 Cd1 157.54(8) 2_557 2_666 ?
O12 Cd1 Cd1 85.63(8) 2_657 2_666 ?
O7 Cd1 Cd1 82.37(7) 2_666 2_666 ?
O6 Cd1 Cd1 69.71(7) . 2_666 ?
O13 Cd1 Cd1 67.38(7) 1_564 2_666 ?
O6 C1 O7 125.1(4) . . ?
O6 C1 C2 118.7(3) . . ?
O7 C1 C2 116.1(3) . . ?
C3 C2 C7 116.5(4) . . ?
C3 C2 C7' 117.7(4) . . ?
C7 C2 C7' 41.0(4) . . ?
C3 C2 C1 117.8(3) . . ?
C7 C2 C1 121.2(4) . . ?
C7' C2 C1 120.5(4) . . ?
C4 C3 C2 124.6(4) . . ?
C4 C3 H3 117.7 . . ?
C2 C3 H3 117.7 . . ?
C3 C4 C5 113.5(5) . . ?
C3 C4 C5' 112.8(5) . . ?
C5 C4 C5' 49.6(5) . . ?
C8' C9 C8 64.5(5) . . ?
C8' C9 C10 130.2(8) . . ?
C8 C9 C10 130.8(6) . . ?
C11' C10 C11 91.4(7) . . ?
C11' C10 C9 126.7(9) . . ?
C11 C10 C9 117.0(6) . . ?
C6 C5 C4 119.9(7) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C7 C6 C5 122.0(8) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C6 C7 C2 117.4(6) . . ?
C6 C7 C8 117.6(7) . . ?
C2 C7 C8 124.9(6) . . ?
C9 C8 C13 111.2(7) . . ?
C9 C8 C7 129.8(7) . . ?
C13 C8 C7 118.4(7) . . ?
C10 C11 C12 115.5(6) . . ?
C10 C11 C14 124.2(7) . . ?
C12 C11 C14 119.2(7) . . ?
C13 C12 C11 120.4(8) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C8 121.6(8) . . ?
C12 C13 H13 119.2 . . ?
C8 C13 H13 119.2 . . ?
O9 C14 C11 109.0(6) . . ?
O9 C14 H14A 109.9 . . ?
C11 C14 H14A 109.9 . . ?
O9 C14 H14B 109.9 . . ?
C11 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C6' C5' C4 121.5(8) . . ?
C6' C5' H5' 119.2 . . ?
C4 C5' H5' 119.2 . . ?
C5' C6' C7' 120.8(8) . . ?
C5' C6' H6' 119.6 . . ?
C7' C6' H6' 119.6 . . ?
C6' C7' C2 117.5(6) . . ?
C6' C7' C8' 118.6(7) . . ?
C2 C7' C8' 122.7(6) . . ?
C9 C8' C13' 109.3(8) . . ?
C9 C8' C7' 132.8(7) . . ?
C13' C8' C7' 117.9(8) . . ?
C10 C11' C12' 111.5(9) . . ?
C10 C11' C14' 129.6(13) . . ?
C12' C11' C14' 118.5(12) . . ?
C13' C12' C11' 121.8(9) . . ?
C13' C12' H12' 119.1 . . ?
C11' C12' H12' 119.1 . . ?
C12' C13' C8' 118.9(9) . . ?
C12' C13' H13' 120.6 . . ?
C8' C13' H13' 120.6 . . ?
O9 C14' C11' 110.0(8) . . ?
O9 C14' H14C 109.7 . . ?
C11' C14' H14C 109.7 . . ?
O9 C14' H14D 109.7 . . ?
C11' C14' H14D 109.7 . . ?
H14C C14' H14D 108.2 . . ?
C28 C29' H29D 109.5 . . ?
C28 C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C28 C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C16 C15 O9 118.7(3) . . ?
C16 C15 C20 120.7(3) . . ?
O9 C15 C20 120.5(3) . . ?
C15 C16 C17 120.4(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 119.0(3) . . ?
C18 C17 C21 119.8(3) . . ?
C16 C17 C21 121.0(3) . . ?
C17 C18 C19 120.9(3) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C20 C19 C18 119.6(3) . . ?
C20 C19 C22 121.9(3) . . ?
C18 C19 C22 118.4(3) . . ?
C15 C20 C19 119.3(3) . . ?
C15 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
O10 C21 O11 123.4(4) . . ?
O10 C21 C17 120.9(3) . . ?
O11 C21 C17 115.6(3) . . ?
O12 C22 O13 126.0(3) . . ?
O12 C22 C19 117.2(3) . . ?
O13 C22 C19 116.8(3) . . ?
C27 C23 C24 117.1(3) . . ?
C27 C23 C23 121.1(4) . 2_776 ?
C24 C23 C23 121.8(4) . 2_776 ?
C25 C24 C23 120.4(4) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
N1 C25 C24 121.2(4) . . ?
N1 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
N1 C26 C27 121.5(4) . . ?
N1 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C26 C27 C23 120.0(4) . . ?
C26 C27 H27 120.0 . . ?
C23 C27 H27 120.0 . . ?
N1 C28 C29 108.4(5) . . ?
N1 C28 C29' 106.6(5) . . ?
C29 C28 C29' 72.0(5) . . ?
C26 N1 C25 119.8(4) . . ?
C26 N1 C28 120.2(4) . . ?
C25 N1 C28 119.8(4) . . ?
C1 O6 Cd1 138.1(3) . . ?
C1 O7 Cd1 121.4(2) . 2_666 ?
C14' O9 C15 117.1(5) . . ?
C14' O9 C14 94.0(7) . . ?
C15 O9 C14 121.9(4) . . ?
C21 O11 Cd1 117.5(2) . 2_557 ?
C22 O12 Cd1 119.5(2) . 2_657 ?
C22 O13 Cd1 140.5(2) . 1_546 ?
H1A O1W H1B 117(2) . . ?

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
O6 C1 C2 C3 -129.6(4) . . . . ?
O7 C1 C2 C3 47.5(5) . . . . ?
O6 C1 C2 C7 75.4(6) . . . . ?
O7 C1 C2 C7 -107.5(5) . . . . ?
O6 C1 C2 C7' 27.3(6) . . . . ?
O7 C1 C2 C7' -155.6(5) . . . . ?
C7 C2 C3 C4 -24.9(8) . . . . ?
C7' C2 C3 C4 21.4(8) . . . . ?
C1 C2 C3 C4 179.0(5) . . . . ?
C2 C3 C4 C5 30.0(9) . . . . ?
C2 C3 C4 C5' -24.2(9) . . . . ?
C8' C9 C10 C11' 17.8(14) . . . . ?
C8 C9 C10 C11' 107.0(12) . . . . ?
C8' C9 C10 C11 -96.7(11) . . . . ?
C8 C9 C10 C11 -7.5(14) . . . . ?
C3 C4 C5 C6 -21.3(12) . . . . ?
C5' C4 C5 C6 79.4(10) . . . . ?
C4 C5 C6 C7 9.5(14) . . . . ?
C5 C6 C7 C2 -3.4(13) . . . . ?
C5 C6 C7 C8 -178.9(8) . . . . ?
C3 C2 C7 C6 9.7(9) . . . . ?
C7' C2 C7 C6 -92.9(9) . . . . ?
C1 C2 C7 C6 165.0(6) . . . . ?
C3 C2 C7 C8 -175.1(6) . . . . ?
C7' C2 C7 C8 82.3(8) . . . . ?
C1 C2 C7 C8 -19.8(10) . . . . ?
C8' C9 C8 C13 142.0(8) . . . . ?
C10 C9 C8 C13 19.7(13) . . . . ?
C8' C9 C8 C7 -47.1(9) . . . . ?
C10 C9 C8 C7 -169.3(8) . . . . ?
C6 C7 C8 C9 144.9(9) . . . . ?
C2 C7 C8 C9 -30.3(13) . . . . ?
C6 C7 C8 C13 -44.7(11) . . . . ?
C2 C7 C8 C13 140.1(8) . . . . ?
C11' C10 C11 C12 -143.0(9) . . . . ?
C9 C10 C11 C12 -9.9(11) . . . . ?
C11' C10 C11 C14 49.1(11) . . . . ?
C9 C10 C11 C14 -177.8(7) . . . . ?
C10 C11 C12 C13 12.3(13) . . . . ?
C14 C11 C12 C13 -179.2(8) . . . . ?
C11 C12 C13 C8 0.5(14) . . . . ?
C9 C8 C13 C12 -15.3(12) . . . . ?
C7 C8 C13 C12 172.6(8) . . . . ?
C10 C11 C14 O9 -59.7(11) . . . . ?
C12 C11 C14 O9 132.8(8) . . . . ?
C3 C4 C5' C6' 20.2(12) . . . . ?
C5 C4 C5' C6' -81.8(10) . . . . ?
C4 C5' C6' C7' -14.4(15) . . . . ?
C5' C6' C7' C2 10.0(13) . . . . ?
C5' C6' C7' C8' 177.9(9) . . . . ?
C3 C2 C7' C6' -12.5(9) . . . . ?
C7 C2 C7' C6' 86.9(9) . . . . ?
C1 C2 C7' C6' -169.4(6) . . . . ?
C3 C2 C7' C8' -179.8(6) . . . . ?
C7 C2 C7' C8' -80.4(8) . . . . ?
C1 C2 C7' C8' 23.3(9) . . . . ?
C8 C9 C8' C13' -133.5(8) . . . . ?
C10 C9 C8' C13' -10.5(12) . . . . ?
C8 C9 C8' C7' 47.7(9) . . . . ?
C10 C9 C8' C7' 170.8(7) . . . . ?
C6' C7' C8' C9 -138.2(10) . . . . ?
C2 C7' C8' C9 29.0(14) . . . . ?
C6' C7' C8' C13' 43.1(11) . . . . ?
C2 C7' C8' C13' -149.7(8) . . . . ?
C11 C10 C11' C12' 113.4(9) . . . . ?
C9 C10 C11' C12' -12.5(14) . . . . ?
C11 C10 C11' C14' -59.2(13) . . . . ?
C9 C10 C11' C14' 174.9(8) . . . . ?
C10 C11' C12' C13' 5.8(15) . . . . ?
C14' C11' C12' C13' 179.3(9) . . . . ?
C11' C12' C13' C8' -1.2(15) . . . . ?
C9 C8' C13' C12' 3.4(12) . . . . ?
C7' C8' C13' C12' -177.7(8) . . . . ?
C10 C11' C14' O9 80.2(16) . . . . ?
C12' C11' C14' O9 -92.0(14) . . . . ?
O9 C15 C16 C17 -177.8(3) . . . . ?
C20 C15 C16 C17 -0.9(6) . . . . ?
C15 C16 C17 C18 1.0(6) . . . . ?
C15 C16 C17 C21 177.5(4) . . . . ?
C16 C17 C18 C19 -0.1(5) . . . . ?
C21 C17 C18 C19 -176.6(3) . . . . ?
C17 C18 C19 C20 -1.0(5) . . . . ?
C17 C18 C19 C22 175.1(3) . . . . ?
C16 C15 C20 C19 -0.2(6) . . . . ?
O9 C15 C20 C19 176.7(3) . . . . ?
C18 C19 C20 C15 1.1(5) . . . . ?
C22 C19 C20 C15 -174.8(3) . . . . ?
C18 C17 C21 O10 167.1(4) . . . . ?
C16 C17 C21 O10 -9.3(6) . . . . ?
C18 C17 C21 O11 -9.7(5) . . . . ?
C16 C17 C21 O11 173.9(4) . . . . ?
C20 C19 C22 O12 -0.6(5) . . . . ?
C18 C19 C22 O12 -176.5(3) . . . . ?
C20 C19 C22 O13 177.9(3) . . . . ?
C18 C19 C22 O13 2.0(5) . . . . ?
C27 C23 C24 C25 -3.3(6) . . . . ?
C23 C23 C24 C25 176.5(4) 2_776 . . . ?
C23 C24 C25 N1 1.3(7) . . . . ?
N1 C26 C27 C23 0.2(7) . . . . ?
C24 C23 C27 C26 2.6(6) . . . . ?
C23 C23 C27 C26 -177.2(4) 2_776 . . . ?
C27 C26 N1 C25 -2.4(6) . . . . ?
C27 C26 N1 C28 173.4(4) . . . . ?
C24 C25 N1 C26 1.7(6) . . . . ?
C24 C25 N1 C28 -174.1(4) . . . . ?
C29 C28 N1 C26 125.0(6) . . . . ?
C29' C28 N1 C26 49.0(6) . . . . ?
C29 C28 N1 C25 -59.2(6) . . . . ?
C29' C28 N1 C25 -135.2(5) . . . . ?
O7 C1 O6 Cd1 19.8(6) . . . . ?
C2 C1 O6 Cd1 -163.4(3) . . . . ?
O11 Cd1 O6 C1 -178.9(3) 2_557 . . . ?
O12 Cd1 O6 C1 62.8(3) 2_657 . . . ?
O7 Cd1 O6 C1 -41.1(4) 2_666 . . . ?
O13 Cd1 O6 C1 -89.8(3) 1_564 . . . ?
Cd1 Cd1 O6 C1 -20.5(3) 2_666 . . . ?
O6 C1 O7 Cd1 1.0(5) . . . 2_666 ?
C2 C1 O7 Cd1 -175.8(2) . . . 2_666 ?
C11' C14' O9 C15 172.1(9) . . . . ?
C11' C14' O9 C14 -58.7(12) . . . . ?
C16 C15 O9 C14' -52.1(9) . . . . ?
C20 C15 O9 C14' 131.0(9) . . . . ?
C16 C15 O9 C14 -166.5(6) . . . . ?
C20 C15 O9 C14 16.6(7) . . . . ?
C11 C14 O9 C14' 55.2(9) . . . . ?
C11 C14 O9 C15 -179.1(5) . . . . ?
O10 C21 O11 Cd1 -0.1(6) . . . 2_557 ?
C17 C21 O11 Cd1 176.6(2) . . . 2_557 ?
O13 C22 O12 Cd1 -1.1(5) . . . 2_657 ?
C19 C22 O12 Cd1 177.3(2) . . . 2_657 ?
O12 C22 O13 Cd1 12.3(7) . . . 1_546 ?
C19 C22 O13 Cd1 -166.0(3) . . . 1_546 ?

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
O1W H1A O1W 0.844(10) 2.517(7) 3.043(7) 121.3(6) 2_656
O1W H1B O10 0.846(10) 2.19(2) 2.980(5) 155(4) 2_557

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.078
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound-4
_database_code_depnum_ccdc_archive 'CCDC 1938086'
loop_
_audit_author_name
_audit_author_address
'Wei-Qiu Kan'
;huaiyin normal university
China
;
_audit_update_record             
;
2019-07-03 deposited with the CCDC.	2019-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C95 H62 Cd5 N O28,5(H2 O)'
_chemical_formula_sum            'C95 H72 Cd5 N O33'
_chemical_formula_weight         2317.54

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'
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                   10.0972(6)
_cell_length_b                   20.9553(11)
_cell_length_c                   21.1800(12)
_cell_angle_alpha                75.060(3)
_cell_angle_beta                 83.715(3)
_cell_angle_gamma                86.293(3)
_cell_volume                     4300.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9955
_cell_measurement_theta_min      2.3484
_cell_measurement_theta_max      26.4928

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2306
_exptl_absorpt_coefficient_mu    1.308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_T_max  0.811
_exptl_absorpt_process_details   
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            66781
_diffrn_reflns_av_R_equivalents  0.1028
_diffrn_reflns_av_sigmaI/netI    0.0788
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.46
_diffrn_reflns_theta_max         25.35
_reflns_number_total             14841
_reflns_number_gt                9942
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_cell_refinement       
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_reduction        
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0432P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14841
_refine_ls_number_parameters     1217
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.0961
_refine_ls_wR_factor_gt          0.0811
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_restrained_S_all      0.981
_refine_ls_shift/su_max          0.002
_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 0.70099(4) 0.19492(2) 0.14659(2) 0.02252(11) Uani 1 1 d . . .
Cd2 Cd 0.40602(4) 0.300019(18) 0.169794(19) 0.01444(10) Uani 1 1 d . . .
Cd3 Cd 0.31317(4) 0.375984(18) 0.307231(19) 0.01324(10) Uani 1 1 d . . .
Cd4 Cd 0.63164(4) 0.255005(18) 0.323377(19) 0.01463(10) Uani 1 1 d . . .
Cd5 Cd 0.96937(4) 0.279352(19) 0.411690(19) 0.01624(10) Uani 1 1 d . . .
C1 C 0.5801(6) 0.3164(3) 0.0347(3) 0.0182(12) Uani 1 1 d . . .
C2 C 0.6031(5) 0.3627(3) -0.0332(3) 0.0177(12) Uani 1 1 d . . .
C3 C 0.5852(6) 0.4307(3) -0.0391(3) 0.0234(14) Uani 1 1 d . . .
H3 H 0.5541 0.4461 -0.0025 0.028 Uiso 1 1 calc R . .
C4 C 0.6137(6) 0.4751(3) -0.0990(3) 0.0316(16) Uani 1 1 d . . .
H4 H 0.6021 0.5203 -0.1030 0.038 Uiso 1 1 calc R . .
C5 C 0.6594(6) 0.4517(3) -0.1524(3) 0.0276(14) Uani 1 1 d . . .
H5 H 0.6822 0.4813 -0.1925 0.033 Uiso 1 1 calc R . .
C6 C 0.6718(7) 0.3849(3) -0.1472(3) 0.0351(17) Uani 1 1 d . . .
H6 H 0.7004 0.3701 -0.1844 0.042 Uiso 1 1 calc R . .
C7 C 0.6426(5) 0.3393(3) -0.0880(3) 0.0181(12) Uani 1 1 d . . .
C8 C 0.6453(6) 0.2674(3) -0.0860(3) 0.0215(13) Uani 1 1 d . . .
C9 C 0.7439(6) 0.2378(3) -0.1198(3) 0.0294(15) Uani 1 1 d . . .
H9 H 0.8155 0.2623 -0.1426 0.035 Uiso 1 1 calc R . .
C10 C 0.7391(6) 0.1717(3) -0.1207(3) 0.0303(15) Uani 1 1 d . . .
H10 H 0.8074 0.1527 -0.1438 0.036 Uiso 1 1 calc R . .
C11 C 0.6345(6) 0.1348(3) -0.0878(3) 0.0219(13) Uani 1 1 d . . .
C12 C 0.5354(6) 0.1634(3) -0.0516(3) 0.0272(14) Uani 1 1 d . . .
H12 H 0.4656 0.1381 -0.0278 0.033 Uiso 1 1 calc R . .
C13 C 0.5393(5) 0.2278(3) -0.0506(3) 0.0222(13) Uani 1 1 d . . .
H13 H 0.4719 0.2462 -0.0264 0.027 Uiso 1 1 calc R . .
C14 C 0.6207(6) 0.0644(3) -0.0902(3) 0.0313(15) Uani 1 1 d . . .
H14A H 0.5665 0.0410 -0.0515 0.038 Uiso 1 1 calc R . .
H14B H 0.5775 0.0634 -0.1287 0.038 Uiso 1 1 calc R . .
C15 C 0.7624(6) -0.0254(3) -0.1100(4) 0.0373(17) Uani 1 1 d . . .
C16 C 0.8909(6) -0.0505(3) -0.1188(3) 0.0360(17) Uani 1 1 d . . .
H16 H 0.9625 -0.0280 -0.1122 0.043 Uiso 1 1 calc R . .
C17 C 0.9130(6) -0.1098(3) -0.1377(3) 0.0272(14) Uani 1 1 d . . .
C18 C 0.8058(5) -0.1415(3) -0.1503(3) 0.0242(14) Uani 1 1 d . . .
H18 H 0.8204 -0.1788 -0.1666 0.029 Uiso 1 1 calc R . .
C19 C 0.6785(5) -0.1177(3) -0.1385(3) 0.0182(12) Uani 1 1 d . . .
C20 C 0.6573(6) -0.0593(3) -0.1164(3) 0.0209(13) Uani 1 1 d . . .
H20 H 0.5709 -0.0443 -0.1062 0.025 Uiso 1 1 calc R . .
C21 C 1.0527(7) -0.1402(3) -0.1406(4) 0.0402(17) Uani 1 1 d . . .
C22 C 0.5595(6) -0.1537(2) -0.1442(3) 0.0194(13) Uani 1 1 d . . .
C23 C 0.1613(5) 0.3630(3) 0.1794(2) 0.0123(11) Uani 1 1 d . . .
C24 C 0.0213(5) 0.3927(2) 0.1767(2) 0.0149(12) Uani 1 1 d . . .
C25 C -0.0849(5) 0.3531(2) 0.1782(2) 0.0138(11) Uani 1 1 d . . .
H25 H -0.0713 0.3079 0.1826 0.017 Uiso 1 1 calc R . .
C26 C -0.2109(5) 0.3824(2) 0.1729(2) 0.0116(11) Uani 1 1 d . . .
C27 C -0.2305(5) 0.4500(2) 0.1642(3) 0.0142(11) Uani 1 1 d . . .
H27 H -0.3153 0.4693 0.1582 0.017 Uiso 1 1 calc R . .
C28 C -0.1260(5) 0.4891(3) 0.1642(2) 0.0158(12) Uani 1 1 d . . .
C29 C 0.0015(6) 0.4608(2) 0.1712(2) 0.0167(12) Uani 1 1 d . . .
H29 H 0.0726 0.4865 0.1721 0.020 Uiso 1 1 calc R . .
C30 C -0.3334(5) 0.3425(2) 0.1785(2) 0.0107(11) Uani 1 1 d . . .
C31 C -0.0752(6) 0.5926(3) 0.1821(3) 0.0228(13) Uani 1 1 d . . .
H31A H 0.0046 0.6041 0.1523 0.027 Uiso 1 1 calc R . .
H31B H -0.0484 0.5672 0.2242 0.027 Uiso 1 1 calc R . .
C32 C -0.1522(6) 0.6542(3) 0.1899(3) 0.0252(14) Uani 1 1 d . . .
C33 C -0.2820(6) 0.6690(3) 0.1767(3) 0.0304(15) Uani 1 1 d . . .
H33 H -0.3277 0.6389 0.1627 0.036 Uiso 1 1 calc R . .
C34 C -0.3478(6) 0.7275(3) 0.1835(3) 0.0341(16) Uani 1 1 d . . .
H34 H -0.4365 0.7353 0.1749 0.041 Uiso 1 1 calc R . .
C35 C -0.2812(6) 0.7751(3) 0.2035(3) 0.0271(14) Uani 1 1 d . . .
C36 C -0.1499(6) 0.7583(3) 0.2195(3) 0.0328(15) Uani 1 1 d . . .
H36 H -0.1043 0.7876 0.2348 0.039 Uiso 1 1 calc R . .
C37 C -0.0861(6) 0.6995(3) 0.2133(3) 0.0216(13) Uani 1 1 d . . .
H37 H 0.0007 0.6898 0.2245 0.026 Uiso 1 1 calc R . .
C38 C -0.3477(6) 0.8369(3) 0.2129(3) 0.0273(14) Uani 1 1 d . . .
C39 C -0.4672(7) 0.8355(3) 0.2507(3) 0.0376(17) Uani 1 1 d . . .
H39 H -0.5084 0.7954 0.2678 0.045 Uiso 1 1 calc R . .
C40 C -0.5286(8) 0.8928(4) 0.2642(3) 0.048(2) Uani 1 1 d . . .
H40 H -0.6112 0.8908 0.2886 0.058 Uiso 1 1 calc R . .
C41 C -0.4675(7) 0.9519(4) 0.2416(4) 0.0441(19) Uani 1 1 d . . .
H41 H -0.5066 0.9897 0.2521 0.053 Uiso 1 1 calc R . .
C42 C -0.3500(7) 0.9549(3) 0.2040(4) 0.0434(18) Uani 1 1 d . . .
H42 H -0.3088 0.9951 0.1887 0.052 Uiso 1 1 calc R . .
C43 C -0.2884(6) 0.8983(3) 0.1874(3) 0.0311(15) Uani 1 1 d . . .
C44 C -0.1624(8) 0.9067(3) 0.1426(4) 0.0420(18) Uani 1 1 d U . .
C45 C 0.5690(5) 0.4196(2) 0.3136(2) 0.0102(11) Uani 1 1 d . . .
C46 C 1.0601(5) 0.4231(2) 0.3300(2) 0.0096(11) Uani 1 1 d U . .
C47 C 0.9202(5) 0.4511(2) 0.3401(2) 0.0113(11) Uani 1 1 d . . .
C48 C 0.9031(5) 0.5096(2) 0.3600(2) 0.0112(11) Uani 1 1 d U . .
H48 H 0.9757 0.5293 0.3696 0.013 Uiso 1 1 calc R . .
C49 C 0.7764(5) 0.5380(2) 0.3651(3) 0.0174(12) Uani 1 1 d . . .
C50 C 0.6668(5) 0.5092(2) 0.3494(3) 0.0158(12) Uani 1 1 d . . .
H50 H 0.5823 0.5294 0.3517 0.019 Uiso 1 1 calc R . .
C51 C 0.6856(5) 0.4509(2) 0.3304(2) 0.0109(11) Uani 1 1 d . . .
C52 C 0.8117(5) 0.4212(2) 0.3258(2) 0.0114(11) Uani 1 1 d . . .
H52 H 0.8239 0.3817 0.3132 0.014 Uiso 1 1 calc R . .
C53 C 0.6547(6) 0.6407(2) 0.3695(3) 0.0222(13) Uani 1 1 d . . .
H53A H 0.5719 0.6217 0.3918 0.027 Uiso 1 1 calc R . .
H53B H 0.6490 0.6507 0.3225 0.027 Uiso 1 1 calc R . .
C54 C 0.6785(6) 0.7032(3) 0.3898(3) 0.0193(13) Uani 1 1 d . . .
C55 C 0.8070(6) 0.7255(3) 0.3880(3) 0.0211(13) Uani 1 1 d . . .
H55 H 0.8805 0.7015 0.3745 0.025 Uiso 1 1 calc R . .
C56 C 0.8253(6) 0.7827(3) 0.4060(3) 0.0226(13) Uani 1 1 d . . .
H56 H 0.9113 0.7965 0.4054 0.027 Uiso 1 1 calc R . .
C57 C 0.7153(6) 0.8205(3) 0.4254(3) 0.0204(13) Uani 1 1 d . . .
C58 C 0.5910(6) 0.7982(3) 0.4261(3) 0.0232(13) Uani 1 1 d . . .
H58 H 0.5169 0.8231 0.4374 0.028 Uiso 1 1 calc R . .
C59 C 0.5723(5) 0.7394(3) 0.4104(3) 0.0220(13) Uani 1 1 d . . .
H59 H 0.4865 0.7243 0.4138 0.026 Uiso 1 1 calc R . .
C60 C 0.7384(6) 0.8841(3) 0.4413(3) 0.0213(13) Uani 1 1 d . . .
C61 C 0.6737(7) 0.9411(3) 0.4099(3) 0.0333(16) Uani 1 1 d . . .
H61 H 0.6141 0.9393 0.3800 0.040 Uiso 1 1 calc R . .
C62 C 0.6951(7) 1.0019(3) 0.4219(3) 0.0381(17) Uani 1 1 d . . .
H62 H 0.6474 1.0396 0.4014 0.046 Uiso 1 1 calc R . .
C63 C 0.7877(7) 1.0061(3) 0.4644(3) 0.0323(16) Uani 1 1 d U . .
H63 H 0.8052 1.0467 0.4712 0.039 Uiso 1 1 calc R . .
C64 C 0.8529(6) 0.9495(3) 0.4962(3) 0.0293(15) Uani 1 1 d . . .
H64 H 0.9142 0.9520 0.5251 0.035 Uiso 1 1 calc R . .
C65 C 0.8290(6) 0.8878(2) 0.4860(3) 0.0190(13) Uani 1 1 d . . .
C66 C 0.8985(6) 0.8285(3) 0.5259(3) 0.0199(13) Uani 1 1 d . . .
C67 C 0.8443(6) 0.3325(3) 0.5063(3) 0.0197(13) Uani 1 1 d . . .
C68 C 0.7784(5) 0.3554(2) 0.5641(3) 0.0154(12) Uani 1 1 d . . .
C69 C 0.7455(6) 0.4228(3) 0.5543(3) 0.0225(13) Uani 1 1 d . . .
H69 H 0.7581 0.4507 0.5123 0.027 Uiso 1 1 calc R . .
C70 C 0.6947(5) 0.4484(3) 0.6059(3) 0.0230(14) Uani 1 1 d . . .
H70 H 0.6748 0.4935 0.5992 0.028 Uiso 1 1 calc R . .
C71 C 0.6734(5) 0.4061(3) 0.6684(3) 0.0192(13) Uani 1 1 d . . .
H71 H 0.6399 0.4229 0.7038 0.023 Uiso 1 1 calc R . .
C72 C 0.7022(5) 0.3387(3) 0.6780(3) 0.0178(12) Uani 1 1 d . . .
H72 H 0.6834 0.3107 0.7194 0.021 Uiso 1 1 calc R . .
C73 C 0.7593(5) 0.3119(2) 0.6264(3) 0.0189(12) Uani 1 1 d . . .
C74 C 0.7979(5) 0.2404(3) 0.6396(3) 0.0180(12) Uani 1 1 d . . .
C75 C 0.7787(5) 0.2023(2) 0.5968(3) 0.0182(12) Uani 1 1 d . . .
H75 H 0.7347 0.2212 0.5597 0.022 Uiso 1 1 calc R . .
C76 C 0.8241(5) 0.1363(2) 0.6083(3) 0.0197(13) Uani 1 1 d . . .
H76 H 0.8143 0.1122 0.5780 0.024 Uiso 1 1 calc R . .
C77 C 0.8847(5) 0.1065(3) 0.6660(3) 0.0203(13) Uani 1 1 d . . .
C78 C 0.9001(6) 0.1438(3) 0.7093(3) 0.0236(13) Uani 1 1 d . . .
H78 H 0.9395 0.1246 0.7478 0.028 Uiso 1 1 calc R . .
C79 C 0.8580(6) 0.2088(3) 0.6963(3) 0.0233(13) Uani 1 1 d . . .
H79 H 0.8699 0.2329 0.7263 0.028 Uiso 1 1 calc R . .
C80 C 0.9356(5) 0.0360(2) 0.6761(3) 0.0229(14) Uani 1 1 d . . .
H80A H 1.0044 0.0318 0.6414 0.028 Uiso 1 1 calc R . .
H80B H 0.9729 0.0208 0.7179 0.028 Uiso 1 1 calc R . .
C81 C 0.8465(5) -0.0680(2) 0.6779(3) 0.0171(12) Uani 1 1 d . . .
C82 C 0.9694(5) -0.0993(2) 0.6792(2) 0.0126(11) Uani 1 1 d . . .
H82 H 1.0449 -0.0752 0.6769 0.015 Uiso 1 1 calc R . .
C83 C 0.9830(5) -0.1666(2) 0.6840(2) 0.0118(11) Uani 1 1 d U . .
C84 C 0.8731(5) -0.2037(2) 0.6903(2) 0.0122(11) Uani 1 1 d . . .
H84 H 0.8818 -0.2494 0.6971 0.015 Uiso 1 1 calc R . .
C85 C 0.7472(5) -0.1712(2) 0.6863(2) 0.0107(11) Uani 1 1 d . . .
C86 C 0.7345(5) -0.1043(2) 0.6785(2) 0.0136(11) Uani 1 1 d . . .
H86 H 0.6513 -0.0829 0.6737 0.016 Uiso 1 1 calc R . .
C87 C 0.6264(5) -0.2101(2) 0.6885(2) 0.0142(12) Uani 1 1 d . . .
C88 C 1.1215(5) -0.1975(2) 0.6778(2) 0.0133(12) Uani 1 1 d . . .
C89 C 0.0958(12) 0.2308(4) -0.0215(4) 0.094(4) Uani 1 1 d . . .
H89A H 0.1260 0.1853 -0.0104 0.140 Uiso 1 1 calc R . .
H89B H 0.1351 0.2523 -0.0645 0.140 Uiso 1 1 calc R . .
H89C H 0.0005 0.2335 -0.0210 0.140 Uiso 1 1 calc R . .
C90 C 0.1351(8) 0.2633(4) 0.0262(4) 0.051(2) Uani 1 1 d . . .
H90A H 0.2310 0.2576 0.0274 0.061 Uiso 1 1 calc R . .
H90B H 0.0941 0.2414 0.0693 0.061 Uiso 1 1 calc R . .
C91 C 0.1872(6) 0.3788(3) 0.0067(3) 0.0345(16) Uani 1 1 d . . .
H91 H 0.2769 0.3654 0.0066 0.041 Uiso 1 1 calc R . .
C92 C 0.1538(6) 0.4440(3) 0.0005(3) 0.0369(17) Uani 1 1 d . . .
H92 H 0.2201 0.4744 -0.0050 0.044 Uiso 1 1 calc R . .
C93 C 0.0206(6) 0.4651(3) 0.0025(3) 0.0321(16) Uani 1 1 d . . .
C94 C -0.0725(6) 0.4171(4) 0.0076(3) 0.0423(18) Uani 1 1 d . . .
H94 H -0.1626 0.4294 0.0069 0.051 Uiso 1 1 calc R . .
C95 C -0.0341(7) 0.3536(4) 0.0135(3) 0.0431(19) Uani 1 1 d . . .
H95 H -0.0980 0.3223 0.0182 0.052 Uiso 1 1 calc R . .
N1 N 0.0987(5) 0.3342(3) 0.0128(2) 0.0338(13) Uani 1 1 d . . .
O1 O 0.4597(4) 0.31484(18) 0.06089(17) 0.0226(9) Uani 1 1 d . . .
O2 O 0.6788(4) 0.28624(18) 0.06002(17) 0.0224(9) Uani 1 1 d . . .
O3 O 0.7505(4) 0.0334(2) -0.0929(3) 0.0470(13) Uani 1 1 d . . .
O4 O 1.1404(5) -0.1183(3) -0.1101(4) 0.029(3) Uani 0.692(15) 1 d P . 1
O4' O 1.1501(17) -0.0973(8) -0.1676(11) 0.057(7) Uani 0.308(15) 1 d PU . 2
O5 O 1.0765(4) -0.1906(2) -0.1587(2) 0.0292(10) Uani 1 1 d . . .
O6 O 0.5674(4) -0.19177(17) -0.18166(18) 0.0206(9) Uani 1 1 d . . .
O7 O 0.4513(4) -0.14392(19) -0.11137(19) 0.0283(10) Uani 1 1 d . . .
O8 O 0.1853(3) 0.31246(17) 0.15809(17) 0.0177(8) Uani 1 1 d . . .
O9 O 0.2506(3) 0.38990(16) 0.19982(17) 0.0155(8) Uani 1 1 d . . .
O10 O -0.3282(3) 0.28055(16) 0.20671(17) 0.0174(8) Uani 1 1 d . . .
O11 O -0.4359(4) 0.37272(17) 0.15620(17) 0.0189(8) Uani 1 1 d . . .
O12 O -0.1566(4) 0.55465(17) 0.15702(19) 0.0246(9) Uani 1 1 d . . .
O13 O -0.1718(6) 0.8963(3) 0.0874(3) 0.088(2) Uani 1 1 d . . .
H13A H -0.0994 0.9014 0.0655 0.133 Uiso 1 1 calc R . .
O14 O -0.0624(6) 0.9227(3) 0.1590(3) 0.0774(19) Uani 1 1 d . . .
O15 O 0.4569(4) 0.45095(17) 0.31271(18) 0.0211(9) Uani 1 1 d . . .
O16 O 0.5804(4) 0.36386(17) 0.30198(18) 0.0195(9) Uani 1 1 d . . .
O17 O 1.0778(3) 0.36023(17) 0.33747(17) 0.0159(8) Uani 1 1 d . . .
O18 O 1.1526(4) 0.46054(17) 0.31200(17) 0.0190(8) Uani 1 1 d U . .
O19 O 0.7658(4) 0.59480(17) 0.38755(19) 0.0229(9) Uani 1 1 d . . .
O20 O 0.8347(4) 0.77668(17) 0.55284(18) 0.0203(9) Uani 1 1 d . . .
O21 O 1.0195(4) 0.83047(18) 0.53342(18) 0.0229(9) Uani 1 1 d . . .
O22 O 0.7784(4) 0.31718(19) 0.46527(18) 0.0226(9) Uani 1 1 d . . .
O23 O 0.9704(4) 0.33020(19) 0.49826(19) 0.0270(10) Uani 1 1 d . . .
O24 O 0.8220(4) -0.00244(17) 0.6746(2) 0.0265(10) Uani 1 1 d . . .
O25 O 0.5231(3) -0.17983(16) 0.66798(18) 0.0179(9) Uani 1 1 d . . .
O26 O 0.6315(3) -0.27250(17) 0.71344(17) 0.0166(8) Uani 1 1 d . . .
O27 O 1.1356(3) -0.25535(16) 0.66842(17) 0.0151(8) Uani 1 1 d . . .
O28 O 1.2197(4) -0.16598(17) 0.6800(2) 0.0235(9) Uani 1 1 d . . .
O1W O 0.3315(3) 0.32307(17) 0.41744(16) 0.0187(8) Uani 1 1 d . . .
H1A H 0.2915 0.3511 0.4364 0.028 Uiso 1 1 d R . .
H1B H 0.2826 0.2899 0.4252 0.028 Uiso 1 1 d R . .
O2W O 0.5805(4) 0.25701(18) 0.42940(17) 0.0226(9) Uani 1 1 d . . .
H2A H 0.6376 0.2788 0.4409 0.034 Uiso 1 1 d R . .
H2B H 0.5078 0.2800 0.4268 0.034 Uiso 1 1 d R . .
O3W O 0.6495(5) 0.1128(2) 0.2442(2) 0.0406(12) Uani 1 1 d . . .
H3A H 0.7150 0.1237 0.2607 0.061 Uiso 1 1 d R . .
H3B H 0.5785 0.1270 0.2623 0.061 Uiso 1 1 d R . .
O4W O 0.1906(4) 0.40552(18) 0.48023(19) 0.0297(10) Uani 1 1 d . . .
H4A H 0.1094 0.3939 0.4833 0.045 Uiso 1 1 d R . .
H4B H 0.2031 0.4101 0.5183 0.045 Uiso 1 1 d R . .
O5W O 0.0605(5) 0.9253(3) 0.0125(3) 0.0736(18) Uani 1 1 d . . .
H5A H 0.1062 0.9142 -0.0181 0.110 Uiso 1 1 d R . .
H5B H 0.1136 0.9342 0.0382 0.110 Uiso 1 1 d R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 O7 2.222(4) 2_655 ?
Cd1 O5 2.283(4) 2_755 ?
Cd1 O2 2.302(4) . ?
Cd1 O3W 2.357(4) . ?
Cd1 O4 2.405(6) 2_755 ?
Cd1 O4' 2.434(18) 2_755 ?
Cd1 O10 2.440(4) 1_655 ?
Cd1 C21 2.675(7) 2_755 ?
Cd2 O6 2.219(4) 2_655 ?
Cd2 O11 2.222(4) 1_655 ?
Cd2 O1 2.256(4) . ?
Cd2 O8 2.260(4) . ?
Cd2 O26 2.383(3) 2_656 ?
Cd2 O9 2.536(3) . ?
Cd2 C23 2.738(5) . ?
Cd3 O15 2.239(4) . ?
Cd3 O1W 2.334(3) . ?
Cd3 O18 2.337(4) 1_455 ?
Cd3 O26 2.342(3) 2_656 ?
Cd3 O9 2.368(3) . ?
Cd3 O17 2.414(3) 1_455 ?
Cd3 C46 2.717(5) 1_455 ?
Cd4 O16 2.246(4) . ?
Cd4 O25 2.250(3) 2_656 ?
Cd4 O2W 2.259(4) . ?
Cd4 O28 2.328(4) 2_756 ?
Cd4 O27 2.376(3) 2_756 ?
Cd4 O10 2.384(3) 1_655 ?
Cd4 C88 2.698(5) 2_756 ?
Cd5 O17 2.243(3) . ?
Cd5 O27 2.271(4) 2_756 ?
Cd5 O21 2.297(4) 2_766 ?
Cd5 O22 2.328(4) . ?
Cd5 O20 2.329(4) 2_766 ?
Cd5 O23 2.347(4) . ?
Cd5 C66 2.663(5) 2_766 ?
Cd5 C67 2.695(6) . ?
C1 O2 1.241(6) . ?
C1 O1 1.278(6) . ?
C1 C2 1.516(7) . ?
C2 C7 1.384(7) . ?
C2 C3 1.401(7) . ?
C3 C4 1.379(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.373(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.383(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.495(7) . ?
C8 C9 1.371(8) . ?
C8 C13 1.419(7) . ?
C9 C10 1.393(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.367(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.394(8) . ?
C11 C14 1.506(7) . ?
C12 C13 1.358(8) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O3 1.426(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C20 1.352(8) . ?
C15 O3 1.366(7) . ?
C15 C16 1.380(8) . ?
C16 C17 1.398(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.390(8) . ?
C17 C21 1.512(8) . ?
C18 C19 1.369(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.414(7) . ?
C19 C22 1.492(7) . ?
C20 H20 0.9300 . ?
C21 O5 1.215(7) . ?
C21 O4 1.322(9) . ?
C21 O4' 1.353(17) . ?
C21 Cd1 2.675(7) 2_755 ?
C22 O6 1.256(6) . ?
C22 O7 1.263(6) . ?
C23 O8 1.255(6) . ?
C23 O9 1.261(6) . ?
C23 C24 1.508(7) . ?
C24 C25 1.390(7) . ?
C24 C29 1.404(7) . ?
C25 C26 1.380(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.385(7) . ?
C26 C30 1.515(7) . ?
C27 C28 1.377(7) . ?
C27 H27 0.9300 . ?
C28 O12 1.361(6) . ?
C28 C29 1.389(7) . ?
C29 H29 0.9300 . ?
C30 O11 1.251(6) . ?
C30 O10 1.281(6) . ?
C31 O12 1.409(6) . ?
C31 C32 1.501(8) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.369(8) . ?
C32 C37 1.409(8) . ?
C33 C34 1.388(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.412(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.405(9) . ?
C35 C38 1.469(8) . ?
C36 C37 1.383(8) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.372(8) . ?
C38 C43 1.406(8) . ?
C39 C40 1.398(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.367(10) . ?
C40 H40 0.9300 . ?
C41 C42 1.350(10) . ?
C41 H41 0.9300 . ?
C42 C43 1.410(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.493(10) . ?
C44 O14 1.198(8) . ?
C44 O13 1.257(9) . ?
C45 O16 1.250(6) . ?
C45 O15 1.271(6) . ?
C45 C51 1.501(7) . ?
C46 O18 1.222(6) . ?
C46 O17 1.289(6) . ?
C46 C47 1.510(7) . ?
C46 Cd3 2.717(5) 1_655 ?
C47 C48 1.390(7) . ?
C47 C52 1.395(7) . ?
C48 C49 1.381(7) . ?
C48 H48 0.9300 . ?
C49 O19 1.384(6) . ?
C49 C50 1.404(7) . ?
C50 C51 1.378(7) . ?
C50 H50 0.9300 . ?
C51 C52 1.385(7) . ?
C52 H52 0.9300 . ?
C53 O19 1.447(6) . ?
C53 C54 1.520(7) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C59 1.371(7) . ?
C54 C55 1.400(8) . ?
C55 C56 1.377(7) . ?
C55 H55 0.9300 . ?
C56 C57 1.408(8) . ?
C56 H56 0.9300 . ?
C57 C58 1.365(8) . ?
C57 C60 1.494(8) . ?
C58 C59 1.385(7) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C60 C61 1.372(8) . ?
C60 C65 1.405(8) . ?
C61 C62 1.395(8) . ?
C61 H61 0.9300 . ?
C62 C63 1.389(9) . ?
C62 H62 0.9300 . ?
C63 C64 1.370(8) . ?
C63 H63 0.9300 . ?
C64 C65 1.404(7) . ?
C64 H64 0.9300 . ?
C65 C66 1.493(7) . ?
C66 O21 1.254(6) . ?
C66 O20 1.269(6) . ?
C66 Cd5 2.663(5) 2_766 ?
C67 O22 1.265(7) . ?
C67 O23 1.266(6) . ?
C67 C68 1.502(8) . ?
C68 C69 1.397(7) . ?
C68 C73 1.397(7) . ?
C69 C70 1.376(7) . ?
C69 H69 0.9300 . ?
C70 C71 1.393(7) . ?
C70 H70 0.9300 . ?
C71 C72 1.389(7) . ?
C71 H71 0.9300 . ?
C72 C73 1.407(7) . ?
C72 H72 0.9300 . ?
C73 C74 1.487(7) . ?
C74 C75 1.389(7) . ?
C74 C79 1.394(8) . ?
C75 C76 1.397(7) . ?
C75 H75 0.9300 . ?
C76 C77 1.407(8) . ?
C76 H76 0.9300 . ?
C77 C78 1.375(8) . ?
C77 C80 1.503(7) . ?
C78 C79 1.368(7) . ?
C78 H78 0.9300 . ?
C79 H79 0.9300 . ?
C80 O24 1.451(6) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C81 O24 1.365(6) . ?
C81 C82 1.365(7) . ?
C81 C86 1.401(7) . ?
C82 C83 1.388(7) . ?
C82 H82 0.9300 . ?
C83 C84 1.371(7) . ?
C83 C88 1.509(7) . ?
C84 C85 1.404(7) . ?
C84 H84 0.9300 . ?
C85 C86 1.368(7) . ?
C85 C87 1.500(7) . ?
C86 H86 0.9300 . ?
C87 O25 1.245(6) . ?
C87 O26 1.278(6) . ?
C88 O28 1.238(6) . ?
C88 O27 1.276(6) . ?
C88 Cd4 2.698(5) 2_756 ?
C89 C90 1.454(11) . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C90 N1 1.469(8) . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C91 N1 1.308(8) . ?
C91 C92 1.363(9) . ?
C91 H91 0.9300 . ?
C92 C93 1.387(8) . ?
C92 H92 0.9300 . ?
C93 C94 1.397(9) . ?
C93 C93 1.476(13) 2_565 ?
C94 C95 1.339(9) . ?
C94 H94 0.9300 . ?
C95 N1 1.376(8) . ?
C95 H95 0.9300 . ?
O4 Cd1 2.405(6) 2_755 ?
O4' Cd1 2.434(18) 2_755 ?
O5 Cd1 2.283(4) 2_755 ?
O6 Cd2 2.219(4) 2_655 ?
O7 Cd1 2.222(4) 2_655 ?
O10 Cd4 2.384(3) 1_455 ?
O10 Cd1 2.440(4) 1_455 ?
O11 Cd2 2.222(4) 1_455 ?
O13 H13A 0.8200 . ?
O17 Cd3 2.414(3) 1_655 ?
O18 Cd3 2.337(4) 1_655 ?
O20 Cd5 2.329(4) 2_766 ?
O21 Cd5 2.297(4) 2_766 ?
O25 Cd4 2.250(3) 2_656 ?
O26 Cd3 2.342(3) 2_656 ?
O26 Cd2 2.383(3) 2_656 ?
O27 Cd5 2.271(4) 2_756 ?
O27 Cd4 2.376(3) 2_756 ?
O28 Cd4 2.328(4) 2_756 ?
O1W H1A 0.8499 . ?
O1W H1B 0.8501 . ?
O2W H2A 0.8501 . ?
O2W H2B 0.8500 . ?
O3W H3A 0.8500 . ?
O3W H3B 0.8501 . ?
O4W H4A 0.8610 . ?
O4W H4B 0.8604 . ?
O5W H5A 0.8295 . ?
O5W H5B 0.8636 . ?

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
O7 Cd1 O5 141.62(14) 2_655 2_755 ?
O7 Cd1 O2 90.48(14) 2_655 . ?
O5 Cd1 O2 102.72(14) 2_755 . ?
O7 Cd1 O3W 81.67(15) 2_655 . ?
O5 Cd1 O3W 94.22(15) 2_755 . ?
O2 Cd1 O3W 160.72(15) . . ?
O7 Cd1 O4 85.68(17) 2_655 2_755 ?
O5 Cd1 O4 56.00(17) 2_755 2_755 ?
O2 Cd1 O4 108.1(2) . 2_755 ?
O3W Cd1 O4 89.0(2) . 2_755 ?
O7 Cd1 O4' 93.0(4) 2_655 2_755 ?
O5 Cd1 O4' 52.6(4) 2_755 2_755 ?
O2 Cd1 O4' 135.2(5) . 2_755 ?
O3W Cd1 O4' 63.2(5) . 2_755 ?
O4 Cd1 O4' 28.2(5) 2_755 2_755 ?
O7 Cd1 O10 129.62(13) 2_655 1_655 ?
O5 Cd1 O10 88.37(13) 2_755 1_655 ?
O2 Cd1 O10 80.68(12) . 1_655 ?
O3W Cd1 O10 90.78(13) . 1_655 ?
O4 Cd1 O10 144.23(16) 2_755 1_655 ?
O4' Cd1 O10 127.4(5) 2_755 1_655 ?
O7 Cd1 C21 114.76(18) 2_655 2_755 ?
O5 Cd1 C21 26.91(17) 2_755 2_755 ?
O2 Cd1 C21 111.06(18) . 2_755 ?
O3W Cd1 C21 88.20(19) . 2_755 ?
O4 Cd1 C21 29.6(2) 2_755 2_755 ?
O4' Cd1 C21 30.2(4) 2_755 2_755 ?
O10 Cd1 C21 114.68(18) 1_655 2_755 ?
O6 Cd2 O11 127.56(13) 2_655 1_655 ?
O6 Cd2 O1 88.82(13) 2_655 . ?
O11 Cd2 O1 81.52(13) 1_655 . ?
O6 Cd2 O8 99.48(13) 2_655 . ?
O11 Cd2 O8 132.15(13) 1_655 . ?
O1 Cd2 O8 92.45(13) . . ?
O6 Cd2 O26 85.09(13) 2_655 2_656 ?
O11 Cd2 O26 99.07(12) 1_655 2_656 ?
O1 Cd2 O26 172.73(13) . 2_656 ?
O8 Cd2 O26 92.46(12) . 2_656 ?
O6 Cd2 O9 143.86(12) 2_655 . ?
O11 Cd2 O9 85.00(12) 1_655 . ?
O1 Cd2 O9 114.07(12) . . ?
O8 Cd2 O9 54.32(12) . . ?
O26 Cd2 O9 73.18(11) 2_656 . ?
O6 Cd2 C23 123.08(14) 2_655 . ?
O11 Cd2 C23 109.22(14) 1_655 . ?
O1 Cd2 C23 104.41(14) . . ?
O8 Cd2 C23 26.98(14) . . ?
O26 Cd2 C23 82.29(14) 2_656 . ?
O9 Cd2 C23 27.34(13) . . ?
O15 Cd3 O1W 90.03(13) . . ?
O15 Cd3 O18 84.15(13) . 1_455 ?
O1W Cd3 O18 103.42(12) . 1_455 ?
O15 Cd3 O26 126.23(12) . 2_656 ?
O1W Cd3 O26 86.08(13) . 2_656 ?
O18 Cd3 O26 148.61(13) 1_455 2_656 ?
O15 Cd3 O9 112.66(13) . . ?
O1W Cd3 O9 156.89(12) . . ?
O18 Cd3 O9 84.05(12) 1_455 . ?
O26 Cd3 O9 77.08(12) 2_656 . ?
O15 Cd3 O17 135.34(12) . 1_455 ?
O1W Cd3 O17 83.76(12) . 1_455 ?
O18 Cd3 O17 54.96(12) 1_455 1_455 ?
O26 Cd3 O17 97.50(12) 2_656 1_455 ?
O9 Cd3 O17 82.89(12) . 1_455 ?
O15 Cd3 C46 109.17(14) . 1_455 ?
O1W Cd3 C46 93.94(13) . 1_455 ?
O18 Cd3 C46 26.65(13) 1_455 1_455 ?
O26 Cd3 C46 124.60(13) 2_656 1_455 ?
O9 Cd3 C46 83.04(13) . 1_455 ?
O17 Cd3 C46 28.31(12) 1_455 1_455 ?
O16 Cd4 O25 122.12(13) . 2_656 ?
O16 Cd4 O2W 84.54(13) . . ?
O25 Cd4 O2W 91.17(13) 2_656 . ?
O16 Cd4 O28 151.88(13) . 2_756 ?
O25 Cd4 O28 83.43(12) 2_656 2_756 ?
O2W Cd4 O28 108.33(14) . 2_756 ?
O16 Cd4 O27 100.34(12) . 2_756 ?
O25 Cd4 O27 137.54(12) 2_656 2_756 ?
O2W Cd4 O27 92.60(13) . 2_756 ?
O28 Cd4 O27 55.35(12) 2_756 2_756 ?
O16 Cd4 O10 81.65(13) . 1_655 ?
O25 Cd4 O10 96.04(12) 2_656 1_655 ?
O2W Cd4 O10 166.20(13) . 1_655 ?
O28 Cd4 O10 84.25(13) 2_756 1_655 ?
O27 Cd4 O10 90.00(12) 2_756 1_655 ?
O16 Cd4 C88 126.66(14) . 2_756 ?
O25 Cd4 C88 110.48(14) 2_656 2_756 ?
O2W Cd4 C88 103.58(14) . 2_756 ?
O28 Cd4 C88 27.25(13) 2_756 2_756 ?
O27 Cd4 C88 28.21(13) 2_756 2_756 ?
O10 Cd4 C88 84.92(14) 1_655 2_756 ?
O17 Cd5 O27 90.62(12) . 2_756 ?
O17 Cd5 O21 144.51(13) . 2_766 ?
O27 Cd5 O21 90.88(13) 2_756 2_766 ?
O17 Cd5 O22 113.28(13) . . ?
O27 Cd5 O22 95.86(13) 2_756 . ?
O21 Cd5 O22 101.83(13) 2_766 . ?
O17 Cd5 O20 93.49(13) . 2_766 ?
O27 Cd5 O20 121.99(13) 2_756 2_766 ?
O21 Cd5 O20 56.43(12) 2_766 2_766 ?
O22 Cd5 O20 133.70(13) . 2_766 ?
O17 Cd5 O23 94.36(13) . . ?
O27 Cd5 O23 150.73(13) 2_756 . ?
O21 Cd5 O23 101.31(14) 2_766 . ?
O22 Cd5 O23 55.79(13) . . ?
O20 Cd5 O23 86.51(13) 2_766 . ?
O17 Cd5 C66 120.59(15) . 2_766 ?
O27 Cd5 C66 109.25(15) 2_756 2_766 ?
O21 Cd5 C66 28.07(14) 2_766 2_766 ?
O22 Cd5 C66 119.12(15) . 2_766 ?
O20 Cd5 C66 28.45(14) 2_766 2_766 ?
O23 Cd5 C66 92.88(16) . 2_766 ?
O17 Cd5 C67 107.55(14) . . ?
O27 Cd5 C67 123.77(15) 2_756 . ?
O21 Cd5 C67 100.89(14) 2_766 . ?
O22 Cd5 C67 27.96(14) . . ?
O20 Cd5 C67 109.75(15) 2_766 . ?
O23 Cd5 C67 27.99(15) . . ?
C66 Cd5 C67 105.75(16) 2_766 . ?
O2 C1 O1 126.8(5) . . ?
O2 C1 C2 117.7(5) . . ?
O1 C1 C2 115.4(5) . . ?
C7 C2 C3 120.3(5) . . ?
C7 C2 C1 121.8(5) . . ?
C3 C2 C1 117.9(5) . . ?
C4 C3 C2 120.2(5) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 119.2(5) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 120.6(5) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C7 121.5(6) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C6 C7 C2 118.0(5) . . ?
C6 C7 C8 119.5(5) . . ?
C2 C7 C8 122.3(5) . . ?
C9 C8 C13 117.6(5) . . ?
C9 C8 C7 122.7(5) . . ?
C13 C8 C7 119.7(5) . . ?
C8 C9 C10 121.5(6) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C11 C10 C9 120.2(6) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 119.1(5) . . ?
C10 C11 C14 122.4(5) . . ?
C12 C11 C14 118.5(5) . . ?
C13 C12 C11 120.9(5) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C8 120.6(5) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
O3 C14 C11 108.5(5) . . ?
O3 C14 H14A 110.0 . . ?
C11 C14 H14A 110.0 . . ?
O3 C14 H14B 110.0 . . ?
C11 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
C20 C15 O3 123.8(5) . . ?
C20 C15 C16 120.4(6) . . ?
O3 C15 C16 115.8(6) . . ?
C15 C16 C17 119.8(6) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 119.7(5) . . ?
C18 C17 C21 121.0(5) . . ?
C16 C17 C21 119.2(6) . . ?
C19 C18 C17 119.7(5) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 119.8(5) . . ?
C18 C19 C22 122.0(5) . . ?
C20 C19 C22 118.1(5) . . ?
C15 C20 C19 120.1(5) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
O5 C21 O4 120.6(6) . . ?
O5 C21 O4' 109.1(10) . . ?
O4 C21 O4' 52.3(9) . . ?
O5 C21 C17 121.1(6) . . ?
O4 C21 C17 116.8(6) . . ?
O4' C21 C17 115.4(9) . . ?
O5 C21 Cd1 58.3(3) . 2_755 ?
O4 C21 Cd1 63.8(4) . 2_755 ?
O4' C21 Cd1 65.0(8) . 2_755 ?
C17 C21 Cd1 179.3(5) . 2_755 ?
O6 C22 O7 121.5(5) . . ?
O6 C22 C19 120.2(5) . . ?
O7 C22 C19 118.3(5) . . ?
O8 C23 O9 122.2(5) . . ?
O8 C23 C24 116.9(5) . . ?
O9 C23 C24 120.8(5) . . ?
O8 C23 Cd2 54.8(2) . . ?
O9 C23 Cd2 67.4(3) . . ?
C24 C23 Cd2 171.1(4) . . ?
C25 C24 C29 121.1(5) . . ?
C25 C24 C23 120.1(5) . . ?
C29 C24 C23 118.7(5) . . ?
C26 C25 C24 118.5(5) . . ?
C26 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
C25 C26 C27 120.7(5) . . ?
C25 C26 C30 122.0(4) . . ?
C27 C26 C30 117.3(4) . . ?
C28 C27 C26 120.9(5) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
O12 C28 C27 116.2(5) . . ?
O12 C28 C29 124.1(5) . . ?
C27 C28 C29 119.6(5) . . ?
C28 C29 C24 119.0(5) . . ?
C28 C29 H29 120.5 . . ?
C24 C29 H29 120.5 . . ?
O11 C30 O10 123.5(5) . . ?
O11 C30 C26 117.3(4) . . ?
O10 C30 C26 119.1(4) . . ?
O12 C31 C32 108.8(5) . . ?
O12 C31 H31A 109.9 . . ?
C32 C31 H31A 109.9 . . ?
O12 C31 H31B 109.9 . . ?
C32 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
C33 C32 C37 118.0(6) . . ?
C33 C32 C31 124.7(6) . . ?
C37 C32 C31 117.3(5) . . ?
C32 C33 C34 122.3(6) . . ?
C32 C33 H33 118.9 . . ?
C34 C33 H33 118.9 . . ?
C33 C34 C35 120.6(6) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C36 C35 C34 116.6(6) . . ?
C36 C35 C38 120.7(6) . . ?
C34 C35 C38 122.4(6) . . ?
C37 C36 C35 122.0(6) . . ?
C37 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C36 C37 C32 120.3(6) . . ?
C36 C37 H37 119.9 . . ?
C32 C37 H37 119.9 . . ?
C39 C38 C43 117.8(6) . . ?
C39 C38 C35 120.2(6) . . ?
C43 C38 C35 121.9(6) . . ?
C38 C39 C40 121.6(7) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 H39 119.2 . . ?
C41 C40 C39 120.2(7) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C42 C41 C40 119.6(7) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C41 C42 C43 121.5(7) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 H42 119.3 . . ?
C38 C43 C42 119.3(6) . . ?
C38 C43 C44 122.7(6) . . ?
C42 C43 C44 118.0(6) . . ?
O14 C44 O13 124.2(8) . . ?
O14 C44 C43 121.3(7) . . ?
O13 C44 C43 114.5(7) . . ?
O16 C45 O15 120.6(5) . . ?
O16 C45 C51 121.4(4) . . ?
O15 C45 C51 118.0(4) . . ?
O18 C46 O17 121.7(5) . . ?
O18 C46 C47 119.6(4) . . ?
O17 C46 C47 118.6(4) . . ?
O18 C46 Cd3 59.1(3) . 1_655 ?
O17 C46 Cd3 62.7(2) . 1_655 ?
C47 C46 Cd3 177.9(3) . 1_655 ?
C48 C47 C52 120.9(5) . . ?
C48 C47 C46 118.4(4) . . ?
C52 C47 C46 120.6(4) . . ?
C49 C48 C47 118.9(5) . . ?
C49 C48 H48 120.6 . . ?
C47 C48 H48 120.6 . . ?
C48 C49 O19 115.9(5) . . ?
C48 C49 C50 120.8(5) . . ?
O19 C49 C50 123.4(5) . . ?
C51 C50 C49 119.5(5) . . ?
C51 C50 H50 120.3 . . ?
C49 C50 H50 120.3 . . ?
C50 C51 C52 120.5(5) . . ?
C50 C51 C45 119.9(4) . . ?
C52 C51 C45 119.6(4) . . ?
C51 C52 C47 119.5(5) . . ?
C51 C52 H52 120.3 . . ?
C47 C52 H52 120.3 . . ?
O19 C53 C54 107.5(4) . . ?
O19 C53 H53A 110.2 . . ?
C54 C53 H53A 110.2 . . ?
O19 C53 H53B 110.2 . . ?
C54 C53 H53B 110.2 . . ?
H53A C53 H53B 108.5 . . ?
C59 C54 C55 118.3(5) . . ?
C59 C54 C53 119.8(5) . . ?
C55 C54 C53 121.8(5) . . ?
C56 C55 C54 120.5(5) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C55 C56 C57 120.7(5) . . ?
C55 C56 H56 119.6 . . ?
C57 C56 H56 119.6 . . ?
C58 C57 C56 117.7(5) . . ?
C58 C57 C60 122.9(5) . . ?
C56 C57 C60 119.3(5) . . ?
C57 C58 C59 121.7(5) . . ?
C57 C58 H58 119.1 . . ?
C59 C58 H58 119.1 . . ?
C54 C59 C58 120.9(5) . . ?
C54 C59 H59 119.6 . . ?
C58 C59 H59 119.6 . . ?
C61 C60 C65 118.6(5) . . ?
C61 C60 C57 119.6(5) . . ?
C65 C60 C57 121.7(5) . . ?
C60 C61 C62 121.5(6) . . ?
C60 C61 H61 119.3 . . ?
C62 C61 H61 119.3 . . ?
C63 C62 C61 120.1(6) . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C64 C63 C62 119.0(6) . . ?
C64 C63 H63 120.5 . . ?
C62 C63 H63 120.5 . . ?
C63 C64 C65 121.4(6) . . ?
C63 C64 H64 119.3 . . ?
C65 C64 H64 119.3 . . ?
C64 C65 C60 119.4(5) . . ?
C64 C65 C66 117.4(5) . . ?
C60 C65 C66 123.1(5) . . ?
O21 C66 O20 120.2(5) . . ?
O21 C66 C65 119.7(5) . . ?
O20 C66 C65 120.0(5) . . ?
O21 C66 Cd5 59.5(3) . 2_766 ?
O20 C66 Cd5 61.0(3) . 2_766 ?
C65 C66 Cd5 175.5(4) . 2_766 ?
O22 C67 O23 119.7(5) . . ?
O22 C67 C68 122.4(5) . . ?
O23 C67 C68 118.0(5) . . ?
O22 C67 Cd5 59.7(3) . . ?
O23 C67 Cd5 60.5(3) . . ?
C68 C67 Cd5 173.9(4) . . ?
C69 C68 C73 121.2(5) . . ?
C69 C68 C67 117.3(4) . . ?
C73 C68 C67 121.4(5) . . ?
C70 C69 C68 120.8(5) . . ?
C70 C69 H69 119.6 . . ?
C68 C69 H69 119.6 . . ?
C69 C70 C71 119.3(5) . . ?
C69 C70 H70 120.4 . . ?
C71 C70 H70 120.4 . . ?
C72 C71 C70 120.0(5) . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C71 C72 C73 121.6(5) . . ?
C71 C72 H72 119.2 . . ?
C73 C72 H72 119.2 . . ?
C68 C73 C72 117.1(5) . . ?
C68 C73 C74 123.0(5) . . ?
C72 C73 C74 119.9(5) . . ?
C75 C74 C79 117.1(5) . . ?
C75 C74 C73 122.6(5) . . ?
C79 C74 C73 120.4(5) . . ?
C74 C75 C76 121.3(5) . . ?
C74 C75 H75 119.3 . . ?
C76 C75 H75 119.3 . . ?
C75 C76 C77 119.6(5) . . ?
C75 C76 H76 120.2 . . ?
C77 C76 H76 120.2 . . ?
C78 C77 C76 118.9(5) . . ?
C78 C77 C80 122.8(5) . . ?
C76 C77 C80 118.3(5) . . ?
C79 C78 C77 120.5(5) . . ?
C79 C78 H78 119.7 . . ?
C77 C78 H78 119.7 . . ?
C78 C79 C74 122.5(6) . . ?
C78 C79 H79 118.8 . . ?
C74 C79 H79 118.8 . . ?
O24 C80 C77 106.4(4) . . ?
O24 C80 H80A 110.4 . . ?
C77 C80 H80A 110.5 . . ?
O24 C80 H80B 110.5 . . ?
C77 C80 H80B 110.5 . . ?
H80A C80 H80B 108.6 . . ?
O24 C81 C82 125.4(5) . . ?
O24 C81 C86 115.7(5) . . ?
C82 C81 C86 119.0(5) . . ?
C81 C82 C83 120.7(5) . . ?
C81 C82 H82 119.7 . . ?
C83 C82 H82 119.7 . . ?
C84 C83 C82 120.8(5) . . ?
C84 C83 C88 120.5(4) . . ?
C82 C83 C88 118.5(4) . . ?
C83 C84 C85 118.5(5) . . ?
C83 C84 H84 120.8 . . ?
C85 C84 H84 120.8 . . ?
C86 C85 C84 120.5(5) . . ?
C86 C85 C87 120.0(5) . . ?
C84 C85 C87 119.5(4) . . ?
C85 C86 C81 120.2(5) . . ?
C85 C86 H86 119.9 . . ?
C81 C86 H86 119.9 . . ?
O25 C87 O26 122.4(5) . . ?
O25 C87 C85 118.5(4) . . ?
O26 C87 C85 119.0(4) . . ?
O28 C88 O27 120.8(5) . . ?
O28 C88 C83 120.1(4) . . ?
O27 C88 C83 119.0(4) . . ?
O28 C88 Cd4 59.5(3) . 2_756 ?
O27 C88 Cd4 61.7(3) . 2_756 ?
C83 C88 Cd4 175.7(4) . 2_756 ?
C90 C89 H89A 109.5 . . ?
C90 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C90 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C89 C90 N1 114.5(7) . . ?
C89 C90 H90A 108.6 . . ?
N1 C90 H90A 108.6 . . ?
C89 C90 H90B 108.6 . . ?
N1 C90 H90B 108.6 . . ?
H90A C90 H90B 107.6 . . ?
N1 C91 C92 122.9(6) . . ?
N1 C91 H91 118.6 . . ?
C92 C91 H91 118.6 . . ?
C91 C92 C93 119.8(6) . . ?
C91 C92 H92 120.1 . . ?
C93 C92 H92 120.1 . . ?
C92 C93 C94 116.6(6) . . ?
C92 C93 C93 121.8(7) . 2_565 ?
C94 C93 C93 121.6(7) . 2_565 ?
C95 C94 C93 121.0(6) . . ?
C95 C94 H94 119.5 . . ?
C93 C94 H94 119.5 . . ?
C94 C95 N1 120.8(6) . . ?
C94 C95 H95 119.6 . . ?
N1 C95 H95 119.6 . . ?
C91 N1 C95 118.8(6) . . ?
C91 N1 C90 122.1(6) . . ?
C95 N1 C90 118.8(6) . . ?
C1 O1 Cd2 123.0(3) . . ?
C1 O2 Cd1 132.6(3) . . ?
C15 O3 C14 117.3(5) . . ?
C21 O4 Cd1 86.6(4) . 2_755 ?
C21 O4' Cd1 84.8(9) . 2_755 ?
C21 O5 Cd1 94.8(4) . 2_755 ?
C22 O6 Cd2 135.8(3) . 2_655 ?
C22 O7 Cd1 105.3(4) . 2_655 ?
C23 O8 Cd2 98.2(3) . . ?
C23 O9 Cd3 130.6(3) . . ?
C23 O9 Cd2 85.3(3) . . ?
Cd3 O9 Cd2 96.90(12) . . ?
C30 O10 Cd4 114.4(3) . 1_455 ?
C30 O10 Cd1 123.2(3) . 1_455 ?
Cd4 O10 Cd1 122.19(14) 1_455 1_455 ?
C30 O11 Cd2 108.2(3) . 1_455 ?
C28 O12 C31 119.3(4) . . ?
C44 O13 H13A 109.5 . . ?
C45 O15 Cd3 103.6(3) . . ?
C45 O16 Cd4 155.6(3) . . ?
C46 O17 Cd5 127.8(3) . . ?
C46 O17 Cd3 89.0(3) . 1_655 ?
Cd5 O17 Cd3 131.00(16) . 1_655 ?
C46 O18 Cd3 94.3(3) . 1_655 ?
C49 O19 C53 117.9(4) . . ?
C66 O20 Cd5 90.5(3) . 2_766 ?
C66 O21 Cd5 92.4(3) . 2_766 ?
C67 O22 Cd5 92.4(3) . . ?
C67 O23 Cd5 91.5(3) . . ?
C81 O24 C80 116.8(4) . . ?
C87 O25 Cd4 107.7(3) . 2_656 ?
C87 O26 Cd3 145.3(3) . 2_656 ?
C87 O26 Cd2 112.2(3) . 2_656 ?
Cd3 O26 Cd2 101.99(13) 2_656 2_656 ?
C88 O27 Cd5 119.5(3) . 2_756 ?
C88 O27 Cd4 90.1(3) . 2_756 ?
Cd5 O27 Cd4 128.35(15) 2_756 2_756 ?
C88 O28 Cd4 93.3(3) . 2_756 ?
Cd3 O1W H1A 101.3 . . ?
Cd3 O1W H1B 104.6 . . ?
H1A O1W H1B 107.7 . . ?
Cd4 O2W H2A 109.8 . . ?
Cd4 O2W H2B 100.7 . . ?
H2A O2W H2B 107.7 . . ?
Cd1 O3W H3A 90.0 . . ?
Cd1 O3W H3B 105.2 . . ?
H3A O3W H3B 107.7 . . ?
H4A O4W H4B 105.8 . . ?
H5A O5W H5B 108.3 . . ?

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
O2 C1 C2 C7 68.4(7) . . . . ?
O1 C1 C2 C7 -114.2(6) . . . . ?
O2 C1 C2 C3 -110.5(6) . . . . ?
O1 C1 C2 C3 66.9(7) . . . . ?
C7 C2 C3 C4 -3.4(9) . . . . ?
C1 C2 C3 C4 175.5(5) . . . . ?
C2 C3 C4 C5 0.1(9) . . . . ?
C3 C4 C5 C6 2.6(10) . . . . ?
C4 C5 C6 C7 -1.9(10) . . . . ?
C5 C6 C7 C2 -1.4(9) . . . . ?
C5 C6 C7 C8 174.3(6) . . . . ?
C3 C2 C7 C6 4.0(8) . . . . ?
C1 C2 C7 C6 -174.9(5) . . . . ?
C3 C2 C7 C8 -171.6(5) . . . . ?
C1 C2 C7 C8 9.5(8) . . . . ?
C6 C7 C8 C9 43.0(9) . . . . ?
C2 C7 C8 C9 -141.5(6) . . . . ?
C6 C7 C8 C13 -133.9(6) . . . . ?
C2 C7 C8 C13 41.6(8) . . . . ?
C13 C8 C9 C10 1.5(9) . . . . ?
C7 C8 C9 C10 -175.5(6) . . . . ?
C8 C9 C10 C11 0.3(10) . . . . ?
C9 C10 C11 C12 -2.2(9) . . . . ?
C9 C10 C11 C14 176.6(6) . . . . ?
C10 C11 C12 C13 2.4(9) . . . . ?
C14 C11 C12 C13 -176.5(6) . . . . ?
C11 C12 C13 C8 -0.5(9) . . . . ?
C9 C8 C13 C12 -1.4(9) . . . . ?
C7 C8 C13 C12 175.7(5) . . . . ?
C10 C11 C14 O3 35.3(8) . . . . ?
C12 C11 C14 O3 -145.8(6) . . . . ?
C20 C15 C16 C17 3.2(10) . . . . ?
O3 C15 C16 C17 -178.7(6) . . . . ?
C15 C16 C17 C18 2.8(10) . . . . ?
C15 C16 C17 C21 -173.9(6) . . . . ?
C16 C17 C18 C19 -5.7(9) . . . . ?
C21 C17 C18 C19 171.0(6) . . . . ?
C17 C18 C19 C20 2.7(8) . . . . ?
C17 C18 C19 C22 -173.3(5) . . . . ?
O3 C15 C20 C19 175.8(6) . . . . ?
C16 C15 C20 C19 -6.3(10) . . . . ?
C18 C19 C20 C15 3.3(9) . . . . ?
C22 C19 C20 C15 179.5(6) . . . . ?
C18 C17 C21 O5 5.6(10) . . . . ?
C16 C17 C21 O5 -177.8(6) . . . . ?
C18 C17 C21 O4 -160.5(6) . . . . ?
C16 C17 C21 O4 16.2(10) . . . . ?
C18 C17 C21 O4' 140.7(12) . . . . ?
C16 C17 C21 O4' -42.6(13) . . . . ?
C18 C19 C22 O6 -26.5(8) . . . . ?
C20 C19 C22 O6 157.4(5) . . . . ?
C18 C19 C22 O7 154.7(5) . . . . ?
C20 C19 C22 O7 -21.4(7) . . . . ?
O6 Cd2 C23 O8 -32.2(3) 2_655 . . . ?
O11 Cd2 C23 O8 151.9(3) 1_655 . . . ?
O1 Cd2 C23 O8 66.0(3) . . . . ?
O26 Cd2 C23 O8 -111.2(3) 2_656 . . . ?
O9 Cd2 C23 O8 -179.2(5) . . . . ?
O6 Cd2 C23 O9 147.0(2) 2_655 . . . ?
O11 Cd2 C23 O9 -28.9(3) 1_655 . . . ?
O1 Cd2 C23 O9 -114.8(3) . . . . ?
O8 Cd2 C23 O9 179.2(5) . . . . ?
O26 Cd2 C23 O9 68.0(3) 2_656 . . . ?
O8 C23 C24 C25 26.7(7) . . . . ?
O9 C23 C24 C25 -156.2(5) . . . . ?
O8 C23 C24 C29 -151.8(5) . . . . ?
O9 C23 C24 C29 25.4(7) . . . . ?
C29 C24 C25 C26 1.1(8) . . . . ?
C23 C24 C25 C26 -177.3(5) . . . . ?
C24 C25 C26 C27 2.1(7) . . . . ?
C24 C25 C26 C30 -175.9(4) . . . . ?
C25 C26 C27 C28 -3.6(8) . . . . ?
C30 C26 C27 C28 174.4(5) . . . . ?
C26 C27 C28 O12 -178.3(4) . . . . ?
C26 C27 C28 C29 1.9(8) . . . . ?
O12 C28 C29 C24 -178.6(5) . . . . ?
C27 C28 C29 C24 1.2(8) . . . . ?
C25 C24 C29 C28 -2.7(8) . . . . ?
C23 C24 C29 C28 175.7(5) . . . . ?
C25 C26 C30 O11 -161.3(5) . . . . ?
C27 C26 C30 O11 20.7(7) . . . . ?
C25 C26 C30 O10 20.1(7) . . . . ?
C27 C26 C30 O10 -157.9(5) . . . . ?
O12 C31 C32 C33 2.1(8) . . . . ?
O12 C31 C32 C37 -178.7(5) . . . . ?
C37 C32 C33 C34 2.2(9) . . . . ?
C31 C32 C33 C34 -178.7(6) . . . . ?
C32 C33 C34 C35 1.2(9) . . . . ?
C33 C34 C35 C36 -3.6(9) . . . . ?
C33 C34 C35 C38 -178.6(6) . . . . ?
C34 C35 C36 C37 2.9(9) . . . . ?
C38 C35 C36 C37 177.9(5) . . . . ?
C35 C36 C37 C32 0.3(9) . . . . ?
C33 C32 C37 C36 -2.9(8) . . . . ?
C31 C32 C37 C36 177.9(5) . . . . ?
C36 C35 C38 C39 -124.1(7) . . . . ?
C34 C35 C38 C39 50.6(9) . . . . ?
C36 C35 C38 C43 51.8(8) . . . . ?
C34 C35 C38 C43 -133.5(7) . . . . ?
C43 C38 C39 C40 -0.4(10) . . . . ?
C35 C38 C39 C40 175.6(6) . . . . ?
C38 C39 C40 C41 -2.4(11) . . . . ?
C39 C40 C41 C42 2.6(11) . . . . ?
C40 C41 C42 C43 0.0(11) . . . . ?
C39 C38 C43 C42 2.9(9) . . . . ?
C35 C38 C43 C42 -173.0(6) . . . . ?
C39 C38 C43 C44 -176.6(6) . . . . ?
C35 C38 C43 C44 7.5(10) . . . . ?
C41 C42 C43 C38 -2.8(10) . . . . ?
C41 C42 C43 C44 176.7(7) . . . . ?
C38 C43 C44 O14 -114.6(8) . . . . ?
C42 C43 C44 O14 65.9(9) . . . . ?
C38 C43 C44 O13 66.1(9) . . . . ?
C42 C43 C44 O13 -113.4(8) . . . . ?
O18 C46 C47 C48 -30.6(7) . . . . ?
O17 C46 C47 C48 152.7(5) . . . . ?
O18 C46 C47 C52 145.3(5) . . . . ?
O17 C46 C47 C52 -31.4(7) . . . . ?
C52 C47 C48 C49 -0.2(7) . . . . ?
C46 C47 C48 C49 175.7(4) . . . . ?
C47 C48 C49 O19 177.6(4) . . . . ?
C47 C48 C49 C50 -1.3(8) . . . . ?
C48 C49 C50 C51 1.9(8) . . . . ?
O19 C49 C50 C51 -176.9(5) . . . . ?
C49 C50 C51 C52 -1.1(8) . . . . ?
C49 C50 C51 C45 179.8(5) . . . . ?
O16 C45 C51 C50 -173.5(5) . . . . ?
O15 C45 C51 C50 5.3(7) . . . . ?
O16 C45 C51 C52 7.4(7) . . . . ?
O15 C45 C51 C52 -173.9(4) . . . . ?
C50 C51 C52 C47 -0.4(7) . . . . ?
C45 C51 C52 C47 178.8(4) . . . . ?
C48 C47 C52 C51 1.0(7) . . . . ?
C46 C47 C52 C51 -174.7(4) . . . . ?
O19 C53 C54 C59 -146.8(5) . . . . ?
O19 C53 C54 C55 33.4(7) . . . . ?
C59 C54 C55 C56 -0.5(8) . . . . ?
C53 C54 C55 C56 179.3(5) . . . . ?
C54 C55 C56 C57 -1.2(8) . . . . ?
C55 C56 C57 C58 0.4(8) . . . . ?
C55 C56 C57 C60 -176.8(5) . . . . ?
C56 C57 C58 C59 2.1(8) . . . . ?
C60 C57 C58 C59 179.1(5) . . . . ?
C55 C54 C59 C58 2.9(8) . . . . ?
C53 C54 C59 C58 -176.9(5) . . . . ?
C57 C58 C59 C54 -3.8(9) . . . . ?
C58 C57 C60 C61 -51.3(8) . . . . ?
C56 C57 C60 C61 125.7(6) . . . . ?
C58 C57 C60 C65 131.1(6) . . . . ?
C56 C57 C60 C65 -51.9(8) . . . . ?
C65 C60 C61 C62 -0.5(9) . . . . ?
C57 C60 C61 C62 -178.2(6) . . . . ?
C60 C61 C62 C63 2.6(10) . . . . ?
C61 C62 C63 C64 -2.7(10) . . . . ?
C62 C63 C64 C65 0.8(10) . . . . ?
C63 C64 C65 C60 1.3(9) . . . . ?
C63 C64 C65 C66 -176.3(5) . . . . ?
C61 C60 C65 C64 -1.4(8) . . . . ?
C57 C60 C65 C64 176.2(5) . . . . ?
C61 C60 C65 C66 176.1(5) . . . . ?
C57 C60 C65 C66 -6.3(8) . . . . ?
C64 C65 C66 O21 -44.1(8) . . . . ?
C60 C65 C66 O21 138.4(6) . . . . ?
C64 C65 C66 O20 134.9(6) . . . . ?
C60 C65 C66 O20 -42.7(8) . . . . ?
O17 Cd5 C67 O22 106.7(3) . . . . ?
O27 Cd5 C67 O22 3.7(4) 2_756 . . . ?
O21 Cd5 C67 O22 -94.7(3) 2_766 . . . ?
O20 Cd5 C67 O22 -152.8(3) 2_766 . . . ?
O23 Cd5 C67 O22 171.6(5) . . . . ?
C66 Cd5 C67 O22 -123.2(3) 2_766 . . . ?
O17 Cd5 C67 O23 -64.8(3) . . . . ?
O27 Cd5 C67 O23 -167.9(3) 2_756 . . . ?
O21 Cd5 C67 O23 93.7(3) 2_766 . . . ?
O22 Cd5 C67 O23 -171.6(5) . . . . ?
O20 Cd5 C67 O23 35.6(3) 2_766 . . . ?
C66 Cd5 C67 O23 65.2(3) 2_766 . . . ?
O22 C67 C68 C69 -86.7(7) . . . . ?
O23 C67 C68 C69 91.6(6) . . . . ?
O22 C67 C68 C73 97.7(6) . . . . ?
O23 C67 C68 C73 -83.9(7) . . . . ?
C73 C68 C69 C70 0.8(9) . . . . ?
C67 C68 C69 C70 -174.8(5) . . . . ?
C68 C69 C70 C71 -1.4(9) . . . . ?
C69 C70 C71 C72 -0.6(9) . . . . ?
C70 C71 C72 C73 3.2(8) . . . . ?
C69 C68 C73 C72 1.7(8) . . . . ?
C67 C68 C73 C72 177.1(5) . . . . ?
C69 C68 C73 C74 -177.5(5) . . . . ?
C67 C68 C73 C74 -2.0(8) . . . . ?
C71 C72 C73 C68 -3.7(8) . . . . ?
C71 C72 C73 C74 175.5(5) . . . . ?
C68 C73 C74 C75 -40.2(8) . . . . ?
C72 C73 C74 C75 140.6(6) . . . . ?
C68 C73 C74 C79 138.7(6) . . . . ?
C72 C73 C74 C79 -40.5(8) . . . . ?
C79 C74 C75 C76 -3.3(8) . . . . ?
C73 C74 C75 C76 175.6(5) . . . . ?
C74 C75 C76 C77 3.2(8) . . . . ?
C75 C76 C77 C78 -1.2(8) . . . . ?
C75 C76 C77 C80 -178.5(5) . . . . ?
C76 C77 C78 C79 -0.4(8) . . . . ?
C80 C77 C78 C79 176.7(5) . . . . ?
C77 C78 C79 C74 0.2(9) . . . . ?
C75 C74 C79 C78 1.6(8) . . . . ?
C73 C74 C79 C78 -177.3(5) . . . . ?
C78 C77 C80 O24 124.3(6) . . . . ?
C76 C77 C80 O24 -58.6(6) . . . . ?
O24 C81 C82 C83 178.7(5) . . . . ?
C86 C81 C82 C83 -2.8(8) . . . . ?
C81 C82 C83 C84 -2.9(8) . . . . ?
C81 C82 C83 C88 173.4(5) . . . . ?
C82 C83 C84 C85 5.4(7) . . . . ?
C88 C83 C84 C85 -170.8(4) . . . . ?
C83 C84 C85 C86 -2.3(7) . . . . ?
C83 C84 C85 C87 175.9(4) . . . . ?
C84 C85 C86 C81 -3.2(7) . . . . ?
C87 C85 C86 C81 178.5(5) . . . . ?
O24 C81 C86 C85 -175.6(5) . . . . ?
C82 C81 C86 C85 5.8(8) . . . . ?
C86 C85 C87 O25 16.9(7) . . . . ?
C84 C85 C87 O25 -161.4(5) . . . . ?
C86 C85 C87 O26 -160.6(5) . . . . ?
C84 C85 C87 O26 21.1(7) . . . . ?
C84 C83 C88 O28 -171.4(5) . . . . ?
C82 C83 C88 O28 12.3(7) . . . . ?
C84 C83 C88 O27 10.7(7) . . . . ?
C82 C83 C88 O27 -165.6(4) . . . . ?
N1 C91 C92 C93 1.9(10) . . . . ?
C91 C92 C93 C94 -3.1(9) . . . . ?
C91 C92 C93 C93 178.5(7) . . . 2_565 ?
C92 C93 C94 C95 3.2(10) . . . . ?
C93 C93 C94 C95 -178.5(7) 2_565 . . . ?
C93 C94 C95 N1 -1.9(11) . . . . ?
C92 C91 N1 C95 -0.5(10) . . . . ?
C92 C91 N1 C90 -173.7(6) . . . . ?
C94 C95 N1 C91 0.4(10) . . . . ?
C94 C95 N1 C90 173.9(7) . . . . ?
C89 C90 N1 C91 -123.9(8) . . . . ?
C89 C90 N1 C95 62.9(9) . . . . ?
O2 C1 O1 Cd2 31.1(7) . . . . ?
C2 C1 O1 Cd2 -146.0(4) . . . . ?
O6 Cd2 O1 C1 -84.1(4) 2_655 . . . ?
O11 Cd2 O1 C1 44.2(4) 1_655 . . . ?
O8 Cd2 O1 C1 176.5(4) . . . . ?
O9 Cd2 O1 C1 124.8(4) . . . . ?
C23 Cd2 O1 C1 152.0(4) . . . . ?
O1 C1 O2 Cd1 19.8(8) . . . . ?
C2 C1 O2 Cd1 -163.1(3) . . . . ?
O7 Cd1 O2 C1 43.4(5) 2_655 . . . ?
O5 Cd1 O2 C1 -172.9(5) 2_755 . . . ?
O3W Cd1 O2 C1 -22.1(7) . . . . ?
O4 Cd1 O2 C1 129.0(5) 2_755 . . . ?
O4' Cd1 O2 C1 138.2(7) 2_755 . . . ?
O10 Cd1 O2 C1 -86.8(5) 1_655 . . . ?
C21 Cd1 O2 C1 160.3(5) 2_755 . . . ?
C20 C15 O3 C14 -8.5(10) . . . . ?
C16 C15 O3 C14 173.4(6) . . . . ?
C11 C14 O3 C15 -165.7(6) . . . . ?
O5 C21 O4 Cd1 13.9(7) . . . 2_755 ?
O4' C21 O4 Cd1 -77.5(10) . . . 2_755 ?
C17 C21 O4 Cd1 180.0(5) . . . 2_755 ?
O5 C21 O4' Cd1 -39.1(9) . . . 2_755 ?
O4 C21 O4' Cd1 75.2(7) . . . 2_755 ?
C17 C21 O4' Cd1 -179.4(6) . . . 2_755 ?
O4 C21 O5 Cd1 -14.6(7) . . . 2_755 ?
O4' C21 O5 Cd1 42.3(11) . . . 2_755 ?
C17 C21 O5 Cd1 179.8(6) . . . 2_755 ?
O7 C22 O6 Cd2 -82.1(7) . . . 2_655 ?
C19 C22 O6 Cd2 99.1(6) . . . 2_655 ?
O6 C22 O7 Cd1 -7.1(6) . . . 2_655 ?
C19 C22 O7 Cd1 171.7(4) . . . 2_655 ?
O9 C23 O8 Cd2 -0.9(5) . . . . ?
C24 C23 O8 Cd2 176.2(4) . . . . ?
O6 Cd2 O8 C23 153.1(3) 2_655 . . . ?
O11 Cd2 O8 C23 -36.9(4) 1_655 . . . ?
O1 Cd2 O8 C23 -117.7(3) . . . . ?
O26 Cd2 O8 C23 67.6(3) 2_656 . . . ?
O9 Cd2 O8 C23 0.4(3) . . . . ?
O8 C23 O9 Cd3 -94.3(5) . . . . ?
C24 C23 O9 Cd3 88.7(5) . . . . ?
Cd2 C23 O9 Cd3 -95.0(3) . . . . ?
O8 C23 O9 Cd2 0.8(5) . . . . ?
C24 C23 O9 Cd2 -176.2(4) . . . . ?
O15 Cd3 O9 C23 -170.3(4) . . . . ?
O1W Cd3 O9 C23 21.3(6) . . . . ?
O18 Cd3 O9 C23 -89.2(4) 1_455 . . . ?
O26 Cd3 O9 C23 65.5(4) 2_656 . . . ?
O17 Cd3 O9 C23 -33.9(4) 1_455 . . . ?
C46 Cd3 O9 C23 -62.4(4) 1_455 . . . ?
O15 Cd3 O9 Cd2 100.01(13) . . . . ?
O1W Cd3 O9 Cd2 -68.4(3) . . . . ?
O18 Cd3 O9 Cd2 -178.89(13) 1_455 . . . ?
O26 Cd3 O9 Cd2 -24.13(11) 2_656 . . . ?
O17 Cd3 O9 Cd2 -123.55(12) 1_455 . . . ?
C46 Cd3 O9 Cd2 -152.08(14) 1_455 . . . ?
O6 Cd2 O9 C23 -50.7(4) 2_655 . . . ?
O11 Cd2 O9 C23 152.7(3) 1_655 . . . ?
O1 Cd2 O9 C23 74.3(3) . . . . ?
O8 Cd2 O9 C23 -0.4(3) . . . . ?
O26 Cd2 O9 C23 -106.2(3) 2_656 . . . ?
O6 Cd2 O9 Cd3 79.7(2) 2_655 . . . ?
O11 Cd2 O9 Cd3 -76.90(13) 1_655 . . . ?
O1 Cd2 O9 Cd3 -155.30(12) . . . . ?
O8 Cd2 O9 Cd3 129.96(17) . . . . ?
O26 Cd2 O9 Cd3 24.15(11) 2_656 . . . ?
C23 Cd2 O9 Cd3 130.4(3) . . . . ?
O11 C30 O10 Cd4 -94.5(5) . . . 1_455 ?
C26 C30 O10 Cd4 83.9(4) . . . 1_455 ?
O11 C30 O10 Cd1 80.4(5) . . . 1_455 ?
C26 C30 O10 Cd1 -101.2(4) . . . 1_455 ?
O10 C30 O11 Cd2 -3.0(6) . . . 1_455 ?
C26 C30 O11 Cd2 178.6(3) . . . 1_455 ?
C27 C28 O12 C31 154.5(5) . . . . ?
C29 C28 O12 C31 -25.7(7) . . . . ?
C32 C31 O12 C28 -160.2(4) . . . . ?
O16 C45 O15 Cd3 10.5(5) . . . . ?
C51 C45 O15 Cd3 -168.3(3) . . . . ?
O1W Cd3 O15 C45 74.2(3) . . . . ?
O18 Cd3 O15 C45 177.7(3) 1_455 . . . ?
O26 Cd3 O15 C45 -10.9(4) 2_656 . . . ?
O9 Cd3 O15 C45 -101.2(3) . . . . ?
O17 Cd3 O15 C45 155.4(3) 1_455 . . . ?
C46 Cd3 O15 C45 168.4(3) 1_455 . . . ?
O15 C45 O16 Cd4 -122.9(7) . . . . ?
C51 C45 O16 Cd4 55.9(10) . . . . ?
O25 Cd4 O16 C45 117.1(8) 2_656 . . . ?
O2W Cd4 O16 C45 29.1(8) . . . . ?
O28 Cd4 O16 C45 -90.3(8) 2_756 . . . ?
O27 Cd4 O16 C45 -62.5(8) 2_756 . . . ?
O10 Cd4 O16 C45 -151.0(8) 1_655 . . . ?
C88 Cd4 O16 C45 -73.8(8) 2_756 . . . ?
O18 C46 O17 Cd5 146.3(4) . . . . ?
C47 C46 O17 Cd5 -37.1(6) . . . . ?
Cd3 C46 O17 Cd5 144.8(4) 1_655 . . . ?
O18 C46 O17 Cd3 1.5(5) . . . 1_655 ?
C47 C46 O17 Cd3 178.1(4) . . . 1_655 ?
O27 Cd5 O17 C46 109.5(4) 2_756 . . . ?
O21 Cd5 O17 C46 -158.1(4) 2_766 . . . ?
O22 Cd5 O17 C46 12.9(4) . . . . ?
O20 Cd5 O17 C46 -128.4(4) 2_766 . . . ?
O23 Cd5 O17 C46 -41.6(4) . . . . ?
C66 Cd5 O17 C46 -137.6(4) 2_766 . . . ?
C67 Cd5 O17 C46 -16.4(4) . . . . ?
O27 Cd5 O17 Cd3 -120.3(2) 2_756 . . 1_655 ?
O21 Cd5 O17 Cd3 -27.9(3) 2_766 . . 1_655 ?
O22 Cd5 O17 Cd3 143.05(19) . . . 1_655 ?
O20 Cd5 O17 Cd3 1.8(2) 2_766 . . 1_655 ?
O23 Cd5 O17 Cd3 88.6(2) . . . 1_655 ?
C66 Cd5 O17 Cd3 -7.4(3) 2_766 . . 1_655 ?
C67 Cd5 O17 Cd3 113.8(2) . . . 1_655 ?
O17 C46 O18 Cd3 -1.5(5) . . . 1_655 ?
C47 C46 O18 Cd3 -178.1(4) . . . 1_655 ?
C48 C49 O19 C53 155.3(5) . . . . ?
C50 C49 O19 C53 -25.8(7) . . . . ?
C54 C53 O19 C49 -170.5(4) . . . . ?
O21 C66 O20 Cd5 -6.1(5) . . . 2_766 ?
C65 C66 O20 Cd5 175.0(5) . . . 2_766 ?
O20 C66 O21 Cd5 6.2(5) . . . 2_766 ?
C65 C66 O21 Cd5 -174.9(5) . . . 2_766 ?
O23 C67 O22 Cd5 8.4(5) . . . . ?
C68 C67 O22 Cd5 -173.3(4) . . . . ?
O17 Cd5 O22 C67 -83.7(3) . . . . ?
O27 Cd5 O22 C67 -176.9(3) 2_756 . . . ?
O21 Cd5 O22 C67 91.0(3) 2_766 . . . ?
O20 Cd5 O22 C67 36.5(4) 2_766 . . . ?
O23 Cd5 O22 C67 -4.8(3) . . . . ?
C66 Cd5 O22 C67 67.2(3) 2_766 . . . ?
O22 C67 O23 Cd5 -8.3(5) . . . . ?
C68 C67 O23 Cd5 173.3(4) . . . . ?
O17 Cd5 O23 C67 120.1(3) . . . . ?
O27 Cd5 O23 C67 20.9(5) 2_756 . . . ?
O21 Cd5 O23 C67 -92.0(3) 2_766 . . . ?
O22 Cd5 O23 C67 4.8(3) . . . . ?
O20 Cd5 O23 C67 -146.7(3) 2_766 . . . ?
C66 Cd5 O23 C67 -119.0(3) 2_766 . . . ?
C82 C81 O24 C80 -3.4(8) . . . . ?
C86 C81 O24 C80 178.1(5) . . . . ?
C77 C80 O24 C81 175.3(5) . . . . ?
O26 C87 O25 Cd4 -4.3(6) . . . 2_656 ?
C85 C87 O25 Cd4 178.3(4) . . . 2_656 ?
O25 C87 O26 Cd3 94.8(7) . . . 2_656 ?
C85 C87 O26 Cd3 -87.7(7) . . . 2_656 ?
O25 C87 O26 Cd2 -95.4(5) . . . 2_656 ?
C85 C87 O26 Cd2 82.1(5) . . . 2_656 ?
O28 C88 O27 Cd5 -128.7(4) . . . 2_756 ?
C83 C88 O27 Cd5 49.2(5) . . . 2_756 ?
Cd4 C88 O27 Cd5 -135.5(3) 2_756 . . 2_756 ?
O28 C88 O27 Cd4 6.9(5) . . . 2_756 ?
C83 C88 O27 Cd4 -175.2(4) . . . 2_756 ?
O27 C88 O28 Cd4 -7.0(5) . . . 2_756 ?
C83 C88 O28 Cd4 175.1(4) . . . 2_756 ?

_diffrn_measured_fraction_theta_max 0.943
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.941
_refine_diff_density_max         1.231
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.128
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound-7
_database_code_depnum_ccdc_archive 'CCDC 1938089'
loop_
_audit_author_name
_audit_author_address
'Wei-Qiu Kan'
;huaiyin normal university
China
;
_audit_update_record             
;
2019-07-03 deposited with the CCDC.	2019-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H24 N O7,1.25(H2 O)'
_chemical_formula_sum            'C29 H26.50 N O8.25'
_chemical_formula_weight         521.01

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.496(2)
_cell_length_b                   14.212(2)
_cell_length_c                   25.162(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.091(5)
_cell_angle_gamma                90
_cell_volume                     5103.7(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7374
_cell_measurement_theta_min      2.2754
_cell_measurement_theta_max      26.4253

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_F_000             2188
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.100
_shelx_estimated_absorpt_T_min   0.974
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_process_details   
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            29447
_diffrn_reflns_av_unetI/netI     0.0800
_diffrn_reflns_av_R_equivalents  0.0983
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.444
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             4571
_reflns_number_gt                3078
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_cell_refinement       
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_reduction        
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0712P)²+18.2656P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4571
_refine_ls_number_parameters     407
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0770
_refine_ls_wR_factor_ref         0.2072
_refine_ls_wR_factor_gt          0.1819
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.000
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8252(2) 0.3584(3) 0.18205(13) 0.0357(9) Uani 1 1 d . . . . .
C2 C 0.7352(2) 0.3967(3) 0.14925(13) 0.0321(8) Uani 1 1 d . . . . .
C3 C 0.7042(3) 0.4836(3) 0.16366(14) 0.0363(9) Uani 1 1 d . . . . .
H3 H 0.7429 0.5199 0.1891 0.044 Uiso 1 1 calc R U . . .
C4 C 0.6158(3) 0.5178(3) 0.14070(15) 0.0422(10) Uani 1 1 d . . . . .
H4 H 0.5955 0.5763 0.1506 0.051 Uiso 1 1 calc R U . . .
C5 C 0.5589(3) 0.4627(3) 0.10265(17) 0.0502(11) Uani 1 1 d . . . . .
H5 H 0.4988 0.4831 0.0882 0.060 Uiso 1 1 calc R U . . .
C6 C 0.5909(2) 0.3780(3) 0.08627(16) 0.0495(12) Uani 1 1 d . . . . .
H6 H 0.5527 0.3434 0.0597 0.059 Uiso 1 1 calc R U . . .
C7 C 0.6794(2) 0.3429(3) 0.10854(14) 0.0366(9) Uani 1 1 d . . . . .
C8 C 0.7126(2) 0.2547(3) 0.08643(14) 0.0367(9) Uani 1 1 d . . . . .
C9 C 0.8049(2) 0.2461(3) 0.07707(13) 0.0359(9) Uani 1 1 d . . . . .
H9 H 0.8472 0.2952 0.0863 0.043 Uiso 1 1 calc R U . . .
C10 C 0.8334(2) 0.1647(3) 0.05402(14) 0.0388(10) Uani 1 1 d . . . . .
H10 H 0.8951 0.1597 0.0487 0.047 Uiso 1 1 calc R U . . .
C11 C 0.7719(2) 0.0904(3) 0.03874(14) 0.0388(9) Uani 1 1 d . . . . .
C12 C 0.6798(3) 0.0995(3) 0.04733(16) 0.0487(11) Uani 1 1 d . . . . .
H12 H 0.6372 0.0510 0.0371 0.058 Uiso 1 1 calc R U . . .
C13 C 0.6511(2) 0.1801(3) 0.07099(17) 0.0499(12) Uani 1 1 d . . . . .
H13 H 0.5895 0.1845 0.0767 0.060 Uiso 1 1 calc R U . . .
C14 C 0.8028(3) 0.0024(3) 0.01447(15) 0.0415(10) Uani 1 1 d . . . . .
H14A H 0.7575 -0.0158 -0.0169 0.050 Uiso 1 1 calc R U . . .
H14B H 0.8629 0.0120 0.0034 0.050 Uiso 1 1 calc R U . . .
C15 C 0.8401(2) -0.1568(3) 0.04308(13) 0.0343(9) Uani 1 1 d . . . . .
C16 C 0.8469(2) -0.2239(3) 0.08391(13) 0.0366(9) Uani 1 1 d . . . . .
H16 H 0.8314 -0.2071 0.1170 0.044 Uiso 1 1 calc R U . . .
C17 C 0.8759(2) -0.3144(3) 0.07651(13) 0.0344(9) Uani 1 1 d . . . . .
C18 C 0.9002(2) -0.3398(3) 0.02679(13) 0.0340(9) Uani 1 1 d . . . . .
H18 H 0.9203 -0.4006 0.0212 0.041 Uiso 1 1 calc R U . . .
C19 C 0.8939(2) -0.2731(3) -0.01393(12) 0.0314(8) Uani 1 1 d . . . . .
C20 C 0.8637(2) -0.1821(3) -0.00691(13) 0.0338(9) Uani 1 1 d . . . . .
H20 H 0.8592 -0.1385 -0.0348 0.041 Uiso 1 1 calc R U . . .
C21 C 0.9198(2) -0.3028(3) -0.06679(13) 0.0336(8) Uani 1 1 d . . . . .
C22 C 0.8805(3) -0.3838(4) 0.12151(15) 0.0442(11) Uani 1 1 d . . . . .
O1 O 0.90056(16) 0.4024(2) 0.17998(10) 0.0415(7) Uani 1 1 d . . . . .
O2 O 0.81958(19) 0.2884(2) 0.21112(10) 0.0462(7) Uani 1 1 d . . . . .
O3 O 0.81018(18) -0.0695(2) 0.05530(10) 0.0437(7) Uani 1 1 d . . . . .
O4 O 0.9084(2) -0.2351(2) -0.10350(10) 0.0497(8) Uani 1 1 d . . . . .
H4A H 0.9232 -0.2548 -0.1315 0.075 Uiso 1 1 calc R U . . .
O5 O 0.9490(2) -0.3789(2) -0.07420(11) 0.0589(9) Uani 1 1 d . . . . .
O6 O 0.89580(18) -0.4699(2) 0.10745(10) 0.0494(8) Uani 1 1 d . . . . .
H6A H 0.8976 -0.5048 0.1336 0.074 Uiso 1 1 calc R U . . .
O7 O 0.8691(2) -0.3596(3) 0.16652(11) 0.0689(10) Uani 1 1 d D . . . .
O2W O 0.9607(10) 0.7186(9) 0.2677(5) 0.090(6) Uani 0.246(3) 1 d . U P A 1
C23 C 0.5661(4) 0.3933(3) 0.2493(2) 0.039(2) Uani 0.491(6) 1 d G . P A 1
H23 H 0.5343 0.3428 0.2310 0.047 Uiso 0.491(6) 1 calc R U P A 1
C24 C 0.5212(3) 0.4794(3) 0.2508(2) 0.026(3) Uani 0.491(6) 1 d G . P A 1
C25 C 0.5688(4) 0.5549(3) 0.2782(2) 0.032(2) Uani 0.491(6) 1 d G . P A 1
H25 H 0.5388 0.6125 0.2792 0.039 Uiso 0.491(6) 1 calc R U P A 1
C26 C 0.6611(4) 0.5442(3) 0.30400(19) 0.034(2) Uani 0.491(6) 1 d DG . P A 1
H26 H 0.6929 0.5947 0.3223 0.041 Uiso 0.491(6) 1 calc R U P A 1
N1 N 0.7059(3) 0.4580(4) 0.3024(2) 0.043(2) Uani 0.491(6) 1 d DG . P A 1
C27 C 0.6584(4) 0.3826(3) 0.2751(2) 0.043(3) Uani 0.491(6) 1 d G U P A 1
H27 H 0.6884 0.3249 0.2741 0.051 Uiso 0.491(6) 1 calc R U P A 1
C28 C 0.8040(6) 0.4457(8) 0.3318(4) 0.063(3) Uani 0.491(6) 1 d D . P A 1
H28A H 0.8236 0.3810 0.3287 0.076 Uiso 0.491(6) 1 calc R U P A 1
H28B H 0.8071 0.4601 0.3698 0.076 Uiso 0.491(6) 1 calc R U P A 1
C29 C 0.8710(17) 0.514(2) 0.3066(7) 0.080(7) Uani 0.491(6) 1 d . . P A 1
H29A H 0.9342 0.5064 0.3255 0.120 Uiso 0.491(6) 1 calc R U P A 1
H29B H 0.8514 0.5778 0.3099 0.120 Uiso 0.491(6) 1 calc R U P A 1
H29C H 0.8682 0.4988 0.2692 0.120 Uiso 0.491(6) 1 calc R U P A 1
C30 C 0.7346(4) 0.4243(4) 0.2963(2) 0.053(4) Uani 0.509(6) 1 d G . P A 2
H30 H 0.7753 0.3736 0.2967 0.063 Uiso 0.509(6) 1 calc R U P A 2
C31 C 0.6394(4) 0.4125(3) 0.2771(2) 0.037(3) Uani 0.509(6) 1 d G U P A 2
H31 H 0.6164 0.3540 0.2647 0.045 Uiso 0.509(6) 1 calc R U P A 2
C32 C 0.5786(3) 0.4883(4) 0.2764(2) 0.0302(18) Uani 0.509(6) 1 d G . P A 2
C33 C 0.6130(3) 0.5759(3) 0.2949(2) 0.030(2) Uani 0.509(6) 1 d G . P A 2
H33 H 0.5723 0.6266 0.2944 0.036 Uiso 0.509(6) 1 calc R U P A 2
C34 C 0.7082(3) 0.5876(3) 0.3141(2) 0.040(2) Uani 0.509(6) 1 d G . P A 2
H34 H 0.7312 0.6462 0.3265 0.048 Uiso 0.509(6) 1 calc R U P A 2
N2 N 0.7690(3) 0.5118(4) 0.31479(19) 0.044(2) Uani 0.509(6) 1 d G . P A 2
C35 C 0.8714(14) 0.5260(18) 0.3274(6) 0.062(5) Uani 0.509(6) 1 d . . P A 2
H35A H 0.9029 0.4689 0.3194 0.075 Uiso 0.509(6) 1 calc R U P A 2
H35B H 0.8899 0.5390 0.3657 0.075 Uiso 0.509(6) 1 calc R U P A 2
C36 C 0.9019(7) 0.6075(17) 0.2949(5) 0.138(9) Uani 0.509(6) 1 d . . P A 2
H36A H 0.9686 0.6150 0.3038 0.207 Uiso 0.509(6) 1 calc R U P A 2
H36B H 0.8718 0.6644 0.3034 0.207 Uiso 0.509(6) 1 calc R U P A 2
H36C H 0.8844 0.5944 0.2571 0.207 Uiso 0.509(6) 1 calc R U P A 2
O1W O 1.04605(19) 0.2703(2) 0.19618(9) 0.0400(7) Uani 1 1 d D . . . .
H1A H 1.086(2) 0.273(3) 0.2275(10) 0.060 Uiso 1 1 d D U . . .
H1B H 1.008(2) 0.320(2) 0.1951(15) 0.060 Uiso 1 1 d D U . . .


_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
C1 O2 1.245(5) . ?
C1 O1 1.268(4) . ?
C1 C2 1.516(5) . ?
C2 C3 1.385(5) . ?
C2 C7 1.414(5) . ?
C3 C4 1.397(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.379(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.398(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.487(5) . ?
C8 C13 1.396(6) . ?
C8 C9 1.404(5) . ?
C9 C10 1.389(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.392(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.395(5) . ?
C11 C14 1.495(5) . ?
C12 C13 1.388(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O3 1.439(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 O3 1.367(5) . ?
C15 C16 1.392(5) . ?
C15 C20 1.407(4) . ?
C16 C17 1.377(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.405(5) . ?
C17 C22 1.494(5) . ?
C18 C19 1.387(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.386(5) . ?
C19 C21 1.504(4) . ?
C20 H20 0.9300 . ?
C21 O5 1.189(4) . ?
C21 O4 1.323(4) . ?
C22 O7 1.222(5) . ?
C22 O6 1.304(5) . ?
O4 H4A 0.8200 . ?
O6 H6A 0.8200 . ?
O2W O2W 1.56(3) 2_755 ?
C23 C24 1.3900 . ?
C23 C27 1.3900 . ?
C23 C24 1.761(6) 2_655 ?
C23 C23 1.922(10) 2_655 ?
C23 H23 0.9300 . ?
C24 C24 0.610(8) 2_655 ?
C24 C25 1.3900 . ?
C24 C25 1.747(8) 2_655 ?
C24 C23 1.761(6) 2_655 ?
C25 C26 1.3900 . ?
C25 C24 1.747(7) 2_655 ?
C25 H25 0.9300 . ?
C26 N1 1.3900 . ?
C26 H26 0.9300 . ?
N1 C27 1.3900 . ?
N1 C28 1.492(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.58(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.3900 . ?
C30 N2 1.3900 . ?
C30 H30 0.9300 . ?
C31 C32 1.3900 . ?
C31 H31 0.9300 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C33 H33 0.9300 . ?
C34 N2 1.3900 . ?
C34 H34 0.9300 . ?
N2 C35 1.48(2) . ?
C35 C36 1.53(3) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
O1W H1A 0.892(10) . ?
O1W H1B 0.892(10) . ?

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
O2 C1 O1 124.3(3) . . ?
O2 C1 C2 117.9(3) . . ?
O1 C1 C2 117.7(3) . . ?
C3 C2 C7 120.0(3) . . ?
C3 C2 C1 117.8(3) . . ?
C7 C2 C1 121.9(3) . . ?
C2 C3 C4 121.3(4) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 118.6(4) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C6 C5 C4 120.5(4) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 121.6(4) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C6 C7 C2 117.8(4) . . ?
C6 C7 C8 119.1(3) . . ?
C2 C7 C8 123.0(3) . . ?
C13 C8 C9 118.0(3) . . ?
C13 C8 C7 120.7(3) . . ?
C9 C8 C7 121.1(3) . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 121.6(3) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C12 118.1(4) . . ?
C10 C11 C14 121.6(3) . . ?
C12 C11 C14 120.3(4) . . ?
C13 C12 C11 120.6(4) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C8 121.4(3) . . ?
C12 C13 H13 119.3 . . ?
C8 C13 H13 119.3 . . ?
O3 C14 C11 107.0(3) . . ?
O3 C14 H14A 110.3 . . ?
C11 C14 H14A 110.3 . . ?
O3 C14 H14B 110.3 . . ?
C11 C14 H14B 110.3 . . ?
H14A C14 H14B 108.6 . . ?
O3 C15 C16 116.1(3) . . ?
O3 C15 C20 124.7(4) . . ?
C16 C15 C20 119.2(4) . . ?
C17 C16 C15 121.6(3) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C18 119.4(3) . . ?
C16 C17 C22 119.2(3) . . ?
C18 C17 C22 121.4(4) . . ?
C19 C18 C17 119.2(4) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C20 C19 C18 121.7(3) . . ?
C20 C19 C21 120.5(3) . . ?
C18 C19 C21 117.8(3) . . ?
C19 C20 C15 119.0(3) . . ?
C19 C20 H20 120.5 . . ?
C15 C20 H20 120.5 . . ?
O5 C21 O4 123.8(3) . . ?
O5 C21 C19 123.0(3) . . ?
O4 C21 C19 113.2(3) . . ?
O7 C22 O6 124.9(4) . . ?
O7 C22 C17 121.5(5) . . ?
O6 C22 C17 113.6(3) . . ?
C15 O3 C14 118.0(3) . . ?
C21 O4 H4A 109.5 . . ?
C22 O6 H6A 109.5 . . ?
C24 C23 C27 120.0 . . ?
C27 C23 C24 135.3(3) . 2_655 ?
C24 C23 C23 61.78(17) . 2_655 ?
C27 C23 C23 150.8(5) . 2_655 ?
C24 C23 H23 120.0 . . ?
C27 C23 H23 120.0 . . ?
C24 C23 H23 104.0 2_655 . ?
C23 C23 H23 66.4 2_655 . ?
C24 C24 C25 116.2(8) 2_655 . ?
C24 C24 C23 118.00(11) 2_655 . ?
C25 C24 C23 120.0 . . ?
C24 C24 C25 45.6(5) 2_655 2_655 ?
C25 C24 C25 90.1(3) . 2_655 ?
C23 C24 C25 148.0(4) . 2_655 ?
C25 C24 C23 146.2(5) . 2_655 ?
C23 C24 C23 74.1(3) . 2_655 ?
C25 C24 C23 86.7(4) 2_655 2_655 ?
C24 C25 C26 120.0 . . ?
C26 C25 C24 135.70(17) . 2_655 ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 103.5 2_655 . ?
N1 C26 C25 120.0 . . ?
N1 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 N1 C26 120.0 . . ?
C27 N1 C28 120.0(5) . . ?
C26 N1 C28 119.9(5) . . ?
N1 C27 C23 120.0 . . ?
N1 C27 H27 120.0 . . ?
C23 C27 H27 120.0 . . ?
N1 C28 C29 109.2(10) . . ?
N1 C28 H28A 109.8 . . ?
C29 C28 H28A 109.8 . . ?
N1 C28 H28B 109.8 . . ?
C29 C28 H28B 109.8 . . ?
H28A C28 H28B 108.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 N2 120.0 . . ?
C31 C30 H30 120.0 . . ?
N2 C30 H30 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C33 C32 C31 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
N2 C34 C33 120.0 . . ?
N2 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 N2 C30 120.0 . . ?
C34 N2 C35 120.5(10) . . ?
C30 N2 C35 118.9(10) . . ?
N2 C35 C36 111.3(13) . . ?
N2 C35 H35A 109.4 . . ?
C36 C35 H35A 109.4 . . ?
N2 C35 H35B 109.4 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
H1A O1W H1B 107.4(16) . . ?

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
O2 C1 C2 C3 111.2(4) . . . . ?
O1 C1 C2 C3 -65.6(4) . . . . ?
O2 C1 C2 C7 -62.9(4) . . . . ?
O1 C1 C2 C7 120.3(4) . . . . ?
C7 C2 C3 C4 3.4(5) . . . . ?
C1 C2 C3 C4 -170.8(3) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
C3 C4 C5 C6 -2.9(6) . . . . ?
C4 C5 C6 C7 2.6(6) . . . . ?
C5 C6 C7 C2 0.8(6) . . . . ?
C5 C6 C7 C8 -175.6(4) . . . . ?
C3 C2 C7 C6 -3.7(5) . . . . ?
C1 C2 C7 C6 170.3(3) . . . . ?
C3 C2 C7 C8 172.6(3) . . . . ?
C1 C2 C7 C8 -13.5(5) . . . . ?
C6 C7 C8 C13 -38.8(6) . . . . ?
C2 C7 C8 C13 145.0(4) . . . . ?
C6 C7 C8 C9 136.9(4) . . . . ?
C2 C7 C8 C9 -39.3(5) . . . . ?
C13 C8 C9 C10 -1.2(6) . . . . ?
C7 C8 C9 C10 -177.0(3) . . . . ?
C8 C9 C10 C11 1.1(6) . . . . ?
C9 C10 C11 C12 -0.2(6) . . . . ?
C9 C10 C11 C14 -179.3(3) . . . . ?
C10 C11 C12 C13 -0.7(6) . . . . ?
C14 C11 C12 C13 178.5(4) . . . . ?
C11 C12 C13 C8 0.6(7) . . . . ?
C9 C8 C13 C12 0.3(6) . . . . ?
C7 C8 C13 C12 176.1(4) . . . . ?
C10 C11 C14 O3 106.0(4) . . . . ?
C12 C11 C14 O3 -73.2(4) . . . . ?
O3 C15 C16 C17 179.8(3) . . . . ?
C20 C15 C16 C17 -0.2(5) . . . . ?
C15 C16 C17 C18 0.7(5) . . . . ?
C15 C16 C17 C22 -179.1(3) . . . . ?
C16 C17 C18 C19 -0.4(5) . . . . ?
C22 C17 C18 C19 179.3(3) . . . . ?
C17 C18 C19 C20 -0.3(5) . . . . ?
C17 C18 C19 C21 -179.5(3) . . . . ?
C18 C19 C20 C15 0.8(5) . . . . ?
C21 C19 C20 C15 180.0(3) . . . . ?
O3 C15 C20 C19 179.5(3) . . . . ?
C16 C15 C20 C19 -0.5(5) . . . . ?
C20 C19 C21 O5 177.4(4) . . . . ?
C18 C19 C21 O5 -3.4(5) . . . . ?
C20 C19 C21 O4 -1.4(5) . . . . ?
C18 C19 C21 O4 177.9(3) . . . . ?
C16 C17 C22 O7 -8.2(5) . . . . ?
C18 C17 C22 O7 172.1(3) . . . . ?
C16 C17 C22 O6 170.8(3) . . . . ?
C18 C17 C22 O6 -9.0(5) . . . . ?
C16 C15 O3 C14 179.5(3) . . . . ?
C20 C15 O3 C14 -0.5(5) . . . . ?
C11 C14 O3 C15 -178.3(3) . . . . ?
C27 C23 C24 C24 -152.1(17) . . . 2_655 ?
C23 C23 C24 C24 -5.6(12) 2_655 . . 2_655 ?
C27 C23 C24 C25 0.0 . . . . ?
C24 C23 C24 C25 152.1(17) 2_655 . . . ?
C23 C23 C24 C25 146.5(5) 2_655 . . . ?
C27 C23 C24 C25 158.0(12) . . . 2_655 ?
C24 C23 C24 C25 -49.8(9) 2_655 . . 2_655 ?
C23 C23 C24 C25 -55.5(10) 2_655 . . 2_655 ?
C27 C23 C24 C23 -146.5(5) . . . 2_655 ?
C24 C23 C24 C23 5.6(12) 2_655 . . 2_655 ?
C24 C24 C25 C26 152.6(14) 2_655 . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C25 C24 C25 C26 -168.6(7) 2_655 . . . ?
C23 C24 C25 C26 107.2(7) 2_655 . . . ?
C23 C24 C25 C24 -152.6(14) . . . 2_655 ?
C25 C24 C25 C24 38.8(8) 2_655 . . 2_655 ?
C23 C24 C25 C24 -45.4(11) 2_655 . . 2_655 ?
C24 C25 C26 N1 0.0 . . . . ?
C24 C25 C26 N1 11.9(7) 2_655 . . . ?
C25 C26 N1 C27 0.0 . . . . ?
C25 C26 N1 C28 -177.8(7) . . . . ?
C26 N1 C27 C23 0.0 . . . . ?
C28 N1 C27 C23 177.8(7) . . . . ?
C24 C23 C27 N1 0.0 . . . . ?
C24 C23 C27 N1 -11.7(6) 2_655 . . . ?
C23 C23 C27 N1 -85.0(4) 2_655 . . . ?
C27 N1 C28 C29 118.9(10) . . . . ?
C26 N1 C28 C29 -63.2(11) . . . . ?
N2 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 N2 0.0 . . . . ?
C33 C34 N2 C30 0.0 . . . . ?
C33 C34 N2 C35 171.0(8) . . . . ?
C31 C30 N2 C34 0.0 . . . . ?
C31 C30 N2 C35 -171.1(9) . . . . ?
C34 N2 C35 C36 -48.1(15) . . . . ?
C30 N2 C35 C36 123.0(13) . . . . ?

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
O4 H4A O1W 0.82 1.78 2.581(3) 167.2 5_755
O6 H6A O1 0.82 1.76 2.566(4) 168.6 1_545
C23 H23 O2W 0.93 2.33 2.993(13) 127.5 3_445
C23 H23 O2W 0.93 1.77 2.537(13) 138.3 4_645
C28 H28A O1W 0.97 2.62 3.461(8) 145.4 2_755
C28 H28B O5 0.97 2.56 3.029(8) 110.1 6_556
C30 H30 O2 0.93 2.65 3.280(5) 126.0 .
O1W H1A O2 0.892(10) 1.891(12) 2.777(4) 172(4) 2_755
O1W H1B O1 0.892(10) 1.933(14) 2.800(4) 163(4) .

_refine_diff_density_max         0.522
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.064

_shelxl_version_number           2013-4

