# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_111
_database_code_depnum_ccdc_archive 'CCDC 1978663'
loop_
_audit_author_name
_audit_author_address
'Xianglong Qu'
;Tongji university
China
;
_audit_update_record             
;
2020-01-18 deposited with the CCDC.	2020-06-12 downloaded from the CCDC.
;
_audit_creation_date             2018-10-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H11 N O9 Zn2'
_chemical_formula_sum            'C21 H11 N O9 Zn2'
_chemical_formula_weight         552.05
_chemical_melting_point          ?
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.6058(5)
_cell_length_b                   13.9766(5)
_cell_length_c                   8.8938(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.9430(10)
_cell_angle_gamma                90
_cell_volume                     1929.45(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.515
_cell_measurement_theta_min      3.002
_shelx_estimated_absorpt_T_max   0.701
_shelx_estimated_absorpt_T_min   0.557
_exptl_absorpt_coefficient_mu    2.546
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1096 before and 0.0573 after correction.
The Ratio of minimum to maximum transmission is 0.7697.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            30195
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.559
_diffrn_reflns_theta_min         2.915
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3537
_reflns_number_total             4456
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4456
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0415P)²+2.1177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0880
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O5B) = Uanis(O5A) = Uanis(O6A) = Uanis(O6B)
3. Others
 Sof(O6B)=Sof(O5B)=1-FVAR(1)
 Sof(O6A)=Sof(O5A)=FVAR(1)
4.a Rotating group:
 O9(H9A,H9B)
4.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C10(H10), C18(H18), C13(H13), C3(H3), C4(H4), C12(H12), C15(H15),
 C16(H16)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Zn1 Zn 1.20325(2) 0.46888(2) 1.68679(3) 0.01824(9) Uani 1 1 d . . . . .
Zn2 Zn 1.22524(2) 0.46245(2) 1.18494(4) 0.02456(10) Uani 1 1 d . . . . .
O4 O 0.84008(14) 0.52120(14) 1.1126(2) 0.0288(5) Uani 1 1 d . . . . .
O3 O 0.86649(13) 0.44718(14) 0.9061(2) 0.0260(4) Uani 1 1 d . . . . .
O1 O 1.10953(13) 0.39950(16) 1.5700(2) 0.0321(5) Uani 1 1 d . . . . .
O8 O 0.27402(12) 0.30400(15) 0.8305(2) 0.0281(5) Uani 1 1 d . . . . .
O7 O 0.32305(13) 0.43163(16) 0.7199(3) 0.0331(5) Uani 1 1 d . . . . .
O2 O 1.18574(13) 0.43409(16) 1.3857(2) 0.0307(5) Uani 1 1 d . . . . .
N1 N 0.78245(14) 0.10384(15) 0.8961(2) 0.0178(4) Uani 1 1 d . . . . .
O6B O 0.6990(5) 0.4050(6) 0.7242(10) 0.0511(10) Uani 0.512(9) 1 d . . P A 2
O9 O 1.21789(16) 0.32717(15) 1.1137(3) 0.0389(6) Uani 1 1 d . . . . .
H9A H 1.246101 0.320766 1.036229 0.058 Uiso 1 1 d GR . . . .
H9B H 1.165770 0.313445 1.079632 0.058 Uiso 1 1 d GR . . . .
C6 C 0.92688(16) 0.38146(18) 1.1398(3) 0.0164(5) Uani 1 1 d . . . . .
C5 C 0.90940(16) 0.28299(18) 1.1378(3) 0.0154(5) Uani 1 1 d . . . . .
C17 C 0.42621(17) 0.3279(2) 0.8437(3) 0.0241(6) Uani 1 1 d . . . . .
C1 C 1.11983(17) 0.39898(18) 1.4326(3) 0.0182(5) Uani 1 1 d . . . . .
C7 C 0.99620(17) 0.41717(18) 1.2345(3) 0.0193(5) Uani 1 1 d . . . . .
H7 H 1.007407 0.482530 1.235469 0.023 Uiso 1 1 calc R . . . .
C2 C 1.04861(16) 0.35721(19) 1.3270(3) 0.0184(5) Uani 1 1 d . . . . .
C8 C 0.87385(17) 0.45374(18) 1.0466(3) 0.0182(5) Uani 1 1 d . . . . .
C10 C 0.75383(16) 0.28054(19) 1.0202(3) 0.0183(5) Uani 1 1 d . . . . .
H10 H 0.744186 0.340384 1.060990 0.022 Uiso 1 1 calc R . . . .
C14 C 0.59715(17) 0.2703(2) 0.9105(3) 0.0232(6) Uani 1 1 d . . . . .
C19 C 0.57823(18) 0.3633(2) 0.8586(3) 0.0240(6) Uani 1 1 d . . . . .
C18 C 0.49257(18) 0.3912(2) 0.8258(3) 0.0266(6) Uani 1 1 d . . . . .
H18 H 0.479899 0.452975 0.791466 0.032 Uiso 1 1 calc R . . . .
C13 C 0.84620(16) 0.15040(18) 0.9789(3) 0.0171(5) Uani 1 1 d . . . . .
H13 H 0.900180 0.121692 0.993444 0.021 Uiso 1 1 calc R . . . .
C3 C 1.03127(17) 0.25997(18) 1.3273(3) 0.0211(6) Uani 1 1 d . . . . .
H3 H 1.065599 0.219103 1.390270 0.025 Uiso 1 1 calc R . . . .
C4 C 0.96264(17) 0.22411(19) 1.2334(3) 0.0200(6) Uani 1 1 d . . . . .
H4 H 0.951640 0.158719 1.233980 0.024 Uiso 1 1 calc R . . . .
C9 C 0.83540(16) 0.23915(17) 1.0438(3) 0.0158(5) Uani 1 1 d . . . . .
C12 C 0.70477(17) 0.14453(19) 0.8768(3) 0.0216(6) Uani 1 1 d . . . . .
H12 H 0.660412 0.111947 0.820586 0.026 Uiso 1 1 calc R . . . .
C11 C 0.68705(17) 0.23309(19) 0.9366(3) 0.0204(6) Uani 1 1 d . . . . .
C21 C 0.33487(18) 0.3560(2) 0.7977(3) 0.0235(6) Uani 1 1 d . . . . .
C15 C 0.52968(19) 0.2088(2) 0.9330(4) 0.0337(7) Uani 1 1 d . . . . .
H15 H 0.541822 0.147559 0.970175 0.040 Uiso 1 1 calc R . . . .
C16 C 0.44474(19) 0.2370(2) 0.9009(4) 0.0335(8) Uani 1 1 d . . . . .
H16 H 0.400304 0.195268 0.917693 0.040 Uiso 1 1 calc R . . . .
C20 C 0.6479(2) 0.4328(2) 0.8306(4) 0.0361(8) Uani 1 1 d . . . . .
O5B O 0.6618(5) 0.5082(6) 0.8869(10) 0.0511(10) Uani 0.512(9) 1 d . . P A 2
O6A O 0.6795(5) 0.4412(6) 0.7241(11) 0.0511(10) Uani 0.488(9) 1 d . . P A 1
O5A O 0.6688(5) 0.4881(6) 0.9537(10) 0.0511(10) Uani 0.488(9) 1 d . . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O4 1.977(2) 3_768 ?
Zn1 O1 1.9606(19) . ?
Zn1 O7 1.934(2) 1_656 ?
Zn1 N1 2.046(2) 2_757 ?
Zn2 O3 2.0152(19) 3_767 ?
Zn2 O2 1.988(2) . ?
Zn2 O6B 2.299(7) 3_767 ?
Zn2 O9 1.994(2) . ?
Zn2 C20 2.478(3) 3_767 ?
Zn2 O5B 1.979(6) 3_767 ?
Zn2 O6A 2.104(7) 3_767 ?
Zn2 O5A 2.270(7) 3_767 ?
O4 C8 1.255(3) . ?
O3 C8 1.246(3) . ?
O1 C1 1.249(3) . ?
O8 C21 1.254(3) . ?
O7 C21 1.266(3) . ?
O2 C1 1.250(3) . ?
N1 C13 1.343(3) . ?
N1 C12 1.334(3) . ?
O6B C20 1.356(9) . ?
C6 C5 1.403(4) . ?
C6 C7 1.393(4) . ?
C6 C8 1.500(4) . ?
C5 C4 1.394(4) . ?
C5 C9 1.486(3) . ?
C17 C18 1.384(4) . ?
C17 C21 1.494(4) . ?
C17 C16 1.388(4) . ?
C1 C2 1.498(4) . ?
C7 C2 1.381(4) . ?
C2 C3 1.386(4) . ?
C10 C9 1.394(4) . ?
C10 C11 1.385(4) . ?
C14 C19 1.400(4) . ?
C14 C11 1.492(4) . ?
C14 C15 1.390(4) . ?
C19 C18 1.394(4) . ?
C19 C20 1.498(4) . ?
C13 C9 1.386(4) . ?
C3 C4 1.382(4) . ?
C12 C11 1.386(4) . ?
C15 C16 1.384(4) . ?
C20 O5B 1.178(8) . ?
C20 O6A 1.118(9) . ?
C20 O5A 1.352(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
O4 Zn1 N1 108.72(9) 3_768 2_757 ?
O1 Zn1 O4 101.93(9) . 3_768 ?
O1 Zn1 N1 111.60(9) . 2_757 ?
O7 Zn1 O4 107.27(9) 1_656 3_768 ?
O7 Zn1 O1 127.17(10) 1_656 . ?
O7 Zn1 N1 99.40(9) 1_656 2_757 ?
O3 Zn2 O6B 87.4(2) 3_767 3_767 ?
O3 Zn2 C20 98.37(10) 3_767 3_767 ?
O3 Zn2 O6A 101.4(3) 3_767 3_767 ?
O3 Zn2 O5A 96.8(3) 3_767 3_767 ?
O2 Zn2 O3 102.27(9) . 3_767 ?
O2 Zn2 O6B 92.3(2) . 3_767 ?
O2 Zn2 O9 94.79(9) . . ?
O2 Zn2 C20 119.45(11) . 3_767 ?
O2 Zn2 O6A 93.1(3) . 3_767 ?
O2 Zn2 O5A 149.2(2) . 3_767 ?
O9 Zn2 O3 116.84(9) . 3_767 ?
O9 Zn2 O6B 152.4(2) . 3_767 ?
O9 Zn2 C20 124.25(11) . 3_767 ?
O9 Zn2 O6A 138.1(3) . 3_767 ?
O9 Zn2 O5A 97.9(2) . 3_767 ?
O5B Zn2 O2 134.5(3) 3_767 . ?
O5B Zn2 O9 96.7(2) 3_767 . ?
O5B Zn2 O5A 15.9(3) 3_767 3_767 ?
O6A Zn2 O6B 14.6(3) 3_767 3_767 ?
O6A Zn2 C20 26.7(3) 3_767 3_767 ?
O6A Zn2 O5A 59.3(3) 3_767 3_767 ?
O5A Zn2 O6B 64.4(3) 3_767 3_767 ?
O5A Zn2 C20 32.7(2) 3_767 3_767 ?
C8 O4 Zn1 132.37(18) . 3_768 ?
C8 O3 Zn2 110.17(17) . 3_767 ?
C1 O1 Zn1 110.90(17) . . ?
C21 O7 Zn1 113.07(19) . 1_454 ?
C1 O2 Zn2 136.08(18) . . ?
C13 N1 Zn1 122.83(17) . 2_747 ?
C12 N1 Zn1 118.57(17) . 2_747 ?
C12 N1 C13 118.4(2) . . ?
C20 O6B Zn2 80.9(4) . 3_767 ?
C5 C6 C8 123.9(2) . . ?
C7 C6 C5 119.8(2) . . ?
C7 C6 C8 116.2(2) . . ?
C6 C5 C9 123.4(2) . . ?
C4 C5 C6 117.9(2) . . ?
C4 C5 C9 118.6(2) . . ?
C18 C17 C21 120.3(3) . . ?
C18 C17 C16 119.8(3) . . ?
C16 C17 C21 119.9(3) . . ?
O1 C1 O2 121.2(2) . . ?
O1 C1 C2 117.0(2) . . ?
O2 C1 C2 121.8(2) . . ?
C2 C7 C6 121.2(2) . . ?
C7 C2 C1 119.5(2) . . ?
C7 C2 C3 119.5(2) . . ?
C3 C2 C1 120.9(2) . . ?
O4 C8 C6 118.8(2) . . ?
O3 C8 O4 121.6(2) . . ?
O3 C8 C6 119.5(2) . . ?
C11 C10 C9 120.4(2) . . ?
C19 C14 C11 122.5(3) . . ?
C15 C14 C19 119.0(2) . . ?
C15 C14 C11 118.4(3) . . ?
C14 C19 C20 121.6(2) . . ?
C18 C19 C14 119.6(3) . . ?
C18 C19 C20 118.7(3) . . ?
C17 C18 C19 120.6(3) . . ?
N1 C13 C9 123.2(2) . . ?
C4 C3 C2 119.6(2) . . ?
C3 C4 C5 122.0(2) . . ?
C10 C9 C5 123.9(2) . . ?
C13 C9 C5 118.8(2) . . ?
C13 C9 C10 117.2(2) . . ?
N1 C12 C11 123.1(2) . . ?
C10 C11 C14 124.0(2) . . ?
C10 C11 C12 117.7(2) . . ?
C12 C11 C14 118.3(2) . . ?
O8 C21 O7 122.7(3) . . ?
O8 C21 C17 120.5(3) . . ?
O7 C21 C17 116.8(3) . . ?
C16 C15 C14 121.2(3) . . ?
C15 C16 C17 119.7(3) . . ?
O6B C20 C19 114.8(4) . . ?
C19 C20 Zn2 172.1(2) . 3_767 ?
O5B C20 O6B 117.2(5) . . ?
O5B C20 C19 127.9(5) . . ?
O6A C20 Zn2 57.7(4) . 3_767 ?
O6A C20 C19 126.9(5) . . ?
O6A C20 O5A 122.3(5) . . ?
O5A C20 Zn2 65.2(3) . 3_767 ?
O5A C20 C19 110.8(4) . . ?
C20 O5B Zn2 100.3(5) . 3_767 ?
C20 O6A Zn2 95.7(5) . 3_767 ?
C20 O5A Zn2 82.1(4) . 3_767 ?

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
Zn1 O4 C8 O3 151.3(2) 3_768 . . . ?
Zn1 O4 C8 C6 -30.9(4) 3_768 . . . ?
Zn1 O1 C1 O2 4.3(3) . . . . ?
Zn1 O1 C1 C2 -173.94(18) . . . . ?
Zn1 O7 C21 O8 9.6(4) 1_454 . . . ?
Zn1 O7 C21 C17 -173.32(19) 1_454 . . . ?
Zn1 N1 C13 C9 -175.64(19) 2_747 . . . ?
Zn1 N1 C12 C11 175.9(2) 2_747 . . . ?
Zn2 O3 C8 O4 -12.9(3) 3_767 . . . ?
Zn2 O3 C8 C6 169.29(18) 3_767 . . . ?
Zn2 O2 C1 O1 -172.1(2) . . . . ?
Zn2 O2 C1 C2 6.0(4) . . . . ?
Zn2 O6B C20 C19 -171.4(3) 3_767 . . . ?
Zn2 O6B C20 O5B 10.3(5) 3_767 . . . ?
O1 C1 C2 C7 107.0(3) . . . . ?
O1 C1 C2 C3 -69.0(4) . . . . ?
O2 C1 C2 C7 -71.1(4) . . . . ?
O2 C1 C2 C3 112.8(3) . . . . ?
N1 C13 C9 C5 177.9(2) . . . . ?
N1 C13 C9 C10 0.0(4) . . . . ?
N1 C12 C11 C10 -0.1(4) . . . . ?
N1 C12 C11 C14 -178.6(3) . . . . ?
O6B C20 O5B Zn2 -12.0(6) . . . 3_767 ?
C6 C5 C4 C3 -0.5(4) . . . . ?
C6 C5 C9 C10 -39.0(4) . . . . ?
C6 C5 C9 C13 143.3(3) . . . . ?
C6 C7 C2 C1 -177.0(2) . . . . ?
C6 C7 C2 C3 -0.9(4) . . . . ?
C5 C6 C7 C2 0.1(4) . . . . ?
C5 C6 C8 O4 121.8(3) . . . . ?
C5 C6 C8 O3 -60.3(4) . . . . ?
C1 C2 C3 C4 177.0(3) . . . . ?
C7 C6 C5 C4 0.6(4) . . . . ?
C7 C6 C5 C9 178.2(2) . . . . ?
C7 C6 C8 O4 -57.0(3) . . . . ?
C7 C6 C8 O3 120.8(3) . . . . ?
C7 C2 C3 C4 1.0(4) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C8 C6 C5 C4 -178.3(2) . . . . ?
C8 C6 C5 C9 -0.7(4) . . . . ?
C8 C6 C7 C2 179.0(2) . . . . ?
C14 C19 C18 C17 -0.2(5) . . . . ?
C14 C19 C20 O6B 61.0(6) . . . . ?
C14 C19 C20 O5B -120.9(7) . . . . ?
C14 C19 C20 O6A 87.1(7) . . . . ?
C14 C19 C20 O5A -93.8(5) . . . . ?
C14 C15 C16 C17 0.8(5) . . . . ?
C19 C14 C11 C10 50.3(4) . . . . ?
C19 C14 C11 C12 -131.4(3) . . . . ?
C19 C14 C15 C16 1.8(5) . . . . ?
C19 C20 O5B Zn2 169.9(3) . . . 3_767 ?
C19 C20 O6A Zn2 -172.2(3) . . . 3_767 ?
C19 C20 O5A Zn2 172.6(2) . . . 3_767 ?
C18 C17 C21 O8 -171.2(3) . . . . ?
C18 C17 C21 O7 11.7(4) . . . . ?
C18 C17 C16 C15 -3.0(5) . . . . ?
C18 C19 C20 O6B -116.3(5) . . . . ?
C18 C19 C20 O5B 61.8(7) . . . . ?
C18 C19 C20 O6A -90.2(7) . . . . ?
C18 C19 C20 O5A 88.9(5) . . . . ?
C13 N1 C12 C11 0.8(4) . . . . ?
C4 C5 C9 C10 138.6(3) . . . . ?
C4 C5 C9 C13 -39.2(4) . . . . ?
C9 C5 C4 C3 -178.2(3) . . . . ?
C9 C10 C11 C14 177.7(3) . . . . ?
C9 C10 C11 C12 -0.7(4) . . . . ?
C12 N1 C13 C9 -0.8(4) . . . . ?
C11 C10 C9 C5 -177.1(2) . . . . ?
C11 C10 C9 C13 0.7(4) . . . . ?
C11 C14 C19 C18 175.2(3) . . . . ?
C11 C14 C19 C20 -2.1(5) . . . . ?
C11 C14 C15 C16 -175.6(3) . . . . ?
C21 C17 C18 C19 -175.5(3) . . . . ?
C21 C17 C16 C15 175.3(3) . . . . ?
C15 C14 C19 C18 -2.1(5) . . . . ?
C15 C14 C19 C20 -179.4(3) . . . . ?
C15 C14 C11 C10 -132.4(3) . . . . ?
C15 C14 C11 C12 45.9(4) . . . . ?
C16 C17 C18 C19 2.7(5) . . . . ?
C16 C17 C21 O8 10.5(4) . . . . ?
C16 C17 C21 O7 -166.6(3) . . . . ?
C20 C19 C18 C17 177.2(3) . . . . ?
O6A C20 O5A Zn2 -8.2(6) . . . 3_767 ?
O5A C20 O6A Zn2 8.9(7) . . . 3_767 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1_sq
_database_code_depnum_ccdc_archive 'CCDC 1978667'
loop_
_audit_author_name
_audit_author_address
'Xianglong Qu'
;Tongji university
China
;
_audit_update_record             
;
2020-01-18 deposited with the CCDC.	2020-06-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H30 Cd3 N2 O21'
_chemical_formula_weight         1235.88

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'

_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                   18.8396(12)
_cell_length_b                   14.5583(10)
_cell_length_c                   23.6467(15)
_cell_angle_alpha                90
_cell_angle_beta                 107.212(2)
_cell_angle_gamma                90
_cell_volume                     6195.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9859
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      27.53

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_F_000             2432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.218
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.109
_exptl_absorpt_coefficient_mu    1.082
_shelx_estimated_absorpt_T_min   0.798
_shelx_estimated_absorpt_T_max   0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7983
_exptl_absorpt_correction_T_max  0.8911
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42937
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.957
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6086
_reflns_number_gt                5236
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0509P)²+17.1859P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6086
_refine_ls_number_parameters     309
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.1072
_refine_ls_wR_factor_gt          0.1051
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.416
_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_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
Cd1 Cd 0.500000 0.93427(3) 0.250000 0.03935(12) Uani 1 2 d S TU P . .
Cd2 Cd 0.10523(2) 0.90567(2) 0.44362(2) 0.04001(11) Uani 1 1 d . U . . .
N1 N 0.18394(17) 1.0109(3) 0.02149(12) 0.0485(9) Uani 1 1 d . . . . .
O1 O 0.08524(17) 0.8818(3) 0.34121(13) 0.0660(10) Uani 1 1 d . . . . .
O2 O 0.19209(19) 0.9407(3) 0.38797(13) 0.0843(13) Uani 1 1 d . . . . .
O3 O 0.38343(15) 0.9219(2) 0.26121(13) 0.0564(8) Uani 1 1 d . . . . .
O4 O 0.34238(19) 1.0497(3) 0.21242(17) 0.0701(9) Uani 1 1 d . . . . .
H4 H 0.386737 1.057148 0.216390 0.105 Uiso 1 1 calc R U . . .
O5 O 0.03674(16) 0.8734(2) 0.51515(12) 0.0541(8) Uani 1 1 d . . . . .
O6 O 0.00254(16) 0.8059(2) 0.42905(11) 0.0574(8) Uani 1 1 d . . . . .
O7 O 0.44386(17) 0.9498(2) 0.14252(13) 0.0580(8) Uani 1 1 d . . . . .
O8 O 0.46239(18) 0.8138(2) 0.17895(12) 0.0615(8) Uani 1 1 d . . . . .
O9 O 0.500000 1.0889(4) 0.250000 0.0837(10) Uani 1 2 d S TU P . .
H9 H 0.483050 1.118125 0.217670 0.100 Uiso 1 1 d R U . . .
O10 O 0.03056(17) 1.0317(2) 0.41209(12) 0.0581(6) Uani 1 1 d . U . . .
H10A H 0.013794 1.053103 0.439059 0.070 Uiso 1 1 d R U . . .
H10B H 0.056684 1.070804 0.400419 0.070 Uiso 1 1 d R U . . .
O11 O 0.1728(2) 0.7686(3) 0.47538(19) 0.0871(9) Uani 1 1 d . U . . .
H11A H 0.159714 0.733764 0.445223 0.105 Uiso 1 1 d R U . . .
H11B H 0.153144 0.745744 0.500223 0.105 Uiso 0.5 1 d R U P . .
H11C H 0.219544 0.776184 0.488933 0.105 Uiso 0.5 1 d R U P . .
C1 C 0.1451(2) 0.9145(3) 0.34094(17) 0.0489(10) Uani 1 1 d . . . . .
C2 C 0.33323(19) 0.9759(3) 0.23492(15) 0.0399(9) Uani 1 1 d . . . . .
C3 C 0.1641(2) 0.9245(3) 0.28398(15) 0.0429(9) Uani 1 1 d . . . . .
C4 C 0.23699(19) 0.9415(3) 0.28386(14) 0.0393(9) Uani 1 1 d . . . . .
H4A H 0.274271 0.946826 0.319694 0.047 Uiso 1 1 calc R U . . .
C5 C 0.25469(18) 0.9506(3) 0.23162(14) 0.0320(7) Uani 1 1 d . . . . .
C6 C 0.19896(18) 0.9427(3) 0.17723(14) 0.0334(8) Uani 1 1 d . . . . .
C7 C 0.12711(19) 0.9254(3) 0.17774(15) 0.0481(11) Uani 1 1 d . . . . .
H7 H 0.089849 0.918896 0.142004 0.058 Uiso 1 1 calc R U . . .
C8 C 0.1093(2) 0.9176(3) 0.23031(16) 0.0513(11) Uani 1 1 d . . . . .
H8 H 0.060268 0.907739 0.229496 0.062 Uiso 1 1 calc R U . . .
C9 C -0.00279(19) 0.8177(3) 0.48014(16) 0.0403(9) Uani 1 1 d . . . . .
C10 C 0.43997(18) 0.8656(3) 0.13654(15) 0.0389(9) Uani 1 1 d . . . . .
C11 C 0.44134(19) 0.7376(3) -0.00085(14) 0.0363(8) Uani 1 1 d . . . . .
C12 C 0.45899(18) 0.7697(3) 0.05686(14) 0.0373(8) Uani 1 1 d . . . . .
H12 H 0.504155 0.753226 0.083716 0.045 Uiso 1 1 calc R U . . .
C13 C 0.41091(18) 0.8255(3) 0.07528(14) 0.0331(8) Uani 1 1 d . . . . .
C14 C 0.34051(18) 0.8464(3) 0.03601(14) 0.0342(8) Uani 1 1 d . . . . .
C15 C 0.32282(19) 0.8114(3) -0.02086(15) 0.0419(9) Uani 1 1 d . . . . .
H15 H 0.276107 0.823302 -0.047015 0.050 Uiso 1 1 calc R U . . .
C16 C 0.3731(2) 0.7589(3) -0.04000(14) 0.0415(9) Uani 1 1 d . . . . .
H16 H 0.360692 0.738394 -0.078942 0.050 Uiso 1 1 calc R U . . .
C17 C 0.1734(2) 1.0036(3) 0.07510(15) 0.0438(10) Uani 1 1 d . . . . .
H17 H 0.135303 1.037730 0.082486 0.053 Uiso 1 1 calc R U . . .
C18 C 0.21576(18) 0.9486(3) 0.11961(14) 0.0370(8) Uani 1 1 d . . . . .
C19 C 0.27245(18) 0.8972(3) 0.10823(14) 0.0343(8) Uani 1 1 d . . . . .
H19 H 0.302031 0.859078 0.137309 0.041 Uiso 1 1 calc R U . . .
C20 C 0.28456(19) 0.9034(3) 0.05285(14) 0.0365(8) Uani 1 1 d . . . . .
C21 C 0.2389(2) 0.9616(3) 0.01145(14) 0.0438(10) Uani 1 1 d . . . . .
H21 H 0.246852 0.966627 -0.025409 0.053 Uiso 1 1 calc R 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
Cd1 O9 2.251(5) . ?
Cd1 O3 2.296(3) . ?
Cd1 O3 2.296(3) 2_655 ?
Cd1 O8 2.387(3) . ?
Cd1 O8 2.387(3) 2_655 ?
Cd1 O7 2.457(3) . ?
Cd1 O7 2.457(3) 2_655 ?
Cd2 O10 2.298(3) . ?
Cd2 N1 2.335(3) 6_576 ?
Cd2 O6 2.362(3) . ?
Cd2 O1 2.364(3) . ?
Cd2 O11 2.367(4) . ?
Cd2 O2 2.438(3) . ?
Cd2 O5 2.457(3) . ?
Cd2 C1 2.749(4) . ?
Cd2 C9 2.751(3) . ?
N1 C21 1.337(4) . ?
N1 C17 1.344(4) . ?
O1 C1 1.225(5) . ?
O2 C1 1.259(5) . ?
O3 C2 1.245(5) . ?
O4 C2 1.234(5) . ?
O4 H4 0.8200 . ?
O5 C9 1.238(4) . ?
O6 C9 1.253(4) . ?
O7 C10 1.233(5) . ?
O8 C10 1.226(5) . ?
O9 H9 0.8501 . ?
O9 H9 0.8502 2_655 ?
O10 H10A 0.8501 . ?
O10 H10B 0.8499 . ?
O11 H11A 0.8501 . ?
O11 H11B 0.8499 . ?
O11 H11C 0.8499 . ?
C1 C3 1.499(5) . ?
C2 C5 1.504(5) . ?
C3 C8 1.382(5) . ?
C3 C4 1.397(5) . ?
C4 C5 1.378(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.404(5) . ?
C6 C7 1.380(5) . ?
C6 C18 1.490(4) . ?
C7 C8 1.385(5) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C11 1.496(4) 8_466 ?
C10 C13 1.507(5) . ?
C11 C16 1.379(5) . ?
C11 C12 1.387(5) . ?
C12 C13 1.380(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.409(4) . ?
C14 C15 1.383(5) . ?
C14 C20 1.486(4) . ?
C15 C16 1.392(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.375(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.393(4) . ?
C19 C20 1.397(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.385(5) . ?
C21 H21 0.9300 . ?

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
O9 Cd1 O3 94.49(9) . . ?
O9 Cd1 O3 94.49(9) . 2_655 ?
O3 Cd1 O3 171.01(18) . 2_655 ?
O9 Cd1 O8 137.29(7) . . ?
O3 Cd1 O8 85.92(12) . . ?
O3 Cd1 O8 87.48(11) 2_655 . ?
O9 Cd1 O8 137.29(7) . 2_655 ?
O3 Cd1 O8 87.48(11) . 2_655 ?
O3 Cd1 O8 85.92(12) 2_655 2_655 ?
O8 Cd1 O8 85.42(14) . 2_655 ?
O9 Cd1 O7 84.74(8) . . ?
O3 Cd1 O7 89.59(10) . . ?
O3 Cd1 O7 91.23(10) 2_655 . ?
O8 Cd1 O7 52.56(10) . . ?
O8 Cd1 O7 137.97(11) 2_655 . ?
O9 Cd1 O7 84.74(8) . 2_655 ?
O3 Cd1 O7 91.23(10) . 2_655 ?
O3 Cd1 O7 89.59(10) 2_655 2_655 ?
O8 Cd1 O7 137.97(11) . 2_655 ?
O8 Cd1 O7 52.56(10) 2_655 2_655 ?
O7 Cd1 O7 169.47(16) . 2_655 ?
O10 Cd2 N1 91.45(13) . 6_576 ?
O10 Cd2 O6 92.72(12) . . ?
N1 Cd2 O6 137.47(9) 6_576 . ?
O10 Cd2 O1 83.60(12) . . ?
N1 Cd2 O1 139.12(10) 6_576 . ?
O6 Cd2 O1 83.38(10) . . ?
O10 Cd2 O11 175.14(12) . . ?
N1 Cd2 O11 91.83(14) 6_576 . ?
O6 Cd2 O11 82.44(13) . . ?
O1 Cd2 O11 96.24(14) . . ?
O10 Cd2 O2 95.86(14) . . ?
N1 Cd2 O2 86.89(10) 6_576 . ?
O6 Cd2 O2 134.56(11) . . ?
O1 Cd2 O2 53.61(10) . . ?
O11 Cd2 O2 87.91(16) . . ?
O10 Cd2 O5 88.87(11) . . ?
N1 Cd2 O5 84.08(9) 6_576 . ?
O6 Cd2 O5 53.74(9) . . ?
O1 Cd2 O5 136.07(10) . . ?
O11 Cd2 O5 87.89(13) . . ?
O2 Cd2 O5 169.91(10) . . ?
O10 Cd2 C1 88.69(12) . . ?
N1 Cd2 C1 113.37(11) 6_576 . ?
O6 Cd2 C1 109.02(11) . . ?
O1 Cd2 C1 26.39(11) . . ?
O11 Cd2 C1 93.31(14) . . ?
O2 Cd2 C1 27.25(12) . . ?
O5 Cd2 C1 162.43(11) . . ?
O10 Cd2 C9 92.01(12) . . ?
N1 Cd2 C9 110.54(10) 6_576 . ?
O6 Cd2 C9 27.03(10) . . ?
O1 Cd2 C9 110.17(11) . . ?
O11 Cd2 C9 83.48(13) . . ?
O2 Cd2 C9 160.71(12) . . ?
O5 Cd2 C9 26.75(10) . . ?
C1 Cd2 C9 136.04(12) . . ?
C21 N1 C17 117.6(3) . . ?
C21 N1 Cd2 118.9(2) . 6_575 ?
C17 N1 Cd2 123.2(2) . 6_575 ?
C1 O1 Cd2 94.6(2) . . ?
C1 O2 Cd2 90.3(2) . . ?
C2 O3 Cd1 120.3(3) . . ?
C2 O4 H4 109.5 . . ?
C9 O5 Cd2 90.0(2) . . ?
C9 O6 Cd2 94.1(2) . . ?
C10 O7 Cd1 91.2(2) . . ?
C10 O8 Cd1 94.7(3) . . ?
Cd1 O9 H9 120.0 . . ?
Cd1 O9 H9 120.001(3) . 2_655 ?
H9 O9 H9 120.0 . 2_655 ?
Cd2 O10 H10A 112.1 . . ?
Cd2 O10 H10B 106.4 . . ?
H10A O10 H10B 112.2 . . ?
Cd2 O11 H11A 104.0 . . ?
Cd2 O11 H11B 104.2 . . ?
H11A O11 H11B 105.6 . . ?
Cd2 O11 H11C 114.2 . . ?
H11A O11 H11C 113.9 . . ?
H11B O11 H11C 113.9 . . ?
O1 C1 O2 121.4(3) . . ?
O1 C1 C3 120.4(4) . . ?
O2 C1 C3 118.2(4) . . ?
O1 C1 Cd2 59.0(2) . . ?
O2 C1 Cd2 62.5(2) . . ?
C3 C1 Cd2 176.5(3) . . ?
O4 C2 O3 125.6(4) . . ?
O4 C2 C5 116.8(4) . . ?
O3 C2 C5 117.5(4) . . ?
C8 C3 C4 118.6(3) . . ?
C8 C3 C1 120.4(3) . . ?
C4 C3 C1 121.0(3) . . ?
C5 C4 C3 121.2(3) . . ?
C5 C4 H4A 119.4 . . ?
C3 C4 H4A 119.4 . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 C2 118.2(3) . . ?
C6 C5 C2 121.7(3) . . ?
C7 C6 C5 118.5(3) . . ?
C7 C6 C18 119.5(3) . . ?
C5 C6 C18 122.0(3) . . ?
C6 C7 C8 121.4(3) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C3 C8 C7 120.4(3) . . ?
C3 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
O5 C9 O6 122.0(3) . . ?
O5 C9 C11 119.3(3) . 8_466 ?
O6 C9 C11 118.7(3) . 8_466 ?
O5 C9 Cd2 63.29(18) . . ?
O6 C9 Cd2 58.90(18) . . ?
C11 C9 Cd2 175.2(3) 8_466 . ?
O8 C10 O7 121.6(4) . . ?
O8 C10 C13 119.2(4) . . ?
O7 C10 C13 119.2(3) . . ?
C16 C11 C12 119.3(3) . . ?
C16 C11 C9 121.3(3) . 8_565 ?
C12 C11 C9 119.5(3) . 8_565 ?
C13 C12 C11 121.4(3) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C14 119.8(3) . . ?
C12 C13 C10 116.5(3) . . ?
C14 C13 C10 123.6(3) . . ?
C15 C14 C13 118.1(3) . . ?
C15 C14 C20 118.7(3) . . ?
C13 C14 C20 123.2(3) . . ?
C14 C15 C16 121.8(3) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C11 C16 C15 119.6(3) . . ?
C11 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
N1 C17 C18 123.5(3) . . ?
N1 C17 H17 118.2 . . ?
C18 C17 H17 118.2 . . ?
C17 C18 C19 118.0(3) . . ?
C17 C18 C6 120.1(3) . . ?
C19 C18 C6 121.9(3) . . ?
C18 C19 C20 119.6(3) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C21 C20 C19 117.6(3) . . ?
C21 C20 C14 119.6(3) . . ?
C19 C20 C14 122.7(3) . . ?
N1 C21 C20 123.7(3) . . ?
N1 C21 H21 118.2 . . ?
C20 C21 H21 118.2 . . ?

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
Cd2 O1 C1 O2 3.8(5) . . . . ?
Cd2 O1 C1 C3 -176.0(4) . . . . ?
Cd2 O2 C1 O1 -3.7(5) . . . . ?
Cd2 O2 C1 C3 176.1(4) . . . . ?
Cd1 O3 C2 O4 -16.7(5) . . . . ?
Cd1 O3 C2 C5 165.1(2) . . . . ?
O1 C1 C3 C8 15.1(7) . . . . ?
O2 C1 C3 C8 -164.7(5) . . . . ?
O1 C1 C3 C4 -165.3(5) . . . . ?
O2 C1 C3 C4 14.9(7) . . . . ?
C8 C3 C4 C5 -0.5(7) . . . . ?
C1 C3 C4 C5 179.9(4) . . . . ?
C3 C4 C5 C6 -0.1(6) . . . . ?
C3 C4 C5 C2 175.5(4) . . . . ?
O4 C2 C5 C4 -117.2(4) . . . . ?
O3 C2 C5 C4 61.2(5) . . . . ?
O4 C2 C5 C6 58.4(5) . . . . ?
O3 C2 C5 C6 -123.3(4) . . . . ?
C4 C5 C6 C7 -0.2(6) . . . . ?
C2 C5 C6 C7 -175.7(4) . . . . ?
C4 C5 C6 C18 -177.7(4) . . . . ?
C2 C5 C6 C18 6.8(6) . . . . ?
C5 C6 C7 C8 1.2(7) . . . . ?
C18 C6 C7 C8 178.7(4) . . . . ?
C4 C3 C8 C7 1.5(7) . . . . ?
C1 C3 C8 C7 -178.9(4) . . . . ?
C6 C7 C8 C3 -1.8(7) . . . . ?
Cd2 O5 C9 O6 -4.5(4) . . . . ?
Cd2 O5 C9 C11 175.4(3) . . . 8_466 ?
Cd2 O6 C9 O5 4.7(4) . . . . ?
Cd2 O6 C9 C11 -175.2(3) . . . 8_466 ?
Cd1 O8 C10 O7 0.7(4) . . . . ?
Cd1 O8 C10 C13 177.3(3) . . . . ?
Cd1 O7 C10 O8 -0.7(4) . . . . ?
Cd1 O7 C10 C13 -177.2(3) . . . . ?
C16 C11 C12 C13 -2.6(6) . . . . ?
C9 C11 C12 C13 176.0(4) 8_565 . . . ?
C11 C12 C13 C14 3.8(6) . . . . ?
C11 C12 C13 C10 -172.6(4) . . . . ?
O8 C10 C13 C12 -57.4(5) . . . . ?
O7 C10 C13 C12 119.2(4) . . . . ?
O8 C10 C13 C14 126.4(4) . . . . ?
O7 C10 C13 C14 -57.0(5) . . . . ?
C12 C13 C14 C15 -1.7(6) . . . . ?
C10 C13 C14 C15 174.4(4) . . . . ?
C12 C13 C14 C20 178.0(4) . . . . ?
C10 C13 C14 C20 -5.9(6) . . . . ?
C13 C14 C15 C16 -1.6(6) . . . . ?
C20 C14 C15 C16 178.7(4) . . . . ?
C12 C11 C16 C15 -0.6(6) . . . . ?
C9 C11 C16 C15 -179.3(4) 8_565 . . . ?
C14 C15 C16 C11 2.7(7) . . . . ?
C21 N1 C17 C18 -0.1(7) . . . . ?
Cd2 N1 C17 C18 174.4(3) 6_575 . . . ?
N1 C17 C18 C19 -0.3(7) . . . . ?
N1 C17 C18 C6 -178.4(4) . . . . ?
C7 C6 C18 C17 50.1(6) . . . . ?
C5 C6 C18 C17 -132.4(4) . . . . ?
C7 C6 C18 C19 -127.9(4) . . . . ?
C5 C6 C18 C19 49.6(6) . . . . ?
C17 C18 C19 C20 0.3(6) . . . . ?
C6 C18 C19 C20 178.3(4) . . . . ?
C18 C19 C20 C21 0.2(6) . . . . ?
C18 C19 C20 C14 -175.9(4) . . . . ?
C15 C14 C20 C21 -35.5(6) . . . . ?
C13 C14 C20 C21 144.8(4) . . . . ?
C15 C14 C20 C19 140.4(4) . . . . ?
C13 C14 C20 C19 -39.3(6) . . . . ?
C17 N1 C21 C20 0.6(7) . . . . ?
Cd2 N1 C21 C20 -174.1(3) 6_575 . . . ?
C19 C20 C21 N1 -0.6(7) . . . . ?
C14 C20 C21 N1 175.5(4) . . . . ?

_refine_diff_density_max         1.299
_refine_diff_density_min         -2.116
_refine_diff_density_rms         0.086


####################################################################### 
# 
# 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_111_sq
_database_code_depnum_ccdc_archive 'CCDC 1978664'
loop_
_audit_author_name
_audit_author_address
'Xianglong Qu'
;Tongji university
China
;
_audit_update_record             
;
2020-01-18 deposited with the CCDC.	2020-06-12 downloaded from the CCDC.
;
_audit_creation_date             2019-03-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C52 H26 N4 O16 Zn4)'
_chemical_formula_sum            'C26 H13 N2 O8 Zn2'
_chemical_formula_weight         612.12
_chemical_melting_point          ?
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           10
_space_group_name_H-M_alt        'P 1 2/m 1'
_space_group_name_Hall           '-P 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'-x, -y, -z'
'x, -y, z'

_cell_length_a                   8.764(4)
_cell_length_b                   15.539(7)
_cell_length_c                   11.597(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.394(13)
_cell_angle_gamma                90
_cell_volume                     1578.9(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3868
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.244
_cell_measurement_theta_min      2.948
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.561
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0974 before and 0.0719 after correction.
The Ratio of minimum to maximum transmission is 0.8018.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.097
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1504
_diffrn_reflns_av_unetI/netI     0.1875
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15144
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.794
_diffrn_reflns_theta_min         2.948
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1947
_reflns_number_total             3978
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         3.492
_refine_diff_density_min         -2.017
_refine_diff_density_rms         0.232
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.257
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3978
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.2354
_refine_ls_R_factor_gt           0.1386
_refine_ls_restrained_S_all      1.258
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3611
_refine_ls_wR_factor_ref         0.4054
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C12 \\sim N2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C13 \\sim C14: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Zn1 Zn 0.87086(17) 0.500000 0.57857(18) 0.0332(6) Uani 1 2 d S T P . .
Zn2 Zn 0.87447(17) 0.000000 -0.08994(17) 0.0328(6) Uani 1 2 d S T P . .
O1 O 0.7873(11) 0.0911(5) 0.0149(10) 0.065(3) Uani 1 1 d . . . . .
O2 O 0.9907(11) 0.0967(5) 0.1480(11) 0.072(3) Uani 1 1 d . . . . .
O3 O 0.8193(9) 0.4085(5) 0.4507(9) 0.054(3) Uani 1 1 d . . . . .
O4 O 1.0036(9) 0.4074(5) 0.3293(9) 0.057(3) Uani 1 1 d . . . . .
N1 N 0.3422(16) 0.500000 0.3532(14) 0.049(4) Uani 1 2 d S T P . .
N2 N 0.722(2) 0.000000 -0.2291(17) 0.076(5) Uani 1 2 d S TU P . .
C1 C 0.8542(17) 0.1200(8) 0.1056(14) 0.057(4) Uani 1 1 d . . . . .
C2 C 0.7771(12) 0.1918(7) 0.1652(15) 0.061(4) Uani 1 1 d . . . . .
C3 C 0.6237(13) 0.2077(8) 0.1407(14) 0.061(4) Uani 1 1 d . . . . .
H3 H 0.571868 0.168497 0.093484 0.073 Uiso 1 1 calc R . . . .
C4 C 0.5414(18) 0.2775(8) 0.1814(14) 0.072(5) Uani 1 1 d . . . . .
H4 H 0.437172 0.283439 0.166584 0.086 Uiso 1 1 calc R . . . .
C5 C 0.6259(12) 0.3391(7) 0.2466(11) 0.040(3) Uani 1 1 d . . . . .
C6 C 0.7867(12) 0.3230(8) 0.2836(12) 0.048(4) Uani 1 1 d . . . . .
C7 C 0.8562(12) 0.2511(6) 0.2382(11) 0.043(3) Uani 1 1 d . . . . .
H7 H 0.958669 0.241131 0.256245 0.052 Uiso 1 1 calc R . . . .
C8 C 0.8777(13) 0.3843(7) 0.3600(14) 0.053(4) Uani 1 1 d . . . . .
C9 C 0.5564(14) 0.4225(7) 0.2868(13) 0.050(4) Uani 1 1 d . . . . .
C10 C 0.6276(16) 0.500000 0.2574(14) 0.032(4) Uani 1 2 d S T P . .
H10 H 0.719827 0.500001 0.219398 0.038 Uiso 1 2 calc RS T P . .
C11 C 0.4057(15) 0.4238(8) 0.3270(14) 0.058(4) Uani 1 1 d . . . . .
H11 H 0.351302 0.372865 0.335306 0.070 Uiso 1 1 calc R . . . .
C12 C 0.686(2) 0.0702(11) -0.2869(18) 0.097(5) Uani 1 1 d . U . . .
H12 H 0.716473 0.122047 -0.253718 0.117 Uiso 1 1 calc R . . . .
C13 C 0.600(3) 0.0759(13) -0.400(2) 0.136(8) Uani 1 1 d . U . . .
H13 H 0.590580 0.127490 -0.439888 0.163 Uiso 1 1 calc R . . . .
C14 C 0.537(4) 0.000000 -0.442(3) 0.132(9) Uani 1 2 d S TU P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Zn1 2.940(3) 3_766 ?
Zn1 O3 2.095(9) . ?
Zn1 O3 2.095(9) 4_565 ?
Zn1 O4 2.090(8) 2_756 ?
Zn1 O4 2.090(8) 3_766 ?
Zn1 N1 2.045(13) 3_666 ?
Zn2 Zn2 2.995(4) 3_755 ?
Zn2 O1 2.028(9) 4 ?
Zn2 O1 2.028(9) . ?
Zn2 O2 2.036(9) 2_755 ?
Zn2 O2 2.036(9) 3_755 ?
Zn2 N2 2.069(18) . ?
O1 C1 1.274(18) . ?
O2 C1 1.332(18) . ?
O3 C8 1.240(16) . ?
O4 C8 1.221(14) . ?
N1 C11 1.347(13) . ?
N1 C11 1.347(13) 4_565 ?
N2 C12 1.315(19) 4 ?
N2 C12 1.315(19) . ?
C1 C2 1.484(15) . ?
C2 C3 1.389(16) . ?
C2 C7 1.420(16) . ?
C3 H3 0.9300 . ?
C3 C4 1.391(16) . ?
C4 H4 0.9300 . ?
C4 C5 1.417(18) . ?
C5 C6 1.485(15) . ?
C5 C9 1.510(14) . ?
C6 C7 1.383(13) . ?
C6 C8 1.514(17) . ?
C7 H7 0.9300 . ?
C9 C10 1.403(13) . ?
C9 C11 1.411(16) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.50(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.39(2) . ?
C14 C14 1.48(6) 3_654 ?

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 Zn1 Zn1 73.6(2) . 3_766 ?
O3 Zn1 Zn1 73.6(2) 4_565 3_766 ?
O3 Zn1 O3 85.4(5) . 4_565 ?
O4 Zn1 Zn1 85.0(3) 2_756 3_766 ?
O4 Zn1 Zn1 85.0(3) 3_766 3_766 ?
O4 Zn1 O3 89.8(4) 3_766 4_565 ?
O4 Zn1 O3 89.8(4) 2_756 . ?
O4 Zn1 O3 158.6(4) 3_766 . ?
O4 Zn1 O3 158.6(4) 2_756 4_565 ?
O4 Zn1 O4 87.1(5) 3_766 2_756 ?
N1 Zn1 Zn1 164.5(5) 3_666 3_766 ?
N1 Zn1 O3 95.2(4) 3_666 4_565 ?
N1 Zn1 O3 95.2(4) 3_666 . ?
N1 Zn1 O4 106.0(4) 3_666 3_766 ?
N1 Zn1 O4 106.0(4) 3_666 2_756 ?
O1 Zn2 Zn2 82.2(3) 4 3_755 ?
O1 Zn2 Zn2 82.2(3) . 3_755 ?
O1 Zn2 O1 88.6(6) . 4 ?
O1 Zn2 O2 160.7(5) . 3_755 ?
O1 Zn2 O2 160.7(5) 4 2_755 ?
O1 Zn2 O2 85.0(4) . 2_755 ?
O1 Zn2 O2 85.0(4) 4 3_755 ?
O1 Zn2 N2 102.8(5) 4 . ?
O1 Zn2 N2 102.8(5) . . ?
O2 Zn2 Zn2 78.9(3) 2_755 3_755 ?
O2 Zn2 Zn2 78.9(3) 3_755 3_755 ?
O2 Zn2 O2 95.1(6) 2_755 3_755 ?
O2 Zn2 N2 96.3(5) 2_755 . ?
O2 Zn2 N2 96.3(5) 3_755 . ?
N2 Zn2 Zn2 172.9(6) . 3_755 ?
C1 O1 Zn2 124.6(8) . . ?
C1 O2 Zn2 127.0(9) . 3_755 ?
C8 O3 Zn1 136.1(8) . . ?
C8 O4 Zn1 121.4(10) . 3_766 ?
C11 N1 Zn1 118.3(7) 4_565 3_666 ?
C11 N1 Zn1 118.3(7) . 3_666 ?
C11 N1 C11 123.2(14) . 4_565 ?
C12 N2 Zn2 122.8(11) 4 . ?
C12 N2 Zn2 122.8(11) . . ?
C12 N2 C12 112(2) 4 . ?
O1 C1 O2 126.9(11) . . ?
O1 C1 C2 116.4(13) . . ?
O2 C1 C2 116.6(14) . . ?
C3 C2 C1 119.2(13) . . ?
C3 C2 C7 117.6(10) . . ?
C7 C2 C1 123.0(11) . . ?
C2 C3 H3 117.4 . . ?
C2 C3 C4 125.2(13) . . ?
C4 C3 H3 117.4 . . ?
C3 C4 H4 122.0 . . ?
C3 C4 C5 116.1(13) . . ?
C5 C4 H4 122.0 . . ?
C4 C5 C6 121.3(10) . . ?
C4 C5 C9 122.3(11) . . ?
C6 C5 C9 116.3(10) . . ?
C5 C6 C8 123.1(9) . . ?
C7 C6 C5 116.8(11) . . ?
C7 C6 C8 120.0(10) . . ?
C2 C7 H7 118.7 . . ?
C6 C7 C2 122.5(10) . . ?
C6 C7 H7 118.7 . . ?
O3 C8 C6 117.7(11) . . ?
O4 C8 O3 123.5(14) . . ?
O4 C8 C6 118.8(13) . . ?
C10 C9 C5 118.4(10) . . ?
C10 C9 C11 119.6(11) . . ?
C11 C9 C5 120.1(10) . . ?
C9 C10 C9 118.4(14) 4_565 . ?
C9 C10 H10 120.8 . . ?
C9 C10 H10 120.8 4_565 . ?
N1 C11 C9 118.8(11) . . ?
N1 C11 H11 120.6 . . ?
C9 C11 H11 120.6 . . ?
N2 C12 H12 116.4 . . ?
N2 C12 C13 127.2(17) . . ?
C13 C12 H12 116.4 . . ?
C12 C13 H13 121.8 . . ?
C14 C13 C12 116(2) . . ?
C14 C13 H13 121.8 . . ?
C13 C14 C13 116(3) . 4 ?
C13 C14 C14 118.8(18) 4 3_654 ?
C13 C14 C14 118.8(18) . 3_654 ?

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
Zn1 O3 C8 O4 9(2) . . . . ?
Zn1 O3 C8 C6 -171.3(9) . . . . ?
Zn1 O4 C8 O3 -5.3(18) 3_766 . . . ?
Zn1 O4 C8 C6 174.6(8) 3_766 . . . ?
Zn1 N1 C11 C9 -176.0(12) 3_666 . . . ?
Zn2 O1 C1 O2 0(2) . . . . ?
Zn2 O1 C1 C2 175.1(8) . . . . ?
Zn2 O2 C1 O1 -6(2) 3_755 . . . ?
Zn2 O2 C1 C2 178.7(9) 3_755 . . . ?
Zn2 N2 C12 C13 168.2(18) . . . . ?
O1 C1 C2 C3 17(2) . . . . ?
O1 C1 C2 C7 -156.2(13) . . . . ?
O2 C1 C2 C3 -167.0(13) . . . . ?
O2 C1 C2 C7 19(2) . . . . ?
N2 C12 C13 C14 8(4) . . . . ?
C1 C2 C3 C4 -173.3(14) . . . . ?
C1 C2 C7 C6 173.0(13) . . . . ?
C2 C3 C4 C5 4(2) . . . . ?
C3 C2 C7 C6 -1(2) . . . . ?
C3 C4 C5 C6 -9(2) . . . . ?
C3 C4 C5 C9 174.0(13) . . . . ?
C4 C5 C6 C7 8.7(18) . . . . ?
C4 C5 C6 C8 -175.8(13) . . . . ?
C4 C5 C9 C10 -124.9(15) . . . . ?
C4 C5 C9 C11 40(2) . . . . ?
C5 C6 C7 C2 -3.7(19) . . . . ?
C5 C6 C8 O3 50.9(18) . . . . ?
C5 C6 C8 O4 -128.9(13) . . . . ?
C5 C9 C10 C9 175.0(9) . . . 4_565 ?
C5 C9 C11 N1 -174.5(14) . . . . ?
C6 C5 C9 C10 57.7(18) . . . . ?
C6 C5 C9 C11 -137.7(14) . . . . ?
C7 C2 C3 C4 1(2) . . . . ?
C7 C6 C8 O3 -133.8(12) . . . . ?
C7 C6 C8 O4 46.4(19) . . . . ?
C8 C6 C7 C2 -179.3(12) . . . . ?
C9 C5 C6 C7 -173.9(11) . . . . ?
C9 C5 C6 C8 1.6(18) . . . . ?
C10 C9 C11 N1 -10(3) . . . . ?
C11 N1 C11 C9 10(3) 4_565 . . . ?
C11 C9 C10 C9 10(3) . . . 4_565 ?
C12 N2 C12 C13 5(4) 4 . . . ?
C12 C13 C14 C13 -22(5) . . . 4 ?
C12 C13 C14 C14 -175(4) . . . 3_654 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_111_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1978665'
loop_
_audit_author_name
_audit_author_address
'Xianglong Qu'
;Tongji university
China
;
_audit_update_record             
;
2020-01-18 deposited with the CCDC.	2020-06-12 downloaded from the CCDC.
;
_audit_creation_date             2018-11-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C84 H36 Cd6 N4 O36)'
_chemical_formula_sum            'C42 H18 Cd3 N2 O18'
_chemical_formula_weight         1175.78
_chemical_melting_point          ?
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'
Cd Cd -0.8075 1.2024 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.423(3)
_cell_length_b                   13.066(2)
_cell_length_c                   16.263(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.933(5)
_cell_angle_gamma                90
_cell_volume                     3064.3(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9544
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.596
_cell_measurement_theta_min      3.119
_shelx_estimated_absorpt_T_max   0.881
_shelx_estimated_absorpt_T_min   0.722
_exptl_absorpt_coefficient_mu    1.087
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0759 before and 0.0625 after correction.
The Ratio of minimum to maximum transmission is 0.8869.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            44661
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.744
_diffrn_reflns_theta_min         2.951
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6281
_reflns_number_total             7077
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.086
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         7077
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0252
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0244P)²+3.7009P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0651
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
O8 \\sim C21 \\sim O7: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O8) \\sim Ueq, Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C12(H12), C18(H18), C7(H7), C13(H13), C4(H4), C3(H3), C16(H16),
 C15(H15)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Cd1 Cd 0.24844(2) 1.02067(2) 0.49172(2) 0.01554(5) Uani 1 1 d . . . . .
Cd2 Cd 0.500000 0.500000 0.000000 0.01855(6) Uani 1 2 d S T P . .
O5 O 0.30768(12) 0.93624(14) 0.60873(10) 0.0317(4) Uani 1 1 d . . . . .
O1 O 0.45208(14) 0.53630(16) 0.12495(11) 0.0408(5) Uani 1 1 d . . . . .
O2 O 0.30646(12) 0.59490(15) 0.12620(11) 0.0351(4) Uani 1 1 d . . . . .
O9 O 0.12774(11) 0.89327(14) 0.50763(11) 0.0314(4) Uani 1 1 d . . . . .
O7 O 0.26897(16) 0.6544(2) 0.91276(13) 0.0622(7) Uani 1 1 d . U . . .
O3 O 0.31122(12) 0.89893(14) 0.41002(11) 0.0330(4) Uani 1 1 d . . . . .
O4 O 0.21087(13) 0.77067(17) 0.39888(15) 0.0515(6) Uani 1 1 d . . . . .
N1 N 0.60504(13) 0.90858(16) 0.51989(12) 0.0245(4) Uani 1 1 d . . . . .
O6 O 0.20675(12) 0.81336(17) 0.63866(13) 0.0442(5) Uani 1 1 d . . . . .
C11 C 0.48632(15) 0.83225(19) 0.60099(14) 0.0240(5) Uani 1 1 d . . . . .
C10 C 0.44760(15) 0.78950(18) 0.52975(14) 0.0236(5) Uani 1 1 d . . . . .
H10 H 0.394401 0.749588 0.533059 0.028 Uiso 1 1 calc R . . . .
C9 C 0.48770(15) 0.80600(18) 0.45421(14) 0.0227(5) Uani 1 1 d . . . . .
O8 O 0.4108(2) 0.6264(3) 0.95302(15) 0.0959(12) Uani 1 1 d . U . . .
C6 C 0.36392(15) 0.74794(17) 0.34972(14) 0.0214(4) Uani 1 1 d . . . . .
C5 C 0.45656(15) 0.75297(19) 0.37736(14) 0.0231(5) Uani 1 1 d . . . . .
C14 C 0.45038(16) 0.8056(2) 0.68357(14) 0.0264(5) Uani 1 1 d . . . . .
C12 C 0.56562(16) 0.8913(2) 0.59250(14) 0.0272(5) Uani 1 1 d . . . . .
H12 H 0.592540 0.920219 0.639384 0.033 Uiso 1 1 calc R . . . .
C2 C 0.41003(16) 0.64382(19) 0.23354(14) 0.0251(5) Uani 1 1 d . . . . .
C8 C 0.28862(15) 0.81031(19) 0.39054(14) 0.0238(5) Uani 1 1 d . . . . .
C20 C 0.28500(15) 0.85656(19) 0.64442(14) 0.0238(5) Uani 1 1 d . . . . .
C19 C 0.35556(15) 0.80735(18) 0.70170(13) 0.0218(5) Uani 1 1 d . . . . .
C18 C 0.32573(15) 0.76423(19) 0.77496(14) 0.0247(5) Uani 1 1 d . . . . .
H18 H 0.262776 0.764216 0.786461 0.030 Uiso 1 1 calc R . . . .
C7 C 0.34195(15) 0.69241(18) 0.27883(14) 0.0240(5) Uani 1 1 d . . . . .
H7 H 0.280342 0.687771 0.261447 0.029 Uiso 1 1 calc R . . . .
C17 C 0.38770(17) 0.7213(2) 0.83112(15) 0.0297(5) Uani 1 1 d . . . . .
C1 C 0.38719(17) 0.58727(18) 0.15446(14) 0.0254(5) Uani 1 1 d . . . . .
C13 C 0.56617(16) 0.8669(2) 0.45259(14) 0.0253(5) Uani 1 1 d . . . . .
H13 H 0.593266 0.879505 0.402086 0.030 Uiso 1 1 calc R . . . .
C4 C 0.52407(17) 0.7032(2) 0.33163(16) 0.0377(7) Uani 1 1 d . . . . .
H4 H 0.585681 0.706131 0.349257 0.045 Uiso 1 1 calc R . . . .
C21 C 0.3523(2) 0.6631(2) 0.90453(15) 0.0369(6) Uani 1 1 d . U . . .
C3 C 0.50157(17) 0.6497(2) 0.26077(16) 0.0373(6) Uani 1 1 d . . . . .
H3 H 0.547924 0.617564 0.231230 0.045 Uiso 1 1 calc R . . . .
C16 C 0.48162(19) 0.7256(3) 0.81557(17) 0.0501(9) Uani 1 1 d . . . . .
H16 H 0.524154 0.700714 0.854224 0.060 Uiso 1 1 calc R . . . .
C15 C 0.51237(18) 0.7670(3) 0.74253(17) 0.0473(8) Uani 1 1 d . . . . .
H15 H 0.575660 0.769055 0.732576 0.057 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O5 2.3484(16) . ?
Cd1 O2 2.2793(17) 2 ?
Cd1 O9 2.4256(18) . ?
Cd1 O7 2.355(2) 2_556 ?
Cd1 O3 2.2703(17) . ?
Cd1 N1 2.3170(18) 3_676 ?
Cd2 O1 2.2085(17) . ?
Cd2 O1 2.2085(17) 3_665 ?
Cd2 O9 2.3124(16) 4_675 ?
Cd2 O9 2.3124(16) 2_545 ?
Cd2 O8 2.222(2) 1_554 ?
Cd2 O8 2.222(2) 3_666 ?
O5 C20 1.239(3) . ?
O1 C1 1.251(3) . ?
O2 C1 1.249(3) . ?
O7 C21 1.217(4) . ?
O3 C8 1.243(3) . ?
O4 C8 1.245(3) . ?
N1 C12 1.338(3) . ?
N1 C13 1.337(3) . ?
O6 C20 1.264(3) . ?
C11 C10 1.395(3) . ?
C11 C14 1.489(3) . ?
C11 C12 1.389(3) . ?
C10 H10 0.9300 . ?
C10 C9 1.383(3) . ?
C9 C5 1.492(3) . ?
C9 C13 1.384(3) . ?
O8 C21 1.241(4) . ?
C6 C5 1.404(3) . ?
C6 C8 1.519(3) . ?
C6 C7 1.394(3) . ?
C5 C4 1.396(3) . ?
C14 C19 1.404(3) . ?
C14 C15 1.395(3) . ?
C12 H12 0.9300 . ?
C2 C7 1.391(3) . ?
C2 C1 1.515(3) . ?
C2 C3 1.388(3) . ?
C20 C19 1.512(3) . ?
C19 C18 1.392(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.386(3) . ?
C7 H7 0.9300 . ?
C17 C21 1.511(3) . ?
C17 C16 1.383(4) . ?
C13 H13 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.382(4) . ?
C3 H3 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.384(4) . ?
C15 H15 0.9300 . ?

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 Cd1 O9 80.99(6) . . ?
O5 Cd1 O7 81.69(8) . 2_556 ?
O2 Cd1 O5 176.76(7) 2 . ?
O2 Cd1 O9 98.15(6) 2 . ?
O2 Cd1 O7 101.53(8) 2 2_556 ?
O2 Cd1 N1 93.81(7) 2 3_676 ?
O7 Cd1 O9 110.77(8) 2_556 . ?
O3 Cd1 O5 90.10(7) . . ?
O3 Cd1 O2 86.69(7) . 2 ?
O3 Cd1 O9 82.84(6) . . ?
O3 Cd1 O7 162.56(7) . 2_556 ?
O3 Cd1 N1 81.89(7) . 3_676 ?
N1 Cd1 O5 86.17(7) 3_676 . ?
N1 Cd1 O9 159.98(7) 3_676 . ?
N1 Cd1 O7 82.23(8) 3_676 2_556 ?
O1 Cd2 O1 180.0 3_665 . ?
O1 Cd2 O9 85.29(7) . 2_545 ?
O1 Cd2 O9 94.71(7) . 4_675 ?
O1 Cd2 O9 85.29(7) 3_665 4_675 ?
O1 Cd2 O9 94.71(7) 3_665 2_545 ?
O1 Cd2 O8 88.20(8) 3_665 3_666 ?
O1 Cd2 O8 91.80(8) 3_665 1_554 ?
O1 Cd2 O8 88.20(8) . 1_554 ?
O1 Cd2 O8 91.80(8) . 3_666 ?
O9 Cd2 O9 180.00(9) 2_545 4_675 ?
O8 Cd2 O9 91.51(12) 1_554 4_675 ?
O8 Cd2 O9 91.51(12) 3_666 2_545 ?
O8 Cd2 O9 88.49(12) 3_666 4_675 ?
O8 Cd2 O9 88.49(12) 1_554 2_545 ?
O8 Cd2 O8 180.00(12) 3_666 1_554 ?
C20 O5 Cd1 132.78(16) . . ?
C1 O1 Cd2 135.61(17) . . ?
C1 O2 Cd1 125.78(15) . 2_545 ?
Cd2 O9 Cd1 98.80(7) 2 . ?
C21 O7 Cd1 104.94(19) . 2_546 ?
C8 O3 Cd1 134.16(16) . . ?
C12 N1 Cd1 122.70(15) . 3_676 ?
C13 N1 Cd1 117.81(15) . 3_676 ?
C13 N1 C12 118.37(19) . . ?
C10 C11 C14 121.0(2) . . ?
C12 C11 C10 117.3(2) . . ?
C12 C11 C14 121.3(2) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 C11 120.5(2) . . ?
C9 C10 H10 119.7 . . ?
C10 C9 C5 123.2(2) . . ?
C10 C9 C13 117.4(2) . . ?
C13 C9 C5 119.1(2) . . ?
C21 O8 Cd2 152.7(3) . 1_556 ?
C5 C6 C8 121.21(19) . . ?
C7 C6 C5 119.4(2) . . ?
C7 C6 C8 119.07(19) . . ?
C6 C5 C9 124.2(2) . . ?
C4 C5 C9 117.4(2) . . ?
C4 C5 C6 118.4(2) . . ?
C19 C14 C11 122.7(2) . . ?
C15 C14 C11 118.4(2) . . ?
C15 C14 C19 118.5(2) . . ?
N1 C12 C11 123.0(2) . . ?
N1 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C7 C2 C1 121.8(2) . . ?
C3 C2 C7 118.8(2) . . ?
C3 C2 C1 119.4(2) . . ?
O3 C8 O4 126.4(2) . . ?
O3 C8 C6 115.1(2) . . ?
O4 C8 C6 118.4(2) . . ?
O5 C20 O6 125.7(2) . . ?
O5 C20 C19 117.8(2) . . ?
O6 C20 C19 116.6(2) . . ?
C14 C19 C20 121.72(19) . . ?
C18 C19 C14 119.3(2) . . ?
C18 C19 C20 119.00(19) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 C19 121.5(2) . . ?
C17 C18 H18 119.2 . . ?
C6 C7 H7 119.2 . . ?
C2 C7 C6 121.5(2) . . ?
C2 C7 H7 119.2 . . ?
C18 C17 C21 120.1(2) . . ?
C16 C17 C18 119.1(2) . . ?
C16 C17 C21 120.6(2) . . ?
O1 C1 C2 115.6(2) . . ?
O2 C1 O1 126.9(2) . . ?
O2 C1 C2 117.5(2) . . ?
N1 C13 C9 123.4(2) . . ?
N1 C13 H13 118.3 . . ?
C9 C13 H13 118.3 . . ?
C5 C4 H4 119.2 . . ?
C3 C4 C5 121.6(2) . . ?
C3 C4 H4 119.2 . . ?
O7 C21 O8 123.8(3) . . ?
O7 C21 C17 118.7(2) . . ?
O8 C21 C17 117.5(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C17 C16 H16 120.0 . . ?
C17 C16 C15 120.1(2) . . ?
C15 C16 H16 120.0 . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.3(2) . . ?
C16 C15 H15 119.3 . . ?

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
Cd1 O5 C20 O6 -20.4(4) . . . . ?
Cd1 O5 C20 C19 161.23(16) . . . . ?
Cd1 O2 C1 O1 -1.7(4) 2_545 . . . ?
Cd1 O2 C1 C2 179.32(16) 2_545 . . . ?
Cd1 O7 C21 O8 -16.4(4) 2_546 . . . ?
Cd1 O7 C21 C17 163.4(2) 2_546 . . . ?
Cd1 O3 C8 O4 16.4(4) . . . . ?
Cd1 O3 C8 C6 -166.07(16) . . . . ?
Cd1 N1 C12 C11 -167.64(19) 3_676 . . . ?
Cd1 N1 C13 C9 167.60(19) 3_676 . . . ?
Cd2 O1 C1 O2 37.0(4) . . . . ?
Cd2 O1 C1 C2 -144.0(2) . . . . ?
Cd2 O8 C21 O7 84.9(5) 1_556 . . . ?
Cd2 O8 C21 C17 -94.9(6) 1_556 . . . ?
O5 C20 C19 C14 -37.7(3) . . . . ?
O5 C20 C19 C18 141.2(2) . . . . ?
O6 C20 C19 C14 143.8(3) . . . . ?
O6 C20 C19 C18 -37.3(3) . . . . ?
C11 C10 C9 C5 172.6(2) . . . . ?
C11 C10 C9 C13 -0.7(4) . . . . ?
C11 C14 C19 C20 -12.6(4) . . . . ?
C11 C14 C19 C18 168.5(2) . . . . ?
C11 C14 C15 C16 -169.6(3) . . . . ?
C10 C11 C14 C19 -48.7(4) . . . . ?
C10 C11 C14 C15 124.3(3) . . . . ?
C10 C11 C12 N1 0.3(4) . . . . ?
C10 C9 C5 C6 50.6(4) . . . . ?
C10 C9 C5 C4 -127.7(3) . . . . ?
C10 C9 C13 N1 1.0(4) . . . . ?
C9 C5 C4 C3 178.2(3) . . . . ?
C6 C5 C4 C3 -0.1(4) . . . . ?
C5 C9 C13 N1 -172.6(2) . . . . ?
C5 C6 C8 O3 40.4(3) . . . . ?
C5 C6 C8 O4 -141.9(3) . . . . ?
C5 C6 C7 C2 -1.6(4) . . . . ?
C5 C4 C3 C2 -0.4(5) . . . . ?
C14 C11 C10 C9 -173.0(2) . . . . ?
C14 C11 C12 N1 173.3(2) . . . . ?
C14 C19 C18 C17 1.2(4) . . . . ?
C12 N1 C13 C9 -0.6(4) . . . . ?
C12 C11 C10 C9 0.1(4) . . . . ?
C12 C11 C14 C19 138.4(3) . . . . ?
C12 C11 C14 C15 -48.6(4) . . . . ?
C8 C6 C5 C9 9.0(4) . . . . ?
C8 C6 C5 C4 -172.7(2) . . . . ?
C8 C6 C7 C2 172.4(2) . . . . ?
C20 C19 C18 C17 -177.7(2) . . . . ?
C19 C14 C15 C16 3.7(5) . . . . ?
C19 C18 C17 C21 -172.0(2) . . . . ?
C19 C18 C17 C16 2.9(4) . . . . ?
C18 C17 C21 O7 0.4(4) . . . . ?
C18 C17 C21 O8 -179.8(3) . . . . ?
C18 C17 C16 C15 -3.7(5) . . . . ?
C7 C6 C5 C9 -177.2(2) . . . . ?
C7 C6 C5 C4 1.1(4) . . . . ?
C7 C6 C8 O3 -133.5(2) . . . . ?
C7 C6 C8 O4 44.2(3) . . . . ?
C7 C2 C1 O1 -171.5(2) . . . . ?
C7 C2 C1 O2 7.6(4) . . . . ?
C7 C2 C3 C4 -0.1(4) . . . . ?
C17 C16 C15 C14 0.4(6) . . . . ?
C1 C2 C7 C6 -177.3(2) . . . . ?
C1 C2 C3 C4 178.3(3) . . . . ?
C13 N1 C12 C11 0.0(4) . . . . ?
C13 C9 C5 C6 -136.2(3) . . . . ?
C13 C9 C5 C4 45.5(4) . . . . ?
C21 C17 C16 C15 171.2(3) . . . . ?
C3 C2 C7 C6 1.1(4) . . . . ?
C3 C2 C1 O1 10.1(4) . . . . ?
C3 C2 C1 O2 -170.8(3) . . . . ?
C16 C17 C21 O7 -174.5(3) . . . . ?
C16 C17 C21 O8 5.3(5) . . . . ?
C15 C14 C19 C20 174.4(3) . . . . ?
C15 C14 C19 C18 -4.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1978666'
loop_
_audit_author_name
_audit_author_address
'Xianglong Qu'
;Tongji university
China
;
_audit_update_record             
;
2020-01-18 deposited with the CCDC.	2020-06-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C383 H381 Cd24 N59 O169'
_chemical_formula_weight         11212.07

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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   18.4896(6)
_cell_length_b                   30.3569(10)
_cell_length_c                   23.6755(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.5990(10)
_cell_angle_gamma                90.00
_cell_volume                     12666.8(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9825
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      26.93

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.35
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5596
_exptl_absorpt_coefficient_mu    1.071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6620
_exptl_absorpt_correction_T_max  0.7057
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            177075
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         25.50
_reflns_number_total             23499
_reflns_number_gt                18380
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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 > 2sigma(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)+(0.0802P)²+82.1581P] 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         23499
_refine_ls_number_parameters     1672
_refine_ls_number_restraints     663
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0612
_refine_ls_wR_factor_ref         0.1672
_refine_ls_wR_factor_gt          0.1559
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.037
_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 0.35700(2) 0.830501(15) 0.436345(18) 0.02031(11) Uani 1 1 d . A .
Cd2 Cd 0.86918(2) 1.081476(15) 0.451761(18) 0.02164(12) Uani 1 1 d DU . .
Cd3 Cd 0.62523(2) 0.675359(15) 0.543718(19) 0.02093(12) Uani 1 1 d . A .
Cd4 Cd 0.24305(2) 0.660210(17) 0.73424(2) 0.02533(12) Uani 1 1 d D . .
Cd5 Cd -0.16423(3) 0.592763(16) 0.427974(19) 0.02572(13) Uani 1 1 d . . .
Cd6 Cd 0.23835(2) 0.573344(16) 0.252560(19) 0.02412(12) Uani 1 1 d . . .
N1 N -0.0862(3) 0.6352(2) 0.5053(2) 0.0317(13) Uani 1 1 d . . .
N2 N 0.4332(3) 0.87595(18) 0.5112(2) 0.0266(12) Uani 1 1 d . . .
N3 N 0.9431(3) 1.12475(18) 0.5296(2) 0.0268(12) Uani 1 1 d . B .
N4 N 0.5484(3) 0.62923(18) 0.4688(2) 0.0271(12) Uani 1 1 d . . .
N5 N 0.4380(5) 0.7752(3) 0.4806(4) 0.0988(14) Uani 1 1 d DU . .
N6 N 0.4318(5) 0.7614(3) 0.5363(5) 0.0989(14) Uani 0.823(10) 1 d PDU A 1
H6 H 0.3984 0.7703 0.5524 0.119 Uiso 0.823(10) 1 calc PR A 1
N7 N 0.4890(6) 0.7311(3) 0.5602(4) 0.0990(14) Uani 0.823(10) 1 d PDU A 1
N8 N 0.5306(5) 0.7255(3) 0.5198(4) 0.0986(14) Uani 1 1 d DU . .
N6' N 0.4967(13) 0.7826(10) 0.4553(14) 0.0989(14) Uani 0.177(10) 1 d PD A 2
H6' H 0.4973 0.8026 0.4297 0.119 Uiso 0.177(10) 1 calc PR A 2
N7' N 0.5543(13) 0.7515(10) 0.4795(14) 0.0990(14) Uani 0.177(10) 1 d PD A 2
N9 N 0.9658(5) 1.0310(3) 0.4743(4) 0.0257(4) Uani 0.50 1 d PDU B -1
N10 N 1.0128(5) 1.0338(3) 0.4383(4) 0.0261(4) Uani 0.50 1 d PDU B -1
N11 N 1.0673(5) 0.9995(3) 0.4548(4) 0.0270(5) Uani 0.50 1 d PDU . -1
H11 H 1.0998 0.9926 0.4368 0.032 Uiso 0.50 1 calc PR . -1
N12 N 1.0591(5) 0.9791(3) 0.5048(4) 0.0263(5) Uani 0.50 1 d PDU . -1
N13 N 0.0080(10) 0.7769(6) 0.7568(8) 0.104(2) Uani 0.50 1 d PDU . .
N14 N 0.1735(17) 0.5899(11) 0.4957(14) 0.106(3) Uani 0.25 1 d PDU . .
N15 N 0.2585(13) 0.4989(9) 0.6913(9) 0.120(4) Uani 0.45 1 d PDU . .
H15A H 0.2552 0.4721 0.6747 0.144 Uiso 0.45 1 calc PR . .
H15B H 0.2122 0.5113 0.6787 0.144 Uiso 0.45 1 calc PR . .
N16 N 0.4207(7) 0.7595(4) 0.7244(7) 0.103(2) Uani 0.70 1 d PDU . .
H16A H 0.4091 0.7307 0.7203 0.124 Uiso 0.70 1 calc PR . .
H16B H 0.4173 0.7683 0.7599 0.124 Uiso 0.70 1 calc PR . .
N17 N 0.4389(14) 0.4768(11) 0.2418(11) 0.124(6) Uani 0.40 1 d PDU . .
H17A H 0.4178 0.4561 0.2592 0.149 Uiso 0.40 1 calc PR . .
H17B H 0.4253 0.5033 0.2522 0.149 Uiso 0.40 1 calc PR . .
N18 N 0.0303(10) 0.4615(7) 0.3072(11) 0.134(6) Uani 0.50 1 d PDU . .
H18A H 0.0253 0.4726 0.3411 0.161 Uiso 0.50 1 calc PR . .
H18B H 0.0039 0.4361 0.3000 0.161 Uiso 0.50 1 calc PR . .
N19 N 0.3153(7) 0.7113(5) 0.3586(6) 0.1003(15) Uani 0.70 1 d PDU . .
H19A H 0.3452 0.7093 0.3349 0.120 Uiso 0.70 1 calc PR . .
H19B H 0.3197 0.7388 0.3733 0.120 Uiso 0.70 1 calc PR . .
N20 N 0.6591(7) 0.7975(5) 0.6358(6) 0.0994(14) Uani 0.70 1 d PDU . .
H20A H 0.6446 0.7691 0.6310 0.119 Uiso 0.70 1 calc PR . .
H20B H 0.6380 0.8098 0.6616 0.119 Uiso 0.70 1 calc PR . .
N21 N 0.2964(9) 0.5692(5) 0.8478(8) 0.121(4) Uani 0.45 1 d PDU . .
H21A H 0.2906 0.5672 0.8088 0.145 Uiso 0.45 1 calc PRD . .
H21B H 0.3032 0.5978 0.8577 0.145 Uiso 0.45 1 calc PR . .
N22 N 0.333(6) 0.590(3) 0.043(2) 0.124(6) Uani 0.10 1 d PDU . .
H22A H 0.3601 0.6154 0.0486 0.149 Uiso 0.10 1 calc PR . .
H22B H 0.3036 0.5913 0.0676 0.149 Uiso 0.10 1 calc PR . .
O1 O 0.2810(3) 0.81562(17) 0.5066(2) 0.0427(13) Uani 1 1 d . . .
O2 O 0.2559(3) 0.78056(17) 0.4226(2) 0.0364(12) Uani 1 1 d . . .
O3 O 0.1855(3) 0.65681(18) 0.6282(2) 0.0453(13) Uani 1 1 d . . .
O4 O 0.2042(3) 0.72229(18) 0.6674(2) 0.0484(14) Uani 1 1 d . . .
O5 O 0.1235(3) 0.6625(2) 0.7426(3) 0.0503(15) Uani 1 1 d . . .
O6 O 0.0741(3) 0.6018(2) 0.6943(3) 0.0616(17) Uani 1 1 d D . .
O7 O 0.4258(3) 0.8561(2) 0.3711(2) 0.0581(17) Uani 1 1 d . . .
O8 O 0.3345(3) 0.8092(2) 0.3352(2) 0.0506(15) Uani 1 1 d . . .
O9 O 0.5967(9) 0.8541(4) 0.7051(7) 0.068(4) Uani 0.596(17) 1 d PDU C 1
O10 O 0.6248(7) 0.9147(5) 0.7616(5) 0.051(2) Uani 0.596(17) 1 d PDU . 1
O9' O 0.6212(12) 0.8669(9) 0.7280(11) 0.068(4) Uani 0.404(17) 1 d P C 2
O10' O 0.6163(10) 0.9353(8) 0.7521(8) 0.051(2) Uani 0.404(17) 1 d P . 2
O11 O -0.0827(3) 0.6167(2) 0.3711(2) 0.0572(16) Uani 1 1 d U . .
O12 O -0.1817(3) 0.5773(2) 0.3265(2) 0.0490(14) Uani 1 1 d . . .
O13 O 0.1964(3) 0.58422(16) 0.1481(2) 0.0357(11) Uani 1 1 d . . .
O14 O 0.1904(3) 0.51637(17) 0.1783(2) 0.0455(14) Uani 1 1 d . . .
O15 O 0.7934(3) 1.06601(18) 0.5226(2) 0.0443(13) Uani 1 1 d . B .
O16 O 0.7653(3) 1.03377(17) 0.4361(2) 0.0386(12) Uani 1 1 d . B .
O17 O 0.2920(3) 0.65346(19) 0.8403(2) 0.0475(14) Uani 1 1 d . . .
O18 O 0.2774(4) 0.7200(2) 0.8065(2) 0.0593(17) Uani 1 1 d . . .
O19 O 0.7240(3) 0.72542(17) 0.5543(2) 0.0374(12) Uani 1 1 d . . .
O20 O 0.6864(3) 0.69581(18) 0.4660(2) 0.0454(14) Uani 1 1 d . . .
O21 O 0.3617(3) 0.6715(2) 0.7285(2) 0.0540(16) Uani 1 1 d . . .
O22 O 0.3926(4) 0.6073(2) 0.7733(3) 0.0696(19) Uani 1 1 d . . .
O23 O 0.5687(4) 0.6441(2) 0.6116(2) 0.0661(19) Uani 1 1 d . . .
O24 O 0.6531(3) 0.6945(2) 0.6500(2) 0.0546(16) Uani 1 1 d . . .
O25 O 0.2904(3) 0.58482(17) 0.3574(2) 0.0397(12) Uani 1 1 d . . .
O26 O 0.2689(3) 0.51723(18) 0.3274(2) 0.0495(15) Uani 1 1 d . . .
O27 O -0.2254(3) 0.57224(17) 0.5013(2) 0.0419(13) Uani 1 1 d . . .
O28 O -0.2638(3) 0.53982(18) 0.4154(2) 0.0441(13) Uani 1 1 d . . .
O29 O 0.3475(3) 0.6244(2) 0.2588(3) 0.0528(15) Uani 1 1 d . . .
O30 O 0.3564(3) 0.5542(2) 0.2448(3) 0.0540(15) Uani 1 1 d . . .
O31 O 0.8586(3) 1.0758(2) 0.3526(2) 0.0577(17) Uani 1 1 d . B .
O32 O 0.9706(8) 1.0940(5) 0.4003(5) 0.059(3) Uani 0.544(14) 1 d PU B 1
O32' O 0.9513(9) 1.1213(6) 0.3912(6) 0.059(3) Uani 0.456(14) 1 d P B 2
O33 O 0.2736(3) 0.88798(17) 0.4050(2) 0.0451(13) Uani 1 1 d . . .
H33C H 0.2630 0.9018 0.3722 0.054 Uiso 1 1 d R A .
H33D H 0.2533 0.9016 0.4277 0.054 Uiso 1 1 d R . .
O34 O 0.7892(3) 1.14073(17) 0.4212(2) 0.0450(13) Uani 1 1 d . B .
H34C H 0.7676 1.1558 0.4416 0.054 Uiso 1 1 d R . .
H34D H 0.7988 1.1576 0.3956 0.054 Uiso 1 1 d R . .
O35 O -0.2466(3) 0.64955(17) 0.3947(2) 0.0459(13) Uani 1 1 d . . .
H35B H -0.2235 0.6695 0.3818 0.055 Uiso 1 1 d R . .
H35C H -0.2625 0.6604 0.4218 0.055 Uiso 1 1 d R . .
O36 O 0.7119(3) 0.61861(17) 0.5757(2) 0.0452(13) Uani 1 1 d . . .
H36A H 0.6969 0.5953 0.5558 0.054 Uiso 1 1 d R A .
H36B H 0.7518 0.6234 0.5660 0.054 Uiso 1 1 d R . .
O37 O 0.2239(3) 0.58488(19) 0.7252(3) 0.0640(17) Uani 1 1 d D . .
H37B H 0.2015 0.5892 0.6886 0.077 Uiso 1 1 d RD . .
H37C H 0.1872(6) 0.5825(7) 0.7396(7) 0.077 Uiso 1 1 d D . .
O38 O -0.0811(5) 0.5346(3) 0.4578(4) 0.106(3) Uani 1 1 d U . .
H38C H -0.0337 0.5397 0.4689 0.127 Uiso 1 1 d R . .
H38D H -0.0883 0.5089 0.4692 0.127 Uiso 1 1 d R . .
O39 O 0.0183(10) 0.7908(5) 0.6650(8) 0.104(2) Uani 0.50 1 d PDU . .
O40 O 0.0884(17) 0.5430(10) 0.4990(16) 0.106(3) Uani 0.25 1 d PDU . .
O41 O 0.7504(9) 0.6927(4) 0.2934(5) 0.074(3) Uani 0.50 1 d PU . .
H41C H 0.7605 0.7198 0.3005 0.089 Uiso 0.50 1 d PR . .
H41D H 0.7277 0.6899 0.2566 0.089 Uiso 0.50 1 d PR . .
O42 O 0.9211(9) 0.7092(4) 0.3338(5) 0.074(3) Uani 0.50 1 d PU . .
H42C H 0.8731 0.7110 0.3195 0.089 Uiso 0.50 1 d PR . .
H42D H 0.9318 0.6833 0.3474 0.089 Uiso 0.50 1 d PR . .
O43 O 0.7056(10) 0.5701(4) 0.6736(6) 0.088(4) Uani 0.50 1 d PU . .
H43C H 0.7223 0.5854 0.6503 0.106 Uiso 0.50 1 d PR . .
H43D H 0.7142 0.5428 0.6708 0.106 Uiso 0.50 1 d PR . .
O44 O 0.4385(8) 0.9471(4) 0.3418(5) 0.062(2) Uani 0.50 1 d PU . .
H44C H 0.4282 0.9211 0.3500 0.074 Uiso 0.50 1 d PR . .
H44D H 0.3994 0.9631 0.3371 0.074 Uiso 0.50 1 d PR . .
O45 O 0.2371(7) 0.9339(4) 0.2998(5) 0.062(2) Uani 0.50 1 d PU . .
H45C H 0.2593 0.9585 0.3094 0.074 Uiso 0.50 1 d PR . .
H45D H 0.2262 0.9310 0.2625 0.074 Uiso 0.50 1 d PR . .
O46 O 0.1753(10) 0.8096(5) 0.6651(8) 0.100(2) Uani 0.50 1 d PU . .
H46C H 0.1918 0.7834 0.6658 0.120 Uiso 0.50 1 d PR . .
H46D H 0.1292 0.8083 0.6647 0.120 Uiso 0.50 1 d PR . .
O47 O 0.5535(10) 0.5574(4) 0.6492(5) 0.089(4) Uani 0.50 1 d PU . .
H47C H 0.5447 0.5834 0.6355 0.107 Uiso 0.50 1 d PR . .
H47D H 0.6013 0.5536 0.6604 0.107 Uiso 0.50 1 d PR . .
C1 C -0.0274(4) 0.6572(2) 0.4963(3) 0.0298(15) Uani 1 1 d . . .
H1 H -0.0195 0.6549 0.4595 0.036 Uiso 1 1 calc R . .
C2 C 0.0217(3) 0.6830(2) 0.5389(3) 0.0232(13) Uani 1 1 d . . .
C3 C 0.0109(3) 0.6849(2) 0.5940(3) 0.0235(13) Uani 1 1 d . . .
H3 H 0.0438 0.7015 0.6239 0.028 Uiso 1 1 calc R . .
C4 C -0.0489(3) 0.6622(2) 0.6053(3) 0.0227(13) Uani 1 1 d . . .
C5 C -0.0967(4) 0.6385(2) 0.5588(3) 0.0307(16) Uani 1 1 d . . .
H5 H -0.1381 0.6241 0.5649 0.037 Uiso 1 1 calc R . .
C6 C 0.1819(3) 0.6971(2) 0.6233(3) 0.0271(15) Uani 1 1 d . . .
C7 C 0.0695(4) 0.6381(3) 0.7171(3) 0.0307(16) Uani 1 1 d . . .
C8 C 0.3865(4) 0.8323(3) 0.3297(3) 0.0345(17) Uani 1 1 d . . .
C9 C 0.2451(4) 0.7873(2) 0.4718(3) 0.0267(14) Uani 1 1 d . A .
C10 C 0.0815(3) 0.7085(2) 0.5224(3) 0.0246(14) Uani 1 1 d . A .
C11 C 0.1536(4) 0.7170(2) 0.5630(3) 0.0259(14) Uani 1 1 d . . .
C12 C 0.2040(4) 0.7443(2) 0.5459(3) 0.0269(14) Uani 1 1 d . A .
H12 H 0.2497 0.7521 0.5737 0.032 Uiso 1 1 calc R . .
C13 C 0.1877(3) 0.7602(2) 0.4887(3) 0.0255(14) Uani 1 1 d . . .
C14 C 0.1191(4) 0.7498(2) 0.4481(3) 0.0302(15) Uani 1 1 d . A .
H14 H 0.1086 0.7589 0.4089 0.036 Uiso 1 1 calc R . .
C15 C 0.0654(4) 0.7256(2) 0.4657(3) 0.0300(15) Uani 1 1 d . . .
H15 H 0.0176 0.7210 0.4388 0.036 Uiso 1 1 calc R A .
C16 C -0.0646(3) 0.6639(2) 0.6634(3) 0.0238(14) Uani 1 1 d . . .
C17 C -0.0084(3) 0.6536(2) 0.7160(3) 0.0256(14) Uani 1 1 d . . .
C18 C -0.0256(4) 0.6547(2) 0.7690(3) 0.0308(15) Uani 1 1 d . . .
H18 H 0.0118 0.6476 0.8040 0.037 Uiso 1 1 calc R . .
C19 C -0.0971(4) 0.6661(2) 0.7711(3) 0.0314(16) Uani 1 1 d . . .
C20 C -0.1523(4) 0.6769(3) 0.7186(3) 0.0347(17) Uani 1 1 d . . .
H20 H -0.2005 0.6850 0.7192 0.042 Uiso 1 1 calc R . .
C21 C -0.1360(4) 0.6756(2) 0.6657(3) 0.0315(16) Uani 1 1 d . . .
H21 H -0.1736 0.6827 0.6308 0.038 Uiso 1 1 calc R . .
C22 C 0.4223(3) 0.8765(2) 0.5648(3) 0.0252(14) Uani 1 1 d . . .
H22 H 0.3846 0.8585 0.5709 0.030 Uiso 1 1 calc R . .
C23 C 0.4641(3) 0.9024(2) 0.6114(3) 0.0229(13) Uani 1 1 d . C .
C24 C 0.5200(3) 0.9292(2) 0.6012(3) 0.0210(13) Uani 1 1 d . . .
H24 H 0.5487 0.9473 0.6313 0.025 Uiso 1 1 calc R . .
C25 C 0.5333(3) 0.9291(2) 0.5464(3) 0.0208(13) Uani 1 1 d . . .
C26 C 0.4879(3) 0.9011(2) 0.5028(3) 0.0246(14) Uani 1 1 d . . .
H26 H 0.4965 0.9002 0.4661 0.030 Uiso 1 1 calc R . .
C27 C 0.5811(4) 0.8887(3) 0.7298(3) 0.055(3) Uani 1 1 d D . .
C28 C -0.1239(4) 0.5975(3) 0.3259(3) 0.0349(17) Uani 1 1 d . . .
C29 C 0.4450(3) 0.9017(2) 0.6683(3) 0.0227(13) Uani 1 1 d . . .
C30 C 0.4983(4) 0.8959(2) 0.7229(3) 0.0268(14) Uani 1 1 d . C .
C31 C 0.4745(4) 0.8951(2) 0.7736(3) 0.0317(16) Uani 1 1 d . . .
H31 H 0.5102 0.8904 0.8104 0.038 Uiso 1 1 calc R C .
C32 C 0.4000(4) 0.9011(2) 0.7708(3) 0.0289(15) Uani 1 1 d . . .
C33 C 0.3467(4) 0.9071(3) 0.7155(3) 0.0341(17) Uani 1 1 d . . .
H33 H 0.2957 0.9110 0.7124 0.041 Uiso 1 1 calc R C .
C34 C 0.3697(4) 0.9073(3) 0.6657(3) 0.0357(17) Uani 1 1 d . C .
H34 H 0.3336 0.9113 0.6289 0.043 Uiso 1 1 calc R . .
C35 C 0.1825(3) 0.5443(2) 0.1378(3) 0.0263(15) Uani 1 1 d . . .
C36 C 0.7554(4) 1.0394(2) 0.4853(3) 0.0296(15) Uani 1 1 d . . .
C37 C 0.5907(3) 0.9576(2) 0.5323(3) 0.0200(13) Uani 1 1 d . . .
C38 C 0.6582(3) 0.9712(2) 0.5751(3) 0.0226(13) Uani 1 1 d . . .
C39 C 0.7088(3) 0.9986(2) 0.5587(3) 0.0265(14) Uani 1 1 d . . .
H39 H 0.7521 1.0083 0.5876 0.032 Uiso 1 1 calc R B .
C40 C 0.6968(4) 1.0118(2) 0.5012(3) 0.0248(14) Uani 1 1 d . B .
C41 C 0.6307(4) 0.9986(2) 0.4584(3) 0.0288(15) Uani 1 1 d . . .
H41 H 0.6221 1.0069 0.4191 0.035 Uiso 1 1 calc R B .
C42 C 0.5778(3) 0.9732(2) 0.4739(3) 0.0254(14) Uani 1 1 d . B .
H42 H 0.5325 0.9661 0.4452 0.031 Uiso 1 1 calc R . .
C43 C 1.0012(4) 1.1470(2) 0.5210(3) 0.0280(15) Uani 1 1 d . . .
H43 H 1.0108 1.1441 0.4848 0.034 Uiso 1 1 calc R B .
C44 C 1.0482(3) 1.1743(2) 0.5638(3) 0.0235(13) Uani 1 1 d . . .
C45 C 1.0343(3) 1.1774(2) 0.6183(3) 0.0239(14) Uani 1 1 d . . .
H45 H 1.0648 1.1951 0.6482 0.029 Uiso 1 1 calc R B .
C46 C 0.9743(3) 1.1538(2) 0.6278(3) 0.0219(13) Uani 1 1 d . B .
C47 C 0.9299(4) 1.1285(2) 0.5814(3) 0.0265(14) Uani 1 1 d . . .
H47 H 0.8889 1.1133 0.5870 0.032 Uiso 1 1 calc R B .
C48 C 0.2960(4) 0.6939(3) 0.8487(3) 0.0344(17) Uani 1 1 d . . .
C49 C 0.7282(4) 0.7212(2) 0.5031(3) 0.0262(14) Uani 1 1 d . A .
C50 C 0.8921(3) 0.7995(2) 0.4517(3) 0.0238(14) Uani 1 1 d . . .
C51 C 0.8223(3) 0.7887(2) 0.4106(3) 0.0249(14) Uani 1 1 d . . .
C52 C 0.7720(4) 0.7620(2) 0.4278(3) 0.0303(15) Uani 1 1 d . A .
H52 H 0.7273 0.7534 0.3996 0.036 Uiso 1 1 calc R . .
C53 C 0.7860(4) 0.7480(2) 0.4851(3) 0.0280(15) Uani 1 1 d . . .
C54 C 0.8547(4) 0.7597(2) 0.5267(3) 0.0306(15) Uani 1 1 d . A .
H54 H 0.8645 0.7514 0.5662 0.037 Uiso 1 1 calc R . .
C55 C 0.9074(4) 0.7833(2) 0.5095(3) 0.0301(15) Uani 1 1 d . . .
H55 H 0.9546 0.7888 0.5369 0.036 Uiso 1 1 calc R A .
C56 C 0.4079(4) 0.6420(3) 0.7535(3) 0.0358(18) Uani 1 1 d . . .
C57 C 0.6036(4) 0.6683(3) 0.6537(3) 0.0403(18) Uani 1 1 d . . .
C58 C 0.9553(3) 1.1573(2) 0.6842(3) 0.0227(13) Uani 1 1 d . . .
C59 C 1.0103(3) 1.1520(2) 0.7396(3) 0.0261(14) Uani 1 1 d . . .
C60 C 0.9894(4) 1.1554(2) 0.7912(3) 0.0329(16) Uani 1 1 d . . .
H60 H 1.0260 1.1516 0.8277 0.039 Uiso 1 1 calc R B .
C61 C 0.9151(4) 1.1643(2) 0.7893(3) 0.0313(16) Uani 1 1 d . . .
C62 C 0.8612(4) 1.1702(3) 0.7344(3) 0.0353(17) Uani 1 1 d . . .
H62 H 0.8115 1.1770 0.7325 0.042 Uiso 1 1 calc R B .
C63 C 0.8805(3) 1.1661(2) 0.6827(3) 0.0292(15) Uani 1 1 d . B .
H63 H 0.8433 1.1692 0.6464 0.035 Uiso 1 1 calc R . .
C64 C 0.4982(3) 0.6030(2) 0.4827(3) 0.0233(14) Uani 1 1 d . . .
H64 H 0.4932 0.6051 0.5205 0.028 Uiso 1 1 calc R . .
C65 C 0.4533(3) 0.5729(2) 0.4436(3) 0.0221(13) Uani 1 1 d . . .
C66 C 0.4610(3) 0.5704(2) 0.3868(3) 0.0220(13) Uani 1 1 d . . .
H66 H 0.4325 0.5502 0.3596 0.026 Uiso 1 1 calc R . .
C67 C 0.5118(3) 0.5983(2) 0.3711(3) 0.0235(13) Uani 1 1 d . . .
C68 C 0.5540(4) 0.6272(2) 0.4140(3) 0.0268(14) Uani 1 1 d . . .
H68 H 0.5880 0.6460 0.4040 0.032 Uiso 1 1 calc R . .
C69 C 0.2956(3) 0.5449(2) 0.3669(3) 0.0272(15) Uani 1 1 d . . .
C70 C -0.2654(4) 0.5440(2) 0.4668(3) 0.0270(14) Uani 1 1 d . . .
C71 C 0.4029(3) 0.5432(2) 0.4649(3) 0.0222(13) Uani 1 1 d . . .
C72 C 0.3317(3) 0.5287(2) 0.4288(3) 0.0229(13) Uani 1 1 d . . .
C73 C 0.2903(4) 0.4994(2) 0.4514(3) 0.0273(14) Uani 1 1 d . . .
H73 H 0.2447 0.4886 0.4265 0.033 Uiso 1 1 calc R . .
C74 C 0.3145(4) 0.4855(2) 0.5098(3) 0.0260(14) Uani 1 1 d . . .
C75 C 0.3842(4) 0.5005(2) 0.5462(3) 0.0298(15) Uani 1 1 d . . .
H75 H 0.4012 0.4923 0.5859 0.036 Uiso 1 1 calc R . .
C76 C 0.4279(4) 0.5277(2) 0.5231(3) 0.0283(15) Uani 1 1 d . . .
H76 H 0.4757 0.5360 0.5471 0.034 Uiso 1 1 calc R . .
C77 C 0.3849(4) 0.5915(3) 0.2534(3) 0.0351(17) Uani 1 1 d . . .
C78 C 0.9192(5) 1.0919(3) 0.3520(3) 0.052(2) Uani 1 1 d . . .
C79 C 0.5261(4) 0.5968(2) 0.3124(3) 0.0255(14) Uani 1 1 d . . .
C80 C 0.4685(4) 0.5951(2) 0.2582(3) 0.0278(15) Uani 1 1 d . . .
C81 C 0.4873(4) 0.5945(3) 0.2053(3) 0.0378(18) Uani 1 1 d . . .
H81 H 0.4489 0.5939 0.1694 0.045 Uiso 1 1 calc RD . .
C82 C 0.5621(4) 0.5948(3) 0.2056(3) 0.0359(17) Uani 1 1 d . . .
C83 C 0.6183(4) 0.5958(3) 0.2591(3) 0.0376(17) Uani 1 1 d . . .
H83 H 0.6689 0.5957 0.2597 0.045 Uiso 1 1 calc RD . .
C84 C 0.6010(4) 0.5969(3) 0.3118(3) 0.0358(17) Uani 1 1 d . . .
H84 H 0.6400 0.5976 0.3474 0.043 Uiso 1 1 calc R . .
C85 C 0.4989(6) 0.7532(4) 0.4740(5) 0.0988(14) Uani 0.823(10) 1 d PDU A 1
H85 H 0.5169 0.7567 0.4415 0.119 Uiso 0.823(10) 1 calc PR A 1
C85' C 0.4585(10) 0.7395(7) 0.5200(11) 0.0988(14) Uani 0.177(10) 1 d PDU A 2
H85' H 0.4296 0.7274 0.5421 0.119 Uiso 0.177(10) 1 calc PR A 2
C86 C 0.9945(6) 0.9977(4) 0.5150(4) 0.0257(4) Uani 0.50 1 d PDU B -1
H86 H 0.9741 0.9890 0.5446 0.031 Uiso 0.50 1 calc PR B -1
C87 C -0.0190(11) 0.7857(8) 0.6994(8) 0.104(2) Uani 0.50 1 d PDU . .
H87 H -0.0714 0.7882 0.6837 0.125 Uiso 0.50 1 calc PR . .
C88 C 0.0805(11) 0.7551(7) 0.7837(11) 0.105(2) Uani 0.50 1 d PDU . .
H88A H 0.0863 0.7313 0.7587 0.157 Uiso 0.50 1 calc PR . .
H88B H 0.0818 0.7437 0.8219 0.157 Uiso 0.50 1 calc PR . .
H88C H 0.1210 0.7758 0.7883 0.157 Uiso 0.50 1 calc PR . .
C89 C -0.0442(13) 0.7833(8) 0.7934(10) 0.104(2) Uani 0.50 1 d PDU . .
H89A H -0.0327 0.8108 0.8144 0.156 Uiso 0.50 1 calc PR . .
H89B H -0.0376 0.7596 0.8213 0.156 Uiso 0.50 1 calc PR . .
H89C H -0.0957 0.7837 0.7681 0.156 Uiso 0.50 1 calc PR . .
C90 C 0.141(2) 0.5661(13) 0.5290(13) 0.106(3) Uani 0.25 1 d PDU . .
H90 H 0.1565 0.5668 0.5702 0.128 Uiso 0.25 1 calc PR . .
C91 C 0.2494(18) 0.6089(14) 0.523(2) 0.106(3) Uani 0.25 1 d PDU . .
H91A H 0.2783 0.5896 0.5541 0.159 Uiso 0.25 1 calc PR . .
H91B H 0.2444 0.6371 0.5401 0.159 Uiso 0.25 1 calc PR . .
H91C H 0.2751 0.6124 0.4939 0.159 Uiso 0.25 1 calc PR . .
C92 C 0.134(2) 0.5983(16) 0.4327(14) 0.106(3) Uani 0.25 1 d PDU . .
H92A H 0.1518 0.5778 0.4089 0.159 Uiso 0.25 1 calc PR . .
H92B H 0.1446 0.6278 0.4229 0.159 Uiso 0.25 1 calc PR . .
H92C H 0.0805 0.5947 0.4253 0.159 Uiso 0.25 1 calc PR . .
C93 C 0.2797(11) 0.4933(5) 0.7571(9) 0.120(4) Uani 0.45 1 d PDU . .
H93A H 0.2860 0.4626 0.7668 0.180 Uiso 0.45 1 calc PR . .
H93B H 0.2402 0.5052 0.7713 0.180 Uiso 0.45 1 calc PRD . .
H93C H 0.3263 0.5086 0.7755 0.180 Uiso 0.45 1 calc PRD . .
C94 C 0.3102(15) 0.5254(8) 0.6700(12) 0.120(4) Uani 0.45 1 d PDU . .
H94A H 0.2821 0.5478 0.6437 0.179 Uiso 0.45 1 calc PR . .
H94B H 0.3358 0.5070 0.6493 0.179 Uiso 0.45 1 calc PR . .
H94C H 0.3468 0.5391 0.7030 0.179 Uiso 0.45 1 calc PR . .
C95 C 0.4993(8) 0.7661(6) 0.7227(9) 0.104(2) Uani 0.70 1 d PDU . .
H95A H 0.4989 0.7850 0.6902 0.156 Uiso 0.70 1 calc PR . .
H95B H 0.5209 0.7381 0.7178 0.156 Uiso 0.70 1 calc PR . .
H95C H 0.5291 0.7793 0.7591 0.156 Uiso 0.70 1 calc PR . .
C96 C 0.3662(8) 0.7843(5) 0.6775(8) 0.103(2) Uani 0.70 1 d PDU . .
H96A H 0.3770 0.8152 0.6829 0.154 Uiso 0.70 1 calc PR . .
H96B H 0.3157 0.7787 0.6790 0.154 Uiso 0.70 1 calc PR . .
H96C H 0.3702 0.7753 0.6397 0.154 Uiso 0.70 1 calc PR . .
C97 C 0.5233(15) 0.4726(13) 0.2648(14) 0.124(6) Uani 0.40 1 d PDU . .
H97A H 0.5369 0.4420 0.2703 0.185 Uiso 0.40 1 calc PR . .
H97B H 0.5416 0.4877 0.3020 0.185 Uiso 0.40 1 calc PR . .
H97C H 0.5456 0.4854 0.2369 0.185 Uiso 0.40 1 calc PR . .
C98 C 0.4086(18) 0.4720(13) 0.1776(12) 0.124(6) Uani 0.40 1 d PDU . .
H98A H 0.4489 0.4753 0.1602 0.186 Uiso 0.40 1 calc PR . .
H98B H 0.3708 0.4942 0.1622 0.186 Uiso 0.40 1 calc PR . .
H98C H 0.3861 0.4434 0.1683 0.186 Uiso 0.40 1 calc PR . .
C99 C -0.0056(12) 0.4923(8) 0.2594(13) 0.134(6) Uani 0.50 1 d PDU . .
H99A H 0.0319 0.5124 0.2539 0.200 Uiso 0.50 1 calc PR . .
H99B H -0.0444 0.5086 0.2696 0.200 Uiso 0.50 1 calc PR . .
H99C H -0.0277 0.4763 0.2234 0.200 Uiso 0.50 1 calc PR . .
C100 C 0.1104(10) 0.4509(8) 0.3175(15) 0.133(6) Uani 0.50 1 d PDU . .
H10A H 0.1147 0.4220 0.3024 0.200 Uiso 0.50 1 calc PR . .
H10B H 0.1365 0.4517 0.3592 0.200 Uiso 0.50 1 calc PR . .
H10C H 0.1326 0.4721 0.2975 0.200 Uiso 0.50 1 calc PR . .
C101 C 0.2365(8) 0.7040(6) 0.3227(7) 0.1017(17) Uani 0.70 1 d PDU . .
H10D H 0.2280 0.6731 0.3150 0.153 Uiso 0.70 1 calc PR . .
H10E H 0.2267 0.7196 0.2859 0.153 Uiso 0.70 1 calc PR . .
H10F H 0.2030 0.7146 0.3438 0.153 Uiso 0.70 1 calc PR . .
C102 C 0.3424(10) 0.6806(6) 0.4072(7) 0.1009(16) Uani 0.70 1 d PDU . .
H10G H 0.3000 0.6662 0.4146 0.151 Uiso 0.70 1 calc PR . .
H10H H 0.3709 0.6962 0.4420 0.151 Uiso 0.70 1 calc PR . .
H10I H 0.3744 0.6590 0.3971 0.151 Uiso 0.70 1 calc PR . .
C103 C 0.6317(9) 0.8200(6) 0.5794(6) 0.0996(15) Uani 0.70 1 d PDU . .
H10J H 0.6648 0.8442 0.5784 0.149 Uiso 0.70 1 calc PR . .
H10K H 0.5814 0.8309 0.5743 0.149 Uiso 0.70 1 calc PR . .
H10L H 0.6306 0.7998 0.5479 0.149 Uiso 0.70 1 calc PR . .
C104 C 0.7429(7) 0.7998(6) 0.6603(7) 0.1003(17) Uani 0.70 1 d PDU . .
H10M H 0.7603 0.8278 0.6510 0.150 Uiso 0.70 1 calc PR . .
H10N H 0.7652 0.7767 0.6433 0.150 Uiso 0.70 1 calc PR . .
H10O H 0.7574 0.7961 0.7026 0.150 Uiso 0.70 1 calc PR . .
C105 C 0.3657(11) 0.5461(10) 0.8789(13) 0.121(4) Uani 0.45 1 d PDU . .
H10P H 0.3833 0.5561 0.9192 0.181 Uiso 0.45 1 calc PR . .
H10Q H 0.4037 0.5520 0.8598 0.181 Uiso 0.45 1 calc PR . .
H10R H 0.3560 0.5150 0.8782 0.181 Uiso 0.45 1 calc PR . .
C106 C 0.2245(11) 0.5554(11) 0.8569(14) 0.121(4) Uani 0.45 1 d PDU . .
H10S H 0.2153 0.5249 0.8465 0.181 Uiso 0.45 1 calc PR . .
H10T H 0.1837 0.5729 0.8324 0.181 Uiso 0.45 1 calc PR . .
H10U H 0.2274 0.5594 0.8978 0.181 Uiso 0.45 1 calc PR . .
C107 C 0.384(6) 0.553(2) 0.059(4) 0.124(6) Uani 0.10 1 d PDU . .
H10V H 0.3956 0.5469 0.1010 0.186 Uiso 0.10 1 calc PRD . .
H10W H 0.4307 0.5594 0.0506 0.186 Uiso 0.10 1 calc PR . .
H10$ H 0.3611 0.5273 0.0372 0.186 Uiso 0.10 1 calc PR . .
C108 C 0.283(7) 0.589(4) -0.018(2) 0.124(6) Uani 0.10 1 d PDU . .
H11A H 0.2334 0.5990 -0.0203 0.186 Uiso 0.10 1 calc PR . .
H11B H 0.2800 0.5590 -0.0327 0.186 Uiso 0.10 1 calc PR . .
H11C H 0.3037 0.6073 -0.0427 0.186 Uiso 0.10 1 calc PR . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N5 2.282(8) . ?
Cd1 O33 2.298(5) . ?
Cd1 N2 2.349(5) . ?
Cd1 O2 2.351(5) . ?
Cd1 O8 2.393(5) . ?
Cd1 O7 2.406(5) . ?
Cd1 O1 2.522(5) . ?
Cd2 N9 2.291(8) . ?
Cd2 O34 2.302(5) . ?
Cd2 O31 2.302(5) . ?
Cd2 N12 2.319(8) 3_776 ?
Cd2 N3 2.338(5) . ?
Cd2 O16 2.343(5) . ?
Cd2 O15 2.534(5) . ?
Cd2 O32 2.554(12) . ?
Cd2 O32' 2.673(16) . ?
Cd3 N8 2.258(7) . ?
Cd3 O36 2.319(5) . ?
Cd3 O19 2.331(5) . ?
Cd3 O23 2.365(5) . ?
Cd3 N4 2.366(5) . ?
Cd3 O24 2.481(5) . ?
Cd3 O20 2.512(5) . ?
Cd3 C49 2.756(6) . ?
Cd4 O21 2.264(5) . ?
Cd4 O5 2.278(5) . ?
Cd4 O37 2.314(6) . ?
Cd4 O17 2.407(5) . ?
Cd4 O3 2.414(5) . ?
Cd4 O4 2.426(5) . ?
Cd4 O18 2.444(6) . ?
Cd5 O35 2.277(5) . ?
Cd5 O38 2.306(7) . ?
Cd5 N1 2.345(5) . ?
Cd5 O12 2.372(5) . ?
Cd5 O28 2.394(5) . ?
Cd5 O11 2.417(5) . ?
Cd5 O27 2.422(5) . ?
Cd6 O10 2.205(11) 4_575 ?
Cd6 O10' 2.269(18) 4_575 ?
Cd6 O30 2.319(5) . ?
Cd6 O13 2.380(4) . ?
Cd6 O26 2.398(5) . ?
Cd6 O25 2.400(5) . ?
Cd6 O14 2.435(5) . ?
Cd6 O29 2.514(6) . ?
N1 C5 1.341(8) . ?
N1 C1 1.345(8) . ?
N2 C26 1.330(8) . ?
N2 C22 1.344(7) . ?
N3 C47 1.327(8) . ?
N3 C43 1.336(8) . ?
N4 C68 1.336(8) . ?
N4 C64 1.337(8) . ?
N5 C85 1.359(8) . ?
N5 C85' 1.405(9) . ?
N5 N6' 1.406(10) . ?
N5 N6 1.421(8) . ?
N6 N7 1.388(8) . ?
N6 H6 0.8600 . ?
N7 N8 1.408(8) . ?
N8 C85 1.357(8) . ?
N8 C85' 1.401(10) . ?
N8 N7' 1.406(10) . ?
N6' N7' 1.410(10) . ?
N6' H6' 0.8600 . ?
N9 C86 1.385(8) . ?
N9 N10 1.391(8) . ?
N10 N11 1.420(8) . ?
N11 N12 1.383(8) . ?
N11 C107 1.92(8) 2_655 ?
N11 H11 0.8600 . ?
N12 C86 1.406(8) . ?
N12 Cd2 2.319(8) 3_776 ?
N13 C87 1.326(9) . ?
N13 C88 1.458(10) . ?
N13 C89 1.491(10) . ?
N14 C90 1.336(10) . ?
N14 C92 1.471(10) . ?
N14 C91 1.476(10) . ?
N15 C94 1.451(10) . ?
N15 C93 1.497(10) . ?
N15 H15A 0.9000 . ?
N15 H15B 0.9000 . ?
N16 C96 1.462(9) . ?
N16 C95 1.479(9) . ?
N16 H16A 0.9000 . ?
N16 H16B 0.9000 . ?
N17 C98 1.460(10) . ?
N17 C97 1.494(10) . ?
N17 H17A 0.9000 . ?
N17 H17B 0.9000 . ?
N18 C100 1.462(10) . ?
N18 C99 1.464(10) . ?
N18 H18A 0.9000 . ?
N18 H18B 0.9000 . ?
N19 C102 1.447(9) . ?
N19 C101 1.465(9) . ?
N19 H19A 0.9000 . ?
N19 H19B 0.9000 . ?
N20 C103 1.448(9) . ?
N20 C104 1.483(9) . ?
N20 H20A 0.9000 . ?
N20 H20B 0.9000 . ?
N21 C105 1.450(10) . ?
N21 C106 1.470(10) . ?
N21 H21A 0.9000 . ?
N21 H21B 0.9000 . ?
N22 C107 1.468(10) . ?
N22 C108 1.471(10) . ?
N22 H22A 0.9000 . ?
N22 H22B 0.9000 . ?
O1 C9 1.235(8) . ?
O2 C9 1.258(8) . ?
O3 C6 1.227(8) . ?
O4 C6 1.259(8) . ?
O5 C7 1.245(8) . ?
O6 C7 1.239(9) . ?
O7 C8 1.258(9) . ?
O8 C8 1.227(9) . ?
O9 C27 1.278(9) . ?
O10 C27 1.214(8) . ?
O10 Cd6 2.205(11) 4_676 ?
O9' C27 1.00(2) . ?
O10' C27 1.58(2) . ?
O10' Cd6 2.269(18) 4_676 ?
O11 C28 1.253(9) . ?
O12 C28 1.237(9) . ?
O13 C35 1.249(8) . ?
O14 C35 1.254(8) . ?
O15 C36 1.245(8) . ?
O16 C36 1.244(8) . ?
O17 C48 1.241(9) . ?
O18 C48 1.239(9) . ?
O19 C49 1.245(8) . ?
O20 C49 1.245(8) . ?
O21 C56 1.255(10) . ?
O22 C56 1.221(10) . ?
O23 C57 1.251(10) . ?
O24 C57 1.236(9) . ?
O25 C69 1.231(8) . ?
O26 C69 1.243(8) . ?
O27 C70 1.258(8) . ?
O28 C70 1.233(8) . ?
O29 C77 1.243(9) . ?
O30 C77 1.239(9) . ?
O31 C78 1.227(10) . ?
O32 C78 1.247(15) . ?
O32' C78 1.294(18) . ?
O33 H33C 0.8499 . ?
O33 H33D 0.8500 . ?
O34 H34C 0.8500 . ?
O34 H34D 0.8500 . ?
O35 H35B 0.8492 . ?
O35 H35C 0.8491 . ?
O36 H36A 0.8500 . ?
O36 H36B 0.8500 . ?
O37 H37B 0.8506 . ?
O37 H37C 0.8501(10) . ?
O38 H38C 0.8500 . ?
O38 H38D 0.8499 . ?
O39 C87 1.226(10) . ?
O40 C90 1.236(10) . ?
O41 H41C 0.8501 . ?
O41 H41D 0.8500 . ?
O42 H42C 0.8501 . ?
O42 H42D 0.8498 . ?
O43 H43C 0.8500 . ?
O43 H43D 0.8498 . ?
O44 H44C 0.8500 . ?
O44 H44D 0.8501 . ?
O45 H45C 0.8499 . ?
O45 H45D 0.8500 . ?
O46 H46C 0.8502 . ?
O46 H46D 0.8501 . ?
O47 H47C 0.8498 . ?
O47 H47D 0.8499 . ?
C1 C2 1.378(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.379(8) . ?
C2 C10 1.494(8) . ?
C3 C4 1.397(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(9) . ?
C4 C16 1.490(8) . ?
C5 H5 0.9300 . ?
C6 C11 1.493(9) . ?
C7 C17 1.509(9) . ?
C8 C19 1.507(9) 4_675 ?
C9 C13 1.490(8) . ?
C10 C15 1.386(9) . ?
C10 C11 1.412(9) . ?
C11 C12 1.397(8) . ?
C12 C13 1.381(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.377(9) . ?
C14 C15 1.397(9) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C21 1.384(9) . ?
C16 C17 1.394(9) . ?
C17 C18 1.386(8) . ?
C18 C19 1.381(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.388(10) . ?
C19 C8 1.507(9) 4_576 ?
C20 C21 1.375(9) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.386(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.391(8) . ?
C23 C29 1.493(8) . ?
C24 C25 1.392(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.402(8) . ?
C25 C37 1.485(8) . ?
C26 H26 0.9300 . ?
C27 C30 1.506(10) . ?
C28 C32 1.500(8) 4_575 ?
C29 C30 1.378(9) . ?
C29 C34 1.387(9) . ?
C30 C31 1.399(8) . ?
C31 C32 1.371(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.392(9) . ?
C32 C28 1.500(8) 4_676 ?
C33 C34 1.369(9) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C38 1.489(8) 4_575 ?
C36 C40 1.506(8) . ?
C37 C38 1.411(8) . ?
C37 C42 1.411(8) . ?
C38 C39 1.393(8) . ?
C38 C35 1.489(8) 4_676 ?
C39 C40 1.371(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.390(9) . ?
C41 C42 1.380(9) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.392(9) . ?
C43 H43 0.9300 . ?
C44 C45 1.393(8) . ?
C44 C50 1.495(8) 3_776 ?
C45 C46 1.394(8) . ?
C45 H45 0.9300 . ?
C46 C47 1.389(8) . ?
C46 C58 1.483(8) . ?
C47 H47 0.9300 . ?
C48 C51 1.496(9) 4_576 ?
C49 C53 1.504(8) . ?
C50 C51 1.400(8) . ?
C50 C55 1.401(9) . ?
C50 C44 1.495(8) 3_776 ?
C51 C52 1.382(8) . ?
C51 C48 1.496(9) 4_675 ?
C52 C53 1.369(9) . ?
C52 H52 0.9300 . ?
C53 C54 1.397(9) . ?
C54 C55 1.368(9) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 C59 1.504(9) 2_646 ?
C57 C61 1.495(9) 2_646 ?
C58 C63 1.399(9) . ?
C58 C59 1.404(9) . ?
C59 C60 1.392(8) . ?
C59 C56 1.504(9) 2_656 ?
C60 C61 1.388(9) . ?
C60 H60 0.9300 . ?
C61 C62 1.389(9) . ?
C61 C57 1.495(9) 2_656 ?
C62 C63 1.381(9) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C64 C65 1.384(8) . ?
C64 H64 0.9300 . ?
C65 C66 1.396(8) . ?
C65 C71 1.491(8) . ?
C66 C67 1.396(8) . ?
C66 H66 0.9300 . ?
C67 C68 1.389(9) . ?
C67 C79 1.492(8) . ?
C68 H68 0.9300 . ?
C69 C72 1.498(9) . ?
C70 C74 1.497(8) 3_566 ?
C71 C76 1.395(8) . ?
C71 C72 1.406(8) . ?
C72 C73 1.383(8) . ?
C73 C74 1.383(9) . ?
C73 H73 0.9300 . ?
C74 C75 1.393(9) . ?
C74 C70 1.497(8) 3_566 ?
C75 C76 1.378(9) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C77 C80 1.518(9) . ?
C78 C82 1.507(9) 2_655 ?
C79 C84 1.389(9) . ?
C79 C80 1.400(9) . ?
C80 C81 1.397(9) . ?
C81 C82 1.381(10) . ?
C81 H81 0.9300 . ?
C82 C83 1.375(10) . ?
C82 C78 1.507(9) 2_645 ?
C83 C84 1.380(9) . ?
C83 H83 0.9300 . ?
C84 H84 0.9300 . ?
C85 H85 0.9300 . ?
C85' H85' 0.9300 . ?
C86 H86 0.9300 . ?
C87 H87 0.9300 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C90 H90 0.9300 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
C101 H10D 0.9600 . ?
C101 H10E 0.9600 . ?
C101 H10F 0.9600 . ?
C102 H10G 0.9600 . ?
C102 H10H 0.9600 . ?
C102 H10I 0.9600 . ?
C103 H10J 0.9600 . ?
C103 H10K 0.9600 . ?
C103 H10L 0.9600 . ?
C104 H10M 0.9600 . ?
C104 H10N 0.9600 . ?
C104 H10O 0.9600 . ?
C105 H10P 0.9600 . ?
C105 H10Q 0.9600 . ?
C105 H10R 0.9600 . ?
C106 H10S 0.9600 . ?
C106 H10T 0.9600 . ?
C106 H10U 0.9600 . ?
C107 N11 1.92(8) 2_645 ?
C107 H10V 0.9600 . ?
C107 H10W 0.9600 . ?
C107 H10$ 0.9600 . ?
C108 H11A 0.9600 . ?
C108 H11B 0.9600 . ?
C108 H11C 0.9600 . ?

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
N5 Cd1 O33 171.8(3) . . ?
N5 Cd1 N2 85.7(3) . . ?
O33 Cd1 N2 89.35(19) . . ?
N5 Cd1 O2 88.5(3) . . ?
O33 Cd1 O2 90.98(19) . . ?
N2 Cd1 O2 138.89(16) . . ?
N5 Cd1 O8 98.8(3) . . ?
O33 Cd1 O8 89.2(2) . . ?
N2 Cd1 O8 142.81(18) . . ?
O2 Cd1 O8 78.29(17) . . ?
N5 Cd1 O7 97.5(3) . . ?
O33 Cd1 O7 88.9(2) . . ?
N2 Cd1 O7 88.95(18) . . ?
O2 Cd1 O7 132.15(17) . . ?
O8 Cd1 O7 53.87(18) . . ?
N5 Cd1 O1 89.1(3) . . ?
O33 Cd1 O1 84.00(19) . . ?
N2 Cd1 O1 86.24(16) . . ?
O2 Cd1 O1 52.97(16) . . ?
O8 Cd1 O1 130.47(17) . . ?
O7 Cd1 O1 171.5(2) . . ?
N9 Cd2 O34 167.8(3) . . ?
N9 Cd2 O31 90.4(3) . . ?
O34 Cd2 O31 83.6(2) . . ?
N9 Cd2 N12 20.7(3) . 3_776 ?
O34 Cd2 N12 170.5(2) . 3_776 ?
O31 Cd2 N12 104.7(3) . 3_776 ?
N9 Cd2 N3 87.9(3) . . ?
O34 Cd2 N3 88.60(19) . . ?
O31 Cd2 N3 134.0(2) . . ?
N12 Cd2 N3 88.7(3) 3_776 . ?
N9 Cd2 O16 99.6(3) . . ?
O34 Cd2 O16 90.90(19) . . ?
O31 Cd2 O16 88.8(2) . . ?
N12 Cd2 O16 84.9(3) 3_776 . ?
N3 Cd2 O16 136.68(17) . . ?
N9 Cd2 O15 105.7(2) . . ?
O34 Cd2 O15 85.55(19) . . ?
O31 Cd2 O15 140.15(19) . . ?
N12 Cd2 O15 85.2(2) 3_776 . ?
N3 Cd2 O15 83.73(16) . . ?
O16 Cd2 O15 53.09(16) . . ?
N9 Cd2 O32 65.0(4) . . ?
O34 Cd2 O32 103.2(4) . . ?
O31 Cd2 O32 51.2(3) . . ?
N12 Cd2 O32 85.8(4) 3_776 . ?
N3 Cd2 O32 87.4(3) . . ?
O16 Cd2 O32 134.5(3) . . ?
O15 Cd2 O32 167.4(3) . . ?
N9 Cd2 O32' 84.2(5) . . ?
O34 Cd2 O32' 83.8(4) . . ?
O31 Cd2 O32' 51.2(4) . . ?
N12 Cd2 O32' 104.8(5) 3_776 . ?
N3 Cd2 O32' 82.9(3) . . ?
O16 Cd2 O32' 140.0(3) . . ?
O15 Cd2 O32' 163.1(4) . . ?
O32 Cd2 O32' 19.7(4) . . ?
N8 Cd3 O36 171.6(3) . . ?
N8 Cd3 O19 96.3(3) . . ?
O36 Cd3 O19 90.43(19) . . ?
N8 Cd3 O23 88.5(3) . . ?
O36 Cd3 O23 83.3(2) . . ?
O19 Cd3 O23 133.00(19) . . ?
N8 Cd3 N4 88.1(3) . . ?
O36 Cd3 N4 90.25(19) . . ?
O19 Cd3 N4 137.72(17) . . ?
O23 Cd3 N4 89.02(19) . . ?
N8 Cd3 O24 90.2(3) . . ?
O36 Cd3 O24 86.1(2) . . ?
O19 Cd3 O24 79.75(17) . . ?
O23 Cd3 O24 53.41(19) . . ?
N4 Cd3 O24 142.43(18) . . ?
N8 Cd3 O20 97.8(3) . . ?
O36 Cd3 O20 90.18(19) . . ?
O19 Cd3 O20 53.52(16) . . ?
O23 Cd3 O20 170.6(2) . . ?
N4 Cd3 O20 84.20(16) . . ?
O24 Cd3 O20 133.11(17) . . ?
N8 Cd3 C49 97.8(3) . . ?
O36 Cd3 C49 90.4(2) . . ?
O19 Cd3 C49 26.70(17) . . ?
O23 Cd3 C49 159.1(2) . . ?
N4 Cd3 C49 111.02(18) . . ?
O24 Cd3 C49 106.38(19) . . ?
O20 Cd3 C49 26.83(17) . . ?
O21 Cd4 O5 169.4(2) . . ?
O21 Cd4 O37 105.5(2) . . ?
O5 Cd4 O37 85.0(2) . . ?
O21 Cd4 O17 90.57(19) . . ?
O5 Cd4 O17 88.9(2) . . ?
O37 Cd4 O17 90.6(2) . . ?
O21 Cd4 O3 94.25(19) . . ?
O5 Cd4 O3 87.6(2) . . ?
O37 Cd4 O3 81.7(2) . . ?
O17 Cd4 O3 171.8(2) . . ?
O21 Cd4 O4 86.8(2) . . ?
O5 Cd4 O4 85.9(2) . . ?
O37 Cd4 O4 134.5(2) . . ?
O17 Cd4 O4 133.69(18) . . ?
O3 Cd4 O4 53.43(18) . . ?
O21 Cd4 O18 83.0(2) . . ?
O5 Cd4 O18 88.2(2) . . ?
O37 Cd4 O18 143.0(2) . . ?
O17 Cd4 O18 52.86(18) . . ?
O3 Cd4 O18 134.39(18) . . ?
O4 Cd4 O18 80.97(18) . . ?
O35 Cd5 O38 177.7(3) . . ?
O35 Cd5 N1 92.5(2) . . ?
O38 Cd5 N1 89.2(3) . . ?
O35 Cd5 O12 85.8(2) . . ?
O38 Cd5 O12 91.9(3) . . ?
N1 Cd5 O12 139.70(18) . . ?
O35 Cd5 O28 93.2(2) . . ?
O38 Cd5 O28 86.6(3) . . ?
N1 Cd5 O28 137.33(17) . . ?
O12 Cd5 O28 82.91(17) . . ?
O35 Cd5 O11 92.5(2) . . ?
O38 Cd5 O11 86.0(3) . . ?
N1 Cd5 O11 85.94(18) . . ?
O12 Cd5 O11 54.00(18) . . ?
O28 Cd5 O11 135.91(18) . . ?
O35 Cd5 O27 91.98(19) . . ?
O38 Cd5 O27 89.8(3) . . ?
N1 Cd5 O27 83.84(17) . . ?
O12 Cd5 O27 136.43(17) . . ?
O28 Cd5 O27 53.73(16) . . ?
O11 Cd5 O27 169.00(18) . . ?
O10 Cd6 O10' 17.1(5) 4_575 4_575 ?
O10 Cd6 O30 174.9(4) 4_575 . ?
O10' Cd6 O30 158.4(6) 4_575 . ?
O10 Cd6 O13 93.3(3) 4_575 . ?
O10' Cd6 O13 90.0(5) 4_575 . ?
O30 Cd6 O13 88.37(19) . . ?
O10 Cd6 O26 93.7(3) 4_575 . ?
O10' Cd6 O26 86.2(5) 4_575 . ?
O30 Cd6 O26 82.1(2) . . ?
O13 Cd6 O26 142.73(17) . . ?
O10 Cd6 O25 88.4(4) 4_575 . ?
O10' Cd6 O25 96.3(5) 4_575 . ?
O30 Cd6 O25 91.44(19) . . ?
O13 Cd6 O25 163.09(18) . . ?
O26 Cd6 O25 53.72(17) . . ?
O10 Cd6 O14 92.2(4) 4_575 . ?
O10' Cd6 O14 76.7(6) 4_575 . ?
O30 Cd6 O14 84.9(2) . . ?
O13 Cd6 O14 54.19(16) . . ?
O26 Cd6 O14 88.98(17) . . ?
O25 Cd6 O14 142.62(17) . . ?
O10 Cd6 O29 131.6(4) 4_575 . ?
O10' Cd6 O29 148.4(6) 4_575 . ?
O30 Cd6 O29 53.2(2) . . ?
O13 Cd6 O29 88.81(18) . . ?
O26 Cd6 O29 112.88(19) . . ?
O25 Cd6 O29 77.63(18) . . ?
O14 Cd6 O29 126.23(19) . . ?
C5 N1 C1 117.9(5) . . ?
C5 N1 Cd5 123.1(4) . . ?
C1 N1 Cd5 119.0(4) . . ?
C26 N2 C22 118.2(5) . . ?
C26 N2 Cd1 122.3(4) . . ?
C22 N2 Cd1 119.5(4) . . ?
C47 N3 C43 118.7(5) . . ?
C47 N3 Cd2 123.3(4) . . ?
C43 N3 Cd2 118.0(4) . . ?
C68 N4 C64 118.4(5) . . ?
C68 N4 Cd3 123.4(4) . . ?
C64 N4 Cd3 118.2(4) . . ?
C85 N5 C85' 68.3(7) . . ?
C85 N5 N6' 42.0(9) . . ?
C85' N5 N6' 108.5(8) . . ?
C85 N5 N6 105.4(7) . . ?
C85' N5 N6 40.4(9) . . ?
N6' N5 N6 137.1(12) . . ?
C85 N5 Cd1 139.5(7) . . ?
C85' N5 Cd1 151.6(7) . . ?
N6' N5 Cd1 99.8(8) . . ?
N6 N5 Cd1 114.6(6) . . ?
N7 N6 N5 107.9(7) . . ?
N7 N6 H6 126.0 . . ?
N5 N6 H6 126.0 . . ?
N6 N7 N8 108.0(7) . . ?
C85 N8 C85' 68.5(7) . . ?
C85 N8 N7' 42.1(9) . . ?
C85' N8 N7' 109.0(8) . . ?
C85 N8 N7 106.0(7) . . ?
C85' N8 N7 40.9(9) . . ?
N7' N8 N7 137.8(13) . . ?
C85 N8 Cd3 137.1(7) . . ?
C85' N8 Cd3 150.4(8) . . ?
N7' N8 Cd3 99.9(9) . . ?
N7 N8 Cd3 116.8(6) . . ?
N5 N6' N7' 107.8(9) . . ?
N5 N6' H6' 126.1 . . ?
N7' N6' H6' 126.1 . . ?
N8 N7' N6' 107.4(9) . . ?
C86 N9 N10 106.9(7) . . ?
C86 N9 Cd2 139.3(6) . . ?
N10 N9 Cd2 113.8(6) . . ?
N9 N10 N11 108.0(7) . . ?
N12 N11 N10 108.0(7) . . ?
N12 N11 C107 135(3) . 2_655 ?
N10 N11 C107 70(3) . 2_655 ?
N12 N11 H11 126.0 . . ?
N10 N11 H11 126.0 . . ?
C107 N11 H11 71.9 2_655 . ?
N11 N12 C86 106.7(7) . . ?
N11 N12 Cd2 122.5(6) . 3_776 ?
C86 N12 Cd2 130.0(6) . 3_776 ?
C87 N13 C88 123.4(14) . . ?
C87 N13 C89 117.4(13) . . ?
C88 N13 C89 118.4(17) . . ?
C90 N14 C92 121.3(17) . . ?
C90 N14 C91 119.1(17) . . ?
C92 N14 C91 120(2) . . ?
C94 N15 C93 115.6(14) . . ?
C94 N15 H15A 108.4 . . ?
C93 N15 H15A 108.4 . . ?
C94 N15 H15B 108.4 . . ?
C93 N15 H15B 108.4 . . ?
H15A N15 H15B 107.4 . . ?
C96 N16 C95 111.5(11) . . ?
C96 N16 H16A 109.3 . . ?
C95 N16 H16A 109.3 . . ?
C96 N16 H16B 109.3 . . ?
C95 N16 H16B 109.3 . . ?
H16A N16 H16B 108.0 . . ?
C98 N17 C97 113.6(15) . . ?
C98 N17 H17A 108.8 . . ?
C97 N17 H17A 108.8 . . ?
C98 N17 H17B 108.8 . . ?
C97 N17 H17B 108.8 . . ?
H17A N17 H17B 107.7 . . ?
C100 N18 C99 117.9(15) . . ?
C100 N18 H18A 107.8 . . ?
C99 N18 H18A 107.8 . . ?
C100 N18 H18B 107.8 . . ?
C99 N18 H18B 107.8 . . ?
H18A N18 H18B 107.2 . . ?
C102 N19 C101 114.1(12) . . ?
C102 N19 H19A 108.7 . . ?
C101 N19 H19A 108.7 . . ?
C102 N19 H19B 108.7 . . ?
C101 N19 H19B 108.7 . . ?
H19A N19 H19B 107.6 . . ?
C103 N20 C104 111.9(11) . . ?
C103 N20 H20A 109.2 . . ?
C104 N20 H20A 109.2 . . ?
C103 N20 H20B 109.2 . . ?
C104 N20 H20B 109.2 . . ?
H20A N20 H20B 107.9 . . ?
C105 N21 C106 119.2(15) . . ?
C105 N21 H21A 107.5 . . ?
C106 N21 H21A 107.5 . . ?
C105 N21 H21B 107.5 . . ?
C106 N21 H21B 107.5 . . ?
H21A N21 H21B 107.0 . . ?
C107 N22 C108 113.2(17) . . ?
C107 N22 H22A 108.9 . . ?
C108 N22 H22A 108.9 . . ?
C107 N22 H22B 108.9 . . ?
C108 N22 H22B 108.9 . . ?
H22A N22 H22B 107.8 . . ?
C9 O1 Cd1 88.8(4) . . ?
C9 O2 Cd1 96.3(4) . . ?
C6 O3 Cd4 92.9(4) . . ?
C6 O4 Cd4 91.5(4) . . ?
C7 O5 Cd4 126.6(5) . . ?
C8 O7 Cd1 91.3(4) . . ?
C8 O8 Cd1 92.7(4) . . ?
C27 O10 Cd6 121.4(8) . 4_676 ?
C27 O10' Cd6 101.9(11) . 4_676 ?
C28 O11 Cd5 90.9(4) . . ?
C28 O12 Cd5 93.4(4) . . ?
C35 O13 Cd6 93.0(4) . . ?
C35 O14 Cd6 90.3(4) . . ?
C36 O15 Cd2 87.5(4) . . ?
C36 O16 Cd2 96.5(4) . . ?
C48 O17 Cd4 93.9(4) . . ?
C48 O18 Cd4 92.2(5) . . ?
C49 O19 Cd3 96.1(4) . . ?
C49 O20 Cd3 87.6(4) . . ?
C56 O21 Cd4 113.4(5) . . ?
C57 O23 Cd3 94.5(5) . . ?
C57 O24 Cd3 89.4(5) . . ?
C69 O25 Cd6 91.8(4) . . ?
C69 O26 Cd6 91.6(4) . . ?
C70 O27 Cd5 91.2(4) . . ?
C70 O28 Cd5 93.1(4) . . ?
C77 O29 Cd6 87.8(5) . . ?
C77 O30 Cd6 97.0(5) . . ?
C78 O31 Cd2 100.7(5) . . ?
C78 O32 Cd2 87.9(8) . . ?
C78 O32' Cd2 82.0(9) . . ?
Cd1 O33 H33C 128.0 . . ?
Cd1 O33 H33D 123.0 . . ?
H33C O33 H33D 108.3 . . ?
Cd2 O34 H34C 127.5 . . ?
Cd2 O34 H34D 116.3 . . ?
H34C O34 H34D 108.5 . . ?
Cd5 O35 H35B 108.1 . . ?
Cd5 O35 H35C 112.3 . . ?
H35B O35 H35C 108.7 . . ?
Cd3 O36 H36A 111.1 . . ?
Cd3 O36 H36B 110.9 . . ?
H36A O36 H36B 98.9 . . ?
Cd4 O37 H37B 87.4 . . ?
Cd4 O37 H37C 99.5(16) . . ?
H37B O37 H37C 102.7 . . ?
Cd5 O38 H38C 119.1 . . ?
Cd5 O38 H38D 130.3 . . ?
H38C O38 H38D 108.2 . . ?
H41C O41 H41D 108.2 . . ?
H42C O42 H42D 107.9 . . ?
H43C O43 H43D 111.7 . . ?
H44C O44 H44D 108.7 . . ?
H45C O45 H45D 108.2 . . ?
H46C O46 H46D 108.0 . . ?
H47C O47 H47D 107.8 . . ?
N1 C1 C2 123.4(6) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C1 C2 C3 117.6(5) . . ?
C1 C2 C10 118.7(5) . . ?
C3 C2 C10 123.7(5) . . ?
C2 C3 C4 120.6(6) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 117.1(5) . . ?
C5 C4 C16 119.8(5) . . ?
C3 C4 C16 123.1(5) . . ?
N1 C5 C4 123.3(6) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
O3 C6 O4 122.2(6) . . ?
O3 C6 C11 119.2(6) . . ?
O4 C6 C11 118.5(6) . . ?
O6 C7 O5 126.1(7) . . ?
O6 C7 C17 117.5(6) . . ?
O5 C7 C17 116.4(6) . . ?
O8 C8 O7 122.1(6) . . ?
O8 C8 C19 119.9(7) . 4_675 ?
O7 C8 C19 118.0(6) . 4_675 ?
O1 C9 O2 121.8(6) . . ?
O1 C9 C13 119.2(6) . . ?
O2 C9 C13 119.0(6) . . ?
C15 C10 C11 118.2(6) . . ?
C15 C10 C2 119.2(6) . . ?
C11 C10 C2 122.6(5) . . ?
C12 C11 C10 119.2(6) . . ?
C12 C11 C6 116.5(5) . . ?
C10 C11 C6 124.2(5) . . ?
C13 C12 C11 121.6(6) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C14 C13 C12 119.1(6) . . ?
C14 C13 C9 121.3(6) . . ?
C12 C13 C9 119.6(6) . . ?
C13 C14 C15 120.0(6) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C10 C15 C14 121.5(6) . . ?
C10 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C21 C16 C17 119.0(5) . . ?
C21 C16 C4 119.9(5) . . ?
C17 C16 C4 121.1(5) . . ?
C18 C17 C16 119.4(6) . . ?
C18 C17 C7 118.1(6) . . ?
C16 C17 C7 122.3(5) . . ?
C19 C18 C17 121.5(6) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C20 118.6(6) . . ?
C18 C19 C8 120.2(6) . 4_576 ?
C20 C19 C8 121.2(6) . 4_576 ?
C21 C20 C19 120.4(6) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C16 121.1(6) . . ?
C20 C21 H21 119.5 . . ?
C16 C21 H21 119.5 . . ?
N2 C22 C23 123.6(5) . . ?
N2 C22 H22 118.2 . . ?
C23 C22 H22 118.2 . . ?
C22 C23 C24 117.2(5) . . ?
C22 C23 C29 119.0(5) . . ?
C24 C23 C29 123.7(5) . . ?
C23 C24 C25 120.7(5) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C26 117.0(5) . . ?
C24 C25 C37 123.3(5) . . ?
C26 C25 C37 119.7(5) . . ?
N2 C26 C25 123.4(5) . . ?
N2 C26 H26 118.3 . . ?
C25 C26 H26 118.3 . . ?
O9' C27 O10 95.4(16) . . ?
O9' C27 O9 33.6(14) . . ?
O10 C27 O9 128.2(10) . . ?
O9' C27 C30 146.1(17) . . ?
O10 C27 C30 115.9(9) . . ?
O9 C27 C30 115.6(9) . . ?
O9' C27 O10' 111.7(17) . . ?
O10 C27 O10' 23.3(9) . . ?
O9 C27 O10' 139.7(11) . . ?
C30 C27 O10' 102.0(9) . . ?
O12 C28 O11 121.7(6) . . ?
O12 C28 C32 120.4(6) . 4_575 ?
O11 C28 C32 117.9(6) . 4_575 ?
C30 C29 C34 118.8(6) . . ?
C30 C29 C23 123.4(5) . . ?
C34 C29 C23 117.8(5) . . ?
C29 C30 C31 119.1(6) . . ?
C29 C30 C27 122.3(6) . . ?
C31 C30 C27 118.5(6) . . ?
C32 C31 C30 121.8(6) . . ?
C32 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C31 C32 C33 118.7(6) . . ?
C31 C32 C28 121.1(6) . 4_676 ?
C33 C32 C28 120.2(6) . 4_676 ?
C34 C33 C32 119.6(6) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C29 122.0(6) . . ?
C33 C34 H34 119.0 . . ?
C29 C34 H34 119.0 . . ?
O13 C35 O14 122.4(6) . . ?
O13 C35 C38 119.0(6) . 4_575 ?
O14 C35 C38 118.6(6) . 4_575 ?
O16 C36 O15 122.9(6) . . ?
O16 C36 C40 118.6(6) . . ?
O15 C36 C40 118.6(6) . . ?
C38 C37 C42 117.2(5) . . ?
C38 C37 C25 123.1(5) . . ?
C42 C37 C25 119.7(5) . . ?
C39 C38 C37 119.8(5) . . ?
C39 C38 C35 116.1(5) . 4_676 ?
C37 C38 C35 124.0(5) . 4_676 ?
C40 C39 C38 122.1(6) . . ?
C40 C39 H39 119.0 . . ?
C38 C39 H39 119.0 . . ?
C39 C40 C41 118.8(6) . . ?
C39 C40 C36 119.9(6) . . ?
C41 C40 C36 121.3(6) . . ?
C42 C41 C40 120.3(6) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C41 C42 C37 121.7(6) . . ?
C41 C42 H42 119.2 . . ?
C37 C42 H42 119.2 . . ?
N3 C43 C44 122.9(6) . . ?
N3 C43 H43 118.5 . . ?
C44 C43 H43 118.5 . . ?
C43 C44 C45 117.8(5) . . ?
C43 C44 C50 118.9(5) . 3_776 ?
C45 C44 C50 123.2(5) . 3_776 ?
C44 C45 C46 119.6(6) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C47 C46 C45 117.8(5) . . ?
C47 C46 C58 120.4(5) . . ?
C45 C46 C58 121.7(5) . . ?
N3 C47 C46 123.3(6) . . ?
N3 C47 H47 118.4 . . ?
C46 C47 H47 118.4 . . ?
O18 C48 O17 121.0(7) . . ?
O18 C48 C51 119.4(7) . 4_576 ?
O17 C48 C51 119.5(7) . 4_576 ?
O20 C49 O19 122.8(6) . . ?
O20 C49 C53 118.6(6) . . ?
O19 C49 C53 118.6(6) . . ?
O20 C49 Cd3 65.6(3) . . ?
O19 C49 Cd3 57.2(3) . . ?
C53 C49 Cd3 175.8(5) . . ?
C51 C50 C55 118.0(5) . . ?
C51 C50 C44 123.3(5) . 3_776 ?
C55 C50 C44 118.7(5) . 3_776 ?
C52 C51 C50 119.6(6) . . ?
C52 C51 C48 116.6(6) . 4_675 ?
C50 C51 C48 123.8(5) . 4_675 ?
C53 C52 C51 122.0(6) . . ?
C53 C52 H52 119.0 . . ?
C51 C52 H52 119.0 . . ?
C52 C53 C54 118.7(6) . . ?
C52 C53 C49 120.7(6) . . ?
C54 C53 C49 120.6(6) . . ?
C55 C54 C53 120.0(6) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C55 C50 121.5(6) . . ?
C54 C55 H55 119.3 . . ?
C50 C55 H55 119.3 . . ?
O22 C56 O21 126.4(7) . . ?
O22 C56 C59 118.3(7) . 2_646 ?
O21 C56 C59 115.2(7) . 2_646 ?
O24 C57 O23 122.5(7) . . ?
O24 C57 C61 119.6(7) . 2_646 ?
O23 C57 C61 117.9(7) . 2_646 ?
C63 C58 C59 118.5(5) . . ?
C63 C58 C46 119.5(5) . . ?
C59 C58 C46 122.1(5) . . ?
C60 C59 C58 119.8(6) . . ?
C60 C59 C56 117.2(6) . 2_656 ?
C58 C59 C56 123.0(5) . 2_656 ?
C61 C60 C59 121.3(6) . . ?
C61 C60 H60 119.3 . . ?
C59 C60 H60 119.3 . . ?
C60 C61 C62 118.6(6) . . ?
C60 C61 C57 118.9(6) . 2_656 ?
C62 C61 C57 122.5(6) . 2_656 ?
C63 C62 C61 120.9(6) . . ?
C63 C62 H62 119.6 . . ?
C61 C62 H62 119.6 . . ?
C62 C63 C58 120.9(6) . . ?
C62 C63 H63 119.5 . . ?
C58 C63 H63 119.5 . . ?
N4 C64 C65 123.3(5) . . ?
N4 C64 H64 118.3 . . ?
C65 C64 H64 118.3 . . ?
C64 C65 C66 117.7(5) . . ?
C64 C65 C71 118.9(5) . . ?
C66 C65 C71 123.3(5) . . ?
C67 C66 C65 119.7(5) . . ?
C67 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?
C68 C67 C66 117.6(5) . . ?
C68 C67 C79 118.7(5) . . ?
C66 C67 C79 123.5(6) . . ?
N4 C68 C67 123.2(6) . . ?
N4 C68 H68 118.4 . . ?
C67 C68 H68 118.4 . . ?
O25 C69 O26 122.4(6) . . ?
O25 C69 C72 119.4(6) . . ?
O26 C69 C72 118.2(6) . . ?
O28 C70 O27 121.7(6) . . ?
O28 C70 C74 120.2(6) . 3_566 ?
O27 C70 C74 118.1(6) . 3_566 ?
C76 C71 C72 117.7(5) . . ?
C76 C71 C65 118.9(5) . . ?
C72 C71 C65 123.4(5) . . ?
C73 C72 C71 119.5(6) . . ?
C73 C72 C69 117.1(5) . . ?
C71 C72 C69 123.4(5) . . ?
C72 C73 C74 122.2(6) . . ?
C72 C73 H73 118.9 . . ?
C74 C73 H73 118.9 . . ?
C73 C74 C75 118.6(6) . . ?
C73 C74 C70 120.2(6) . 3_566 ?
C75 C74 C70 121.2(6) . 3_566 ?
C76 C75 C74 119.6(6) . . ?
C76 C75 H75 120.2 . . ?
C74 C75 H75 120.2 . . ?
C75 C76 C71 122.4(6) . . ?
C75 C76 H76 118.8 . . ?
C71 C76 H76 118.8 . . ?
O30 C77 O29 121.9(7) . . ?
O30 C77 C80 116.8(7) . . ?
O29 C77 C80 121.4(7) . . ?
O31 C78 O32 117.1(9) . . ?
O31 C78 O32' 119.4(10) . . ?
O32 C78 O32' 41.5(8) . . ?
O31 C78 C82 119.6(8) . 2_655 ?
O32 C78 C82 120.4(9) . 2_655 ?
O32' C78 C82 115.2(10) . 2_655 ?
C84 C79 C80 118.4(6) . . ?
C84 C79 C67 117.9(6) . . ?
C80 C79 C67 123.7(6) . . ?
C81 C80 C79 119.7(6) . . ?
C81 C80 C77 117.1(6) . . ?
C79 C80 C77 123.2(5) . . ?
C82 C81 C80 121.1(6) . . ?
C82 C81 H81 119.4 . . ?
C80 C81 H81 119.4 . . ?
C83 C82 C81 118.8(6) . . ?
C83 C82 C78 121.2(6) . 2_645 ?
C81 C82 C78 120.0(7) . 2_645 ?
C82 C83 C84 121.1(6) . . ?
C82 C83 H83 119.5 . . ?
C84 C83 H83 119.5 . . ?
C83 C84 C79 120.9(6) . . ?
C83 C84 H84 119.5 . . ?
C79 C84 H84 119.5 . . ?
N8 C85 N5 112.6(8) . . ?
N8 C85 H85 123.7 . . ?
N5 C85 H85 123.7 . . ?
N8 C85' N5 107.3(8) . . ?
N8 C85' H85' 126.3 . . ?
N5 C85' H85' 126.3 . . ?
N9 C86 N12 109.9(7) . . ?
N9 C86 H86 125.1 . . ?
N12 C86 H86 125.1 . . ?
O39 C87 N13 126.4(16) . . ?
O39 C87 H87 116.8 . . ?
N13 C87 H87 116.8 . . ?
N13 C88 H88A 109.5 . . ?
N13 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
N13 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N13 C89 H89A 109.5 . . ?
N13 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
N13 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
O40 C90 N14 112.6(17) . . ?
O40 C90 H90 123.7 . . ?
N14 C90 H90 123.7 . . ?
N14 C91 H91A 109.5 . . ?
N14 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
N14 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
N14 C92 H92A 109.5 . . ?
N14 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
N14 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
N15 C93 H93A 109.5 . . ?
N15 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
N15 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
N15 C94 H94A 109.5 . . ?
N15 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
N15 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
N16 C95 H95A 109.5 . . ?
N16 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
N16 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
N16 C96 H96A 109.5 . . ?
N16 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
N16 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
N17 C97 H97A 109.5 . . ?
N17 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
N17 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
N17 C98 H98A 109.5 . . ?
N17 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
N17 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N18 C99 H99A 109.5 . . ?
N18 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
N18 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
N18 C100 H10A 109.5 . . ?
N18 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
N18 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
N19 C101 H10D 109.5 . . ?
N19 C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
N19 C101 H10F 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
N19 C102 H10G 109.5 . . ?
N19 C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?
N19 C102 H10I 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
N20 C103 H10J 109.5 . . ?
N20 C103 H10K 109.5 . . ?
H10J C103 H10K 109.5 . . ?
N20 C103 H10L 109.5 . . ?
H10J C103 H10L 109.5 . . ?
H10K C103 H10L 109.5 . . ?
N20 C104 H10M 109.5 . . ?
N20 C104 H10N 109.5 . . ?
H10M C104 H10N 109.5 . . ?
N20 C104 H10O 109.5 . . ?
H10M C104 H10O 109.5 . . ?
H10N C104 H10O 109.5 . . ?
N21 C105 H10P 109.5 . . ?
N21 C105 H10Q 109.5 . . ?
H10P C105 H10Q 109.5 . . ?
N21 C105 H10R 109.5 . . ?
H10P C105 H10R 109.5 . . ?
H10Q C105 H10R 109.5 . . ?
N21 C106 H10S 109.5 . . ?
N21 C106 H10T 109.5 . . ?
H10S C106 H10T 109.5 . . ?
N21 C106 H10U 109.5 . . ?
H10S C106 H10U 109.5 . . ?
H10T C106 H10U 109.5 . . ?
N22 C107 N11 155(4) . 2_645 ?
N22 C107 H10V 109.5 . . ?
N11 C107 H10V 93.3 2_645 . ?
N22 C107 H10W 109.5 . . ?
N11 C107 H10W 69.4 2_645 . ?
H10V C107 H10W 109.5 . . ?
N22 C107 H10$ 109.5 . . ?
N11 C107 H10$ 52.0 2_645 . ?
H10V C107 H10$ 109.5 . . ?
H10W C107 H10$ 109.5 . . ?
N22 C108 H11A 109.5 . . ?
N22 C108 H11B 109.5 . . ?
H11A C108 H11B 109.5 . . ?
N22 C108 H11C 109.5 . . ?
H11A C108 H11C 109.5 . . ?
H11B C108 H11C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.482
_refine_diff_density_min         -3.063
_refine_diff_density_rms         0.148
