# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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 
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data_znz4247_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2180893'
loop_
_audit_author_name
_audit_author_address
YJ
;Ningxia University
China
;
_audit_update_record             
;
2022-06-21 deposited with the CCDC.	2023-08-09 downloaded from the CCDC.
;
_audit_creation_date             2022-06-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C648 H388 Cd17 O96'
_chemical_formula_sum            'C648 H396 Cd17 O96'
_chemical_formula_weight         11628.42
_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 0.0137 0.0067 '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 0.1061 3.6794 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   17.9028(5)
_cell_length_b                   38.1443(11)
_cell_length_c                   31.7645(9)
_cell_angle_alpha                90
_cell_angle_beta                 98.922(2)
_cell_angle_gamma                90
_cell_volume                     21429.2(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      47.63
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.787
_shelx_estimated_absorpt_T_min   0.787
_exptl_absorpt_coefficient_mu    2.510
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    0.901
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5868
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1175
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            147613
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        51.361
_diffrn_reflns_theta_max         51.361
_diffrn_reflns_theta_min         2.358
_diffrn_ambient_temperature      189.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_measurement_method       ?
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8962
_reflns_number_total             17720
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.139
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       0.00018(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1021
_refine_ls_number_reflns         17720
_refine_ls_number_restraints     1238
_refine_ls_R_factor_all          0.1537
_refine_ls_R_factor_gt           0.0902
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.082
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1848P)²+36.7270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2760
_refine_ls_wR_factor_ref         0.3258
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
2. Restrained distances
 C7_2-O1_2 \\sim C7_2-O2_2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
4. Same fragment restrains
{O1A_2, O2A_2, C1A_2, C2A_2, C3A_2, C4A_2, C5A_2, C6A_2, C7A_2, C8A_2, C9A_2,
C10A_2, C11A_2, C12A_2, C13A_2} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O1_2, O2_2, C1_2, C2_2, C3_2, C4_2, C5_2, C6_2, C7_2, C8_2, C9_2, C10_2,
C11_2, C12_2, C13_2}
{C14_2, C15A_2, C16A_2, C17A_2, C18A_2, C19A_2, C20A_2} sigma for 1-2: 0.02,
1-3: 0.04
as in
{C14_2, C15_2, C16_2, C17_2, C18_2, C19_2, C20_2}
5. Others
 Sof(O1A)=Sof(O2A)=Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=
 Sof(H4A)=Sof(C5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(C8A)=Sof(C9A)=Sof(H9A)=
 Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13A)=1-FVAR(1)
 Sof(O1)=Sof(O2)=Sof(C1)=Sof(H1)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=
 Sof(C5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(C8)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=
 Sof(C11)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13)=FVAR(1)
 Sof(C15A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(C19A)=
 Sof(H19A)=Sof(C20A)=Sof(H20A)=1-FVAR(2)
 Sof(C15)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(C19)=Sof(H19)=
 Sof(C20)=Sof(H20)=FVAR(2)
 Sof(Cd3A)=0.5*(1-FVAR(4))
 Sof(Cd3)=0.5*FVAR(4)
 Fixed Sof: Cd1(0.125) H4A(0.5)
6.a Rotating group:
 O4(H4A)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C10(H10), C14(H14), C15(H15),
 C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C26(H26), C27(H27), C29(H29),
  C30(H30), C32(H32), C33(H33), C35(H35), C36(H36), C39(H39), C40(H40),
 C42(H42), C43(H43), C45(H45), C46(H46), C48(H48), C49(H49), C51(H51), C52(H52),
  C54(H54), C1(H1), C3(H3), C4(H4), C6(H6), C9(H9), C10(H10), C12(H12),
 C13(H13), C1A(H1A), C3A(H3A), C4A(H4A), C6A(H6A), C9A(H9A), C10A(H10A),
 C12A(H12A), C13A(H13A), C16(H16), C17(H17), C19(H19), C20(H20), C22(H22),
 C23(H23), C25(H25), C26(H26), C16A(H16A), C17A(H17A), C19A(H19A), C20A(H20A)
6.c Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6), C8(C9,C10,C11,C12,C13), C1A(C2A,C3A,C4A,C5A,C6A), C15(C16,
 C17,C18,C19,C20)
;
_atom_sites_solution_hydrogens   mixed
_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
Cd3A Cd 0.18744(16) 0.50651(8) 0.22647(16) 0.1043(13) Uani 0.340(4) 1 d . U P A
2
Cd3 Cd 0.1878(4) 0.49708(15) 0.2562(4) 0.102(2) Uani 0.160(4) 1 d . U P A 1
Cd4 Cd 0.000000 0.48389(2) 0.250000 0.0907(4) Uani 1 2 d S T P . .
Cd2 Cd 0.84170(4) 1.01518(2) 0.69604(2) 0.0682(3) Uani 1 1 d . . . . .
Cd1 Cd 1.000000 0.96588(13) 0.250000 0.1184(16) Uani 0.25 2 d S T P . .
C1_1 C 0.7651(7) 0.9662(2) 0.6429(3) 0.091(2) Uani 1 1 d . U . . .
C2_1 C 0.7364(6) 0.9356(2) 0.6143(3) 0.091(2) Uani 1 1 d . U . . .
C3_1 C 0.6594(6) 0.9293(2) 0.6023(3) 0.097(3) Uani 1 1 d . U . . .
H3_1 H 0.623412 0.944803 0.611264 0.116 Uiso 1 1 calc R U . . .
C4_1 C 0.6348(6) 0.9002(2) 0.5769(3) 0.099(3) Uani 1 1 d . U . . .
H4_1 H 0.582160 0.896476 0.568299 0.118 Uiso 1 1 calc R U . . .
C5_1 C 0.6849(6) 0.8773(2) 0.5644(3) 0.093(2) Uani 1 1 d . U . . .
C6_1 C 0.7617(6) 0.8838(2) 0.5766(3) 0.101(3) Uani 1 1 d . U . . .
H6_1 H 0.797574 0.868237 0.567770 0.121 Uiso 1 1 calc R U . . .
C7_1 C 0.7869(6) 0.9127(2) 0.6016(3) 0.099(3) Uani 1 1 d . U . . .
H7_1 H 0.839590 0.916461 0.609775 0.119 Uiso 1 1 calc R U . . .
C8_1 C 0.5802(6) 0.8156(2) 0.4851(3) 0.096(3) Uani 1 1 d . U . . .
H8_1 H 0.538577 0.816515 0.462548 0.115 Uiso 1 1 calc R U . . .
C9_1 C 0.6189(6) 0.7840(2) 0.4939(3) 0.080(2) Uani 1 1 d . U . . .
C10_1 C 0.6776(6) 0.7838(2) 0.5283(3) 0.087(2) Uani 1 1 d . U . . .
H10_1 H 0.702218 0.762378 0.536970 0.104 Uiso 1 1 calc R U . . .
C11_1 C 0.5942(5) 0.75097(19) 0.4697(3) 0.0741(19) Uani 1 1 d . U . . .
C12_1 C 0.5952(5) 0.74768(19) 0.4276(3) 0.0705(18) Uani 1 1 d . U . . .
C13_1 C 0.6262(5) 0.7755(2) 0.4025(3) 0.0725(19) Uani 1 1 d . U . . .
C14_1 C 0.5861(5) 0.7860(2) 0.3639(3) 0.075(2) Uani 1 1 d . U . . .
H14_1 H 0.539010 0.775388 0.353232 0.090 Uiso 1 1 calc R U . . .
C15_1 C 0.6155(5) 0.8126(2) 0.3402(3) 0.082(2) Uani 1 1 d . U . . .
H15_1 H 0.586593 0.820249 0.314155 0.098 Uiso 1 1 calc R U . . .
C16_1 C 0.6843(5) 0.8278(2) 0.3537(3) 0.0754(19) Uani 1 1 d . U . . .
C17_1 C 0.7242(5) 0.8164(2) 0.3926(3) 0.086(2) Uani 1 1 d . U . . .
H17_1 H 0.772082 0.826454 0.402931 0.103 Uiso 1 1 calc R U . . .
C18_1 C 0.7169(5) 0.8546(2) 0.3285(3) 0.078(2) Uani 1 1 d . U . . .
C19_1 C 0.6711(5) 0.8796(2) 0.3035(3) 0.082(2) Uani 1 1 d . U . . .
H19_1 H 0.617735 0.878559 0.302072 0.098 Uiso 1 1 calc R U . . .
C20_1 C 0.7022(5) 0.9052(2) 0.2811(3) 0.075(2) Uani 1 1 d . U . . .
H20_1 H 0.670245 0.922172 0.265562 0.090 Uiso 1 1 calc R U . . .
C21_1 C 0.7788(5) 0.9066(2) 0.2811(3) 0.0729(19) Uani 1 1 d . U . . .
C22_1 C 0.8253(5) 0.8814(2) 0.3041(3) 0.083(2) Uani 1 1 d . U . . .
H22_1 H 0.878261 0.881409 0.303708 0.099 Uiso 1 1 calc R U . . .
C23_1 C 0.7931(5) 0.8565(2) 0.3274(3) 0.084(2) Uani 1 1 d . U . . .
H23_1 H 0.825333 0.839826 0.343400 0.101 Uiso 1 1 calc R U . . .
C24_1 C 0.8121(5) 0.9343(2) 0.2559(3) 0.0714(19) Uani 1 1 d . U . . .
C25_1 C 0.5736(5) 0.7223(2) 0.4981(3) 0.077(2) Uani 1 1 d . U . . .
C26_1 C 0.5181(6) 0.7287(2) 0.5224(3) 0.093(2) Uani 1 1 d . U . . .
H26_1 H 0.496081 0.751284 0.522857 0.112 Uiso 1 1 calc R U . . .
C27_1 C 0.4938(6) 0.7007(2) 0.5472(3) 0.096(2) Uani 1 1 d . U . . .
H27_1 H 0.453581 0.705020 0.562855 0.116 Uiso 1 1 calc R U . . .
C28_1 C 0.5246(6) 0.6692(2) 0.5493(3) 0.082(2) Uani 1 1 d . U . . .
C29_1 C 0.5838(5) 0.6630(2) 0.5264(3) 0.081(2) Uani 1 1 d . U . . .
H29_1 H 0.608191 0.640810 0.528390 0.097 Uiso 1 1 calc R U . . .
C30_1 C 0.6081(5) 0.6895(2) 0.5000(3) 0.077(2) Uani 1 1 d . U . . .
H30_1 H 0.647402 0.684905 0.483807 0.093 Uiso 1 1 calc R U . . .
C31_1 C 0.4973(6) 0.6401(2) 0.5741(3) 0.088(2) Uani 1 1 d . U . . .
C32_1 C 0.4210(6) 0.6361(3) 0.5754(4) 0.112(3) Uani 1 1 d . U . . .
H32_1 H 0.386325 0.651477 0.558963 0.134 Uiso 1 1 calc R U . . .
C33_1 C 0.3936(6) 0.6112(3) 0.5989(4) 0.113(3) Uani 1 1 d . U . . .
H33_1 H 0.340527 0.609164 0.598198 0.136 Uiso 1 1 calc R U . . .
C34_1 C 0.4408(5) 0.5888(2) 0.6238(3) 0.083(2) Uani 1 1 d . U . . .
C35_1 C 0.5162(5) 0.5904(2) 0.6216(3) 0.087(2) Uani 1 1 d . U . . .
H35_1 H 0.549994 0.574247 0.637284 0.105 Uiso 1 1 calc R U . . .
C36_1 C 0.5440(5) 0.6156(2) 0.5964(3) 0.087(2) Uani 1 1 d . U . . .
H36_1 H 0.596489 0.615945 0.594667 0.104 Uiso 1 1 calc R U . . .
C37_1 C 0.4080(6) 0.5612(2) 0.6502(3) 0.080(2) Uani 1 1 d . U . . .
C38_1 C 0.5623(5) 0.7163(2) 0.4031(3) 0.0738(19) Uani 1 1 d . U . . .
C39_1 C 0.4925(5) 0.7026(2) 0.4097(3) 0.082(2) Uani 1 1 d . U . . .
H39_1 H 0.466371 0.712707 0.430512 0.098 Uiso 1 1 calc R U . . .
C40_1 C 0.4611(5) 0.6740(2) 0.3857(3) 0.086(2) Uani 1 1 d . U . . .
H40_1 H 0.411901 0.666355 0.389161 0.104 Uiso 1 1 calc R U . . .
C41_1 C 0.4982(5) 0.6566(2) 0.3575(3) 0.081(2) Uani 1 1 d . U . . .
C42_1 C 0.5701(5) 0.6707(2) 0.3516(3) 0.085(2) Uani 1 1 d . U . . .
H42_1 H 0.597456 0.659981 0.331745 0.102 Uiso 1 1 calc R U . . .
C43_1 C 0.5999(5) 0.6991(2) 0.3740(3) 0.081(2) Uani 1 1 d . U . . .
H43_1 H 0.648027 0.707548 0.369505 0.097 Uiso 1 1 calc R U . . .
C44_1 C 0.4649(5) 0.6250(2) 0.3345(3) 0.089(2) Uani 1 1 d . U . . .
C45_1 C 0.3883(6) 0.6235(3) 0.3206(3) 0.102(3) Uani 1 1 d . U . . .
H45_1 H 0.357055 0.642292 0.327028 0.123 Uiso 1 1 calc R U . . .
C46_1 C 0.3551(6) 0.5947(3) 0.2970(4) 0.104(3) Uani 1 1 d . U . . .
H46_1 H 0.302004 0.594259 0.287962 0.125 Uiso 1 1 calc R U . . .
C47_1 C 0.3985(6) 0.5674(2) 0.2870(3) 0.092(2) Uani 1 1 d . U . . .
C48_1 C 0.4764(6) 0.5694(2) 0.2998(3) 0.094(2) Uani 1 1 d . U . . .
H48_1 H 0.508105 0.550870 0.293360 0.113 Uiso 1 1 calc R U . . .
C49_1 C 0.5081(6) 0.5990(2) 0.3224(3) 0.092(2) Uani 1 1 d . U . . .
H49_1 H 0.561487 0.600700 0.329366 0.111 Uiso 1 1 calc R U . . .
C50_1 C 0.3656(7) 0.5374(2) 0.2602(3) 0.092(2) Uani 1 1 d . U . . .
C51_1 C 0.7000(6) 0.8137(2) 0.5494(3) 0.092(2) Uani 1 1 d . U . . .
H51_1 H 0.743240 0.813318 0.570896 0.111 Uiso 1 1 calc R U . . .
C52_1 C 0.6011(6) 0.8450(2) 0.5081(3) 0.095(3) Uani 1 1 d . U . . .
H52_1 H 0.573019 0.865991 0.501663 0.114 Uiso 1 1 calc R U . . .
C53_1 C 0.6612(6) 0.8452(2) 0.5402(3) 0.092(2) Uani 1 1 d . U . . .
C54_1 C 0.6954(5) 0.7909(2) 0.4164(3) 0.080(2) Uani 1 1 d . U . . .
H54_1 H 0.723697 0.783767 0.442766 0.096 Uiso 1 1 calc R U . . .
O1_1 O 0.7197(4) 0.98565(14) 0.6581(2) 0.0959(19) Uani 1 1 d . U . . .
O2_1 O 0.8375(4) 0.97017(16) 0.6499(2) 0.0993(19) Uani 1 1 d . U . . .
O3_1 O 0.7689(3) 0.95635(12) 0.23575(17) 0.0686(14) Uani 1 1 d . U . . .
O4_1 O 0.8820(4) 0.93293(14) 0.2553(2) 0.0870(17) Uani 1 1 d . U . . .
H4A_1 H 0.888560 0.952607 0.235769 0.104 Uiso 0.5 1 d R U P . .
O5_1 O 0.4532(3) 0.54229(14) 0.67511(18) 0.0804(15) Uani 1 1 d . U . . .
O6_1 O 0.3396(4) 0.55904(15) 0.6469(2) 0.0869(17) Uani 1 1 d . U . . .
O7_1 O 0.2959(4) 0.53700(16) 0.2512(2) 0.108(2) Uani 1 1 d . U . . .
O8_1 O 0.4100(4) 0.51491(14) 0.2490(2) 0.0905(18) Uani 1 1 d . U . . .
O4_2 O 0.5206(4) 0.93761(15) 0.3020(2) 0.0878(17) Uani 1 1 d . U . . .
O3_2 O 0.4077(3) 0.96113(13) 0.28752(19) 0.0781(15) Uani 1 1 d . U . . .
O1_2 O 0.1395(9) 0.5160(4) 0.2920(6) 0.106(3) Uani 0.503(5) 1 d D U P A 1
O2_2 O 0.0269(10) 0.5237(4) 0.3088(6) 0.111(3) Uani 0.503(5) 1 d D U P A 1
C1_2 C 0.0739(7) 0.5835(4) 0.3574(5) 0.111(3) Uani 0.503(5) 1 d DG U P A 1
H1_2 H 0.021318 0.578303 0.352274 0.134 Uiso 0.503(5) 1 calc R U P A 1
C2_2 C 0.1246(8) 0.5620(3) 0.3405(5) 0.106(3) Uani 0.503(5) 1 d DG U P A 1
C3_2 C 0.2014(8) 0.5696(3) 0.3481(5) 0.107(3) Uani 0.503(5) 1 d DG U P A 1
H3_2 H 0.236105 0.554924 0.336550 0.129 Uiso 0.503(5) 1 calc R U P A 1
C4_2 C 0.2276(7) 0.5986(3) 0.3725(5) 0.108(3) Uani 0.503(5) 1 d DG U P A 1
H4_2 H 0.280139 0.603727 0.377696 0.129 Uiso 0.503(5) 1 calc R U P A 1
C5_2 C 0.1769(8) 0.6200(3) 0.3894(5) 0.102(3) Uani 0.503(5) 1 d DG U P A 1
C6_2 C 0.1000(8) 0.6125(3) 0.3819(5) 0.110(3) Uani 0.503(5) 1 d DG U P A 1
H6_2 H 0.065353 0.627108 0.393420 0.132 Uiso 0.503(5) 1 calc R U P A 1
C7_2 C 0.0932(11) 0.5321(5) 0.3097(8) 0.109(3) Uani 0.503(5) 1 d D U P A 1
C8_2 C 0.2059(8) 0.6553(2) 0.4089(4) 0.095(3) Uani 0.503(5) 1 d DG U P A 1
C9_2 C 0.2650(7) 0.6543(2) 0.4430(4) 0.091(3) Uani 0.503(5) 1 d DG U P A 1
H9_2 H 0.290813 0.632934 0.450498 0.109 Uiso 0.503(5) 1 calc R U P A 1
C10_2 C 0.2862(6) 0.6847(3) 0.4660(3) 0.086(3) Uani 0.503(5) 1 d DG U P A 1
H10_2 H 0.326562 0.684028 0.489206 0.104 Uiso 0.503(5) 1 calc R U P A 1
C11_2 C 0.2484(7) 0.7160(2) 0.4549(4) 0.085(3) Uani 0.503(5) 1 d DG U P A 1
C12_2 C 0.1893(7) 0.7169(2) 0.4209(4) 0.091(3) Uani 0.503(5) 1 d DG U P A 1
H12_2 H 0.163494 0.738291 0.413384 0.110 Uiso 0.503(5) 1 calc R U P A 1
C13_2 C 0.1681(7) 0.6866(3) 0.3979(4) 0.096(3) Uani 0.503(5) 1 d DG U P A 1
H13_2 H 0.127743 0.687198 0.374676 0.115 Uiso 0.503(5) 1 calc R U P A 1
O1A_2 O 0.1000(10) 0.5182(4) 0.2814(6) 0.113(3) Uani 0.497(5) 1 d D U P A 2
O2A_2 O -0.0139(10) 0.5325(4) 0.2917(6) 0.120(4) Uani 0.497(5) 1 d D U P A 2
C1A_2 C 0.0338(7) 0.5884(4) 0.3400(5) 0.113(3) Uani 0.497(5) 1 d DG U P A 2
H1A_2 H -0.018646 0.583269 0.333309 0.136 Uiso 0.497(5) 1 calc R U P A 2
C2A_2 C 0.0864(9) 0.5672(3) 0.3245(5) 0.109(3) Uani 0.497(5) 1 d DG U P A 2
C3A_2 C 0.1631(8) 0.5747(3) 0.3343(5) 0.109(3) Uani 0.497(5) 1 d DG U P A 2
H3A_2 H 0.199024 0.560186 0.323640 0.131 Uiso 0.497(5) 1 calc R U P A 2
C4A_2 C 0.1872(7) 0.6035(4) 0.3596(5) 0.108(3) Uani 0.497(5) 1 d DG U P A 2
H4A_2 H 0.239572 0.608623 0.366348 0.130 Uiso 0.497(5) 1 calc R U P A 2
C5A_2 C 0.1346(8) 0.6247(3) 0.3752(5) 0.105(3) Uani 0.497(5) 1 d DG U P A 2
C6A_2 C 0.0579(8) 0.6172(3) 0.3654(5) 0.115(3) Uani 0.497(5) 1 d DG U P A 2
H6A_2 H 0.021903 0.631707 0.376018 0.137 Uiso 0.497(5) 1 calc R U P A 2
C7A_2 C 0.0538(10) 0.5359(6) 0.2962(8) 0.111(3) Uani 0.497(5) 1 d D U P A 2
C8A_2 C 0.1596(10) 0.6573(4) 0.4020(6) 0.096(3) Uani 0.497(5) 1 d D U P A 2
C9A_2 C 0.1160(10) 0.6703(4) 0.4311(5) 0.092(3) Uani 0.497(5) 1 d D U P A 2
H9A_2 H 0.070642 0.658535 0.434686 0.110 Uiso 0.497(5) 1 calc R U P A 2
C10A_2 C 0.1375(10) 0.7002(4) 0.4552(5) 0.088(3) Uani 0.497(5) 1 d D U P A 2
H10A_2 H 0.106370 0.708540 0.474704 0.105 Uiso 0.497(5) 1 calc R U P A 2
C11A_2 C 0.2043(10) 0.7179(4) 0.4511(6) 0.084(3) Uani 0.497(5) 1 d D U P A 2
C12A_2 C 0.2469(10) 0.7053(4) 0.4201(5) 0.088(3) Uani 0.497(5) 1 d D U P A 2
H12A_2 H 0.291997 0.717027 0.416006 0.106 Uiso 0.497(5) 1 calc R U P A 2
C13A_2 C 0.2230(10) 0.6756(4) 0.3956(6) 0.091(3) Uani 0.497(5) 1 d D U P A 2
H13A_2 H 0.251159 0.667978 0.374271 0.110 Uiso 0.497(5) 1 calc R U P A 2
C14_2 C 0.2509(6) 0.7487(2) 0.4783(3) 0.090(2) Uani 1 1 d D U . . .
C15_2 C 0.2903(7) 0.7784(2) 0.4547(4) 0.080(3) Uani 0.517(6) 1 d DG U P A 1
C16_2 C 0.2601(6) 0.8118(3) 0.4563(3) 0.075(2) Uani 0.517(6) 1 d DG U P A 1
H16_2 H 0.221360 0.816070 0.472986 0.091 Uiso 0.517(6) 1 calc R U P A 1
C17_2 C 0.2866(6) 0.83904(19) 0.4336(4) 0.076(3) Uani 0.517(6) 1 d DG U P A 1
H17_2 H 0.265999 0.861907 0.434706 0.091 Uiso 0.517(6) 1 calc R U P A 1
C18_2 C 0.3434(7) 0.8328(2) 0.4092(4) 0.077(2) Uani 0.517(6) 1 d DG U P A 1
C19_2 C 0.3736(6) 0.7994(3) 0.4075(3) 0.078(3) Uani 0.517(6) 1 d DG U P A 1
H19_2 H 0.412324 0.795116 0.390841 0.094 Uiso 0.517(6) 1 calc R U P A 1
C20_2 C 0.3470(6) 0.7721(2) 0.4303(4) 0.079(3) Uani 0.517(6) 1 d DG U P A 1
H20_2 H 0.367686 0.749279 0.429122 0.095 Uiso 0.517(6) 1 calc R U P A 1
C21_2 C 0.3662(5) 0.8607(2) 0.3830(3) 0.0767(19) Uani 1 1 d . U . . .
C22_2 C 0.3198(5) 0.8872(2) 0.3641(3) 0.076(2) Uani 1 1 d . U . . .
H22_2 H 0.268738 0.888279 0.368707 0.091 Uiso 1 1 calc R U . . .
C23_2 C 0.3465(5) 0.9118(2) 0.3388(3) 0.078(2) Uani 1 1 d . U . . .
H23_2 H 0.312801 0.928682 0.324409 0.094 Uiso 1 1 calc R U . . .
C24_2 C 0.4227(5) 0.9123(2) 0.3341(3) 0.0732(19) Uani 1 1 d . U . . .
C25_2 C 0.4709(6) 0.8869(2) 0.3541(3) 0.086(2) Uani 1 1 d . U . . .
H25_2 H 0.523014 0.887007 0.351424 0.104 Uiso 1 1 calc R U . . .
C26_2 C 0.4414(6) 0.8611(2) 0.3784(3) 0.089(2) Uani 1 1 d . U . . .
H26_2 H 0.474070 0.843446 0.392074 0.107 Uiso 1 1 calc R U . . .
C27_2 C 0.4533(6) 0.9389(2) 0.3061(3) 0.0756(19) Uani 1 1 d . U . . .
C15A_2 C 0.2689(10) 0.7787(4) 0.4522(5) 0.080(2) Uani 0.483(6) 1 d D U P A 2
C16A_2 C 0.2237(9) 0.7917(4) 0.4165(5) 0.078(3) Uani 0.483(6) 1 d D U P A 2
H16A_2 H 0.174607 0.782410 0.407474 0.093 Uiso 0.483(6) 1 calc R U P A 2
C17A_2 C 0.2517(9) 0.8184(4) 0.3944(5) 0.078(3) Uani 0.483(6) 1 d D U P A 2
H17A_2 H 0.221260 0.828036 0.370023 0.093 Uiso 0.483(6) 1 calc R U P A 2
C18A_2 C 0.3260(10) 0.8316(5) 0.4079(6) 0.078(2) Uani 0.483(6) 1 d D U P A 2
C19A_2 C 0.3680(9) 0.8173(4) 0.4449(5) 0.078(3) Uani 0.483(6) 1 d D U P A 2
H19A_2 H 0.417589 0.825839 0.454453 0.094 Uiso 0.483(6) 1 calc R U P A 2
C20A_2 C 0.3396(9) 0.7914(4) 0.4673(5) 0.081(3) Uani 0.483(6) 1 d D U P A 2
H20A_2 H 0.368021 0.782481 0.492756 0.097 Uiso 0.483(6) 1 calc R U P A 2


_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
Cd3A Cd2 3.174(3) 8_465 ?
Cd3A O1_1 2.352(9) 8_465 ?
Cd3A O3_1 2.397(6) 3_445 ?
Cd3A O7_1 2.295(7) . ?
Cd3A O3_2 2.420(6) 4_545 ?
Cd3A O1A_2 2.558(19) . ?
Cd3 Cd4 3.375(6) . ?
Cd3 O3_1 2.289(8) 3_445 ?
Cd3 O7_1 2.487(9) . ?
Cd3 O3_2 2.449(9) 4_545 ?
Cd3 O1_2 1.691(16) . ?
Cd4 O4_2 2.405(6) 3_445 ?
Cd4 O4_2 2.405(6) 4_545 ?
Cd4 O3_2 2.349(5) 3_445 ?
Cd4 O3_2 2.349(5) 4_545 ?
Cd4 O2_2 2.398(16) . ?
Cd4 O2_2 2.398(16) 2 ?
Cd4 O1A_2 2.316(17) 2 ?
Cd4 O1A_2 2.316(17) . ?
Cd4 O2A_2 2.315(16) 2 ?
Cd4 O2A_2 2.315(16) . ?
Cd4 C7A_2 2.565(18) 2 ?
Cd4 C7A_2 2.565(18) . ?
Cd2 Cd1 3.1598(13) 5_776 ?
Cd2 C1_1 2.738(9) . ?
Cd2 C37_1 2.674(8) 3 ?
Cd2 O1_1 2.585(7) . ?
Cd2 O2_1 2.250(6) . ?
Cd2 O3_1 2.231(5) 6_576 ?
Cd2 O5_1 2.430(6) 3 ?
Cd2 O6_1 2.284(5) 3 ?
Cd2 O8_1 2.238(6) 8_566 ?
Cd1 O4_1 2.487(6) . ?
Cd1 O4_1 2.487(6) 2_755 ?
Cd1 H4A_1 2.0399 . ?
Cd1 O5_1 2.417(6) 8_565 ?
Cd1 O5_1 2.417(6) 7_666 ?
Cd1 O8_1 2.466(7) 3 ?
Cd1 O8_1 2.466(7) 4_655 ?
C1_1 C2_1 1.518(12) . ?
C1_1 O1_1 1.249(12) . ?
C1_1 O2_1 1.289(12) . ?
C2_1 C3_1 1.394(13) . ?
C2_1 C7_1 1.364(12) . ?
C3_1 H3_1 0.9500 . ?
C3_1 C4_1 1.403(12) . ?
C4_1 H4_1 0.9500 . ?
C4_1 C5_1 1.354(13) . ?
C5_1 C6_1 1.391(13) . ?
C5_1 C53_1 1.473(12) . ?
C6_1 H6_1 0.9500 . ?
C6_1 C7_1 1.390(12) . ?
C7_1 H7_1 0.9500 . ?
C8_1 H8_1 0.9500 . ?
C8_1 C9_1 1.395(11) . ?
C8_1 C52_1 1.362(11) . ?
C9_1 C10_1 1.392(12) . ?
C9_1 C11_1 1.507(11) . ?
C10_1 H10_1 0.9500 . ?
C10_1 C51_1 1.353(11) . ?
C11_1 C12_1 1.347(11) . ?
C11_1 C25_1 1.498(11) . ?
C12_1 C13_1 1.485(11) . ?
C12_1 C38_1 1.496(10) . ?
C13_1 C14_1 1.382(11) . ?
C13_1 C54_1 1.379(11) . ?
C14_1 H14_1 0.9500 . ?
C14_1 C15_1 1.412(11) . ?
C15_1 H15_1 0.9500 . ?
C15_1 C16_1 1.368(11) . ?
C16_1 C17_1 1.398(11) . ?
C16_1 C18_1 1.476(11) . ?
C17_1 H17_1 0.9500 . ?
C17_1 C54_1 1.380(11) . ?
C18_1 C19_1 1.417(11) . ?
C18_1 C23_1 1.372(11) . ?
C19_1 H19_1 0.9500 . ?
C19_1 C20_1 1.375(11) . ?
C20_1 H20_1 0.9500 . ?
C20_1 C21_1 1.373(11) . ?
C21_1 C22_1 1.401(11) . ?
C21_1 C24_1 1.503(11) . ?
C22_1 H22_1 0.9500 . ?
C22_1 C23_1 1.384(11) . ?
C23_1 H23_1 0.9500 . ?
C24_1 O3_1 1.250(10) . ?
C24_1 O4_1 1.254(10) . ?
C25_1 C26_1 1.372(12) . ?
C25_1 C30_1 1.392(11) . ?
C26_1 H26_1 0.9500 . ?
C26_1 C27_1 1.433(12) . ?
C27_1 H27_1 0.9500 . ?
C27_1 C28_1 1.320(12) . ?
C28_1 C29_1 1.395(12) . ?
C28_1 C31_1 1.487(11) . ?
C29_1 H29_1 0.9500 . ?
C29_1 C30_1 1.425(11) . ?
C30_1 H30_1 0.9500 . ?
C31_1 C32_1 1.382(13) . ?
C31_1 C36_1 1.376(12) . ?
C32_1 H32_1 0.9500 . ?
C32_1 C33_1 1.347(12) . ?
C33_1 H33_1 0.9500 . ?
C33_1 C34_1 1.363(12) . ?
C34_1 C35_1 1.365(12) . ?
C34_1 C37_1 1.519(11) . ?
C35_1 H35_1 0.9500 . ?
C35_1 C36_1 1.389(11) . ?
C36_1 H36_1 0.9500 . ?
C37_1 O5_1 1.267(10) . ?
C37_1 O6_1 1.214(10) . ?
C38_1 C39_1 1.401(11) . ?
C38_1 C43_1 1.391(11) . ?
C39_1 H39_1 0.9500 . ?
C39_1 C40_1 1.396(11) . ?
C40_1 H40_1 0.9500 . ?
C40_1 C41_1 1.367(11) . ?
C41_1 C42_1 1.434(12) . ?
C41_1 C44_1 1.486(11) . ?
C42_1 H42_1 0.9500 . ?
C42_1 C43_1 1.358(11) . ?
C43_1 H43_1 0.9500 . ?
C44_1 C45_1 1.376(12) . ?
C44_1 C49_1 1.350(12) . ?
C45_1 H45_1 0.9500 . ?
C45_1 C46_1 1.408(12) . ?
C46_1 H46_1 0.9500 . ?
C46_1 C47_1 1.365(12) . ?
C47_1 C48_1 1.393(12) . ?
C47_1 C50_1 1.490(12) . ?
C48_1 H48_1 0.9500 . ?
C48_1 C49_1 1.408(11) . ?
C49_1 H49_1 0.9500 . ?
C50_1 O7_1 1.237(12) . ?
C50_1 O8_1 1.259(11) . ?
C51_1 H51_1 0.9500 . ?
C51_1 C53_1 1.396(12) . ?
C52_1 H52_1 0.9500 . ?
C52_1 C53_1 1.362(12) . ?
C54_1 H54_1 0.9500 . ?
O4_1 H4A_1 0.9925 . ?
O4_2 C27_2 1.231(10) . ?
O3_2 C27_2 1.260(10) . ?
O1_2 C7_2 1.237(14) . ?
O2_2 C7_2 1.226(14) . ?
C1_2 H1_2 0.9500 . ?
C1_2 C2_2 1.3900 . ?
C1_2 C6_2 1.3900 . ?
C2_2 C3_2 1.3900 . ?
C2_2 C7_2 1.550(17) . ?
C3_2 H3_2 0.9500 . ?
C3_2 C4_2 1.3900 . ?
C4_2 H4_2 0.9500 . ?
C4_2 C5_2 1.3900 . ?
C5_2 C6_2 1.3900 . ?
C5_2 C8_2 1.537(10) . ?
C6_2 H6_2 0.9500 . ?
C8_2 C9_2 1.3900 . ?
C8_2 C13_2 1.3900 . ?
C9_2 H9_2 0.9500 . ?
C9_2 C10_2 1.3900 . ?
C10_2 H10_2 0.9500 . ?
C10_2 C11_2 1.3900 . ?
C11_2 C12_2 1.3900 . ?
C11_2 C14_2 1.451(11) . ?
C12_2 H12_2 0.9500 . ?
C12_2 C13_2 1.3900 . ?
C13_2 H13_2 0.9500 . ?
O1A_2 C7A_2 1.216(14) . ?
O2A_2 C7A_2 1.205(15) . ?
C1A_2 H1A_2 0.9500 . ?
C1A_2 C2A_2 1.3900 . ?
C1A_2 C6A_2 1.3900 . ?
C2A_2 C3A_2 1.3900 . ?
C2A_2 C7A_2 1.551(18) . ?
C3A_2 H3A_2 0.9500 . ?
C3A_2 C4A_2 1.3900 . ?
C4A_2 H4A_2 0.9500 . ?
C4A_2 C5A_2 1.3900 . ?
C5A_2 C6A_2 1.3900 . ?
C5A_2 C8A_2 1.534(13) . ?
C6A_2 H6A_2 0.9500 . ?
C8A_2 C9A_2 1.391(15) . ?
C8A_2 C13A_2 1.374(15) . ?
C9A_2 H9A_2 0.9500 . ?
C9A_2 C10A_2 1.392(14) . ?
C10A_2 H10A_2 0.9500 . ?
C10A_2 C11A_2 1.399(16) . ?
C11A_2 C12A_2 1.419(15) . ?
C11A_2 C14_2 1.612(18) . ?
C12A_2 H12A_2 0.9500 . ?
C12A_2 C13A_2 1.405(15) . ?
C13A_2 H13A_2 0.9500 . ?
C14_2 C14_2 1.386(17) 7_566 ?
C14_2 C15_2 1.583(11) . ?
C14_2 C15A_2 1.476(15) . ?
C15_2 C16_2 1.3900 . ?
C15_2 C20_2 1.3900 . ?
C16_2 H16_2 0.9500 . ?
C16_2 C17_2 1.3900 . ?
C17_2 H17_2 0.9500 . ?
C17_2 C18_2 1.3900 . ?
C18_2 C19_2 1.3900 . ?
C18_2 C21_2 1.448(11) . ?
C19_2 H19_2 0.9500 . ?
C19_2 C20_2 1.3900 . ?
C20_2 H20_2 0.9500 . ?
C21_2 C22_2 1.384(11) . ?
C21_2 C26_2 1.375(12) . ?
C21_2 C18A_2 1.597(18) . ?
C22_2 H22_2 0.9500 . ?
C22_2 C23_2 1.367(11) . ?
C23_2 H23_2 0.9500 . ?
C23_2 C24_2 1.396(11) . ?
C24_2 C25_2 1.383(11) . ?
C24_2 C27_2 1.507(11) . ?
C25_2 H25_2 0.9500 . ?
C25_2 C26_2 1.407(12) . ?
C26_2 H26_2 0.9500 . ?
C15A_2 C16A_2 1.379(15) . ?
C15A_2 C20A_2 1.371(16) . ?
C16A_2 H16A_2 0.9500 . ?
C16A_2 C17A_2 1.375(14) . ?
C17A_2 H17A_2 0.9500 . ?
C17A_2 C18A_2 1.426(16) . ?
C18A_2 C19A_2 1.404(15) . ?
C19A_2 H19A_2 0.9500 . ?
C19A_2 C20A_2 1.361(15) . ?
C20A_2 H20A_2 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1_1 Cd3A Cd2 53.29(18) 8_465 8_465 ?
O1_1 Cd3A O3_1 89.0(2) 8_465 3_445 ?
O1_1 Cd3A O3_2 100.8(2) 8_465 4_545 ?
O1_1 Cd3A O1A_2 150.7(5) 8_465 . ?
O3_1 Cd3A Cd2 44.55(13) 3_445 8_465 ?
O3_1 Cd3A O3_2 81.3(2) 3_445 4_545 ?
O3_1 Cd3A O1A_2 118.7(5) 3_445 . ?
O7_1 Cd3A Cd2 60.41(19) . 8_465 ?
O7_1 Cd3A O1_1 86.3(3) . 8_465 ?
O7_1 Cd3A O3_1 84.0(2) . 3_445 ?
O7_1 Cd3A O3_2 163.6(3) . 4_545 ?
O7_1 Cd3A O1A_2 104.7(4) . . ?
O3_2 Cd3A Cd2 112.21(15) 4_545 8_465 ?
O3_2 Cd3A O1A_2 76.3(4) 4_545 . ?
O3_1 Cd3 Cd4 123.5(2) 3_445 . ?
O3_1 Cd3 O7_1 82.1(3) 3_445 . ?
O3_1 Cd3 O3_2 82.9(3) 3_445 4_545 ?
O7_1 Cd3 Cd4 149.9(3) . . ?
O3_2 Cd3 Cd4 44.10(16) 4_545 . ?
O3_2 Cd3 O7_1 142.0(5) 4_545 . ?
O1_2 Cd3 Cd4 59.6(6) . . ?
O1_2 Cd3 O3_1 153.2(9) . 3_445 ?
O1_2 Cd3 O7_1 105.5(6) . . ?
O1_2 Cd3 O3_2 103.6(6) . 4_545 ?
O4_2 Cd4 O4_2 85.6(3) 4_545 3_445 ?
O4_2 Cd4 C7A_2 164.6(5) 4_545 . ?
O4_2 Cd4 C7A_2 99.8(7) 4_545 2 ?
O4_2 Cd4 C7A_2 164.6(5) 3_445 2 ?
O4_2 Cd4 C7A_2 99.8(7) 3_445 . ?
O3_2 Cd4 O4_2 91.8(2) 4_545 3_445 ?
O3_2 Cd4 O4_2 91.8(2) 3_445 4_545 ?
O3_2 Cd4 O4_2 54.9(2) 3_445 3_445 ?
O3_2 Cd4 O4_2 54.9(2) 4_545 4_545 ?
O3_2 Cd4 O3_2 136.6(3) 3_445 4_545 ?
O3_2 Cd4 O2_2 84.9(4) 3_445 . ?
O3_2 Cd4 O2_2 84.9(4) 4_545 2 ?
O3_2 Cd4 O2_2 123.9(5) 4_545 . ?
O3_2 Cd4 O2_2 123.9(5) 3_445 2 ?
O3_2 Cd4 C7A_2 103.1(6) 3_445 . ?
O3_2 Cd4 C7A_2 103.1(6) 4_545 2 ?
O3_2 Cd4 C7A_2 110.2(5) 3_445 2 ?
O3_2 Cd4 C7A_2 110.2(5) 4_545 . ?
O2_2 Cd4 O4_2 86.5(4) 2 4_545 ?
O2_2 Cd4 O4_2 172.0(4) 2 3_445 ?
O2_2 Cd4 O4_2 86.5(4) . 3_445 ?
O2_2 Cd4 O4_2 172.0(4) . 4_545 ?
O2_2 Cd4 O2_2 101.4(8) 2 . ?
O2_2 Cd4 C7A_2 18.5(7) 2 2 ?
O2_2 Cd4 C7A_2 88.2(7) . 2 ?
O1A_2 Cd4 O1A_2 111.1(9) 2 . ?
O1A_2 Cd4 C7A_2 28.3(3) . . ?
O1A_2 Cd4 C7A_2 90.3(7) 2 . ?
O2A_2 Cd4 O1A_2 69.4(7) 2 . ?
O2A_2 Cd4 O1A_2 56.3(5) . . ?
O2A_2 Cd4 O2A_2 73.5(9) 2 . ?
O2A_2 Cd4 C7A_2 28.0(4) . . ?
O2A_2 Cd4 C7A_2 69.1(7) 2 . ?
C7A_2 Cd4 C7A_2 78.7(12) 2 . ?
Cd1 Cd2 Cd3A 130.09(9) 5_776 8_566 ?
C1_1 Cd2 Cd3A 68.5(3) . 8_566 ?
C1_1 Cd2 Cd1 144.3(3) . 5_776 ?
C37_1 Cd2 Cd3A 144.8(2) 3 8_566 ?
C37_1 Cd2 Cd1 73.1(2) 3 5_776 ?
C37_1 Cd2 C1_1 109.5(3) 3 . ?
O1_1 Cd2 Cd3A 46.85(19) . 8_566 ?
O1_1 Cd2 Cd1 167.14(16) . 5_776 ?
O1_1 Cd2 C1_1 27.0(3) . . ?
O1_1 Cd2 C37_1 116.5(3) . 3 ?
O2_1 Cd2 Cd3A 93.2(2) . 8_566 ?
O2_1 Cd2 Cd1 117.7(2) . 5_776 ?
O2_1 Cd2 C1_1 27.8(3) . . ?
O2_1 Cd2 C37_1 96.9(3) . 3 ?
O2_1 Cd2 O1_1 54.8(2) . . ?
O2_1 Cd2 O5_1 95.3(2) . 3 ?
O2_1 Cd2 O6_1 96.8(3) . 3 ?
O3_1 Cd2 Cd3A 48.91(16) 6_576 8_566 ?
O3_1 Cd2 Cd1 97.78(15) 6_576 5_776 ?
O3_1 Cd2 C1_1 113.6(3) 6_576 . ?
O3_1 Cd2 C37_1 109.6(2) 6_576 3 ?
O3_1 Cd2 O1_1 87.2(2) 6_576 . ?
O3_1 Cd2 O2_1 140.9(2) 6_576 . ?
O3_1 Cd2 O5_1 121.60(19) 6_576 3 ?
O3_1 Cd2 O6_1 94.6(2) 6_576 3 ?
O3_1 Cd2 O8_1 97.1(2) 6_576 8_566 ?
O5_1 Cd2 Cd3A 169.91(15) 3 8_566 ?
O5_1 Cd2 Cd1 49.13(14) 3 5_776 ?
O5_1 Cd2 C1_1 118.4(3) 3 . ?
O5_1 Cd2 C37_1 28.2(2) 3 3 ?
O5_1 Cd2 O1_1 136.7(2) 3 . ?
O6_1 Cd2 Cd3A 118.45(17) 3 8_566 ?
O6_1 Cd2 Cd1 96.96(18) 3 5_776 ?
O6_1 Cd2 C1_1 97.2(3) 3 . ?
O6_1 Cd2 C37_1 26.9(2) 3 3 ?
O6_1 Cd2 O1_1 94.4(2) 3 . ?
O6_1 Cd2 O5_1 55.1(2) 3 3 ?
O8_1 Cd2 Cd3A 92.13(19) 8_566 8_566 ?
O8_1 Cd2 Cd1 50.93(19) 8_566 5_776 ?
O8_1 Cd2 C1_1 106.1(3) 8_566 . ?
O8_1 Cd2 C37_1 120.6(3) 8_566 3 ?
O8_1 Cd2 O1_1 116.8(2) 8_566 . ?
O8_1 Cd2 O2_1 93.3(2) 8_566 . ?
O8_1 Cd2 O5_1 92.7(2) 8_566 3 ?
O8_1 Cd2 O6_1 147.0(2) 8_566 3 ?
Cd2 Cd1 Cd2 153.57(17) 5_776 6_575 ?
Cd2 Cd1 H4A_1 160.2 5_776 . ?
Cd2 Cd1 H4A_1 34.2 6_575 . ?
O4_1 Cd1 Cd2 141.16(16) 2_755 6_575 ?
O4_1 Cd1 Cd2 56.78(14) 2_755 5_776 ?
O4_1 Cd1 Cd2 56.78(14) . 6_575 ?
O4_1 Cd1 Cd2 141.16(16) . 5_776 ?
O4_1 Cd1 O4_1 119.3(3) . 2_755 ?
O4_1 Cd1 H4A_1 132.2 2_755 . ?
O4_1 Cd1 H4A_1 22.7 . . ?
O5_1 Cd1 Cd2 49.50(14) 8_565 6_575 ?
O5_1 Cd1 Cd2 135.10(14) 8_565 5_776 ?
O5_1 Cd1 Cd2 49.50(14) 7_666 5_776 ?
O5_1 Cd1 Cd2 135.10(14) 7_666 6_575 ?
O5_1 Cd1 O4_1 92.1(2) 7_666 . ?
O5_1 Cd1 O4_1 80.4(2) 8_565 . ?
O5_1 Cd1 O4_1 80.4(2) 7_666 2_755 ?
O5_1 Cd1 O4_1 92.1(2) 8_565 2_755 ?
O5_1 Cd1 H4A_1 111.3 7_666 . ?
O5_1 Cd1 H4A_1 64.7 8_565 . ?
O5_1 Cd1 O5_1 165.2(3) 8_565 7_666 ?
O5_1 Cd1 O8_1 87.7(2) 8_565 3 ?
O5_1 Cd1 O8_1 103.7(2) 7_666 3 ?
O5_1 Cd1 O8_1 87.7(2) 7_666 4_655 ?
O5_1 Cd1 O8_1 103.7(2) 8_565 4_655 ?
O8_1 Cd1 Cd2 111.3(2) 3 5_776 ?
O8_1 Cd1 Cd2 111.3(2) 4_655 6_575 ?
O8_1 Cd1 Cd2 44.80(15) 3 6_575 ?
O8_1 Cd1 Cd2 44.80(14) 4_655 5_776 ?
O8_1 Cd1 O4_1 160.6(3) 4_655 . ?
O8_1 Cd1 O4_1 79.8(2) 3 . ?
O8_1 Cd1 O4_1 79.8(2) 4_655 2_755 ?
O8_1 Cd1 O4_1 160.6(3) 3 2_755 ?
O8_1 Cd1 H4A_1 143.7 4_655 . ?
O8_1 Cd1 H4A_1 64.6 3 . ?
O8_1 Cd1 O8_1 81.3(3) 4_655 3 ?
C2_1 C1_1 Cd2 169.5(8) . . ?
O1_1 C1_1 Cd2 69.7(5) . . ?
O1_1 C1_1 C2_1 120.4(10) . . ?
O1_1 C1_1 O2_1 124.1(9) . . ?
O2_1 C1_1 Cd2 54.6(4) . . ?
O2_1 C1_1 C2_1 115.5(10) . . ?
C3_1 C2_1 C1_1 121.7(9) . . ?
C7_1 C2_1 C1_1 119.5(10) . . ?
C7_1 C2_1 C3_1 118.7(8) . . ?
C2_1 C3_1 H3_1 119.9 . . ?
C2_1 C3_1 C4_1 120.3(9) . . ?
C4_1 C3_1 H3_1 119.9 . . ?
C3_1 C4_1 H4_1 119.5 . . ?
C5_1 C4_1 C3_1 121.0(10) . . ?
C5_1 C4_1 H4_1 119.5 . . ?
C4_1 C5_1 C6_1 118.4(9) . . ?
C4_1 C5_1 C53_1 122.5(10) . . ?
C6_1 C5_1 C53_1 119.1(9) . . ?
C5_1 C6_1 H6_1 119.4 . . ?
C5_1 C6_1 C7_1 121.3(10) . . ?
C7_1 C6_1 H6_1 119.4 . . ?
C2_1 C7_1 C6_1 120.4(10) . . ?
C2_1 C7_1 H7_1 119.8 . . ?
C6_1 C7_1 H7_1 119.8 . . ?
C9_1 C8_1 H8_1 119.4 . . ?
C52_1 C8_1 H8_1 119.5 . . ?
C52_1 C8_1 C9_1 121.1(9) . . ?
C8_1 C9_1 C10_1 117.0(8) . . ?
C8_1 C9_1 C11_1 121.4(8) . . ?
C10_1 C9_1 C11_1 121.4(7) . . ?
C9_1 C10_1 H10_1 119.5 . . ?
C51_1 C10_1 C9_1 120.9(8) . . ?
C51_1 C10_1 H10_1 119.5 . . ?
C12_1 C11_1 C9_1 122.5(7) . . ?
C12_1 C11_1 C25_1 124.9(7) . . ?
C25_1 C11_1 C9_1 112.5(7) . . ?
C11_1 C12_1 C13_1 122.0(7) . . ?
C11_1 C12_1 C38_1 121.7(7) . . ?
C13_1 C12_1 C38_1 116.3(7) . . ?
C14_1 C13_1 C12_1 119.9(8) . . ?
C54_1 C13_1 C12_1 121.7(8) . . ?
C54_1 C13_1 C14_1 118.4(7) . . ?
C13_1 C14_1 H14_1 120.1 . . ?
C13_1 C14_1 C15_1 119.8(8) . . ?
C15_1 C14_1 H14_1 120.1 . . ?
C14_1 C15_1 H15_1 119.1 . . ?
C16_1 C15_1 C14_1 121.8(8) . . ?
C16_1 C15_1 H15_1 119.1 . . ?
C15_1 C16_1 C17_1 117.3(8) . . ?
C15_1 C16_1 C18_1 122.4(8) . . ?
C17_1 C16_1 C18_1 120.3(8) . . ?
C16_1 C17_1 H17_1 119.4 . . ?
C54_1 C17_1 C16_1 121.3(8) . . ?
C54_1 C17_1 H17_1 119.4 . . ?
C19_1 C18_1 C16_1 121.8(8) . . ?
C23_1 C18_1 C16_1 121.8(8) . . ?
C23_1 C18_1 C19_1 116.3(8) . . ?
C18_1 C19_1 H19_1 119.3 . . ?
C20_1 C19_1 C18_1 121.4(8) . . ?
C20_1 C19_1 H19_1 119.3 . . ?
C19_1 C20_1 H20_1 119.6 . . ?
C21_1 C20_1 C19_1 120.8(8) . . ?
C21_1 C20_1 H20_1 119.6 . . ?
C20_1 C21_1 C22_1 119.1(8) . . ?
C20_1 C21_1 C24_1 120.4(8) . . ?
C22_1 C21_1 C24_1 120.4(8) . . ?
C21_1 C22_1 H22_1 120.4 . . ?
C21_1 C22_1 C23_1 119.1(9) . . ?
C23_1 C22_1 H22_1 120.4 . . ?
C18_1 C23_1 C22_1 123.1(8) . . ?
C18_1 C23_1 H23_1 118.4 . . ?
C22_1 C23_1 H23_1 118.4 . . ?
O3_1 C24_1 C21_1 118.7(8) . . ?
O3_1 C24_1 O4_1 123.9(8) . . ?
O4_1 C24_1 C21_1 117.3(8) . . ?
C26_1 C25_1 C11_1 118.6(8) . . ?
C26_1 C25_1 C30_1 119.2(8) . . ?
C30_1 C25_1 C11_1 122.1(8) . . ?
C25_1 C26_1 H26_1 120.4 . . ?
C25_1 C26_1 C27_1 119.2(8) . . ?
C27_1 C26_1 H26_1 120.4 . . ?
C26_1 C27_1 H27_1 118.5 . . ?
C28_1 C27_1 C26_1 122.9(9) . . ?
C28_1 C27_1 H27_1 118.5 . . ?
C27_1 C28_1 C29_1 118.3(8) . . ?
C27_1 C28_1 C31_1 122.4(9) . . ?
C29_1 C28_1 C31_1 119.3(8) . . ?
C28_1 C29_1 H29_1 119.6 . . ?
C28_1 C29_1 C30_1 120.8(8) . . ?
C30_1 C29_1 H29_1 119.6 . . ?
C25_1 C30_1 C29_1 119.4(8) . . ?
C25_1 C30_1 H30_1 120.3 . . ?
C29_1 C30_1 H30_1 120.3 . . ?
C32_1 C31_1 C28_1 120.5(9) . . ?
C32_1 C31_1 C36_1 115.7(8) . . ?
C36_1 C31_1 C28_1 123.8(9) . . ?
C31_1 C32_1 H32_1 118.6 . . ?
C33_1 C32_1 C31_1 122.8(10) . . ?
C33_1 C32_1 H32_1 118.6 . . ?
C32_1 C33_1 H33_1 119.4 . . ?
C34_1 C33_1 C32_1 121.1(10) . . ?
C34_1 C33_1 H33_1 119.4 . . ?
C33_1 C34_1 C37_1 119.7(9) . . ?
C35_1 C34_1 C33_1 118.1(8) . . ?
C35_1 C34_1 C37_1 122.1(8) . . ?
C34_1 C35_1 H35_1 119.8 . . ?
C34_1 C35_1 C36_1 120.4(8) . . ?
C36_1 C35_1 H35_1 119.8 . . ?
C31_1 C36_1 C35_1 121.5(9) . . ?
C31_1 C36_1 H36_1 119.2 . . ?
C35_1 C36_1 H36_1 119.2 . . ?
C34_1 C37_1 Cd2 176.2(7) . 3_445 ?
O5_1 C37_1 Cd2 65.2(4) . 3_445 ?
O5_1 C37_1 C34_1 118.4(9) . . ?
O6_1 C37_1 Cd2 58.4(4) . 3_445 ?
O6_1 C37_1 C34_1 118.1(8) . . ?
O6_1 C37_1 O5_1 123.5(8) . . ?
C39_1 C38_1 C12_1 120.7(8) . . ?
C43_1 C38_1 C12_1 122.0(8) . . ?
C43_1 C38_1 C39_1 117.2(7) . . ?
C38_1 C39_1 H39_1 119.8 . . ?
C40_1 C39_1 C38_1 120.3(8) . . ?
C40_1 C39_1 H39_1 119.8 . . ?
C39_1 C40_1 H40_1 118.7 . . ?
C41_1 C40_1 C39_1 122.7(9) . . ?
C41_1 C40_1 H40_1 118.7 . . ?
C40_1 C41_1 C42_1 116.2(8) . . ?
C40_1 C41_1 C44_1 121.1(8) . . ?
C42_1 C41_1 C44_1 122.7(8) . . ?
C41_1 C42_1 H42_1 119.4 . . ?
C43_1 C42_1 C41_1 121.3(8) . . ?
C43_1 C42_1 H42_1 119.4 . . ?
C38_1 C43_1 H43_1 118.9 . . ?
C42_1 C43_1 C38_1 122.2(9) . . ?
C42_1 C43_1 H43_1 118.9 . . ?
C45_1 C44_1 C41_1 119.8(8) . . ?
C49_1 C44_1 C41_1 122.1(8) . . ?
C49_1 C44_1 C45_1 117.7(8) . . ?
C44_1 C45_1 H45_1 119.3 . . ?
C44_1 C45_1 C46_1 121.4(9) . . ?
C46_1 C45_1 H45_1 119.3 . . ?
C45_1 C46_1 H46_1 119.6 . . ?
C47_1 C46_1 C45_1 120.8(10) . . ?
C47_1 C46_1 H46_1 119.6 . . ?
C46_1 C47_1 C48_1 118.0(8) . . ?
C46_1 C47_1 C50_1 122.0(10) . . ?
C48_1 C47_1 C50_1 119.9(9) . . ?
C47_1 C48_1 H48_1 120.0 . . ?
C47_1 C48_1 C49_1 119.9(9) . . ?
C49_1 C48_1 H48_1 120.0 . . ?
C44_1 C49_1 C48_1 122.1(9) . . ?
C44_1 C49_1 H49_1 119.0 . . ?
C48_1 C49_1 H49_1 119.0 . . ?
O7_1 C50_1 C47_1 116.0(10) . . ?
O7_1 C50_1 O8_1 125.7(9) . . ?
O8_1 C50_1 C47_1 118.3(10) . . ?
C10_1 C51_1 H51_1 119.2 . . ?
C10_1 C51_1 C53_1 121.5(9) . . ?
C53_1 C51_1 H51_1 119.2 . . ?
C8_1 C52_1 H52_1 119.1 . . ?
C53_1 C52_1 C8_1 121.8(9) . . ?
C53_1 C52_1 H52_1 119.1 . . ?
C51_1 C53_1 C5_1 120.8(9) . . ?
C52_1 C53_1 C5_1 121.8(8) . . ?
C52_1 C53_1 C51_1 117.4(8) . . ?
C13_1 C54_1 C17_1 121.3(8) . . ?
C13_1 C54_1 H54_1 119.4 . . ?
C17_1 C54_1 H54_1 119.4 . . ?
Cd3A O1_1 Cd2 79.9(2) 8_566 . ?
C1_1 O1_1 Cd3A 134.3(6) . 8_566 ?
C1_1 O1_1 Cd2 83.4(6) . . ?
C1_1 O2_1 Cd2 97.6(6) . . ?
Cd3 O3_1 Cd3A 24.8(2) 3 3 ?
Cd2 O3_1 Cd3A 86.5(2) 6_575 3 ?
Cd2 O3_1 Cd3 106.4(3) 6_575 3 ?
C24_1 O3_1 Cd3A 156.5(6) . 3 ?
C24_1 O3_1 Cd3 132.9(6) . 3 ?
C24_1 O3_1 Cd2 104.4(5) . 6_575 ?
Cd1 O4_1 H4A_1 52.5 . . ?
C24_1 O4_1 Cd1 147.1(5) . . ?
C24_1 O4_1 H4A_1 101.2 . . ?
Cd1 O5_1 Cd2 81.37(17) 7_666 3_445 ?
C37_1 O5_1 Cd2 86.6(5) . 3_445 ?
C37_1 O5_1 Cd1 141.2(6) . 7_666 ?
C37_1 O6_1 Cd2 94.7(5) . 3_445 ?
C50_1 O7_1 Cd3A 148.9(6) . . ?
C50_1 O7_1 Cd3 139.5(7) . . ?
Cd2 O8_1 Cd1 84.3(2) 8_465 3_445 ?
C50_1 O8_1 Cd2 105.5(6) . 8_465 ?
C50_1 O8_1 Cd1 162.6(7) . 3_445 ?
C27_2 O4_2 Cd4 89.8(5) . 3 ?
Cd4 O3_2 Cd3A 99.9(2) 3 4 ?
Cd4 O3_2 Cd3 89.4(2) 3 4 ?
C27_2 O3_2 Cd3A 162.8(6) . 4 ?
C27_2 O3_2 Cd3 171.1(6) . 4 ?
C27_2 O3_2 Cd4 91.7(5) . 3 ?
C7_2 O1_2 Cd3 165.2(19) . . ?
C7_2 O2_2 Cd4 105.1(13) . . ?
C2_2 C1_2 H1_2 120.0 . . ?
C2_2 C1_2 C6_2 120.0 . . ?
C6_2 C1_2 H1_2 120.0 . . ?
C1_2 C2_2 C3_2 120.0 . . ?
C1_2 C2_2 C7_2 118.8(10) . . ?
C3_2 C2_2 C7_2 120.9(10) . . ?
C2_2 C3_2 H3_2 120.0 . . ?
C4_2 C3_2 C2_2 120.0 . . ?
C4_2 C3_2 H3_2 120.0 . . ?
C3_2 C4_2 H4_2 120.0 . . ?
C3_2 C4_2 C5_2 120.0 . . ?
C5_2 C4_2 H4_2 120.0 . . ?
C4_2 C5_2 C8_2 118.0(10) . . ?
C6_2 C5_2 C4_2 120.0 . . ?
C6_2 C5_2 C8_2 121.0(9) . . ?
C1_2 C6_2 H6_2 120.0 . . ?
C5_2 C6_2 C1_2 120.0 . . ?
C5_2 C6_2 H6_2 120.0 . . ?
O1_2 C7_2 C2_2 116.9(15) . . ?
O2_2 C7_2 O1_2 125.0(17) . . ?
O2_2 C7_2 C2_2 117.5(14) . . ?
C9_2 C8_2 C5_2 117.4(9) . . ?
C9_2 C8_2 C13_2 120.0 . . ?
C13_2 C8_2 C5_2 121.9(9) . . ?
C8_2 C9_2 H9_2 120.0 . . ?
C8_2 C9_2 C10_2 120.0 . . ?
C10_2 C9_2 H9_2 120.0 . . ?
C9_2 C10_2 H10_2 120.0 . . ?
C11_2 C10_2 C9_2 120.0 . . ?
C11_2 C10_2 H10_2 120.0 . . ?
C10_2 C11_2 C12_2 120.0 . . ?
C10_2 C11_2 C14_2 129.4(8) . . ?
C12_2 C11_2 C14_2 109.6(8) . . ?
C11_2 C12_2 H12_2 120.0 . . ?
C13_2 C12_2 C11_2 120.0 . . ?
C13_2 C12_2 H12_2 120.0 . . ?
C8_2 C13_2 H13_2 120.0 . . ?
C12_2 C13_2 C8_2 120.0 . . ?
C12_2 C13_2 H13_2 120.0 . . ?
Cd4 O1A_2 Cd3A 97.0(6) . . ?
C7A_2 O1A_2 Cd3A 152.4(18) . . ?
C7A_2 O1A_2 Cd4 87.3(12) . . ?
C7A_2 O2A_2 Cd4 87.6(12) . . ?
C2A_2 C1A_2 H1A_2 120.0 . . ?
C2A_2 C1A_2 C6A_2 120.0 . . ?
C6A_2 C1A_2 H1A_2 120.0 . . ?
C1A_2 C2A_2 C3A_2 120.0 . . ?
C1A_2 C2A_2 C7A_2 116.1(10) . . ?
C3A_2 C2A_2 C7A_2 123.9(10) . . ?
C2A_2 C3A_2 H3A_2 120.0 . . ?
C4A_2 C3A_2 C2A_2 120.0 . . ?
C4A_2 C3A_2 H3A_2 120.0 . . ?
C3A_2 C4A_2 H4A_2 120.0 . . ?
C3A_2 C4A_2 C5A_2 120.0 . . ?
C5A_2 C4A_2 H4A_2 120.0 . . ?
C4A_2 C5A_2 C6A_2 120.0 . . ?
C4A_2 C5A_2 C8A_2 120.9(10) . . ?
C6A_2 C5A_2 C8A_2 119.0(10) . . ?
C1A_2 C6A_2 H6A_2 120.0 . . ?
C5A_2 C6A_2 C1A_2 120.0 . . ?
C5A_2 C6A_2 H6A_2 120.0 . . ?
O1A_2 C7A_2 Cd4 64.4(11) . . ?
O1A_2 C7A_2 C2A_2 115.6(15) . . ?
O2A_2 C7A_2 Cd4 64.4(11) . . ?
O2A_2 C7A_2 O1A_2 128.8(19) . . ?
O2A_2 C7A_2 C2A_2 115.6(14) . . ?
C2A_2 C7A_2 Cd4 179.7(18) . . ?
C9A_2 C8A_2 C5A_2 120.8(13) . . ?
C13A_2 C8A_2 C5A_2 120.4(13) . . ?
C13A_2 C8A_2 C9A_2 118.7(13) . . ?
C8A_2 C9A_2 H9A_2 119.3 . . ?
C8A_2 C9A_2 C10A_2 121.4(14) . . ?
C10A_2 C9A_2 H9A_2 119.3 . . ?
C9A_2 C10A_2 H10A_2 119.6 . . ?
C9A_2 C10A_2 C11A_2 120.8(14) . . ?
C11A_2 C10A_2 H10A_2 119.6 . . ?
C10A_2 C11A_2 C12A_2 117.3(14) . . ?
C10A_2 C11A_2 C14_2 133.0(13) . . ?
C12A_2 C11A_2 C14_2 109.3(12) . . ?
C11A_2 C12A_2 H12A_2 119.7 . . ?
C13A_2 C12A_2 C11A_2 120.6(14) . . ?
C13A_2 C12A_2 H12A_2 119.7 . . ?
C8A_2 C13A_2 C12A_2 121.0(14) . . ?
C8A_2 C13A_2 H13A_2 119.5 . . ?
C12A_2 C13A_2 H13A_2 119.5 . . ?
C11_2 C14_2 C15_2 110.7(9) . . ?
C14_2 C14_2 C11_2 124.5(10) 7_566 . ?
C14_2 C14_2 C11A_2 119.6(11) 7_566 . ?
C14_2 C14_2 C15_2 120.2(10) 7_566 . ?
C14_2 C14_2 C15A_2 123.0(12) 7_566 . ?
C15A_2 C14_2 C11A_2 113.7(11) . . ?
C16_2 C15_2 C14_2 115.7(7) . . ?
C16_2 C15_2 C20_2 120.0 . . ?
C20_2 C15_2 C14_2 124.1(7) . . ?
C15_2 C16_2 H16_2 120.0 . . ?
C17_2 C16_2 C15_2 120.0 . . ?
C17_2 C16_2 H16_2 120.0 . . ?
C16_2 C17_2 H17_2 120.0 . . ?
C16_2 C17_2 C18_2 120.0 . . ?
C18_2 C17_2 H17_2 120.0 . . ?
C17_2 C18_2 C19_2 120.0 . . ?
C17_2 C18_2 C21_2 119.4(8) . . ?
C19_2 C18_2 C21_2 120.4(8) . . ?
C18_2 C19_2 H19_2 120.0 . . ?
C20_2 C19_2 C18_2 120.0 . . ?
C20_2 C19_2 H19_2 120.0 . . ?
C15_2 C20_2 H20_2 120.0 . . ?
C19_2 C20_2 C15_2 120.0 . . ?
C19_2 C20_2 H20_2 120.0 . . ?
C22_2 C21_2 C18_2 125.5(9) . . ?
C22_2 C21_2 C26_2 118.6(8) . . ?
C22_2 C21_2 C18A_2 115.8(9) . . ?
C26_2 C21_2 C18_2 115.8(9) . . ?
C26_2 C21_2 C18A_2 125.6(9) . . ?
C21_2 C22_2 H22_2 119.5 . . ?
C21_2 C22_2 C23_2 121.0(8) . . ?
C23_2 C22_2 H22_2 119.5 . . ?
C22_2 C23_2 H23_2 119.7 . . ?
C22_2 C23_2 C24_2 120.6(8) . . ?
C24_2 C23_2 H23_2 119.7 . . ?
C23_2 C24_2 C27_2 121.7(8) . . ?
C25_2 C24_2 C23_2 119.4(8) . . ?
C25_2 C24_2 C27_2 118.9(8) . . ?
C24_2 C25_2 H25_2 120.6 . . ?
C24_2 C25_2 C26_2 118.9(9) . . ?
C26_2 C25_2 H25_2 120.6 . . ?
C21_2 C26_2 C25_2 121.4(8) . . ?
C21_2 C26_2 H26_2 119.3 . . ?
C25_2 C26_2 H26_2 119.3 . . ?
O4_2 C27_2 Cd4 63.1(5) . 3 ?
O4_2 C27_2 O3_2 123.4(8) . . ?
O4_2 C27_2 C24_2 119.2(8) . . ?
O3_2 C27_2 Cd4 60.5(4) . 3 ?
O3_2 C27_2 C24_2 117.4(8) . . ?
C24_2 C27_2 Cd4 174.9(7) . 3 ?
C16A_2 C15A_2 C14_2 126.0(13) . . ?
C20A_2 C15A_2 C14_2 110.5(12) . . ?
C20A_2 C15A_2 C16A_2 123.4(13) . . ?
C15A_2 C16A_2 H16A_2 120.9 . . ?
C15A_2 C16A_2 C17A_2 118.2(14) . . ?
C17A_2 C16A_2 H16A_2 120.9 . . ?
C16A_2 C17A_2 H17A_2 119.8 . . ?
C16A_2 C17A_2 C18A_2 120.4(14) . . ?
C18A_2 C17A_2 H17A_2 119.8 . . ?
C17A_2 C18A_2 C21_2 124.7(12) . . ?
C19A_2 C18A_2 C21_2 117.4(13) . . ?
C19A_2 C18A_2 C17A_2 117.8(14) . . ?
C18A_2 C19A_2 H19A_2 119.2 . . ?
C20A_2 C19A_2 C18A_2 121.7(15) . . ?
C20A_2 C19A_2 H19A_2 119.2 . . ?
C15A_2 C20A_2 H20A_2 120.8 . . ?
C19A_2 C20A_2 C15A_2 118.4(14) . . ?
C19A_2 C20A_2 H20A_2 120.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd3A O3_2 C27_2 Cd4 -132.6(19) 4 . . 3 ?
Cd3A O3_2 C27_2 O4_2 -128.3(16) 4 . . . ?
Cd3A O3_2 C27_2 C24_2 53(2) 4 . . . ?
Cd3A O1A_2 C7A_2 Cd4 100(3) . . . . ?
Cd3A O1A_2 C7A_2 O2A_2 99(4) . . . . ?
Cd3A O1A_2 C7A_2 C2A_2 -80(4) . . . . ?
Cd3 O1_2 C7_2 O2_2 65(7) . . . . ?
Cd3 O1_2 C7_2 C2_2 -124(5) . . . . ?
Cd4 Cd3 O1_2 C7_2 -50(5) . . . . ?
Cd4 O4_2 C27_2 O3_2 -4.3(9) 3 . . . ?
Cd4 O4_2 C27_2 C24_2 174.8(7) 3 . . . ?
Cd4 O3_2 C27_2 O4_2 4.4(10) 3 . . . ?
Cd4 O3_2 C27_2 C24_2 -174.7(7) 3 . . . ?
Cd4 O2_2 C7_2 O1_2 -18(3) . . . . ?
Cd4 O2_2 C7_2 C2_2 171.4(15) . . . . ?
Cd4 O1A_2 C7A_2 O2A_2 -1(3) . . . . ?
Cd4 O1A_2 C7A_2 C2A_2 180(2) . . . . ?
Cd4 O2A_2 C7A_2 O1A_2 1(3) . . . . ?
Cd4 O2A_2 C7A_2 C2A_2 -180(2) . . . . ?
Cd2 C1_1 C2_1 C3_1 166(3) . . . . ?
Cd2 C1_1 C2_1 C7_1 -11(5) . . . . ?
Cd2 C1_1 O1_1 Cd3A -68.9(7) . . . 8_566 ?
Cd2 C37_1 O5_1 Cd1 -71.8(8) 3_445 . . 7_666 ?
C1_1 C2_1 C3_1 C4_1 -178.0(9) . . . . ?
C1_1 C2_1 C7_1 C6_1 177.7(9) . . . . ?
C2_1 C1_1 O1_1 Cd3A 107.8(10) . . . 8_566 ?
C2_1 C1_1 O1_1 Cd2 176.7(9) . . . . ?
C2_1 C1_1 O2_1 Cd2 -176.2(7) . . . . ?
C2_1 C3_1 C4_1 C5_1 1.5(16) . . . . ?
C3_1 C2_1 C7_1 C6_1 0.7(16) . . . . ?
C3_1 C4_1 C5_1 C6_1 -1.4(16) . . . . ?
C3_1 C4_1 C5_1 C53_1 175.8(9) . . . . ?
C4_1 C5_1 C6_1 C7_1 1.0(16) . . . . ?
C4_1 C5_1 C53_1 C51_1 -139.4(11) . . . . ?
C4_1 C5_1 C53_1 C52_1 40.8(16) . . . . ?
C5_1 C6_1 C7_1 C2_1 -0.7(16) . . . . ?
C6_1 C5_1 C53_1 C51_1 37.9(15) . . . . ?
C6_1 C5_1 C53_1 C52_1 -142.0(11) . . . . ?
C7_1 C2_1 C3_1 C4_1 -1.1(15) . . . . ?
C8_1 C9_1 C10_1 C51_1 -5.8(15) . . . . ?
C8_1 C9_1 C11_1 C12_1 63.7(14) . . . . ?
C8_1 C9_1 C11_1 C25_1 -119.6(10) . . . . ?
C8_1 C52_1 C53_1 C5_1 178.5(10) . . . . ?
C8_1 C52_1 C53_1 C51_1 -1.4(17) . . . . ?
C9_1 C8_1 C52_1 C53_1 1.2(17) . . . . ?
C9_1 C10_1 C51_1 C53_1 5.9(16) . . . . ?
C9_1 C11_1 C12_1 C13_1 4.8(14) . . . . ?
C9_1 C11_1 C12_1 C38_1 -172.9(8) . . . . ?
C9_1 C11_1 C25_1 C26_1 57.3(12) . . . . ?
C9_1 C11_1 C25_1 C30_1 -123.6(9) . . . . ?
C10_1 C9_1 C11_1 C12_1 -121.2(11) . . . . ?
C10_1 C9_1 C11_1 C25_1 55.4(12) . . . . ?
C10_1 C51_1 C53_1 C5_1 178.0(10) . . . . ?
C10_1 C51_1 C53_1 C52_1 -2.2(16) . . . . ?
C11_1 C9_1 C10_1 C51_1 178.9(9) . . . . ?
C11_1 C12_1 C13_1 C14_1 -133.6(9) . . . . ?
C11_1 C12_1 C13_1 C54_1 47.8(13) . . . . ?
C11_1 C12_1 C38_1 C39_1 43.6(13) . . . . ?
C11_1 C12_1 C38_1 C43_1 -134.9(10) . . . . ?
C11_1 C25_1 C26_1 C27_1 175.3(9) . . . . ?
C11_1 C25_1 C30_1 C29_1 -177.6(8) . . . . ?
C12_1 C11_1 C25_1 C26_1 -126.2(11) . . . . ?
C12_1 C11_1 C25_1 C30_1 52.9(14) . . . . ?
C12_1 C13_1 C14_1 C15_1 179.6(8) . . . . ?
C12_1 C13_1 C54_1 C17_1 179.2(9) . . . . ?
C12_1 C38_1 C39_1 C40_1 177.9(8) . . . . ?
C12_1 C38_1 C43_1 C42_1 -179.8(8) . . . . ?
C13_1 C12_1 C38_1 C39_1 -134.2(9) . . . . ?
C13_1 C12_1 C38_1 C43_1 47.3(12) . . . . ?
C13_1 C14_1 C15_1 C16_1 2.3(14) . . . . ?
C14_1 C13_1 C54_1 C17_1 0.5(14) . . . . ?
C14_1 C15_1 C16_1 C17_1 -1.5(14) . . . . ?
C14_1 C15_1 C16_1 C18_1 177.6(8) . . . . ?
C15_1 C16_1 C17_1 C54_1 0.3(14) . . . . ?
C15_1 C16_1 C18_1 C19_1 34.6(14) . . . . ?
C15_1 C16_1 C18_1 C23_1 -144.3(10) . . . . ?
C16_1 C17_1 C54_1 C13_1 0.2(15) . . . . ?
C16_1 C18_1 C19_1 C20_1 177.9(8) . . . . ?
C16_1 C18_1 C23_1 C22_1 -179.9(9) . . . . ?
C17_1 C16_1 C18_1 C19_1 -146.3(9) . . . . ?
C17_1 C16_1 C18_1 C23_1 34.8(14) . . . . ?
C18_1 C16_1 C17_1 C54_1 -178.9(9) . . . . ?
C18_1 C19_1 C20_1 C21_1 2.5(14) . . . . ?
C19_1 C18_1 C23_1 C22_1 1.1(14) . . . . ?
C19_1 C20_1 C21_1 C22_1 0.2(14) . . . . ?
C19_1 C20_1 C21_1 C24_1 178.8(8) . . . . ?
C20_1 C21_1 C22_1 C23_1 -2.1(14) . . . . ?
C20_1 C21_1 C24_1 O3_1 1.4(13) . . . . ?
C20_1 C21_1 C24_1 O4_1 -176.1(8) . . . . ?
C21_1 C22_1 C23_1 C18_1 1.4(15) . . . . ?
C21_1 C24_1 O3_1 Cd3A 73.6(16) . . . 3 ?
C21_1 C24_1 O3_1 Cd3 59.8(10) . . . 3 ?
C21_1 C24_1 O3_1 Cd2 -170.7(6) . . . 6_575 ?
C21_1 C24_1 O4_1 Cd1 -150.0(8) . . . . ?
C22_1 C21_1 C24_1 O3_1 179.9(8) . . . . ?
C22_1 C21_1 C24_1 O4_1 2.5(13) . . . . ?
C23_1 C18_1 C19_1 C20_1 -3.1(14) . . . . ?
C24_1 C21_1 C22_1 C23_1 179.3(8) . . . . ?
C25_1 C11_1 C12_1 C13_1 -171.5(8) . . . . ?
C25_1 C11_1 C12_1 C38_1 10.9(14) . . . . ?
C25_1 C26_1 C27_1 C28_1 3.1(16) . . . . ?
C26_1 C25_1 C30_1 C29_1 1.5(13) . . . . ?
C26_1 C27_1 C28_1 C29_1 0.2(16) . . . . ?
C26_1 C27_1 C28_1 C31_1 -178.1(10) . . . . ?
C27_1 C28_1 C29_1 C30_1 -2.7(14) . . . . ?
C27_1 C28_1 C31_1 C32_1 37.6(16) . . . . ?
C27_1 C28_1 C31_1 C36_1 -143.3(11) . . . . ?
C28_1 C29_1 C30_1 C25_1 1.8(13) . . . . ?
C28_1 C31_1 C32_1 C33_1 -176.9(11) . . . . ?
C28_1 C31_1 C36_1 C35_1 175.4(9) . . . . ?
C29_1 C28_1 C31_1 C32_1 -140.8(11) . . . . ?
C29_1 C28_1 C31_1 C36_1 38.4(15) . . . . ?
C30_1 C25_1 C26_1 C27_1 -3.8(15) . . . . ?
C31_1 C28_1 C29_1 C30_1 175.7(8) . . . . ?
C31_1 C32_1 C33_1 C34_1 1(2) . . . . ?
C32_1 C31_1 C36_1 C35_1 -5.4(16) . . . . ?
C32_1 C33_1 C34_1 C35_1 -5.2(18) . . . . ?
C32_1 C33_1 C34_1 C37_1 179.5(10) . . . . ?
C33_1 C34_1 C35_1 C36_1 3.6(16) . . . . ?
C33_1 C34_1 C37_1 O5_1 -175.5(10) . . . . ?
C33_1 C34_1 C37_1 O6_1 3.0(15) . . . . ?
C34_1 C35_1 C36_1 C31_1 1.7(16) . . . . ?
C34_1 C37_1 O5_1 Cd2 178.4(8) . . . 3_445 ?
C34_1 C37_1 O5_1 Cd1 106.6(10) . . . 7_666 ?
C34_1 C37_1 O6_1 Cd2 -178.4(7) . . . 3_445 ?
C35_1 C34_1 C37_1 O5_1 9.4(15) . . . . ?
C35_1 C34_1 C37_1 O6_1 -172.1(10) . . . . ?
C36_1 C31_1 C32_1 C33_1 3.9(18) . . . . ?
C37_1 C34_1 C35_1 C36_1 178.8(9) . . . . ?
C38_1 C12_1 C13_1 C14_1 44.1(12) . . . . ?
C38_1 C12_1 C13_1 C54_1 -134.5(9) . . . . ?
C38_1 C39_1 C40_1 C41_1 4.9(15) . . . . ?
C39_1 C38_1 C43_1 C42_1 1.7(14) . . . . ?
C39_1 C40_1 C41_1 C42_1 -3.9(15) . . . . ?
C39_1 C40_1 C41_1 C44_1 176.3(9) . . . . ?
C40_1 C41_1 C42_1 C43_1 1.9(14) . . . . ?
C40_1 C41_1 C44_1 C45_1 37.8(15) . . . . ?
C40_1 C41_1 C44_1 C49_1 -149.8(10) . . . . ?
C41_1 C42_1 C43_1 C38_1 -0.9(15) . . . . ?
C41_1 C44_1 C45_1 C46_1 177.0(10) . . . . ?
C41_1 C44_1 C49_1 C48_1 -178.6(9) . . . . ?
C42_1 C41_1 C44_1 C45_1 -142.0(11) . . . . ?
C42_1 C41_1 C44_1 C49_1 30.4(16) . . . . ?
C43_1 C38_1 C39_1 C40_1 -3.6(13) . . . . ?
C44_1 C41_1 C42_1 C43_1 -178.3(9) . . . . ?
C44_1 C45_1 C46_1 C47_1 -0.5(17) . . . . ?
C45_1 C44_1 C49_1 C48_1 -6.0(16) . . . . ?
C45_1 C46_1 C47_1 C48_1 -1.6(17) . . . . ?
C45_1 C46_1 C47_1 C50_1 -176.9(10) . . . . ?
C46_1 C47_1 C48_1 C49_1 -0.1(16) . . . . ?
C46_1 C47_1 C50_1 O7_1 -6.8(16) . . . . ?
C46_1 C47_1 C50_1 O8_1 173.5(10) . . . . ?
C47_1 C48_1 C49_1 C44_1 4.0(16) . . . . ?
C47_1 C50_1 O7_1 Cd3A -164.4(10) . . . . ?
C47_1 C50_1 O7_1 Cd3 -125.9(9) . . . . ?
C47_1 C50_1 O8_1 Cd2 -164.3(8) . . . 8_465 ?
C47_1 C50_1 O8_1 Cd1 73(2) . . . 3_445 ?
C48_1 C47_1 C50_1 O7_1 178.0(10) . . . . ?
C48_1 C47_1 C50_1 O8_1 -1.8(15) . . . . ?
C49_1 C44_1 C45_1 C46_1 4.3(16) . . . . ?
C50_1 C47_1 C48_1 C49_1 175.4(10) . . . . ?
C52_1 C8_1 C9_1 C10_1 2.3(15) . . . . ?
C52_1 C8_1 C9_1 C11_1 177.6(10) . . . . ?
C53_1 C5_1 C6_1 C7_1 -176.3(10) . . . . ?
C54_1 C13_1 C14_1 C15_1 -1.7(13) . . . . ?
O1_1 C1_1 C2_1 C3_1 3.4(15) . . . . ?
O1_1 C1_1 C2_1 C7_1 -173.5(9) . . . . ?
O1_1 C1_1 O2_1 Cd2 3.8(11) . . . . ?
O2_1 C1_1 C2_1 C3_1 -176.6(9) . . . . ?
O2_1 C1_1 C2_1 C7_1 6.4(14) . . . . ?
O2_1 C1_1 O1_1 Cd3A -72.1(13) . . . 8_566 ?
O2_1 C1_1 O1_1 Cd2 -3.3(10) . . . . ?
O3_1 Cd3 O1_2 C7_2 -155(5) 3_445 . . . ?
O3_1 C24_1 O4_1 Cd1 32.7(17) . . . . ?
O4_1 C24_1 O3_1 Cd3A -109.1(14) . . . 3 ?
O4_1 C24_1 O3_1 Cd3 -122.9(8) . . . 3 ?
O4_1 C24_1 O3_1 Cd2 6.6(10) . . . 6_575 ?
O5_1 C37_1 O6_1 Cd2 0.0(10) . . . 3_445 ?
O6_1 C37_1 O5_1 Cd2 0.0(10) . . . 3_445 ?
O6_1 C37_1 O5_1 Cd1 -71.8(14) . . . 7_666 ?
O7_1 Cd3 O1_2 C7_2 102(6) . . . . ?
O7_1 C50_1 O8_1 Cd2 15.9(13) . . . 8_465 ?
O7_1 C50_1 O8_1 Cd1 -107(2) . . . 3_445 ?
O8_1 C50_1 O7_1 Cd3A 15(2) . . . . ?
O8_1 C50_1 O7_1 Cd3 53.8(17) . . . . ?
O3_2 Cd3 O1_2 C7_2 -53(6) 4_545 . . . ?
C1_2 C2_2 C3_2 C4_2 0.0 . . . . ?
C1_2 C2_2 C7_2 O1_2 172.7(17) . . . . ?
C1_2 C2_2 C7_2 O2_2 -16(3) . . . . ?
C2_2 C1_2 C6_2 C5_2 0.0 . . . . ?
C2_2 C3_2 C4_2 C5_2 0.0 . . . . ?
C3_2 C2_2 C7_2 O1_2 -1(3) . . . . ?
C3_2 C2_2 C7_2 O2_2 170.4(18) . . . . ?
C3_2 C4_2 C5_2 C6_2 0.0 . . . . ?
C3_2 C4_2 C5_2 C8_2 -168.8(13) . . . . ?
C4_2 C5_2 C6_2 C1_2 0.0 . . . . ?
C4_2 C5_2 C8_2 C9_2 -59.7(12) . . . . ?
C4_2 C5_2 C8_2 C13_2 130.0(9) . . . . ?
C5_2 C8_2 C9_2 C10_2 -170.5(13) . . . . ?
C5_2 C8_2 C13_2 C12_2 170.0(13) . . . . ?
C6_2 C1_2 C2_2 C3_2 0.0 . . . . ?
C6_2 C1_2 C2_2 C7_2 -173.9(16) . . . . ?
C6_2 C5_2 C8_2 C9_2 131.6(9) . . . . ?
C6_2 C5_2 C8_2 C13_2 -38.7(14) . . . . ?
C7_2 C2_2 C3_2 C4_2 173.8(16) . . . . ?
C8_2 C5_2 C6_2 C1_2 168.4(13) . . . . ?
C8_2 C9_2 C10_2 C11_2 0.0 . . . . ?
C9_2 C8_2 C13_2 C12_2 0.0 . . . . ?
C9_2 C10_2 C11_2 C12_2 0.0 . . . . ?
C9_2 C10_2 C11_2 C14_2 167.5(14) . . . . ?
C10_2 C11_2 C12_2 C13_2 0.0 . . . . ?
C10_2 C11_2 C14_2 C14_2 -43(2) . . . 7_566 ?
C10_2 C11_2 C14_2 C15_2 112.2(11) . . . . ?
C11_2 C12_2 C13_2 C8_2 0.0 . . . . ?
C11_2 C14_2 C15_2 C16_2 143.2(9) . . . . ?
C11_2 C14_2 C15_2 C20_2 -31.2(13) . . . . ?
C12_2 C11_2 C14_2 C14_2 125.3(14) . . . 7_566 ?
C12_2 C11_2 C14_2 C15_2 -79.2(10) . . . . ?
C13_2 C8_2 C9_2 C10_2 0.0 . . . . ?
C1A_2 C2A_2 C3A_2 C4A_2 0.0 . . . . ?
C1A_2 C2A_2 C7A_2 O1A_2 177.2(19) . . . . ?
C1A_2 C2A_2 C7A_2 O2A_2 -2(3) . . . . ?
C2A_2 C1A_2 C6A_2 C5A_2 0.0 . . . . ?
C2A_2 C3A_2 C4A_2 C5A_2 0.0 . . . . ?
C3A_2 C2A_2 C7A_2 O1A_2 -2(3) . . . . ?
C3A_2 C2A_2 C7A_2 O2A_2 178.3(19) . . . . ?
C3A_2 C4A_2 C5A_2 C6A_2 0.0 . . . . ?
C3A_2 C4A_2 C5A_2 C8A_2 -177.9(15) . . . . ?
C4A_2 C5A_2 C6A_2 C1A_2 0.0 . . . . ?
C4A_2 C5A_2 C8A_2 C9A_2 -153.9(16) . . . . ?
C4A_2 C5A_2 C8A_2 C13A_2 30(3) . . . . ?
C5A_2 C8A_2 C9A_2 C10A_2 -179.1(17) . . . . ?
C5A_2 C8A_2 C13A_2 C12A_2 -179.4(17) . . . . ?
C6A_2 C1A_2 C2A_2 C3A_2 0.0 . . . . ?
C6A_2 C1A_2 C2A_2 C7A_2 -179.7(17) . . . . ?
C6A_2 C5A_2 C8A_2 C9A_2 28(2) . . . . ?
C6A_2 C5A_2 C8A_2 C13A_2 -147.6(17) . . . . ?
C7A_2 C2A_2 C3A_2 C4A_2 179.6(18) . . . . ?
C8A_2 C5A_2 C6A_2 C1A_2 177.9(15) . . . . ?
C8A_2 C9A_2 C10A_2 C11A_2 -1(3) . . . . ?
C9A_2 C8A_2 C13A_2 C12A_2 5(3) . . . . ?
C9A_2 C10A_2 C11A_2 C12A_2 3(3) . . . . ?
C9A_2 C10A_2 C11A_2 C14_2 -169.1(17) . . . . ?
C10A_2 C11A_2 C12A_2 C13A_2 -1(3) . . . . ?
C10A_2 C11A_2 C14_2 C14_2 30(3) . . . 7_566 ?
C10A_2 C11A_2 C14_2 C15A_2 -129(2) . . . . ?
C11A_2 C12A_2 C13A_2 C8A_2 -2(3) . . . . ?
C11A_2 C14_2 C15A_2 C16A_2 35(2) . . . . ?
C11A_2 C14_2 C15A_2 C20A_2 -142.3(15) . . . . ?
C12A_2 C11A_2 C14_2 C14_2 -142.1(16) . . . 7_566 ?
C12A_2 C11A_2 C14_2 C15A_2 58.9(19) . . . . ?
C13A_2 C8A_2 C9A_2 C10A_2 -3(3) . . . . ?
C14_2 C11_2 C12_2 C13_2 -169.8(11) . . . . ?
C14_2 C11A_2 C12A_2 C13A_2 172.4(16) . . . . ?
C14_2 C14_2 C15_2 C16_2 -60.0(15) 7_566 . . . ?
C14_2 C14_2 C15_2 C20_2 125.5(12) 7_566 . . . ?
C14_2 C14_2 C15A_2 C16A_2 -123(2) 7_566 . . . ?
C14_2 C14_2 C15A_2 C20A_2 59(2) 7_566 . . . ?
C14_2 C15_2 C16_2 C17_2 -174.7(11) . . . . ?
C14_2 C15_2 C20_2 C19_2 174.2(12) . . . . ?
C14_2 C15A_2 C16A_2 C17A_2 -175.8(16) . . . . ?
C14_2 C15A_2 C20A_2 C19A_2 174.6(15) . . . . ?
C15_2 C16_2 C17_2 C18_2 0.0 . . . . ?
C16_2 C15_2 C20_2 C19_2 0.0 . . . . ?
C16_2 C17_2 C18_2 C19_2 0.0 . . . . ?
C16_2 C17_2 C18_2 C21_2 175.1(12) . . . . ?
C17_2 C18_2 C19_2 C20_2 0.0 . . . . ?
C17_2 C18_2 C21_2 C22_2 -30.7(14) . . . . ?
C17_2 C18_2 C21_2 C26_2 146.5(8) . . . . ?
C18_2 C19_2 C20_2 C15_2 0.0 . . . . ?
C18_2 C21_2 C22_2 C23_2 -178.2(10) . . . . ?
C18_2 C21_2 C26_2 C25_2 -179.5(9) . . . . ?
C19_2 C18_2 C21_2 C22_2 144.4(9) . . . . ?
C19_2 C18_2 C21_2 C26_2 -38.5(12) . . . . ?
C20_2 C15_2 C16_2 C17_2 0.0 . . . . ?
C21_2 C18_2 C19_2 C20_2 -175.0(12) . . . . ?
C21_2 C22_2 C23_2 C24_2 -4.8(14) . . . . ?
C21_2 C18A_2 C19A_2 C20A_2 -177.4(15) . . . . ?
C22_2 C21_2 C26_2 C25_2 -2.1(14) . . . . ?
C22_2 C21_2 C18A_2 C17A_2 37(2) . . . . ?
C22_2 C21_2 C18A_2 C19A_2 -145.0(15) . . . . ?
C22_2 C23_2 C24_2 C25_2 2.0(14) . . . . ?
C22_2 C23_2 C24_2 C27_2 179.3(8) . . . . ?
C23_2 C24_2 C25_2 C26_2 0.6(14) . . . . ?
C23_2 C24_2 C27_2 O4_2 -178.0(8) . . . . ?
C23_2 C24_2 C27_2 O3_2 1.2(13) . . . . ?
C24_2 C25_2 C26_2 C21_2 -0.5(15) . . . . ?
C25_2 C24_2 C27_2 O4_2 -0.7(13) . . . . ?
C25_2 C24_2 C27_2 O3_2 178.4(8) . . . . ?
C26_2 C21_2 C22_2 C23_2 4.8(14) . . . . ?
C26_2 C21_2 C18A_2 C17A_2 -141.6(16) . . . . ?
C26_2 C21_2 C18A_2 C19A_2 36(2) . . . . ?
C27_2 C24_2 C25_2 C26_2 -176.7(8) . . . . ?
C15A_2 C16A_2 C17A_2 C18A_2 1(3) . . . . ?
C16A_2 C15A_2 C20A_2 C19A_2 -3(3) . . . . ?
C16A_2 C17A_2 C18A_2 C21_2 175.6(15) . . . . ?
C16A_2 C17A_2 C18A_2 C19A_2 -2(3) . . . . ?
C17A_2 C18A_2 C19A_2 C20A_2 0(3) . . . . ?
C18A_2 C21_2 C22_2 C23_2 -174.3(10) . . . . ?
C18A_2 C21_2 C26_2 C25_2 176.9(11) . . . . ?
C18A_2 C19A_2 C20A_2 C15A_2 2(3) . . . . ?
C20A_2 C15A_2 C16A_2 C17A_2 1(3) . . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 2 0 2.015

_platon_squeeze_details          )
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.003 0.000 0.000 1343 -66 ' '
2 0.084 0.500 0.000 1343 -66 ' '
3 0.541 0.235 0.250 1314 52 ' '
4 0.041 0.735 0.250 1314 52 ' '
5 0.409 0.500 0.500 1343 -66 ' '
6 0.909 1.000 0.500 1343 -66 ' '
7 0.038 0.265 0.750 1311 51 ' '
8 0.538 0.765 0.750 1311 51 ' '

_platon_squeeze_void_probe_radius 1.20

_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_znz2232_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2180898'
loop_
_audit_author_name
_audit_author_address
YJ
;Ningxia University
China
;
_audit_update_record             
;
2022-06-21 deposited with the CCDC.	2023-08-09 downloaded from the CCDC.
;
_audit_creation_date             2022-05-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        tetragonal
_chemical_formula_moiety         'C108 H64 Cd2 K O16'
_chemical_formula_sum            'C108 H64 Cd2 K O16'
_chemical_formula_weight         1881.49
_chemical_absolute_configuration ?
_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 0.0137 0.0067 '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 0.1061 3.6794 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3778 0.8310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+3/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-x+1/2, y+1/2, -z+3/4'
'-y, -x, -z+1/2'

_cell_length_a                   10.0200(5)
_cell_length_b                   10.0200(5)
_cell_length_c                   88.189(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8854.2(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5907
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      46.895
_cell_measurement_theta_min      3.488
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.269
_exptl_absorpt_correction_T_max  0.2959
_exptl_absorpt_correction_T_min  0.1957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3820
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1873
_diffrn_reflns_av_unetI/netI     0.1086
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       101
_diffrn_reflns_limit_l_min       -101
_diffrn_reflns_number            92511
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        50.406
_diffrn_reflns_theta_max         50.406
_diffrn_reflns_theta_min         3.488
_diffrn_ambient_temperature      190.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_measurement_method       ?
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1993706
_diffrn_source_voltage           69.71
_reflns_Friedel_coverage         0.642
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4025
_reflns_number_total             7054
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.644
_refine_diff_density_min         -1.529
_refine_diff_density_rms         0.149
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.04(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         7054
_refine_ls_number_restraints     422
_refine_ls_R_factor_all          0.1847
_refine_ls_R_factor_gt           0.1204
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1478P)²+103.2432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3306
_refine_ls_wR_factor_ref         0.3745
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.96(5)
 0.04(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 C27-C28 = C37-C40
 1.51 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C29(H29),
  C30(H30), C32(H32), C33(H33), C35(H35), C36(H36), C38(H38), C39(H39),
 C42(H42), C43(H43), C45(H45), C46(H46), C49(H49), C48(H48), C51(H51), C52(H52),
  C54(H54)
;
_atom_sites_solution_hydrogens   geom
_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
O1 O -0.9627(18) 0.3011(18) -0.23442(16) 0.076(4) Uani 1 1 d . U . . .
K1 K -0.4265(7) 0.5735(7) 0.000000 0.110(3) Uani 1 2 d S T P . .
O2 O -0.878(2) 0.501(2) -0.23059(17) 0.098(5) Uani 1 1 d . U . . .
O3 O -0.924(2) 0.405(2) -0.0158(2) 0.104(5) Uani 1 1 d . U . . .
O4 O -0.710(2) 0.480(2) -0.01297(19) 0.095(5) Uani 1 1 d . U . . .
O5 O -0.1000(19) -0.217(2) -0.23759(15) 0.089(5) Uani 1 1 d . U . . .
O6 O -0.169(2) -0.424(2) -0.23315(18) 0.104(6) Uani 1 1 d . U . . .
O7 O -0.196(2) -0.374(2) -0.01484(18) 0.095(5) Uani 1 1 d . U . . .
O8 O -0.012(2) -0.295(3) -0.0195(2) 0.117(6) Uani 1 1 d . U . . .
C1 C -0.899(3) 0.382(3) -0.2272(2) 0.079(4) Uani 1 1 d . U . . .
C2 C -0.841(3) 0.341(2) -0.2118(2) 0.067(4) Uani 1 1 d . U . . .
C3 C -0.834(2) 0.210(3) -0.2083(2) 0.065(5) Uani 1 1 d . U . . .
H3 H -0.856226 0.144393 -0.215638 0.078 Uiso 1 1 calc R U . . .
C4 C -0.792(2) 0.170(2) -0.19344(17) 0.064(5) Uani 1 1 d . U . . .
H4 H -0.783125 0.078381 -0.190983 0.077 Uiso 1 1 calc R U . . .
C5 C -0.764(2) 0.268(2) -0.1826(2) 0.058(4) Uani 1 1 d . U . . .
C6 C -0.770(2) 0.402(2) -0.1869(2) 0.060(4) Uani 1 1 d . U . . .
H6 H -0.744587 0.470063 -0.179966 0.072 Uiso 1 1 calc R U . . .
C7 C -0.813(2) 0.436(2) -0.2011(2) 0.064(4) Uani 1 1 d . U . . .
H7 H -0.824346 0.527598 -0.203585 0.077 Uiso 1 1 calc R U . . .
C8 C -0.716(2) 0.224(2) -0.1670(2) 0.061(4) Uani 1 1 d . U . . .
C9 C -0.662(2) 0.311(2) -0.15696(17) 0.056(4) Uani 1 1 d . U . . .
H9 H -0.657344 0.402159 -0.159827 0.068 Uiso 1 1 calc R U . . .
C10 C -0.614(2) 0.276(2) -0.1428(2) 0.053(4) Uani 1 1 d . U . . .
H10 H -0.580597 0.341252 -0.135944 0.064 Uiso 1 1 calc R U . . .
C11 C -0.6174(18) 0.138(2) -0.13891(18) 0.050(4) Uani 1 1 d . U . . .
C12 C -0.6915(19) 0.047(2) -0.1488(2) 0.061(4) Uani 1 1 d . U . . .
H12 H -0.710517 -0.040256 -0.145352 0.073 Uiso 1 1 calc R U . . .
C13 C -0.731(2) 0.082(3) -0.16180(18) 0.067(5) Uani 1 1 d . U . . .
H13 H -0.770086 0.017896 -0.168352 0.081 Uiso 1 1 calc R U . . .
C14 C -0.548(2) 0.091(2) -0.12452(18) 0.054(4) Uani 1 1 d . U . . .
C15 C -0.594(2) 0.155(2) -0.1104(2) 0.061(4) Uani 1 1 d . U . . .
C16 C -0.726(2) 0.147(2) -0.1061(2) 0.061(4) Uani 1 1 d . U . . .
H16 H -0.791245 0.114117 -0.112905 0.073 Uiso 1 1 calc R U . . .
C17 C -0.762(2) 0.188(2) -0.0914(2) 0.060(4) Uani 1 1 d . U . . .
H17 H -0.851417 0.176039 -0.088264 0.072 Uiso 1 1 calc R U . . .
C18 C -0.675(2) 0.244(2) -0.0815(2) 0.060(4) Uani 1 1 d . U . . .
C19 C -0.539(2) 0.260(3) -0.0868(2) 0.064(4) Uani 1 1 d . U . . .
H19 H -0.474438 0.298921 -0.080289 0.077 Uiso 1 1 calc R U . . .
C20 C -0.505(2) 0.221(2) -0.1007(2) 0.066(5) Uani 1 1 d . U . . .
H20 H -0.417059 0.238669 -0.104201 0.079 Uiso 1 1 calc R U . . .
C21 C -0.843(3) 0.307(3) -0.0616(2) 0.070(5) Uani 1 1 d . U . . .
H21 H -0.910867 0.295741 -0.068967 0.083 Uiso 1 1 calc R U . . .
C22 C -0.879(3) 0.346(3) -0.0471(2) 0.079(5) Uani 1 1 d . U . . .
H22 H -0.970238 0.358907 -0.044629 0.094 Uiso 1 1 calc R U . . .
C23 C -0.779(3) 0.366(3) -0.0358(3) 0.080(4) Uani 1 1 d . U . . .
C24 C -0.638(3) 0.348(3) -0.0403(2) 0.074(5) Uani 1 1 d . U . . .
H24 H -0.565720 0.370032 -0.033700 0.089 Uiso 1 1 calc R U . . .
C26 C -0.811(3) 0.418(4) -0.0206(3) 0.094(5) Uani 1 1 d . U . . .
C25 C -0.712(3) 0.283(3) -0.0657(2) 0.066(4) Uani 1 1 d . U . . .
C27 C -0.451(2) -0.008(3) -0.12527(18) 0.059(4) Uani 1 1 d D U . . .
C28 C -0.3917(19) -0.059(2) -0.13997(18) 0.065(4) Uani 1 1 d D U . . .
C29 C -0.326(2) 0.027(3) -0.1504(2) 0.072(5) Uani 1 1 d . U . . .
H29 H -0.307578 0.116294 -0.147557 0.086 Uiso 1 1 calc R U . . .
C30 C -0.291(3) -0.014(3) -0.1637(2) 0.070(5) Uani 1 1 d . U . . .
H30 H -0.249103 0.047897 -0.170262 0.084 Uiso 1 1 calc R U . . .
C31 C -0.311(2) -0.144(3) -0.1692(2) 0.066(4) Uani 1 1 d . U . . .
C32 C -0.360(3) -0.231(3) -0.1586(2) 0.068(5) Uani 1 1 d . U . . .
H32 H -0.366742 -0.322860 -0.160979 0.082 Uiso 1 1 calc R U . . .
C33 C -0.402(3) -0.184(3) -0.1443(2) 0.066(5) Uani 1 1 d . U . . .
H33 H -0.439721 -0.246897 -0.137408 0.079 Uiso 1 1 calc R U . . .
C34 C -0.273(3) -0.186(3) -0.1849(2) 0.070(4) Uani 1 1 d . U . . .
C35 C -0.253(3) -0.085(3) -0.1961(2) 0.077(5) Uani 1 1 d . U . . .
H35 H -0.263561 0.006969 -0.193850 0.093 Uiso 1 1 calc R U . . .
C36 C -0.216(3) -0.129(3) -0.2111(2) 0.078(5) Uani 1 1 d . U . . .
H36 H -0.200367 -0.065548 -0.218861 0.093 Uiso 1 1 calc R U . . .
C37 C -0.202(3) -0.263(3) -0.2142(2) 0.075(4) Uani 1 1 d D U . . .
C38 C -0.221(3) -0.354(3) -0.2032(2) 0.079(5) Uani 1 1 d . U . . .
H38 H -0.206879 -0.445097 -0.205548 0.095 Uiso 1 1 calc R U . . .
C39 C -0.259(3) -0.319(3) -0.1888(3) 0.079(5) Uani 1 1 d . U . . .
H39 H -0.276349 -0.386780 -0.181523 0.094 Uiso 1 1 calc R U . . .
C40 C -0.149(3) -0.299(4) -0.2298(2) 0.086(5) Uani 1 1 d D U . . .
C41 C -0.396(2) -0.072(2) -0.1117(2) 0.058(4) Uani 1 1 d . U . . .
C42 C -0.475(2) -0.1386(19) -0.1013(2) 0.063(4) Uani 1 1 d . U . . .
H42 H -0.565387 -0.157820 -0.103763 0.076 Uiso 1 1 calc R U . . .
C43 C -0.424(2) -0.177(3) -0.0874(2) 0.065(4) Uani 1 1 d . U . . .
H43 H -0.483539 -0.219546 -0.080480 0.078 Uiso 1 1 calc R U . . .
C44 C -0.292(2) -0.159(2) -0.0829(2) 0.062(4) Uani 1 1 d . U . . .
C45 C -0.216(3) -0.098(2) -0.0936(2) 0.061(4) Uani 1 1 d . U . . .
H45 H -0.124328 -0.084149 -0.091161 0.073 Uiso 1 1 calc R U . . .
C46 C -0.258(2) -0.053(2) -0.1078(2) 0.058(4) Uani 1 1 d . U . . .
H46 H -0.198129 -0.011553 -0.114596 0.070 Uiso 1 1 calc R U . . .
C47 C -0.248(2) -0.192(3) -0.0681(2) 0.068(4) Uani 1 1 d . U . . .
C49 C -0.291(3) -0.242(3) -0.0422(3) 0.083(5) Uani 1 1 d . U . . .
H49 H -0.357133 -0.257608 -0.034692 0.099 Uiso 1 1 calc R U . . .
C48 C -0.332(3) -0.209(3) -0.0553(2) 0.075(5) Uani 1 1 d . U . . .
H48 H -0.425015 -0.195089 -0.056580 0.090 Uiso 1 1 calc R U . . .
C50 C -0.164(3) -0.257(3) -0.0382(3) 0.085(5) Uani 1 1 d . U . . .
C51 C -0.071(3) -0.237(3) -0.0500(3) 0.081(5) Uani 1 1 d . U . . .
H51 H 0.021933 -0.243520 -0.048157 0.097 Uiso 1 1 calc R U . . .
C52 C -0.118(3) -0.208(3) -0.0640(3) 0.074(5) Uani 1 1 d . U . . .
H52 H -0.053135 -0.198012 -0.071811 0.089 Uiso 1 1 calc R U . . .
C53 C -0.116(4) -0.303(4) -0.0235(3) 0.096(5) Uani 1 1 d . U . . .
C54 C -0.618(3) 0.298(3) -0.0542(2) 0.072(5) Uani 1 1 d . U . . .
H54 H -0.530100 0.268638 -0.056527 0.087 Uiso 1 1 calc R U . . .
Cd1_2 Cd -0.0438(2) -0.52321(19) -0.24986(2) 0.0861(8) Uani 1 1 d . . . . .


_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
O1 K1 2.884(18) 2_454 ?
O1 C1 1.22(3) . ?
O1 Cd1_2 2.370(16) 1_465 ?
K1 O4 3.21(2) . ?
K1 O4 3.21(2) 6_465 ?
K1 O5 3.12(2) 7_454 ?
K1 O5 3.12(2) 4_455 ?
K1 O7 2.70(2) 6_565 ?
K1 O7 2.70(2) 1_565 ?
K1 Cd1_2 4.052(7) 7_464 ?
K1 Cd1_2 4.052(7) 4 ?
O2 C1 1.24(3) . ?
O2 Cd1_2 2.388(17) 1_465 ?
O3 C26 1.21(3) . ?
O3 Cd1_2 2.22(2) 4_455 ?
O4 C26 1.36(4) . ?
O5 C40 1.18(3) . ?
O6 C40 1.30(4) . ?
O6 Cd1_2 2.175(17) . ?
O7 C53 1.32(4) . ?
O7 Cd1_2 2.332(19) 4_545 ?
O8 C53 1.11(3) . ?
O8 Cd1_2 2.37(2) 4_545 ?
C1 C2 1.54(3) . ?
C1 Cd1_2 2.65(2) 1_465 ?
C2 C3 1.35(3) . ?
C2 C7 1.37(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.43(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.40(3) . ?
C5 C6 1.40(3) . ?
C5 C8 1.52(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.36(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.35(3) . ?
C8 C13 1.50(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.39(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.42(3) . ?
C11 C12 1.47(3) . ?
C11 C14 1.53(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.26(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.48(3) . ?
C14 C27 1.38(3) . ?
C15 C16 1.38(3) . ?
C15 C20 1.40(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.41(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.35(3) . ?
C18 C19 1.45(3) . ?
C18 C25 1.49(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.34(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.39(3) . ?
C21 C25 1.38(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.42(4) . ?
C23 C24 1.49(4) . ?
C23 C26 1.47(3) . ?
C24 H24 0.9500 . ?
C24 C54 1.35(3) . ?
C25 C54 1.39(3) . ?
C27 C28 1.517(12) . ?
C27 C41 1.46(3) . ?
C28 C29 1.42(3) . ?
C28 C33 1.31(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.29(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.40(3) . ?
C31 C32 1.37(3) . ?
C31 C34 1.50(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.41(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.43(3) . ?
C34 C39 1.39(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.44(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.37(3) . ?
C37 C38 1.34(3) . ?
C37 C40 1.520(12) . ?
C38 H38 0.9500 . ?
C38 C39 1.37(3) . ?
C39 H39 0.9500 . ?
C41 C42 1.38(3) . ?
C41 C46 1.44(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.38(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.39(3) . ?
C44 C45 1.36(3) . ?
C44 C47 1.42(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.39(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.42(3) . ?
C47 C52 1.36(3) . ?
C49 H49 0.9500 . ?
C49 C48 1.26(3) . ?
C49 C50 1.34(4) . ?
C48 H48 0.9500 . ?
C50 C51 1.41(3) . ?
C50 C53 1.45(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.35(3) . ?
C52 H52 0.9500 . ?
C53 Cd1_2 2.75(3) 4_545 ?
C54 H54 0.9500 . ?

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
C1 O1 K1 169.0(19) . 2_454 ?
C1 O1 Cd1_2 89.1(15) . 1_465 ?
Cd1_2 O1 K1 100.5(5) 1_465 2_454 ?
O1 K1 O1 146.7(8) 4_445 7_354 ?
O1 K1 O4 139.3(6) 7_354 6_465 ?
O1 K1 O4 73.7(5) 4_445 6_465 ?
O1 K1 O4 73.7(5) 7_354 . ?
O1 K1 O4 139.3(6) 4_445 . ?
O1 K1 O5 75.0(5) 7_354 4_455 ?
O1 K1 O5 127.1(4) 7_354 7_454 ?
O1 K1 O5 127.1(4) 4_445 4_455 ?
O1 K1 O5 75.0(5) 4_445 7_454 ?
O1 K1 Cd1_2 116.3(5) 7_354 4 ?
O1 K1 Cd1_2 35.1(3) 7_354 7_464 ?
O1 K1 Cd1_2 116.3(5) 4_445 7_464 ?
O1 K1 Cd1_2 35.1(3) 4_445 4 ?
O4 K1 O4 66.9(8) 6_465 . ?
O4 K1 Cd1_2 149.8(3) . 4 ?
O4 K1 Cd1_2 103.0(4) . 7_464 ?
O4 K1 Cd1_2 149.8(3) 6_465 7_464 ?
O4 K1 Cd1_2 103.0(4) 6_465 4 ?
O5 K1 O4 71.2(6) 4_455 6_465 ?
O5 K1 O4 47.4(4) 7_454 6_465 ?
O5 K1 O4 47.4(4) 4_455 . ?
O5 K1 O4 71.2(6) 7_454 . ?
O5 K1 O5 106.4(7) 7_454 4_455 ?
O5 K1 Cd1_2 159.2(3) 7_454 7_464 ?
O5 K1 Cd1_2 81.3(4) 4_455 7_464 ?
O5 K1 Cd1_2 81.3(4) 7_454 4 ?
O5 K1 Cd1_2 159.2(3) 4_455 4 ?
O7 K1 O1 86.7(6) 1_565 7_354 ?
O7 K1 O1 68.4(5) 1_565 4_445 ?
O7 K1 O1 86.7(6) 6_565 4_445 ?
O7 K1 O1 68.4(5) 6_565 7_354 ?
O7 K1 O4 129.9(5) 1_565 . ?
O7 K1 O4 126.6(6) 6_565 . ?
O7 K1 O4 129.9(5) 6_565 6_465 ?
O7 K1 O4 126.6(6) 1_565 6_465 ?
O7 K1 O5 161.6(6) 1_565 4_455 ?
O7 K1 O5 86.6(5) 6_565 4_455 ?
O7 K1 O5 161.6(6) 6_565 7_454 ?
O7 K1 O5 86.6(5) 1_565 7_454 ?
O7 K1 O7 84.3(9) 1_565 6_565 ?
O7 K1 Cd1_2 33.4(4) 1_565 4 ?
O7 K1 Cd1_2 82.3(5) 1_565 7_464 ?
O7 K1 Cd1_2 33.4(4) 6_565 7_464 ?
O7 K1 Cd1_2 82.3(5) 6_565 4 ?
Cd1_2 K1 Cd1_2 98.4(2) 4 7_464 ?
C1 O2 Cd1_2 87.6(15) . 1_465 ?
C26 O3 Cd1_2 125(2) . 4_455 ?
C26 O4 K1 165.1(17) . . ?
C40 O5 K1 153.0(18) . 2_554 ?
C40 O6 Cd1_2 120.3(17) . . ?
C53 O7 K1 155(2) . 1_545 ?
C53 O7 Cd1_2 93.7(18) . 4_545 ?
Cd1_2 O7 K1 106.9(6) 4_545 1_545 ?
C53 O8 Cd1_2 98(2) . 4_545 ?
O1 C1 O2 127(2) . . ?
O1 C1 C2 119(2) . . ?
O1 C1 Cd1_2 63.6(12) . 1_465 ?
O2 C1 C2 114(2) . . ?
O2 C1 Cd1_2 64.4(12) . 1_465 ?
C2 C1 Cd1_2 167(2) . 1_465 ?
C3 C2 C1 119(2) . . ?
C3 C2 C7 120.5(19) . . ?
C7 C2 C1 120(2) . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 120(2) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119(2) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 118.6(17) . . ?
C4 C5 C8 118.6(19) . . ?
C6 C5 C8 122.5(18) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120(2) . . ?
C7 C6 H6 120.0 . . ?
C2 C7 H7 119.2 . . ?
C6 C7 C2 122(2) . . ?
C6 C7 H7 119.2 . . ?
C9 C8 C5 122(2) . . ?
C9 C8 C13 116.4(18) . . ?
C13 C8 C5 121.4(18) . . ?
C8 C9 H9 117.6 . . ?
C8 C9 C10 125(2) . . ?
C10 C9 H9 117.6 . . ?
C9 C10 H10 121.5 . . ?
C9 C10 C11 117(2) . . ?
C11 C10 H10 121.5 . . ?
C10 C11 C12 118.2(16) . . ?
C10 C11 C14 119.6(18) . . ?
C12 C11 C14 122.2(18) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 C11 122(2) . . ?
C13 C12 H12 119.0 . . ?
C8 C13 H13 119.7 . . ?
C12 C13 C8 121(2) . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C11 114.9(18) . . ?
C27 C14 C11 120.3(16) . . ?
C27 C14 C15 124.8(16) . . ?
C16 C15 C14 120(2) . . ?
C16 C15 C20 118.0(19) . . ?
C20 C15 C14 122(2) . . ?
C15 C16 H16 120.6 . . ?
C15 C16 C17 119(2) . . ?
C17 C16 H16 120.6 . . ?
C16 C17 H17 118.2 . . ?
C18 C17 C16 124(2) . . ?
C18 C17 H17 118.2 . . ?
C17 C18 C19 116.2(18) . . ?
C17 C18 C25 124(2) . . ?
C19 C18 C25 120(2) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120(2) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 H20 118.8 . . ?
C19 C20 C15 122(2) . . ?
C19 C20 H20 118.8 . . ?
C22 C21 H21 118.6 . . ?
C25 C21 H21 118.6 . . ?
C25 C21 C22 123(2) . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120(2) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C24 118(2) . . ?
C22 C23 C26 122(2) . . ?
C26 C23 C24 119(2) . . ?
C23 C24 H24 122.4 . . ?
C54 C24 C23 115(2) . . ?
C54 C24 H24 122.4 . . ?
O3 C26 O4 125(3) . . ?
O3 C26 C23 119(3) . . ?
O4 C26 C23 117(3) . . ?
C21 C25 C18 122(2) . . ?
C21 C25 C54 116(2) . . ?
C54 C25 C18 122(2) . . ?
C14 C27 C28 123.9(17) . . ?
C14 C27 C41 122.5(15) . . ?
C41 C27 C28 113.6(17) . . ?
C29 C28 C27 122(2) . . ?
C33 C28 C27 123(2) . . ?
C33 C28 C29 115.3(18) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121(2) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 117.5 . . ?
C29 C30 C31 125(2) . . ?
C31 C30 H30 117.5 . . ?
C30 C31 C34 123(2) . . ?
C32 C31 C30 114(2) . . ?
C32 C31 C34 123(2) . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 121(2) . . ?
C33 C32 H32 119.7 . . ?
C28 C33 C32 123(2) . . ?
C28 C33 H33 118.3 . . ?
C32 C33 H33 118.3 . . ?
C35 C34 C31 119(2) . . ?
C39 C34 C31 122(2) . . ?
C39 C34 C35 120(2) . . ?
C34 C35 H35 121.5 . . ?
C34 C35 C36 117(3) . . ?
C36 C35 H35 121.5 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 121(2) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 C40 117(2) . . ?
C38 C37 C36 120.2(19) . . ?
C38 C37 C40 123(3) . . ?
C37 C38 H38 118.7 . . ?
C37 C38 C39 123(3) . . ?
C39 C38 H38 118.7 . . ?
C34 C39 H39 120.0 . . ?
C38 C39 C34 120(3) . . ?
C38 C39 H39 120.0 . . ?
O5 C40 O6 127.3(18) . . ?
O5 C40 C37 120(3) . . ?
O6 C40 C37 112(3) . . ?
C42 C41 C27 123(2) . . ?
C42 C41 C46 116.9(19) . . ?
C46 C41 C27 120(2) . . ?
C41 C42 H42 119.5 . . ?
C41 C42 C43 121(2) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 H43 117.9 . . ?
C42 C43 C44 124(2) . . ?
C44 C43 H43 117.9 . . ?
C43 C44 C47 122(2) . . ?
C45 C44 C43 114(2) . . ?
C45 C44 C47 124(2) . . ?
C44 C45 H45 116.9 . . ?
C44 C45 C46 126(2) . . ?
C46 C45 H45 116.9 . . ?
C41 C46 H46 121.0 . . ?
C45 C46 C41 118(2) . . ?
C45 C46 H46 121.0 . . ?
C48 C47 C44 125(2) . . ?
C52 C47 C44 125(2) . . ?
C52 C47 C48 110(2) . . ?
C48 C49 H49 117.2 . . ?
C48 C49 C50 126(3) . . ?
C50 C49 H49 117.2 . . ?
C47 C48 H48 117.9 . . ?
C49 C48 C47 124(3) . . ?
C49 C48 H48 117.9 . . ?
C49 C50 C51 114(2) . . ?
C49 C50 C53 126(3) . . ?
C51 C50 C53 119(3) . . ?
C50 C51 H51 120.6 . . ?
C52 C51 C50 119(3) . . ?
C52 C51 H51 120.6 . . ?
C47 C52 H52 116.7 . . ?
C51 C52 C47 127(2) . . ?
C51 C52 H52 116.7 . . ?
O7 C53 C50 119(3) . . ?
O7 C53 Cd1_2 57.8(14) . 4_545 ?
O8 C53 O7 116(3) . . ?
O8 C53 C50 125(3) . . ?
O8 C53 Cd1_2 58.6(19) . 4_545 ?
C50 C53 Cd1_2 164(3) . 4_545 ?
C24 C54 C25 127(2) . . ?
C24 C54 H54 116.3 . . ?
C25 C54 H54 116.3 . . ?
O1 Cd1_2 K1 44.4(4) 1_645 2_544 ?
O1 Cd1_2 O2 55.1(6) 1_645 1_645 ?
O1 Cd1_2 O8 133.6(7) 1_645 2_444 ?
O1 Cd1_2 C1 27.4(7) 1_645 1_645 ?
O1 Cd1_2 C53 112.1(8) 1_645 2_444 ?
O2 Cd1_2 K1 98.9(5) 1_645 2_544 ?
O2 Cd1_2 C1 28.0(7) 1_645 1_645 ?
O2 Cd1_2 C53 164.0(9) 1_645 2_444 ?
O3 Cd1_2 O1 118.8(7) 2_554 1_645 ?
O3 Cd1_2 K1 119.4(6) 2_554 2_544 ?
O3 Cd1_2 O2 88.2(7) 2_554 1_645 ?
O3 Cd1_2 O7 101.3(7) 2_554 2_444 ?
O3 Cd1_2 O8 86.6(9) 2_554 2_444 ?
O3 Cd1_2 C1 107.1(9) 2_554 1_645 ?
O3 Cd1_2 C53 91.1(9) 2_554 2_444 ?
O6 Cd1_2 O1 98.5(7) . 1_645 ?
O6 Cd1_2 K1 114.6(7) . 2_544 ?
O6 Cd1_2 O2 82.7(8) . 1_645 ?
O6 Cd1_2 O3 126.0(9) . 2_554 ?
O6 Cd1_2 O7 121.3(8) . 2_444 ?
O6 Cd1_2 O8 94.7(8) . 2_444 ?
O6 Cd1_2 C1 88.2(8) . 1_645 ?
O6 Cd1_2 C53 110.3(10) . 2_444 ?
O7 Cd1_2 O1 83.9(7) 2_444 1_645 ?
O7 Cd1_2 K1 39.7(5) 2_444 2_544 ?
O7 Cd1_2 O2 136.5(7) 2_444 1_645 ?
O7 Cd1_2 O8 51.8(8) 2_444 2_444 ?
O7 Cd1_2 C1 110.9(8) 2_444 1_645 ?
O7 Cd1_2 C53 28.5(9) 2_444 2_444 ?
O8 Cd1_2 K1 89.8(6) 2_444 2_544 ?
O8 Cd1_2 O2 171.2(8) 2_444 1_645 ?
O8 Cd1_2 C1 160.7(9) 2_444 1_645 ?
O8 Cd1_2 C53 23.5(8) 2_444 2_444 ?
C1 Cd1_2 K1 71.7(7) 1_645 2_544 ?
C1 Cd1_2 C53 139.3(10) 1_645 2_444 ?
C53 Cd1_2 K1 67.6(7) 2_444 2_544 ?

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
O1 C1 C2 C3 16(4) . . . . ?
O1 C1 C2 C7 -156(3) . . . . ?
K1 O1 C1 O2 138(7) 2_454 . . . ?
K1 O1 C1 C2 -45(10) 2_454 . . . ?
K1 O1 C1 Cd1_2 150(9) 2_454 . . 1_465 ?
K1 O4 C26 O3 151(5) . . . . ?
K1 O4 C26 C23 -30(9) . . . . ?
K1 O5 C40 O6 144(3) 2_554 . . . ?
K1 O5 C40 C37 -34(6) 2_554 . . . ?
K1 O7 C53 O8 137(4) 1_545 . . . ?
K1 O7 C53 C50 -51(6) 1_545 . . . ?
K1 O7 C53 Cd1_2 147(5) 1_545 . . 4_545 ?
O2 C1 C2 C3 -167(3) . . . . ?
O2 C1 C2 C7 21(4) . . . . ?
C1 C2 C3 C4 -174(2) . . . . ?
C1 C2 C7 C6 175(2) . . . . ?
C2 C3 C4 C5 3(4) . . . . ?
C3 C2 C7 C6 4(4) . . . . ?
C3 C4 C5 C6 -4(3) . . . . ?
C3 C4 C5 C8 -178(2) . . . . ?
C4 C5 C6 C7 5(3) . . . . ?
C4 C5 C8 C9 167(2) . . . . ?
C4 C5 C8 C13 -15(3) . . . . ?
C5 C6 C7 C2 -5(4) . . . . ?
C5 C8 C9 C10 -178(2) . . . . ?
C5 C8 C13 C12 -180(2) . . . . ?
C6 C5 C8 C9 -8(3) . . . . ?
C6 C5 C8 C13 170(2) . . . . ?
C7 C2 C3 C4 -3(4) . . . . ?
C8 C5 C6 C7 180(2) . . . . ?
C8 C9 C10 C11 3(3) . . . . ?
C9 C8 C13 C12 -1(3) . . . . ?
C9 C10 C11 C12 -11(3) . . . . ?
C9 C10 C11 C14 171.1(18) . . . . ?
C10 C11 C12 C13 13(3) . . . . ?
C10 C11 C14 C15 58(3) . . . . ?
C10 C11 C14 C27 -124(2) . . . . ?
C11 C12 C13 C8 -7(3) . . . . ?
C11 C14 C15 C16 59(3) . . . . ?
C11 C14 C15 C20 -124(2) . . . . ?
C11 C14 C27 C28 10(4) . . . . ?
C11 C14 C27 C41 -170(2) . . . . ?
C12 C11 C14 C15 -121(2) . . . . ?
C12 C11 C14 C27 58(3) . . . . ?
C13 C8 C9 C10 4(3) . . . . ?
C14 C11 C12 C13 -169(2) . . . . ?
C14 C15 C16 C17 169(2) . . . . ?
C14 C15 C20 C19 -168(2) . . . . ?
C14 C27 C28 C29 58(3) . . . . ?
C14 C27 C28 C33 -119(3) . . . . ?
C14 C27 C41 C42 58(3) . . . . ?
C14 C27 C41 C46 -114(2) . . . . ?
C15 C14 C27 C28 -171(2) . . . . ?
C15 C14 C27 C41 8(4) . . . . ?
C15 C16 C17 C18 5(3) . . . . ?
C16 C15 C20 C19 9(3) . . . . ?
C16 C17 C18 C19 0(3) . . . . ?
C16 C17 C18 C25 -178(2) . . . . ?
C17 C18 C19 C20 0(3) . . . . ?
C17 C18 C25 C21 -22(4) . . . . ?
C17 C18 C25 C54 158(2) . . . . ?
C18 C19 C20 C15 -5(4) . . . . ?
C18 C25 C54 C24 171(3) . . . . ?
C19 C18 C25 C21 161(2) . . . . ?
C19 C18 C25 C54 -19(4) . . . . ?
C20 C15 C16 C17 -9(3) . . . . ?
C21 C22 C23 C24 1(4) . . . . ?
C21 C22 C23 C26 175(3) . . . . ?
C21 C25 C54 C24 -9(4) . . . . ?
C22 C21 C25 C18 -179(2) . . . . ?
C22 C21 C25 C54 2(4) . . . . ?
C22 C23 C24 C54 -8(4) . . . . ?
C22 C23 C26 O3 22(5) . . . . ?
C22 C23 C26 O4 -156(3) . . . . ?
C23 C24 C54 C25 12(4) . . . . ?
C24 C23 C26 O3 -164(3) . . . . ?
C24 C23 C26 O4 18(4) . . . . ?
C26 C23 C24 C54 178(3) . . . . ?
C25 C18 C19 C20 178(2) . . . . ?
C25 C21 C22 C23 2(4) . . . . ?
C27 C14 C15 C16 -120(3) . . . . ?
C27 C14 C15 C20 58(3) . . . . ?
C27 C28 C29 C30 -171(2) . . . . ?
C27 C28 C33 C32 173(2) . . . . ?
C27 C41 C42 C43 -168(2) . . . . ?
C27 C41 C46 C45 170(2) . . . . ?
C28 C27 C41 C42 -122(2) . . . . ?
C28 C27 C41 C46 66(3) . . . . ?
C28 C29 C30 C31 -1(4) . . . . ?
C29 C28 C33 C32 -4(3) . . . . ?
C29 C30 C31 C32 -6(4) . . . . ?
C29 C30 C31 C34 178(2) . . . . ?
C30 C31 C32 C33 8(4) . . . . ?
C30 C31 C34 C35 -19(4) . . . . ?
C30 C31 C34 C39 162(3) . . . . ?
C31 C32 C33 C28 -3(4) . . . . ?
C31 C34 C35 C36 180(2) . . . . ?
C31 C34 C39 C38 -178(2) . . . . ?
C32 C31 C34 C35 165(3) . . . . ?
C32 C31 C34 C39 -14(4) . . . . ?
C33 C28 C29 C30 6(3) . . . . ?
C34 C31 C32 C33 -176(2) . . . . ?
C34 C35 C36 C37 1(4) . . . . ?
C35 C34 C39 C38 3(4) . . . . ?
C35 C36 C37 C38 -1(4) . . . . ?
C35 C36 C37 C40 -174(3) . . . . ?
C36 C37 C38 C39 3(4) . . . . ?
C36 C37 C40 O5 13(4) . . . . ?
C36 C37 C40 O6 -165(3) . . . . ?
C37 C38 C39 C34 -4(4) . . . . ?
C38 C37 C40 O5 -159(3) . . . . ?
C38 C37 C40 O6 23(4) . . . . ?
C39 C34 C35 C36 -1(4) . . . . ?
C40 C37 C38 C39 175(3) . . . . ?
C41 C27 C28 C29 -122(2) . . . . ?
C41 C27 C28 C33 61(3) . . . . ?
C41 C42 C43 C44 -2(4) . . . . ?
C42 C41 C46 C45 -3(3) . . . . ?
C42 C43 C44 C45 0(4) . . . . ?
C42 C43 C44 C47 176(2) . . . . ?
C43 C44 C45 C46 1(4) . . . . ?
C43 C44 C47 C48 -19(4) . . . . ?
C43 C44 C47 C52 163(3) . . . . ?
C44 C45 C46 C41 0(4) . . . . ?
C44 C47 C48 C49 178(3) . . . . ?
C44 C47 C52 C51 178(3) . . . . ?
C45 C44 C47 C48 156(3) . . . . ?
C45 C44 C47 C52 -22(4) . . . . ?
C46 C41 C42 C43 4(3) . . . . ?
C47 C44 C45 C46 -174(2) . . . . ?
C49 C50 C51 C52 -1(5) . . . . ?
C49 C50 C53 O7 22(5) . . . . ?
C49 C50 C53 O8 -167(4) . . . . ?
C49 C50 C53 Cd1_2 96(9) . . . 4_545 ?
C48 C47 C52 C51 0(4) . . . . ?
C48 C49 C50 C51 -2(5) . . . . ?
C48 C49 C50 C53 -176(3) . . . . ?
C50 C49 C48 C47 5(5) . . . . ?
C50 C51 C52 C47 2(5) . . . . ?
C51 C50 C53 O7 -152(3) . . . . ?
C51 C50 C53 O8 20(6) . . . . ?
C51 C50 C53 Cd1_2 -77(10) . . . 4_545 ?
C52 C47 C48 C49 -4(4) . . . . ?
C53 C50 C51 C52 173(3) . . . . ?
Cd1_2 O1 C1 O2 -11(3) 1_465 . . . ?
Cd1_2 O1 C1 C2 165(2) 1_465 . . . ?
Cd1_2 O2 C1 O1 11(3) 1_465 . . . ?
Cd1_2 O2 C1 C2 -165(2) 1_465 . . . ?
Cd1_2 O3 C26 O4 29(5) 4_455 . . . ?
Cd1_2 O3 C26 C23 -150(2) 4_455 . . . ?
Cd1_2 O6 C40 O5 26(4) . . . . ?
Cd1_2 O6 C40 C37 -156.5(17) . . . . ?
Cd1_2 O7 C53 O8 -10(4) 4_545 . . . ?
Cd1_2 O7 C53 C50 162(3) 4_545 . . . ?
Cd1_2 O8 C53 O7 10(4) 4_545 . . . ?
Cd1_2 O8 C53 C50 -162(3) 4_545 . . . ?
Cd1_2 C1 C2 C3 112(8) 1_465 . . . ?
Cd1_2 C1 C2 C7 -59(10) 1_465 . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 1 1 5.449
0 0 4 1.743

_platon_squeeze_details          
;
TITL ZNZ2232_0m_a     P 43 21 2    R = 0.14
CELL   10.0200   10.0200   88.1890     90.00     90.00     90.00
SPGR P43212
# Solvent Accessible Volume =      1094
# Electrons Found in S.A.V. =       285
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.425 0.460 0.754 !       3.05 eA-3
Q102 0.401 0.416 0.255 !       2.97 eA-3
C103 0.063 0.016 0.020 !       2.96 eA-3
Q104 0.440 0.353 0.751 !       2.95 eA-3
C105 0.019 0.030 0.499 !       2.46 eA-3
C106 0.866 0.938 0.493 !       2.03 eA-3
Q107 0.426 0.438-0.002 !       1.90 eA-3
Q108 0.545 0.032 0.250 !       1.80 eA-3
Q109 0.909 0.897 0.016 !       1.63 eA-3
Q110 0.963 0.979 0.015 !       1.62 eA-3
Q111 0.880 0.874 0.988 !       1.59 eA-3
Q112 0.558 0.431 0.740 !       1.54 eA-3
Q113 0.584 0.498 0.280 !       1.49 eA-3
Q114 0.465 0.256 0.246 !       1.47 eA-3
Q115 0.948 0.028 0.018 !       1.45 eA-3
Q116 0.313 0.469 0.500 !       1.38 eA-3
Q117 0.997 0.544 0.012 !       1.35 eA-3
Q118 0.504 0.334 0.221 !       1.27 eA-3
Q119 0.573 0.218 0.247 !       1.26 eA-3
Q120 0.535 1.015 0.011 !       1.25 eA-3
Q121 0.973 0.870 0.750 !       1.20 eA-3
Q122 0.599 0.506 0.780 !       1.19 eA-3
Q123 0.586 0.351 0.228 !       1.19 eA-3
Q124 0.328 0.559 0.781 !       1.16 eA-3
Q125 0.520 0.337 0.724 !       1.15 eA-3
Q126 0.723 0.466 0.238 !       1.15 eA-3
Q127 0.984 0.721 0.479 !       1.05 eA-3
Q128 0.965 1.005 0.133 !       1.04 eA-3
Q129 0.739 0.969 0.525 !       1.01 eA-3
Q130 0.446 0.697 0.875 !       0.99 eA-3
Q131 0.149 0.848 0.751 !       0.99 eA-3
Q132 0.559 0.117 0.249 !       0.95 eA-3
Q133 0.546 0.497 0.601 !       0.94 eA-3
Q134 0.649 0.231 0.238 !       0.90 eA-3
Q135 0.083 0.572 0.273 !       0.87 eA-3
Q136 0.511 0.481 0.914 !       0.86 eA-3
Q137 0.601 0.434 0.305 !       0.86 eA-3
Q138 0.113 0.538 0.268 !       0.85 eA-3
Q139 0.617 0.964 0.983 !       0.85 eA-3
Q140 0.045 0.907 0.645 !       0.84 eA-3
Q141 0.564 0.808 0.004 !       0.81 eA-3
Q142 0.138 0.997 0.071 !       0.81 eA-3
Q143 0.626 0.184 0.752 !       0.79 eA-3
Q144 0.841 0.269 0.499 !       0.78 eA-3
Q145 0.469 0.124 0.250 !       0.77 eA-3
Q146 0.095 0.972 0.635 !       0.76 eA-3
Q147 0.849 0.963 0.655 !       0.76 eA-3
Q148 0.975 1.010 0.457 !       0.76 eA-3
Q149 0.411 0.425 0.900 !       0.75 eA-3
Q150 0.909 0.252 0.566 !       0.75 eA-3
Q151 0.792 0.849 0.534 !       0.74 eA-3
Q152 0.130 0.714 0.509 !       0.74 eA-3
Q153 0.093 0.032 0.953 !       0.74 eA-3
Q154 0.031 0.475 0.273 !       0.74 eA-3
Q155 0.128 0.879 0.139 !       0.73 eA-3
Q156 0.370 0.223 0.247 !       0.73 eA-3
Q157 0.086 0.083 0.367 !       0.73 eA-3
Q158 0.092 0.368 0.238 !       0.73 eA-3
Q159 0.288 0.712 0.512 !       0.72 eA-3
Q160 0.345 0.354 0.659 !       0.72 eA-3
Q161 0.855 0.942 0.453 !       0.71 eA-3
Q162 0.784 0.868 0.527 !       0.71 eA-3
Q163 0.889 0.761 0.012 !       0.71 eA-3
Q164 0.503 0.474 0.301 !       0.71 eA-3
Q165 0.379 0.341 0.225 !       0.70 eA-3
Q166 0.084 1.005 0.452 !       0.70 eA-3
C167 0.096 1.002 0.135 !       0.70 eA-3
Q168 0.866 0.123 0.860 !       0.70 eA-3
Q169 0.880 0.062 0.964 !       0.70 eA-3
Q170 0.674 0.811 0.036 !       0.70 eA-3
Q171 0.549 0.226 0.742 !       0.69 eA-3
Q172 0.892 0.619 0.027 !       0.69 eA-3
Q173 0.433 0.846 0.764 !       0.69 eA-3
Q174 0.346 0.396 0.599 !       0.69 eA-3
Q175 0.852 1.002 0.131 !       0.68 eA-3
Q176 0.565 0.481 0.095 !       0.67 eA-3
Q177 0.354 0.529 0.686 !       0.66 eA-3
Q178 0.323 0.352 0.726 !       0.66 eA-3
Q179 0.970 0.577 0.776 !       0.66 eA-3
Q180 0.116 0.593 0.777 !       0.66 eA-3
Q181 0.245 0.694 0.819 !       0.65 eA-3
Q182 0.438 0.438 0.500 !       0.65 eA-3
C183 0.023 0.941 0.140 !       0.64 eA-3
Q184 0.659 0.348 0.177 !       0.64 eA-3
Q185 0.621 0.849 0.107 !       0.64 eA-3
Q186 0.562 0.807 0.696 !       0.64 eA-3
Q187 0.743 0.344 0.470 !       0.64 eA-3
Q188 0.645 0.778 0.033 !       0.63 eA-3
Q189 1.001 1.006 0.066 !       0.63 eA-3
Q190 0.261 0.743 0.010 !       0.63 eA-3
Q191 0.075 0.650 0.211 !       0.62 eA-3
Q192 0.294 0.810 0.345 !       0.62 eA-3
Q193 0.593 0.855 0.496 !       0.62 eA-3
Q194 0.788 0.438 0.742 !       0.62 eA-3
Q195 0.096 0.228 0.088 !       0.61 eA-3
Q196 0.509 0.191 0.983 !       0.61 eA-3
Q197 0.286 0.687 0.791 !       0.61 eA-3
Q198 0.841 0.970 0.632 !       0.61 eA-3
Q199 0.097 0.725 0.749 !       0.61 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.042 0.042 0.000 149 67 ' '
2 0.047 -0.007 0.134 45 2 ' '
3 0.007 0.953 0.366 44 1 ' '
4 -0.016 0.949 0.426 11 0 ' '
5 -0.042 0.958 0.501 148 69 ' '
6 -0.047 0.007 0.634 44 2 ' '
7 -0.007 0.047 0.866 44 1 ' '
8 0.014 0.051 0.924 9 0 ' '
9 0.042 0.979 0.177 9 -1 ' '
10 0.021 0.958 0.323 9 -1 ' '
11 0.051 0.014 0.076 9 0 ' '
12 0.458 0.542 0.750 149 68 ' '
13 0.453 0.493 0.616 44 2 ' '
14 0.542 0.458 0.250 149 68 ' '
15 0.493 0.453 0.384 45 2 ' '
16 0.507 0.547 0.884 45 1 ' '
17 0.458 0.479 0.573 9 -1 ' '
18 0.449 0.514 0.674 9 0 ' '
19 0.547 0.507 0.116 44 1 ' '
20 0.479 0.458 0.427 9 -1 ' '
21 0.486 0.551 0.826 8 0 ' '
22 0.514 0.449 0.326 9 0 ' '
23 0.541 0.521 0.073 9 -1 ' '
24 0.521 0.542 0.927 9 -1 ' '
25 0.551 0.486 0.174 8 0 ' '
26 0.949 0.986 0.576 9 0 ' '
27 0.958 0.021 0.677 9 -1 ' '
28 0.979 0.042 0.823 9 -1 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_original_sample_id CC5
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.96(5)
2 0.04(5)


# start Validation Reply Form
_vrf_RINTA01_znz2232_0m_a_sq     
;
PROBLEM:The value of Rint is greater than 0.18
            Rint given   0.187
RESPONSE:This was the only crystal (out of >20 attempts) 
that we could find in the batch. It also underwent 
severe degradation once exposed to the x ray beam, 
which allowed us to collect only a small (180) number 
of diffraction images. The quality of the crystal 
was very poor. We ascribe the B platon 
alerts to these unfavorable starting conditions.
;


_vrf_THETM01_znz2232_0m_a_sq     
;
PROBLEM:The value of sine(theta_max)/wavelength is less than 0.575
            Calculated sin(theta_max)/wavelength = 0.5745
RESPONSE:Due to the very low difraction properties of the 
crystal, the crystal-detector distance had to be increased 
to 120mm.
;


_vrf_PLAT020_znz2232_0m_a_sq     
; 
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.187 Report
RESPONSE: This was the only crystal (out of >20 attempts) that we could 
find in the batch. It also underwent severe degradation once exposed 
to the x ray beam, which allowed us to collect only a small (180) 
number of diffraction images. The quality of the crystal was very 
poor. We ascribe the B platon alerts to these unfavorable starting 
conditions.
;


_vrf_PLAT084_znz2232_0m_a_sq     
; 
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.37 Report
RESPONSE: This was the only crystal (out of >20 attempts) that we could 
find in the batch. It also underwent severe degradation once exposed 
to the x ray beam, which allowed us to collect only a small (180) number 
of diffraction images. The quality of the crystal was very poor. We 
ascribe the B platon alerts to these unfavorable starting conditions.
;


_vrf_PLAT342_znz2232_0m_a_sq     
;  
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03213 Ang.
RESPONSE: All the B platon alerts are due to the very poor quality of 
the crystal, which was the only one (out of >20 attempts) that we 
could find in the batch.
;
# end Validation Reply Form
