# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_complex1
_database_code_depnum_ccdc_archive 'CCDC 2420346'
loop_
_audit_author_name
_audit_author_address
'Dong Dong Yang'
;Shanxi Datong University
China
;
_audit_update_record             
;
2025-01-29 deposited with the CCDC.	2025-04-02 downloaded from the CCDC.
;
_audit_creation_date             2025-01-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '1.5(C42 H26 Cd2 N2 O12)'
_chemical_formula_sum            'C63 H39 Cd3 N3 O18'
_chemical_formula_weight         1463.17
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7951(6)
_cell_length_b                   14.9487(10)
_cell_length_c                   25.7483(17)
_cell_angle_alpha                104.032(2)
_cell_angle_beta                 92.466(2)
_cell_angle_gamma                106.853(2)
_cell_volume                     3474.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8614
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.975
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6335
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0649 before and 0.0522 after correction.
The Ratio of minimum to maximum transmission is 0.8501.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            44205
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         2.242
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3768
_reflns_number_total             12125
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     754
_refine_ls_number_reflns         12125
_refine_ls_number_restraints     1687
_refine_ls_R_factor_all          0.1617
_refine_ls_R_factor_gt           0.0621
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0573P)²+15.3864P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.2027
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C2-C1
 1.53 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within -3A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within -3A
Uanis(O17) = Uanis(O18)
Uanis(C4) = Uanis(C36)
Uanis(O7) = Uanis(O8)
4.a Secondary CH2 refined with riding coordinates:
 C65(H65A,H65B), C67(H67A,H67B), C66(H66A,H66B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C9(H9), C10(H10), C12(H12), C26(H26), C28(H28),
 C30(H30), C32(H32), C33(H33), C34(H34), C37(H37), C40(H40), C52(H52), C54(H54),
  C57(H57), C58(H58), C60(H60), C61(H61), C62(H62), C63(H63), C17(H17),
 C19(H19), C15(H15), C21(H21), C22(H22), C38(H38), C39(H39), C46(H46), C48(H48),
  C49(H49), C64(H64)
4.c Fitted hexagon refined as free rotating group:
 C17(C18,C19,C14,C15,C16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 1.38854(9) 0.39682(6) 0.22121(5) 0.0544(3) Uani 1 1 d . U . . .
Cd3 Cd 0.61109(9) 0.26966(6) 0.11202(4) 0.0541(3) Uani 1 1 d . U . . .
O1 O 1.1796(8) 0.4222(6) 0.2000(4) 0.068(2) Uani 1 1 d . U . . .
O2 O 1.3169(8) 0.5470(6) 0.2621(4) 0.073(2) Uani 1 1 d . U . . .
O5 O 0.5819(7) 0.5084(5) 0.2091(4) 0.0548(19) Uani 1 1 d . U . . .
O6 O 0.6620(8) 0.3795(6) 0.1932(4) 0.0586(19) Uani 1 1 d . U . . .
O7 O 1.3397(7) 0.2861(5) 0.1399(3) 0.0536(14) Uani 1 1 d . U . . .
O8 O 1.4161(7) 0.1608(5) 0.1247(3) 0.0536(14) Uani 1 1 d . U . . .
O9 O 0.8227(8) 0.2470(6) 0.1341(4) 0.067(2) Uani 1 1 d . U . . .
O10 O 0.6814(7) 0.1218(5) 0.0735(4) 0.063(2) Uani 1 1 d . U . . .
O11 O 1.2636(10) 1.2814(7) 0.2679(4) 0.083(2) Uani 1 1 d . U . . .
O12 O 1.4833(9) 1.3709(6) 0.2971(4) 0.079(2) Uani 1 1 d . U . . .
O13 O 0.7440(9) -0.6154(6) 0.0651(4) 0.079(2) Uani 1 1 d . U . . .
O14 O 0.5136(9) -0.7041(6) 0.0361(4) 0.078(2) Uani 1 1 d . U . . .
N1 N 0.9138(9) -0.3115(6) -0.0312(4) 0.049(2) Uani 1 1 d . U . . .
N3 N 1.0811(9) 0.9781(6) 0.3633(4) 0.0480(19) Uani 1 1 d . U . . .
C1 C 1.2037(11) 0.4980(8) 0.2286(6) 0.055(2) Uani 1 1 d D U . . .
C2 C 1.0934(10) 0.5545(7) 0.2351(5) 0.046(2) Uani 1 1 d D U . . .
C3 C 0.9549(10) 0.4975(8) 0.2129(5) 0.0480(19) Uani 1 1 d . U . . .
H3 H 0.937331 0.433691 0.192764 0.058 Uiso 1 1 calc R U . . .
C4 C 0.8386(10) 0.5382(7) 0.2214(5) 0.0401(15) Uani 1 1 d . U . . .
C5 C 0.8650(10) 0.6312(7) 0.2462(4) 0.0391(18) Uani 1 1 d . U . . .
H5 H 0.790398 0.658351 0.249297 0.047 Uiso 1 1 calc R U . . .
C6 C 1.0069(10) 0.6890(7) 0.2679(5) 0.0404(19) Uani 1 1 d . U . . .
C7 C 1.1151(10) 0.6501(8) 0.2622(5) 0.0445(19) Uani 1 1 d . U . . .
H7 H 1.207754 0.689107 0.277006 0.053 Uiso 1 1 calc R U . . .
C8 C 1.0342(11) 0.7936(7) 0.3003(5) 0.0390(19) Uani 1 1 d . U . . .
C9 C 1.1716(11) 0.8503(7) 0.3237(5) 0.045(2) Uani 1 1 d . U . . .
H9 H 1.249504 0.827167 0.317562 0.053 Uiso 1 1 calc R U . . .
C10 C 1.1902(12) 0.9423(8) 0.3564(5) 0.055(2) Uani 1 1 d . U . . .
H10 H 1.281135 0.979827 0.373986 0.066 Uiso 1 1 calc R U . . .
C12 C 0.9242(12) 0.8330(8) 0.3072(5) 0.051(2) Uani 1 1 d . U . . .
H12 H 0.832129 0.797382 0.290100 0.062 Uiso 1 1 calc R U . . .
C24 C 0.7998(11) 0.1557(8) 0.0992(5) 0.051(2) Uani 1 1 d . U . . .
C25 C 0.9169(11) 0.1170(8) 0.0997(5) 0.045(2) Uani 1 1 d . U . . .
C26 C 0.8855(11) 0.0223(8) 0.0723(5) 0.047(2) Uani 1 1 d . U . . .
H26 H 0.791387 -0.012946 0.057420 0.056 Uiso 1 1 calc R U . . .
C27 C 0.9969(10) -0.0256(7) 0.0658(5) 0.0384(19) Uani 1 1 d . U . . .
C28 C 1.1336(10) 0.0357(7) 0.0866(5) 0.0381(18) Uani 1 1 d . U . . .
H28 H 1.210320 0.010894 0.082210 0.046 Uiso 1 1 calc R U . . .
C29 C 1.1624(11) 0.1351(8) 0.1144(5) 0.0424(19) Uani 1 1 d . U . . .
C30 C 1.0559(11) 0.1726(8) 0.1217(5) 0.0444(19) Uani 1 1 d . U . . .
H30 H 1.074313 0.236568 0.141715 0.053 Uiso 1 1 calc R U . . .
C31 C 0.9682(11) -0.1251(7) 0.0346(5) 0.0402(19) Uani 1 1 d . U . . .
C32 C 1.0767(11) -0.1659(8) 0.0253(5) 0.049(2) Uani 1 1 d . U . . .
H32 H 1.170725 -0.130441 0.040259 0.059 Uiso 1 1 calc R U . . .
C33 C 0.8295(11) -0.1822(8) 0.0092(5) 0.045(2) Uani 1 1 d . U . . .
H33 H 0.753507 -0.156608 0.013555 0.054 Uiso 1 1 calc R U . . .
C34 C 0.8056(12) -0.2736(8) -0.0212(5) 0.052(2) Uani 1 1 d . U . . .
H34 H 0.712082 -0.311420 -0.035655 0.062 Uiso 1 1 calc R U . . .
C36 C 0.6830(10) 0.4724(8) 0.2056(5) 0.0401(15) Uani 1 1 d . U . . .
C37 C 0.9512(12) 0.9271(8) 0.3401(5) 0.055(2) Uani 1 1 d . U . . .
H37 H 0.876250 0.953517 0.345572 0.066 Uiso 1 1 calc R U . . .
C40 C 1.0456(12) -0.2582(8) -0.0057(5) 0.054(2) Uani 1 1 d . U . . .
H40 H 1.119210 -0.286087 -0.009532 0.065 Uiso 1 1 calc R U . . .
C41 C 1.3161(11) 0.1960(8) 0.1275(5) 0.042(2) Uani 1 1 d . U . . .
C50 C 0.6298(14) -0.6393(10) 0.0351(7) 0.067(3) Uani 1 1 d . U . . .
C51 C 0.6281(14) -0.5948(9) -0.0120(7) 0.070(2) Uani 1 1 d . U . . .
C52 C 0.7542(14) -0.5253(9) -0.0192(7) 0.067(2) Uani 1 1 d . U . . .
H52 H 0.837063 -0.507545 0.004811 0.080 Uiso 1 1 calc R U . . .
C53 C 0.7551(13) -0.4825(9) -0.0632(6) 0.063(2) Uani 1 1 d . U . . .
C54 C 0.5056(14) -0.6209(10) -0.0489(7) 0.075(2) Uani 1 1 d . U . . .
H54 H 0.425650 -0.672090 -0.047826 0.090 Uiso 1 1 calc R U . . .
C55 C 1.3717(15) 1.3073(10) 0.3039(7) 0.070(3) Uani 1 1 d . U . . .
C56 C 1.3734(14) 1.2593(9) 0.3489(7) 0.067(2) Uani 1 1 d . U . . .
C57 C 1.4935(15) 1.2796(9) 0.3814(7) 0.074(2) Uani 1 1 d . U . . .
H57 H 1.578694 1.319721 0.374435 0.089 Uiso 1 1 calc R U . . .
C58 C 1.2468(14) 1.1927(9) 0.3540(6) 0.067(2) Uani 1 1 d . U . . .
H58 H 1.164128 1.177583 0.330274 0.081 Uiso 1 1 calc R U . . .
C59 C 1.2473(14) 1.1501(9) 0.3948(7) 0.064(2) Uani 1 1 d . U . . .
C60 C 1.3692(14) 1.1770(9) 0.4303(6) 0.073(3) Uani 1 1 d . U . . .
H60 H 1.366693 1.149568 0.459183 0.088 Uiso 1 1 calc R U . . .
C61 C 1.4942(15) 1.2425(9) 0.4250(7) 0.076(3) Uani 1 1 d . U . . .
H61 H 1.575877 1.261009 0.449778 0.092 Uiso 1 1 calc R U . . .
C62 C 0.6322(14) -0.5031(9) -0.0956(7) 0.077(3) Uani 1 1 d . U . . .
H62 H 0.630786 -0.473671 -0.123460 0.092 Uiso 1 1 calc R U . . .
C63 C 0.5036(15) -0.5707(10) -0.0868(7) 0.081(3) Uani 1 1 d . U . . .
H63 H 0.417228 -0.580589 -0.107200 0.097 Uiso 1 1 calc R U . . .
C65 C 0.8946(12) -0.4095(8) -0.0692(6) 0.063(2) Uani 1 1 d . U . . .
H65A H 0.975072 -0.431764 -0.061609 0.075 Uiso 1 1 calc R U . . .
H65B H 0.892934 -0.404352 -0.106092 0.075 Uiso 1 1 calc R U . . .
C67 C 1.1112(13) 1.0781(8) 0.4028(6) 0.063(2) Uani 1 1 d . U . . .
H67A H 1.030925 1.102208 0.398140 0.076 Uiso 1 1 calc R U . . .
H67B H 1.119307 1.072075 0.439379 0.076 Uiso 1 1 calc R U . . .
Cd2 Cd 0.61162(9) 0.93662(6) 0.44541(4) 0.0550(4) Uani 1 1 d . U . . .
O3 O 0.8199(8) 0.9091(6) 0.4660(4) 0.068(2) Uani 1 1 d . U . . .
O4 O 0.6792(9) 0.7887(6) 0.4057(4) 0.074(2) Uani 1 1 d . U . . .
O15 O 0.5187(9) -0.0355(6) 0.3712(4) 0.077(2) Uani 1 1 d . U . . .
O16 O 0.7376(8) 0.0498(6) 0.3975(4) 0.076(2) Uani 1 1 d . U . . .
O17 O 1.3397(9) 0.9537(6) 0.4736(4) 0.0721(17) Uani 1 1 d . U . . .
O18 O 1.4091(9) 0.8216(6) 0.4548(4) 0.0721(17) Uani 1 1 d . U . . .
N2 N 0.9131(10) 0.3518(6) 0.3017(4) 0.051(2) Uani 1 1 d . U . . .
C11 C 1.3146(15) 0.8683(10) 0.4634(6) 0.068(3) Uani 1 1 d . U . . .
C13 C 0.7918(12) 0.8284(8) 0.4365(6) 0.052(2) Uani 1 1 d . U . . .
C17 C 1.1379(6) 0.7021(5) 0.4197(4) 0.050(2) Uani 1 1 d G U . . .
H17 H 1.212334 0.675062 0.415084 0.060 Uiso 1 1 calc R U . . .
C18 C 1.1669(6) 0.7990(5) 0.4475(3) 0.051(2) Uani 1 1 d G U . . .
C19 C 1.0556(8) 0.8395(4) 0.4544(3) 0.049(2) Uani 1 1 d G U . . .
H19 H 1.075022 0.904333 0.473024 0.058 Uiso 1 1 calc R U . . .
C14 C 0.9154(6) 0.7830(5) 0.4336(4) 0.051(2) Uani 1 1 d G U . . .
C15 C 0.8864(5) 0.6861(5) 0.4059(3) 0.051(2) Uani 1 1 d G U . . .
H15 H 0.792509 0.648370 0.391930 0.061 Uiso 1 1 calc R U . . .
C16 C 0.9976(7) 0.6457(4) 0.3989(3) 0.046(2) Uani 1 1 d G U . . .
C20 C 0.9644(12) 0.5441(8) 0.3675(5) 0.048(2) Uani 1 1 d . U . . .
C21 C 0.8333(12) 0.4820(8) 0.3426(5) 0.050(2) Uani 1 1 d . U . . .
H21 H 0.754722 0.504724 0.348040 0.061 Uiso 1 1 calc R U . . .
C22 C 0.8073(12) 0.3928(8) 0.3114(6) 0.054(2) Uani 1 1 d . U . . .
H22 H 0.713825 0.357481 0.295742 0.064 Uiso 1 1 calc R U . . .
C38 C 1.0733(13) 0.4945(8) 0.3576(6) 0.057(2) Uani 1 1 d . U . . .
H38 H 1.166081 0.526685 0.375059 0.068 Uiso 1 1 calc R U . . .
C39 C 1.0469(12) 0.4059(8) 0.3251(5) 0.055(2) Uani 1 1 d . U . . .
H39 H 1.122545 0.380578 0.318372 0.066 Uiso 1 1 calc R U . . .
C44 C 0.6268(13) 0.0286(9) 0.3661(7) 0.063(3) Uani 1 1 d . U . . .
C45 C 0.6303(13) 0.0745(9) 0.3215(7) 0.066(2) Uani 1 1 d . U . . .
C46 C 0.7519(12) 0.1418(9) 0.3133(6) 0.062(2) Uani 1 1 d . U . . .
H46 H 0.834568 0.159788 0.337504 0.075 Uiso 1 1 calc R U . . .
C47 C 0.7564(13) 0.1833(9) 0.2715(7) 0.064(2) Uani 1 1 d . U . . .
C48 C 0.6359(13) 0.1591(9) 0.2359(7) 0.072(3) Uani 1 1 d . U . . .
H48 H 0.638213 0.186912 0.207193 0.087 Uiso 1 1 calc R U . . .
C49 C 0.5066(14) 0.0482(9) 0.2838(6) 0.073(2) Uani 1 1 d . U . . .
H49 H 0.423517 0.001042 0.286736 0.087 Uiso 1 1 calc R U . . .
C64 C 0.5095(14) 0.0928(10) 0.2426(7) 0.080(3) Uani 1 1 d . U . . .
H64 H 0.426493 0.078416 0.219164 0.096 Uiso 1 1 calc R U . . .
C66 C 0.8879(12) 0.2581(8) 0.2638(6) 0.058(2) Uani 1 1 d . U . . .
H66A H 0.970694 0.236091 0.267917 0.070 Uiso 1 1 calc R U . . .
H66B H 0.877863 0.264720 0.227430 0.070 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.255(8) . ?
Cd1 O2 2.545(8) . ?
Cd1 O5 2.222(8) 1_655 ?
Cd1 O7 2.263(7) . ?
Cd1 O11 2.415(11) 1_545 ?
Cd1 O12 2.291(11) 1_545 ?
Cd3 O6 2.256(8) . ?
Cd3 O8 2.216(8) 1_455 ?
Cd3 O9 2.266(7) . ?
Cd3 O10 2.494(7) . ?
Cd3 O13 2.440(11) 1_565 ?
Cd3 O14 2.305(11) 1_565 ?
Cd3 C50 2.646(17) 1_565 ?
O1 C1 1.143(11) . ?
O2 C1 1.284(12) . ?
O5 C36 1.254(11) . ?
O6 C36 1.298(12) . ?
O7 C41 1.254(12) . ?
O8 C41 1.237(11) . ?
O9 C24 1.389(12) . ?
O10 C24 1.213(12) . ?
O11 C55 1.277(16) . ?
O12 C55 1.274(16) . ?
O13 C50 1.239(15) . ?
O14 C50 1.268(15) . ?
N1 C34 1.346(12) . ?
N1 C40 1.346(13) . ?
N1 C65 1.506(13) . ?
N3 C10 1.328(13) . ?
N3 C37 1.307(13) . ?
N3 C67 1.527(13) . ?
C1 C2 1.544(8) . ?
C2 C3 1.386(13) . ?
C2 C7 1.379(13) . ?
C3 H3 0.9300 . ?
C3 C4 1.441(12) . ?
C4 C5 1.325(13) . ?
C4 C36 1.529(13) . ?
C5 H5 0.9300 . ?
C5 C6 1.412(13) . ?
C6 C7 1.346(12) . ?
C6 C8 1.524(13) . ?
C7 H7 0.9300 . ?
C8 C9 1.383(13) . ?
C8 C12 1.367(13) . ?
C9 H9 0.9300 . ?
C9 C10 1.383(14) . ?
C10 H10 0.9300 . ?
C12 H12 0.9300 . ?
C12 C37 1.398(14) . ?
C24 C25 1.427(13) . ?
C25 C26 1.357(13) . ?
C25 C30 1.384(13) . ?
C26 H26 0.9300 . ?
C26 C27 1.463(13) . ?
C27 C28 1.381(13) . ?
C27 C31 1.448(13) . ?
C28 H28 0.9300 . ?
C28 C29 1.422(13) . ?
C29 C30 1.321(13) . ?
C29 C41 1.491(14) . ?
C30 H30 0.9300 . ?
C31 C32 1.372(13) . ?
C31 C33 1.408(14) . ?
C32 H32 0.9300 . ?
C32 C40 1.355(14) . ?
C33 H33 0.9300 . ?
C33 C34 1.347(13) . ?
C34 H34 0.9300 . ?
C37 H37 0.9300 . ?
C40 H40 0.9300 . ?
C50 C51 1.52(2) . ?
C51 C52 1.417(18) . ?
C51 C54 1.395(18) . ?
C52 H52 0.9300 . ?
C52 C53 1.43(2) . ?
C53 C62 1.347(17) . ?
C53 C65 1.523(17) . ?
C54 H54 0.9300 . ?
C54 C63 1.37(2) . ?
C55 C56 1.51(2) . ?
C56 C57 1.327(18) . ?
C56 C58 1.381(18) . ?
C57 H57 0.9300 . ?
C57 C61 1.37(2) . ?
C58 H58 0.9300 . ?
C58 C59 1.35(2) . ?
C59 C60 1.369(17) . ?
C59 C67 1.509(17) . ?
C60 H60 0.9300 . ?
C60 C61 1.364(18) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C62 C63 1.434(19) . ?
C63 H63 0.9300 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
Cd2 O3 2.261(8) . ?
Cd2 O4 2.487(8) . ?
Cd2 O15 2.260(10) 1_565 ?
Cd2 O16 2.418(10) 1_565 ?
Cd2 O17 2.250(9) 2_776 ?
Cd2 O18 2.284(9) 1_455 ?
Cd2 C44 2.710(17) 1_565 ?
O3 C13 1.205(12) . ?
O4 C13 1.230(13) . ?
O15 C44 1.241(15) . ?
O16 C44 1.237(15) . ?
O17 C11 1.187(14) . ?
O18 C11 1.308(15) . ?
N2 C22 1.352(13) . ?
N2 C39 1.348(13) . ?
N2 C66 1.446(13) . ?
C11 C18 1.486(14) . ?
C13 C14 1.546(11) . ?
C17 H17 0.9300 . ?
C17 C18 1.3900 . ?
C17 C16 1.3900 . ?
C18 C19 1.3900 . ?
C19 H19 0.9300 . ?
C19 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C16 1.3900 . ?
C16 C20 1.470(12) . ?
C20 C21 1.368(15) . ?
C20 C38 1.464(15) . ?
C21 H21 0.9300 . ?
C21 C22 1.324(14) . ?
C22 H22 0.9300 . ?
C38 H38 0.9300 . ?
C38 C39 1.329(14) . ?
C39 H39 0.9300 . ?
C44 C45 1.47(2) . ?
C45 C46 1.380(17) . ?
C45 C49 1.416(18) . ?
C46 H46 0.9300 . ?
C46 C47 1.364(19) . ?
C47 C48 1.365(18) . ?
C47 C66 1.497(17) . ?
C48 H48 0.9300 . ?
C48 C64 1.390(18) . ?
C49 H49 0.9300 . ?
C49 C64 1.38(2) . ?
C64 H64 0.9300 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?

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 Cd1 O2 53.6(3) . . ?
O1 Cd1 O7 86.2(3) . . ?
O1 Cd1 O11 89.5(3) . 1_545 ?
O1 Cd1 O12 132.4(4) . 1_545 ?
O5 Cd1 O1 113.8(3) 1_655 . ?
O5 Cd1 O2 81.4(3) 1_655 . ?
O5 Cd1 O7 101.3(3) 1_655 . ?
O5 Cd1 O11 152.6(3) 1_655 1_545 ?
O5 Cd1 O12 97.9(3) 1_655 1_545 ?
O7 Cd1 O2 135.2(3) . . ?
O7 Cd1 O11 94.0(3) . 1_545 ?
O7 Cd1 O12 122.5(3) . 1_545 ?
O11 Cd1 O2 103.4(3) 1_545 . ?
O12 Cd1 O2 100.8(3) 1_545 . ?
O12 Cd1 O11 54.7(3) 1_545 1_545 ?
O6 Cd3 O9 84.7(3) . . ?
O6 Cd3 O10 133.8(3) . . ?
O6 Cd3 O13 94.2(3) . 1_565 ?
O6 Cd3 O14 122.7(3) . 1_565 ?
O6 Cd3 C50 109.3(4) . 1_565 ?
O8 Cd3 O6 100.8(3) 1_455 . ?
O8 Cd3 O9 115.5(3) 1_455 . ?
O8 Cd3 O10 82.2(3) 1_455 . ?
O8 Cd3 O13 153.6(3) 1_455 1_565 ?
O8 Cd3 O14 97.2(3) 1_455 1_565 ?
O8 Cd3 C50 125.8(4) 1_455 1_565 ?
O9 Cd3 O10 54.2(2) . . ?
O9 Cd3 O13 87.2(3) . 1_565 ?
O9 Cd3 O14 133.1(4) . 1_565 ?
O9 Cd3 C50 111.4(4) . 1_565 ?
O10 Cd3 C50 105.3(4) . 1_565 ?
O13 Cd3 O10 102.9(3) 1_565 . ?
O13 Cd3 C50 27.8(3) 1_565 1_565 ?
O14 Cd3 O10 102.2(3) 1_565 . ?
O14 Cd3 O13 56.4(3) 1_565 1_565 ?
O14 Cd3 C50 28.6(3) 1_565 1_565 ?
C1 O1 Cd1 97.7(7) . . ?
C1 O2 Cd1 80.8(6) . . ?
C36 O5 Cd1 107.5(7) . 1_455 ?
C36 O6 Cd3 130.3(9) . . ?
C41 O7 Cd1 131.2(9) . . ?
C41 O8 Cd3 108.6(8) . 1_655 ?
C24 O9 Cd3 98.9(6) . . ?
C24 O10 Cd3 93.2(6) . . ?
C55 O11 Cd1 91.6(10) . 1_565 ?
C55 O12 Cd1 97.5(9) . 1_565 ?
C50 O13 Cd3 85.4(9) . 1_545 ?
C50 O14 Cd3 90.8(9) . 1_545 ?
C34 N1 C65 123.5(9) . . ?
C40 N1 C34 117.6(9) . . ?
C40 N1 C65 118.9(9) . . ?
C10 N3 C67 117.3(9) . . ?
C37 N3 C10 121.2(9) . . ?
C37 N3 C67 121.4(9) . . ?
O1 C1 O2 127.8(10) . . ?
O1 C1 C2 122.9(10) . . ?
O2 C1 C2 109.2(9) . . ?
C3 C2 C1 113.4(9) . . ?
C7 C2 C1 128.3(9) . . ?
C7 C2 C3 118.2(9) . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.2(9) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C36 120.0(9) . . ?
C5 C4 C3 120.4(9) . . ?
C5 C4 C36 119.5(8) . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(9) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C8 119.1(9) . . ?
C7 C6 C5 120.1(9) . . ?
C7 C6 C8 120.7(9) . . ?
C2 C7 H7 118.8 . . ?
C6 C7 C2 122.3(9) . . ?
C6 C7 H7 118.8 . . ?
C9 C8 C6 120.1(9) . . ?
C12 C8 C6 121.0(9) . . ?
C12 C8 C9 118.9(9) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 C8 118.4(10) . . ?
C10 C9 H9 120.8 . . ?
N3 C10 C9 121.4(10) . . ?
N3 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C8 C12 H12 120.2 . . ?
C8 C12 C37 119.6(10) . . ?
C37 C12 H12 120.2 . . ?
O9 C24 C25 115.7(9) . . ?
O10 C24 O9 113.6(9) . . ?
O10 C24 C25 130.7(10) . . ?
C26 C25 C24 115.0(10) . . ?
C26 C25 C30 121.3(9) . . ?
C30 C25 C24 123.4(10) . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121.3(10) . . ?
C27 C26 H26 119.4 . . ?
C28 C27 C26 113.9(9) . . ?
C28 C27 C31 123.2(9) . . ?
C31 C27 C26 122.6(9) . . ?
C27 C28 H28 118.5 . . ?
C27 C28 C29 123.1(9) . . ?
C29 C28 H28 118.5 . . ?
C28 C29 C41 117.2(9) . . ?
C30 C29 C28 120.1(9) . . ?
C30 C29 C41 122.2(9) . . ?
C25 C30 H30 119.9 . . ?
C29 C30 C25 120.1(9) . . ?
C29 C30 H30 119.9 . . ?
C32 C31 C27 121.5(9) . . ?
C32 C31 C33 116.9(9) . . ?
C33 C31 C27 121.5(9) . . ?
C31 C32 H32 120.3 . . ?
C40 C32 C31 119.5(10) . . ?
C40 C32 H32 120.3 . . ?
C31 C33 H33 119.6 . . ?
C34 C33 C31 120.7(10) . . ?
C34 C33 H33 119.6 . . ?
N1 C34 C33 121.6(10) . . ?
N1 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
O5 C36 O6 122.7(9) . . ?
O5 C36 C4 120.1(9) . . ?
O6 C36 C4 116.9(8) . . ?
N3 C37 C12 120.4(10) . . ?
N3 C37 H37 119.8 . . ?
C12 C37 H37 119.8 . . ?
N1 C40 C32 123.5(10) . . ?
N1 C40 H40 118.3 . . ?
C32 C40 H40 118.3 . . ?
O7 C41 C29 116.3(9) . . ?
O8 C41 O7 121.1(10) . . ?
O8 C41 C29 122.5(10) . . ?
O13 C50 Cd3 66.8(9) . 1_545 ?
O13 C50 O14 127.3(16) . . ?
O13 C50 C51 118.2(14) . . ?
O14 C50 Cd3 60.6(9) . 1_545 ?
O14 C50 C51 114.2(13) . . ?
C51 C50 Cd3 174.6(10) . 1_545 ?
C52 C51 C50 119.6(13) . . ?
C54 C51 C50 121.8(14) . . ?
C54 C51 C52 118.6(16) . . ?
C51 C52 H52 119.7 . . ?
C51 C52 C53 120.5(14) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 C65 118.0(12) . . ?
C62 C53 C52 119.5(14) . . ?
C62 C53 C65 122.3(16) . . ?
C51 C54 H54 120.2 . . ?
C63 C54 C51 119.7(14) . . ?
C63 C54 H54 120.2 . . ?
O11 C55 C56 122.3(14) . . ?
O12 C55 O11 116.1(16) . . ?
O12 C55 C56 121.3(14) . . ?
C57 C56 C55 120.6(15) . . ?
C57 C56 C58 122.0(17) . . ?
C58 C56 C55 117.4(13) . . ?
C56 C57 H57 119.4 . . ?
C56 C57 C61 121.3(16) . . ?
C61 C57 H57 119.4 . . ?
C56 C58 H58 121.2 . . ?
C59 C58 C56 117.7(14) . . ?
C59 C58 H58 121.2 . . ?
C58 C59 C60 119.6(14) . . ?
C58 C59 C67 119.9(13) . . ?
C60 C59 C67 120.4(16) . . ?
C59 C60 H60 118.7 . . ?
C61 C60 C59 122.5(17) . . ?
C61 C60 H60 118.7 . . ?
C57 C61 H61 121.7 . . ?
C60 C61 C57 116.6(15) . . ?
C60 C61 H61 121.7 . . ?
C53 C62 H62 120.2 . . ?
C53 C62 C63 119.6(16) . . ?
C63 C62 H62 120.2 . . ?
C54 C63 C62 121.2(14) . . ?
C54 C63 H63 119.4 . . ?
C62 C63 H63 119.4 . . ?
N1 C65 C53 110.5(10) . . ?
N1 C65 H65A 109.6 . . ?
N1 C65 H65B 109.6 . . ?
C53 C65 H65A 109.6 . . ?
C53 C65 H65B 109.6 . . ?
H65A C65 H65B 108.1 . . ?
N3 C67 H67A 109.1 . . ?
N3 C67 H67B 109.1 . . ?
C59 C67 N3 112.4(11) . . ?
C59 C67 H67A 109.1 . . ?
C59 C67 H67B 109.1 . . ?
H67A C67 H67B 107.9 . . ?
O3 Cd2 O4 53.3(3) . . ?
O3 Cd2 O16 89.4(3) . 1_565 ?
O3 Cd2 O18 114.7(4) . 1_455 ?
O3 Cd2 C44 112.5(4) . 1_565 ?
O4 Cd2 C44 104.7(4) . 1_565 ?
O15 Cd2 O3 132.5(4) 1_565 . ?
O15 Cd2 O4 101.7(3) 1_565 . ?
O15 Cd2 O16 54.2(3) 1_565 1_565 ?
O15 Cd2 O18 96.3(3) 1_565 1_455 ?
O15 Cd2 C44 27.0(3) 1_565 1_565 ?
O16 Cd2 O4 103.0(3) 1_565 . ?
O16 Cd2 C44 27.2(3) 1_565 1_565 ?
O17 Cd2 O3 86.7(3) 2_776 . ?
O17 Cd2 O4 135.1(3) 2_776 . ?
O17 Cd2 O15 121.9(3) 2_776 1_565 ?
O17 Cd2 O16 95.1(3) 2_776 1_565 ?
O17 Cd2 O18 102.7(3) 2_776 1_455 ?
O17 Cd2 C44 109.6(4) 2_776 1_565 ?
O18 Cd2 O4 80.8(3) 1_455 . ?
O18 Cd2 O16 150.4(3) 1_455 1_565 ?
O18 Cd2 C44 123.3(4) 1_455 1_565 ?
C13 O3 Cd2 97.7(7) . . ?
C13 O4 Cd2 86.2(6) . . ?
C44 O15 Cd2 97.1(9) . 1_545 ?
C44 O16 Cd2 89.7(9) . 1_545 ?
C11 O17 Cd2 129.2(11) . 2_776 ?
C11 O18 Cd2 103.7(8) . 1_655 ?
C22 N2 C66 122.0(10) . . ?
C39 N2 C22 117.0(9) . . ?
C39 N2 C66 120.7(9) . . ?
O17 C11 O18 125.9(13) . . ?
O17 C11 C18 123.1(13) . . ?
O18 C11 C18 109.9(10) . . ?
O3 C13 O4 122.8(11) . . ?
O3 C13 C14 115.5(10) . . ?
O4 C13 C14 121.2(9) . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C11 123.4(7) . . ?
C17 C18 C19 120.0 . . ?
C19 C18 C11 115.9(7) . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C14 120.0 . . ?
C14 C19 H19 120.0 . . ?
C19 C14 C13 120.9(6) . . ?
C19 C14 C15 120.0 . . ?
C15 C14 C13 118.9(6) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C20 121.2(6) . . ?
C15 C16 C17 120.0 . . ?
C15 C16 C20 118.7(6) . . ?
C21 C20 C16 127.4(10) . . ?
C21 C20 C38 109.4(10) . . ?
C38 C20 C16 123.2(10) . . ?
C20 C21 H21 116.8 . . ?
C22 C21 C20 126.4(11) . . ?
C22 C21 H21 116.8 . . ?
N2 C22 H22 119.1 . . ?
C21 C22 N2 121.8(11) . . ?
C21 C22 H22 119.1 . . ?
C20 C38 H38 118.2 . . ?
C39 C38 C20 123.6(11) . . ?
C39 C38 H38 118.2 . . ?
N2 C39 H39 119.2 . . ?
C38 C39 N2 121.6(11) . . ?
C38 C39 H39 119.2 . . ?
O15 C44 Cd2 55.8(8) . 1_545 ?
O15 C44 C45 121.9(13) . . ?
O16 C44 Cd2 63.1(9) . 1_545 ?
O16 C44 O15 118.9(16) . . ?
O16 C44 C45 119.0(13) . . ?
C45 C44 Cd2 177.4(10) . 1_545 ?
C46 C45 C44 122.9(13) . . ?
C46 C45 C49 117.0(15) . . ?
C49 C45 C44 120.1(13) . . ?
C45 C46 H46 118.5 . . ?
C47 C46 C45 123.1(14) . . ?
C47 C46 H46 118.5 . . ?
C46 C47 C48 119.5(14) . . ?
C46 C47 C66 122.5(13) . . ?
C48 C47 C66 117.9(15) . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C64 120.0(16) . . ?
C64 C48 H48 120.0 . . ?
C45 C49 H49 120.0 . . ?
C64 C49 C45 119.9(14) . . ?
C64 C49 H49 120.0 . . ?
C48 C64 H64 119.8 . . ?
C49 C64 C48 120.4(14) . . ?
C49 C64 H64 119.8 . . ?
N2 C66 C47 112.8(11) . . ?
N2 C66 H66A 109.0 . . ?
N2 C66 H66B 109.0 . . ?
C47 C66 H66A 109.0 . . ?
C47 C66 H66B 109.0 . . ?
H66A C66 H66B 107.8 . . ?

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
Cd1 O1 C1 O2 -1.5(19) . . . . ?
Cd1 O1 C1 C2 -176.7(12) . . . . ?
Cd1 O2 C1 O1 1.3(17) . . . . ?
Cd1 O2 C1 C2 177.1(11) . . . . ?
Cd1 O5 C36 O6 20.5(15) 1_455 . . . ?
Cd1 O5 C36 C4 -153.4(10) 1_455 . . . ?
Cd1 O7 C41 O8 -83.2(15) . . . . ?
Cd1 O7 C41 C29 99.1(11) . . . . ?
Cd1 O11 C55 O12 -3.0(12) 1_565 . . . ?
Cd1 O11 C55 C56 -177.4(12) 1_565 . . . ?
Cd1 O12 C55 O11 3.2(13) 1_565 . . . ?
Cd1 O12 C55 C56 177.7(11) 1_565 . . . ?
Cd3 O6 C36 O5 82.6(15) . . . . ?
Cd3 O6 C36 C4 -103.3(11) . . . . ?
Cd3 O8 C41 O7 -22.2(15) 1_655 . . . ?
Cd3 O8 C41 C29 155.3(10) 1_655 . . . ?
Cd3 O9 C24 O10 -3.1(14) . . . . ?
Cd3 O9 C24 C25 177.3(10) . . . . ?
Cd3 O10 C24 O9 2.8(12) . . . . ?
Cd3 O10 C24 C25 -177.7(15) . . . . ?
Cd3 O13 C50 O14 -4.2(15) 1_545 . . . ?
Cd3 O13 C50 C51 -177.8(11) 1_545 . . . ?
Cd3 O14 C50 O13 4.5(15) 1_545 . . . ?
Cd3 O14 C50 C51 178.2(10) 1_545 . . . ?
O1 C1 C2 C3 14(2) . . . . ?
O1 C1 C2 C7 -170.3(15) . . . . ?
O2 C1 C2 C3 -162.3(12) . . . . ?
O2 C1 C2 C7 14(2) . . . . ?
O9 C24 C25 C26 169.8(12) . . . . ?
O9 C24 C25 C30 -16(2) . . . . ?
O10 C24 C25 C26 -10(2) . . . . ?
O10 C24 C25 C30 164.5(15) . . . . ?
O11 C55 C56 C57 171.4(13) . . . . ?
O11 C55 C56 C58 -7(2) . . . . ?
O12 C55 C56 C57 -3(2) . . . . ?
O12 C55 C56 C58 178.7(12) . . . . ?
O13 C50 C51 C52 -2(2) . . . . ?
O13 C50 C51 C54 177.3(12) . . . . ?
O14 C50 C51 C52 -176.6(11) . . . . ?
O14 C50 C51 C54 2.9(19) . . . . ?
C1 C2 C3 C4 173.0(12) . . . . ?
C1 C2 C7 C6 -175.4(13) . . . . ?
C2 C3 C4 C5 6(2) . . . . ?
C2 C3 C4 C36 -169.7(12) . . . . ?
C3 C2 C7 C6 0(2) . . . . ?
C3 C4 C5 C6 -4.6(19) . . . . ?
C3 C4 C36 O5 -174.6(12) . . . . ?
C3 C4 C36 O6 11.1(18) . . . . ?
C4 C5 C6 C7 1.6(19) . . . . ?
C4 C5 C6 C8 -174.9(12) . . . . ?
C5 C4 C36 O5 10(2) . . . . ?
C5 C4 C36 O6 -164.3(12) . . . . ?
C5 C6 C7 C2 1(2) . . . . ?
C5 C6 C8 C9 177.5(12) . . . . ?
C5 C6 C8 C12 -2.2(19) . . . . ?
C6 C8 C9 C10 -174.9(12) . . . . ?
C6 C8 C12 C37 175.8(13) . . . . ?
C7 C2 C3 C4 -3(2) . . . . ?
C7 C6 C8 C9 1.0(19) . . . . ?
C7 C6 C8 C12 -178.6(13) . . . . ?
C8 C6 C7 C2 177.1(12) . . . . ?
C8 C9 C10 N3 -4(2) . . . . ?
C8 C12 C37 N3 1(2) . . . . ?
C9 C8 C12 C37 -4(2) . . . . ?
C10 N3 C37 C12 0(2) . . . . ?
C10 N3 C67 C59 45.9(18) . . . . ?
C12 C8 C9 C10 5(2) . . . . ?
C24 C25 C26 C27 175.5(12) . . . . ?
C24 C25 C30 C29 -170.9(13) . . . . ?
C25 C26 C27 C28 -4.1(18) . . . . ?
C25 C26 C27 C31 -176.8(12) . . . . ?
C26 C25 C30 C29 3(2) . . . . ?
C26 C27 C28 C29 3.3(18) . . . . ?
C26 C27 C31 C32 174.5(12) . . . . ?
C26 C27 C31 C33 -1(2) . . . . ?
C27 C28 C29 C30 0(2) . . . . ?
C27 C28 C29 C41 -171.3(12) . . . . ?
C27 C31 C32 C40 -177.7(13) . . . . ?
C27 C31 C33 C34 177.7(13) . . . . ?
C28 C27 C31 C32 2(2) . . . . ?
C28 C27 C31 C33 -173.1(12) . . . . ?
C28 C29 C30 C25 -4(2) . . . . ?
C28 C29 C41 O7 163.4(11) . . . . ?
C28 C29 C41 O8 -14.1(19) . . . . ?
C30 C25 C26 C27 1(2) . . . . ?
C30 C29 C41 O7 -8.1(19) . . . . ?
C30 C29 C41 O8 174.3(13) . . . . ?
C31 C27 C28 C29 176.0(12) . . . . ?
C31 C32 C40 N1 4(2) . . . . ?
C31 C33 C34 N1 -4(2) . . . . ?
C32 C31 C33 C34 2(2) . . . . ?
C33 C31 C32 C40 -2(2) . . . . ?
C34 N1 C40 C32 -6(2) . . . . ?
C34 N1 C65 C53 -40.1(18) . . . . ?
C36 C4 C5 C6 170.7(12) . . . . ?
C37 N3 C10 C9 1(2) . . . . ?
C37 N3 C67 C59 -138.7(14) . . . . ?
C40 N1 C34 C33 6(2) . . . . ?
C40 N1 C65 C53 140.0(13) . . . . ?
C41 C29 C30 C25 167.6(13) . . . . ?
C50 C51 C52 C53 -179.9(11) . . . . ?
C50 C51 C54 C63 172.2(13) . . . . ?
C51 C52 C53 C62 5(2) . . . . ?
C51 C52 C53 C65 -179.1(10) . . . . ?
C51 C54 C63 C62 11(2) . . . . ?
C52 C51 C54 C63 -8(2) . . . . ?
C52 C53 C62 C63 -2(2) . . . . ?
C52 C53 C65 N1 -80.3(14) . . . . ?
C53 C62 C63 C54 -5(2) . . . . ?
C54 C51 C52 C53 0.6(19) . . . . ?
C55 C56 C57 C61 174.8(13) . . . . ?
C55 C56 C58 C59 -179.3(12) . . . . ?
C56 C57 C61 C60 6(2) . . . . ?
C56 C58 C59 C60 3(2) . . . . ?
C56 C58 C59 C67 178.9(11) . . . . ?
C57 C56 C58 C59 2(2) . . . . ?
C58 C56 C57 C61 -7(2) . . . . ?
C58 C59 C60 C61 -3(2) . . . . ?
C58 C59 C67 N3 78.7(15) . . . . ?
C59 C60 C61 C57 -1(2) . . . . ?
C60 C59 C67 N3 -105.1(15) . . . . ?
C62 C53 C65 N1 95.7(16) . . . . ?
C65 N1 C34 C33 -173.9(13) . . . . ?
C65 N1 C40 C32 173.7(13) . . . . ?
C65 C53 C62 C63 -178.4(11) . . . . ?
C67 N3 C10 C9 176.6(12) . . . . ?
C67 N3 C37 C12 -175.4(13) . . . . ?
C67 C59 C60 C61 -179.4(12) . . . . ?
Cd2 O3 C13 O4 3.0(17) . . . . ?
Cd2 O3 C13 C14 174.5(9) . . . . ?
Cd2 O4 C13 O3 -2.7(15) . . . . ?
Cd2 O4 C13 C14 -173.8(12) . . . . ?
Cd2 O15 C44 O16 3.3(13) 1_545 . . . ?
Cd2 O15 C44 C45 178.5(11) 1_545 . . . ?
Cd2 O16 C44 O15 -3.1(12) 1_545 . . . ?
Cd2 O16 C44 C45 -178.4(11) 1_545 . . . ?
Cd2 O17 C11 O18 -91.6(18) 2_776 . . . ?
Cd2 O17 C11 C18 101.4(15) 2_776 . . . ?
Cd2 O18 C11 O17 -12.5(19) 1_655 . . . ?
Cd2 O18 C11 C18 156.0(9) 1_655 . . . ?
O3 C13 C14 C19 -13.2(16) . . . . ?
O3 C13 C14 C15 172.1(10) . . . . ?
O4 C13 C14 C19 158.5(11) . . . . ?
O4 C13 C14 C15 -16.2(17) . . . . ?
O15 C44 C45 C46 -176.2(12) . . . . ?
O15 C44 C45 C49 2(2) . . . . ?
O16 C44 C45 C46 -1(2) . . . . ?
O16 C44 C45 C49 177.3(11) . . . . ?
O17 C11 C18 C17 159.2(12) . . . . ?
O17 C11 C18 C19 -11.0(18) . . . . ?
O18 C11 C18 C17 -9.6(16) . . . . ?
O18 C11 C18 C19 -179.9(9) . . . . ?
C11 C18 C19 C14 170.6(10) . . . . ?
C13 C14 C15 C16 174.8(10) . . . . ?
C17 C18 C19 C14 0.0 . . . . ?
C17 C16 C20 C21 -176.5(11) . . . . ?
C17 C16 C20 C38 2.3(17) . . . . ?
C18 C17 C16 C15 0.0 . . . . ?
C18 C17 C16 C20 177.6(10) . . . . ?
C18 C19 C14 C13 -174.7(10) . . . . ?
C18 C19 C14 C15 0.0 . . . . ?
C19 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C14 C15 C16 C20 -177.6(9) . . . . ?
C15 C16 C20 C21 1.1(18) . . . . ?
C15 C16 C20 C38 179.8(10) . . . . ?
C16 C17 C18 C11 -169.9(11) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C16 C20 C21 C22 175.0(13) . . . . ?
C16 C20 C38 C39 -173.3(13) . . . . ?
C20 C21 C22 N2 1(2) . . . . ?
C20 C38 C39 N2 -5(2) . . . . ?
C21 C20 C38 C39 6(2) . . . . ?
C22 N2 C39 C38 2(2) . . . . ?
C22 N2 C66 C47 -47.6(18) . . . . ?
C38 C20 C21 C22 -4(2) . . . . ?
C39 N2 C22 C21 0(2) . . . . ?
C39 N2 C66 C47 138.6(13) . . . . ?
C44 C45 C46 C47 178.8(13) . . . . ?
C44 C45 C49 C64 178.7(13) . . . . ?
C45 C46 C47 C48 1(2) . . . . ?
C45 C46 C47 C66 178.5(11) . . . . ?
C45 C49 C64 C48 4(2) . . . . ?
C46 C45 C49 C64 -3(2) . . . . ?
C46 C47 C48 C64 0(2) . . . . ?
C46 C47 C66 N2 -74.3(16) . . . . ?
C47 C48 C64 C49 -3(2) . . . . ?
C48 C47 C66 N2 103.4(15) . . . . ?
C49 C45 C46 C47 0(2) . . . . ?
C66 N2 C22 C21 -174.2(13) . . . . ?
C66 N2 C39 C38 176.1(13) . . . . ?
C66 C47 C48 C64 -177.5(11) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.560 -0.481 0.481 1168.3 144.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_Complex2
_database_code_depnum_ccdc_archive 'CCDC 2420347'
loop_
_audit_author_name
_audit_author_address
'Dong Dong Yang'
;Shanxi Datong University
China
;
_audit_update_record             
;
2025-01-29 deposited with the CCDC.	2025-04-02 downloaded from the CCDC.
;
_audit_creation_date             2025-01-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H21 Mn N O10, 2(H2 O)'
_chemical_formula_sum            'C21 H25 Mn N O12'
_chemical_formula_weight         538.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.4959(7)
_cell_length_b                   12.2572(11)
_cell_length_c                   15.6005(15)
_cell_angle_alpha                77.314(3)
_cell_angle_beta                 86.620(3)
_cell_angle_gamma                73.170(2)
_cell_volume                     1338.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4400
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.31
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5997
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0835 before and 0.0708 after correction.
The Ratio of minimum to maximum transmission is 0.8048.
The λ/2 correction factor is Not present.
;
_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    1.336
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             558
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_unetI/netI     0.0905
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17577
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.343
_diffrn_reflns_theta_min         2.440
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2960
_reflns_number_total             4741
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4741
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0597
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0604P)²+0.5482P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1425
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Mn1-H10A \\sim Mn1-H10B
 with sigma of 0.02
3. Rigid bond restraints
 O2
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
5.a Free rotating group:
 O10(H10A,H10B), O11(H11A,H11B), O12(H12A,H12B)
5.b Rotating group:
 O7(H7A,H7B), O8(H8A,H8B), O9(H9A,H9B)
5.c Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C8(H8), C10(H10), C11(H11), C12(H12), C13(H13), C16(H16),
 C17(H17), C18(H18), C20(H20)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Mn1 Mn 0.43890(8) 0.84967(5) 0.72057(4) 0.0301(2) Uani 1 1 d D . . . .
O1 O 0.3199(4) 0.7257(2) 0.68318(17) 0.0353(7) Uani 1 1 d . . . . .
O2 O 0.4442(6) 0.5585(3) 0.7758(2) 0.0873(14) Uani 1 1 d . U . . .
O3 O 0.4782(5) 0.1860(2) 0.6962(2) 0.0544(9) Uani 1 1 d . . . . .
O4 O 0.4296(4) 0.1838(2) 0.55716(18) 0.0399(7) Uani 1 1 d . . . . .
O5 O -0.0493(4) 0.8610(3) -0.16959(17) 0.0451(7) Uani 1 1 d . . . . .
O6 O 0.1989(4) 0.9256(2) -0.20653(17) 0.0384(7) Uani 1 1 d . . . . .
O7 O 0.5620(4) 0.7140(2) 0.83159(18) 0.0505(8) Uani 1 1 d . . . . .
H7A H 0.540406 0.650836 0.827938 0.076 Uiso 1 1 d R U . . .
H7B H 0.506471 0.730794 0.878098 0.076 Uiso 1 1 d R U . . .
O8 O 0.6678(4) 0.7760(2) 0.62929(18) 0.0471(8) Uani 1 1 d . . . . .
H8A H 0.761897 0.803574 0.630662 0.071 Uiso 1 1 d R U . . .
H8B H 0.630367 0.800577 0.575020 0.071 Uiso 1 1 d R U . . .
O9 O 0.3191(4) 0.9886(2) 0.61093(17) 0.0449(8) Uani 1 1 d . . . . .
H9A H 0.397097 1.027313 0.591492 0.067 Uiso 1 1 d R U . . .
H9B H 0.302494 0.959938 0.567539 0.067 Uiso 1 1 d R U . . .
O10 O 0.5864(4) 0.9592(2) 0.7595(2) 0.0458(8) Uani 1 1 d G . . . .
H10A H 0.568467 1.031985 0.739837 0.069 Uiso 1 1 d DG U . . .
H10B H 0.686357 0.937998 0.789504 0.069 Uiso 1 1 d DG U . . .
N1 N -0.0203(4) 0.7384(3) 0.2502(2) 0.0342(8) Uani 1 1 d . . . . .
C1 C 0.3680(6) 0.6159(4) 0.7051(3) 0.0382(10) Uani 1 1 d . . . . .
C2 C 0.3318(5) 0.5496(3) 0.6405(2) 0.0288(9) Uani 1 1 d . . . . .
C3 C 0.3855(5) 0.4289(3) 0.6601(2) 0.0301(9) Uani 1 1 d . . . . .
H3 H 0.437168 0.388843 0.714823 0.036 Uiso 1 1 calc R U . . .
C4 C 0.3629(5) 0.3670(3) 0.5989(2) 0.0267(9) Uani 1 1 d . . . . .
C5 C 0.4279(5) 0.2359(3) 0.6191(3) 0.0330(10) Uani 1 1 d . . . . .
C6 C 0.2839(5) 0.4288(3) 0.5180(2) 0.0285(9) Uani 1 1 d . . . . .
H6 H 0.269210 0.387767 0.476648 0.034 Uiso 1 1 calc R U . . .
C7 C 0.2261(5) 0.5498(3) 0.4967(2) 0.0275(9) Uani 1 1 d . . . . .
C8 C 0.2545(5) 0.6087(3) 0.5594(2) 0.0304(9) Uani 1 1 d . . . . .
H8 H 0.220523 0.689795 0.546227 0.036 Uiso 1 1 calc R U . . .
C9 C 0.1405(5) 0.6145(3) 0.4104(2) 0.0270(9) Uani 1 1 d . . . . .
C10 C 0.0584(5) 0.7350(3) 0.3936(3) 0.0353(10) Uani 1 1 d . . . . .
H10 H 0.057281 0.775353 0.437723 0.042 Uiso 1 1 calc R U . . .
C11 C -0.0198(6) 0.7944(3) 0.3144(3) 0.0364(10) Uani 1 1 d . . . . .
H11 H -0.073331 0.874677 0.304931 0.044 Uiso 1 1 calc R U . . .
C12 C 0.0564(6) 0.6226(4) 0.2626(3) 0.0421(11) Uani 1 1 d . . . . .
H12 H 0.054283 0.584611 0.217337 0.050 Uiso 1 1 calc R U . . .
C13 C 0.1377(5) 0.5601(3) 0.3412(3) 0.0360(10) Uani 1 1 d . . . . .
H13 H 0.191789 0.480088 0.348602 0.043 Uiso 1 1 calc R U . . .
C14 C -0.1013(6) 0.8054(4) 0.1632(2) 0.0400(10) Uani 1 1 d . . . . .
H14A H -0.188640 0.878553 0.170301 0.048 Uiso 1 1 calc R U . . .
H14B H -0.169875 0.761508 0.140670 0.048 Uiso 1 1 calc R U . . .
C15 C 0.0454(5) 0.8303(3) 0.0974(2) 0.0333(10) Uani 1 1 d . . . . .
C16 C 0.2118(6) 0.8440(4) 0.1224(3) 0.0444(11) Uani 1 1 d . . . . .
H16 H 0.238810 0.833684 0.181522 0.053 Uiso 1 1 calc R U . . .
C17 C 0.3372(6) 0.8730(4) 0.0584(3) 0.0444(11) Uani 1 1 d . . . . .
H17 H 0.447628 0.882810 0.075149 0.053 Uiso 1 1 calc R U . . .
C18 C 0.3002(6) 0.8875(3) -0.0295(3) 0.0382(10) Uani 1 1 d . . . . .
H18 H 0.384925 0.907031 -0.071746 0.046 Uiso 1 1 calc R U . . .
C19 C 0.1344(5) 0.8727(3) -0.0546(2) 0.0298(9) Uani 1 1 d . . . . .
C20 C 0.0091(5) 0.8445(3) 0.0093(2) 0.0302(9) Uani 1 1 d . . . . .
H20 H -0.101434 0.834873 -0.007496 0.036 Uiso 1 1 calc R U . . .
C21 C 0.0917(6) 0.8872(3) -0.1502(3) 0.0339(10) Uani 1 1 d . . . . .
O11 O -0.0425(4) 0.8624(3) 0.64892(19) 0.0502(8) Uani 1 1 d G . . . .
H11A H 0.068776 0.821321 0.643735 0.075 Uiso 1 1 d G U . . .
H11B H -0.044390 0.879943 0.698782 0.075 Uiso 1 1 d G U . . .
O12 O 0.1944(4) 0.9299(3) 0.47310(19) 0.0499(8) Uani 1 1 d G . . . .
H12A H 0.138358 0.990273 0.435781 0.075 Uiso 1 1 d G U . . .
H12B H 0.295112 0.900824 0.447870 0.075 Uiso 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.163(2) . ?
Mn1 O6 2.156(3) 1_556 ?
Mn1 O7 2.157(3) . ?
Mn1 O8 2.273(3) . ?
Mn1 O9 2.156(3) . ?
Mn1 O10 2.167(3) . ?
O1 C1 1.261(4) . ?
O2 C1 1.240(5) . ?
O3 C5 1.249(5) . ?
O4 C5 1.268(5) . ?
O5 C21 1.260(5) . ?
O6 C21 1.262(5) . ?
O7 H7A 0.8501 . ?
O7 H7B 0.8500 . ?
O8 H8A 0.8685 . ?
O8 H8B 0.8680 . ?
O9 H9A 0.8580 . ?
O9 H9B 0.8581 . ?
O10 H10A 0.8503 . ?
O10 H10B 0.8498 . ?
N1 C11 1.334(5) . ?
N1 C12 1.343(5) . ?
N1 C14 1.485(5) . ?
C1 C2 1.506(5) . ?
C2 C3 1.385(5) . ?
C2 C8 1.378(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(5) . ?
C4 C5 1.504(5) . ?
C4 C6 1.388(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.388(5) . ?
C7 C8 1.396(5) . ?
C7 C9 1.480(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.397(5) . ?
C9 C13 1.391(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.358(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.366(5) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.510(5) . ?
C15 C16 1.394(5) . ?
C15 C20 1.380(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.391(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.377(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.397(5) . ?
C19 C20 1.387(5) . ?
C19 C21 1.505(5) . ?
C20 H20 0.9300 . ?
O11 H11A 0.8498 . ?
O11 H11B 0.8499 . ?
O12 H12A 0.8498 . ?
O12 H12B 0.8503 . ?

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 Mn1 O8 81.16(10) . . ?
O1 Mn1 O10 173.83(10) . . ?
O6 Mn1 O1 95.13(10) 1_556 . ?
O6 Mn1 O7 93.77(11) 1_556 . ?
O6 Mn1 O8 172.95(11) 1_556 . ?
O6 Mn1 O10 89.77(11) 1_556 . ?
O7 Mn1 O1 87.20(10) . . ?
O7 Mn1 O8 92.04(11) . . ?
O7 Mn1 O10 88.74(11) . . ?
O9 Mn1 O1 94.41(10) . . ?
O9 Mn1 O6 86.02(11) . 1_556 ?
O9 Mn1 O7 178.39(11) . . ?
O9 Mn1 O8 88.28(11) . . ?
O9 Mn1 O10 89.66(11) . . ?
O10 Mn1 O8 94.35(11) . . ?
C1 O1 Mn1 129.7(2) . . ?
C21 O6 Mn1 135.8(2) . 1_554 ?
Mn1 O7 H7A 109.7 . . ?
Mn1 O7 H7B 109.0 . . ?
H7A O7 H7B 104.5 . . ?
Mn1 O8 H8A 110.5 . . ?
Mn1 O8 H8B 110.4 . . ?
H8A O8 H8B 103.6 . . ?
Mn1 O9 H9A 110.0 . . ?
Mn1 O9 H9B 109.9 . . ?
H9A O9 H9B 104.1 . . ?
Mn1 O10 H10A 126.6 . . ?
Mn1 O10 H10B 127.9 . . ?
H10A O10 H10B 104.5 . . ?
C11 N1 C12 120.7(3) . . ?
C11 N1 C14 119.6(3) . . ?
C12 N1 C14 119.6(3) . . ?
O1 C1 C2 117.7(4) . . ?
O2 C1 O1 124.7(4) . . ?
O2 C1 C2 117.6(4) . . ?
C3 C2 C1 120.3(3) . . ?
C8 C2 C1 120.2(3) . . ?
C8 C2 C3 119.5(3) . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.7(3) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 120.6(3) . . ?
C6 C4 C3 118.5(3) . . ?
C6 C4 C5 120.8(3) . . ?
O3 C5 O4 124.6(4) . . ?
O3 C5 C4 117.2(4) . . ?
O4 C5 C4 118.2(3) . . ?
C4 C6 H6 118.9 . . ?
C4 C6 C7 122.2(3) . . ?
C7 C6 H6 118.9 . . ?
C6 C7 C8 117.4(3) . . ?
C6 C7 C9 121.6(3) . . ?
C8 C7 C9 121.0(3) . . ?
C2 C8 C7 121.6(3) . . ?
C2 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C10 C9 C7 121.4(3) . . ?
C13 C9 C7 122.6(3) . . ?
C13 C9 C10 116.0(3) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.5(4) . . ?
C11 C10 H10 119.3 . . ?
N1 C11 C10 120.4(4) . . ?
N1 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
N1 C12 H12 119.8 . . ?
N1 C12 C13 120.4(4) . . ?
C13 C12 H12 119.8 . . ?
C9 C13 H13 119.5 . . ?
C12 C13 C9 120.9(4) . . ?
C12 C13 H13 119.5 . . ?
N1 C14 H14A 109.1 . . ?
N1 C14 H14B 109.1 . . ?
N1 C14 C15 112.5(3) . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C16 C15 C14 122.3(4) . . ?
C20 C15 C14 118.4(3) . . ?
C20 C15 C16 119.2(4) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.7(4) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 120.9(4) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.5(4) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C21 120.4(4) . . ?
C20 C19 C18 119.4(4) . . ?
C20 C19 C21 120.2(3) . . ?
C15 C20 C19 121.3(4) . . ?
C15 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
O5 C21 O6 123.7(4) . . ?
O5 C21 C19 118.3(4) . . ?
O6 C21 C19 118.0(4) . . ?
H11A O11 H11B 104.5 . . ?
H12A O12 H12B 104.5 . . ?

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
Mn1 O1 C1 O2 29.1(7) . . . . ?
Mn1 O1 C1 C2 -150.3(3) . . . . ?
Mn1 O6 C21 O5 -85.7(5) 1_554 . . . ?
Mn1 O6 C21 C19 94.7(4) 1_554 . . . ?
O1 C1 C2 C3 178.5(3) . . . . ?
O1 C1 C2 C8 2.1(6) . . . . ?
O2 C1 C2 C3 -0.9(6) . . . . ?
O2 C1 C2 C8 -177.3(4) . . . . ?
N1 C12 C13 C9 0.9(6) . . . . ?
N1 C14 C15 C16 -30.1(5) . . . . ?
N1 C14 C15 C20 152.5(3) . . . . ?
C1 C2 C3 C4 -176.1(4) . . . . ?
C1 C2 C8 C7 177.4(4) . . . . ?
C2 C3 C4 C5 177.7(3) . . . . ?
C2 C3 C4 C6 -0.6(5) . . . . ?
C3 C2 C8 C7 1.0(6) . . . . ?
C3 C4 C5 O3 9.6(5) . . . . ?
C3 C4 C5 O4 -169.8(3) . . . . ?
C3 C4 C6 C7 -0.4(5) . . . . ?
C4 C6 C7 C8 1.6(5) . . . . ?
C4 C6 C7 C9 -179.5(3) . . . . ?
C5 C4 C6 C7 -178.7(3) . . . . ?
C6 C4 C5 O3 -172.2(3) . . . . ?
C6 C4 C5 O4 8.4(5) . . . . ?
C6 C7 C8 C2 -1.9(5) . . . . ?
C6 C7 C9 C10 170.7(3) . . . . ?
C6 C7 C9 C13 -9.7(5) . . . . ?
C7 C9 C10 C11 179.9(3) . . . . ?
C7 C9 C13 C12 179.6(4) . . . . ?
C8 C2 C3 C4 0.3(6) . . . . ?
C8 C7 C9 C10 -10.4(5) . . . . ?
C8 C7 C9 C13 169.2(4) . . . . ?
C9 C7 C8 C2 179.1(3) . . . . ?
C9 C10 C11 N1 0.1(6) . . . . ?
C10 C9 C13 C12 -0.8(6) . . . . ?
C11 N1 C12 C13 -0.5(6) . . . . ?
C11 N1 C14 C15 98.5(4) . . . . ?
C12 N1 C11 C10 -0.1(6) . . . . ?
C12 N1 C14 C15 -79.7(5) . . . . ?
C13 C9 C10 C11 0.3(6) . . . . ?
C14 N1 C11 C10 -178.2(3) . . . . ?
C14 N1 C12 C13 177.6(4) . . . . ?
C14 C15 C16 C17 -176.6(4) . . . . ?
C14 C15 C20 C19 177.1(3) . . . . ?
C15 C16 C17 C18 -0.6(7) . . . . ?
C16 C15 C20 C19 -0.4(6) . . . . ?
C16 C17 C18 C19 -0.1(6) . . . . ?
C17 C18 C19 C20 0.5(6) . . . . ?
C17 C18 C19 C21 -179.6(4) . . . . ?
C18 C19 C20 C15 -0.2(6) . . . . ?
C18 C19 C21 O5 172.6(3) . . . . ?
C18 C19 C21 O6 -7.8(5) . . . . ?
C20 C15 C16 C17 0.9(6) . . . . ?
C20 C19 C21 O5 -7.5(5) . . . . ?
C20 C19 C21 O6 172.2(3) . . . . ?
C21 C19 C20 C15 179.8(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.020 0.500 0.000 231.4 73.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
