# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1560780'
_audit_update_record             
;
2018-06-19 deposited with the CCDC.
2018-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H34 Co2 N8 O12, H2 O'
_chemical_formula_sum            'C47 H36 Co2 N8 O13'
_chemical_formula_weight         1038.70

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

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

_cell_length_a                   12.0843(6)
_cell_length_b                   19.0920(9)
_cell_length_c                   20.1439(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.114(2)
_cell_angle_gamma                90
_cell_volume                     4646.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.33
_cell_measurement_theta_min      3.37

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_F_000             2128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.789
_shelx_estimated_absorpt_T_min   0.764
_shelx_estimated_absorpt_T_max   0.858
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0893 before and 0.0722 after correction.
The Ratio of minimum to maximum transmission is 0.8334.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34737
_diffrn_reflns_av_unetI/netI     0.0854
_diffrn_reflns_av_R_equivalents  0.0883
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.372
_diffrn_reflns_theta_max         27.539
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             10416
_reflns_number_gt                7373
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.947
_reflns_Friedel_fraction_max     0.946
_reflns_Friedel_fraction_full    0.962

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0314P)²+13.2115P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2685 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.025(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10416
_refine_ls_number_parameters     631
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0656
_refine_ls_wR_factor_ref         0.1294
_refine_ls_wR_factor_gt          0.1122
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.75761(7) 0.60399(5) 0.71775(5) 0.0323(2) Uani 1 1 d . . . . .
Co2 Co 0.09767(8) 0.50189(5) 0.94633(5) 0.0363(3) Uani 1 1 d . . . . .
O1 O 0.6202(4) 0.5392(3) 0.7291(3) 0.0366(12) Uani 1 1 d . . . . .
O2 O 0.4921(5) 0.6172(3) 0.7580(3) 0.0489(15) Uani 1 1 d . . . . .
O3 O 0.1526(8) 0.3862(4) 0.8513(5) 0.107(3) Uani 1 1 d . . . . .
O4 O 0.6757(5) 0.6875(3) 0.7696(3) 0.0464(14) Uani 1 1 d . . . . .
H4A H 0.617771 0.662380 0.771245 0.070 Uiso 1 1 d R U . . .
H4B H 0.674361 0.709440 0.732856 0.070 Uiso 1 1 d R U . . .
O5 O 0.5523(7) 0.3342(3) 0.4678(3) 0.072(2) Uani 1 1 d . . . . .
H5 H 0.576564 0.306871 0.438112 0.108 Uiso 1 1 d R U . . .
O6 O 0.6287(7) 0.4141(4) 0.4049(4) 0.081(2) Uani 1 1 d . . . . .
O7 O 0.6902(4) 0.6346(3) 0.6265(2) 0.0370(12) Uani 1 1 d . . . . .
O8 O 0.6449(6) 0.7443(3) 0.6544(3) 0.0558(17) Uani 1 1 d . . . . .
O9 O 0.5836(5) 0.9046(3) 0.4821(3) 0.0502(15) Uani 1 1 d . . . . .
O10 O 0.4840(5) 0.8807(3) 0.3923(3) 0.0549(17) Uani 1 1 d . . . . .
O11 O 0.8049(5) 0.5701(3) 0.8185(3) 0.0499(15) Uani 1 1 d . . . . .
H11A H 0.749195 0.574086 0.843387 0.075 Uiso 1 1 d R U . . .
H11B H 0.861655 0.584866 0.839767 0.075 Uiso 1 1 d R U . . .
O12 O 0.1898(6) 0.4964(4) 0.8698(3) 0.074(2) Uani 1 1 d . . . . .
O13 O 0.6576(8) 0.7519(4) 0.8904(3) 0.095(3) Uani 1 1 d . . . . .
H13A H 0.662628 0.729011 0.854429 0.143 Uiso 1 1 d R U . . .
H13B H 0.655088 0.795251 0.881049 0.143 Uiso 1 1 d R U . . .
N1 N -0.0465(6) 0.4509(4) 0.9428(3) 0.0422(17) Uani 1 1 d . . . . .
N2 N -0.1791(5) 0.3841(4) 0.9035(3) 0.0488(18) Uani 1 1 d . . . . .
N3 N -0.4647(5) 0.2400(4) 0.7298(3) 0.0422(16) Uani 1 1 d . . . . .
N4 N -0.6021(5) 0.1701(3) 0.7045(3) 0.0367(15) Uani 1 1 d . . . . .
N5 N 0.6735(5) 0.0493(3) 0.5233(3) 0.0438(17) Uani 1 1 d . . . . .
N6 N 0.7355(5) 0.1358(3) 0.5842(3) 0.0401(15) Uani 1 1 d . . . . .
N7 N 0.8706(5) 0.4052(3) 0.6587(3) 0.0417(16) Uani 1 1 d . . . . .
N8 N 0.8454(5) 0.5167(3) 0.6843(3) 0.0384(15) Uani 1 1 d . . . . .
C1 C 0.5208(6) 0.5583(4) 0.7395(3) 0.0345(17) Uani 1 1 d . . . . .
C2 C 0.4324(6) 0.5041(4) 0.7302(4) 0.0336(16) Uani 1 1 d . . . . .
C3 C 0.3631(7) 0.4942(5) 0.7831(4) 0.045(2) Uani 1 1 d . . . . .
H3 H 0.370385 0.523332 0.819988 0.054 Uiso 1 1 calc R U . . .
C4 C 0.2832(7) 0.4423(4) 0.7829(4) 0.0424(19) Uani 1 1 d . . . . .
C5 C 0.2033(7) 0.4392(5) 0.8395(5) 0.053(2) Uani 1 1 d . . . . .
C6 C 0.2750(7) 0.3977(4) 0.7288(5) 0.045(2) Uani 1 1 d . . . . .
H6 H 0.226041 0.360069 0.729078 0.054 Uiso 1 1 calc R U . . .
C7 C 0.3407(7) 0.4097(4) 0.6744(4) 0.0395(19) Uani 1 1 d . . . . .
H7 H 0.332675 0.380795 0.637408 0.047 Uiso 1 1 calc R U . . .
C8 C 0.4172(6) 0.4628(4) 0.6731(3) 0.0317(16) Uani 1 1 d . . . . .
C9 C 0.4712(6) 0.4824(4) 0.6098(3) 0.0319(17) Uani 1 1 d . . . . .
C10 C 0.5010(6) 0.4319(4) 0.5633(4) 0.0383(18) Uani 1 1 d . . . . .
H10 H 0.491902 0.384579 0.572904 0.046 Uiso 1 1 calc R U . . .
C11 C 0.5444(7) 0.4519(4) 0.5028(4) 0.0390(19) Uani 1 1 d . . . . .
C12 C 0.5797(8) 0.3988(5) 0.4536(4) 0.049(2) Uani 1 1 d . . . . .
C13 C 0.5549(7) 0.5215(4) 0.4872(4) 0.0394(19) Uani 1 1 d . . . . .
H13 H 0.581486 0.534044 0.445837 0.047 Uiso 1 1 calc R U . . .
C14 C 0.4845(6) 0.5521(4) 0.5931(3) 0.0304(16) Uani 1 1 d . . . . .
H14 H 0.464767 0.586174 0.623735 0.037 Uiso 1 1 calc R U . . .
C15 C 0.5265(6) 0.5737(4) 0.5319(4) 0.0340(17) Uani 1 1 d . . . . .
C16 C 0.5292(6) 0.6488(4) 0.5133(3) 0.0324(17) Uani 1 1 d . . . . .
C17 C 0.4753(7) 0.6683(4) 0.4535(4) 0.0411(19) Uani 1 1 d . . . . .
H17 H 0.441383 0.633709 0.427717 0.049 Uiso 1 1 calc R U . . .
C18 C 0.4710(7) 0.7361(4) 0.4322(4) 0.041(2) Uani 1 1 d . . . . .
H18 H 0.432982 0.747254 0.393002 0.049 Uiso 1 1 calc R U . . .
C19 C 0.5239(7) 0.7889(4) 0.4692(4) 0.0359(17) Uani 1 1 d . . . . .
C20 C 0.5277(7) 0.8623(4) 0.4460(4) 0.0403(19) Uani 1 1 d . . . . .
C21 C 0.5747(6) 0.7704(4) 0.5280(4) 0.0339(17) Uani 1 1 d . . . . .
H21 H 0.608372 0.805407 0.553399 0.041 Uiso 1 1 calc R U . . .
C22 C 0.5787(6) 0.7026(4) 0.5517(3) 0.0324(16) Uani 1 1 d . . . . .
C23 C 0.6417(7) 0.6923(4) 0.6167(4) 0.0361(18) Uani 1 1 d . . . . .
C24 C -0.1030(8) 0.4230(6) 0.9946(5) 0.069(3) Uani 1 1 d . . . . .
H24 H -0.087343 0.431326 1.039321 0.082 Uiso 1 1 calc R U . . .
C25 C -0.1841(9) 0.3819(6) 0.9713(5) 0.076(4) Uani 1 1 d . . . . .
H25 H -0.234409 0.356726 0.996255 0.092 Uiso 1 1 calc R U . . .
C26 C -0.0960(7) 0.4261(4) 0.8893(4) 0.044(2) Uani 1 1 d . . . . .
H26 H -0.075071 0.436876 0.846287 0.053 Uiso 1 1 calc R U . . .
C27 C -0.2490(7) 0.3469(5) 0.8579(4) 0.047(2) Uani 1 1 d . . . . .
C28 C -0.3068(8) 0.3844(5) 0.8090(5) 0.053(2) Uani 1 1 d . . . . .
H28 H -0.298809 0.432729 0.805364 0.063 Uiso 1 1 calc R U . . .
C29 C -0.3764(7) 0.3479(5) 0.7659(4) 0.051(2) Uani 1 1 d . . . . .
H29 H -0.416270 0.371834 0.733128 0.062 Uiso 1 1 calc R U . . .
C30 C -0.2573(8) 0.2765(5) 0.8619(5) 0.061(3) Uani 1 1 d . . . . .
H30 H -0.216898 0.252538 0.894484 0.073 Uiso 1 1 calc R U . . .
C31 C -0.3256(8) 0.2393(5) 0.8179(5) 0.057(2) Uani 1 1 d . . . . .
H31 H -0.329984 0.190709 0.819718 0.068 Uiso 1 1 calc R U . . .
C32 C -0.3866(7) 0.2773(5) 0.7715(4) 0.045(2) Uani 1 1 d . . . . .
C33 C -0.4867(7) 0.2483(5) 0.6633(4) 0.048(2) Uani 1 1 d . . . . .
H33 H -0.450521 0.277611 0.633897 0.057 Uiso 1 1 calc R U . . .
C34 C -0.5366(7) 0.1920(4) 0.7518(4) 0.045(2) Uani 1 1 d . . . . .
H34 H -0.539126 0.176399 0.795480 0.054 Uiso 1 1 calc R U . . .
C35 C -0.5713(7) 0.2054(4) 0.6497(4) 0.046(2) Uani 1 1 d . . . . .
H35 H -0.604697 0.200394 0.607939 0.056 Uiso 1 1 calc R U . . .
C36 C 0.6684(8) 0.0302(5) 0.5896(5) 0.054(2) Uani 1 1 d . . . . .
H36 H 0.642517 -0.012239 0.605668 0.064 Uiso 1 1 calc R U . . .
C37 C 0.7074(8) 0.0837(5) 0.6267(5) 0.054(2) Uani 1 1 d . . . . .
H37 H 0.713920 0.084905 0.672782 0.065 Uiso 1 1 calc R U . . .
C38 C 0.7145(7) 0.1118(4) 0.5228(4) 0.044(2) Uani 1 1 d . . . . .
H38 H 0.727880 0.137056 0.484285 0.052 Uiso 1 1 calc R U . . .
C39 C 0.7758(6) 0.2034(4) 0.6011(4) 0.0396(18) Uani 1 1 d . . . . .
C40 C 0.8314(7) 0.2136(4) 0.6617(4) 0.046(2) Uani 1 1 d . . . . .
H40 H 0.845580 0.176007 0.689959 0.056 Uiso 1 1 calc R U . . .
C41 C 0.8652(7) 0.2804(5) 0.6791(4) 0.047(2) Uani 1 1 d . . . . .
H41 H 0.902864 0.287724 0.719172 0.056 Uiso 1 1 calc R U . . .
C42 C 0.8435(7) 0.3362(4) 0.6375(4) 0.0427(19) Uani 1 1 d . . . . .
C43 C 0.7910(7) 0.3256(4) 0.5772(4) 0.048(2) Uani 1 1 d . . . . .
H43 H 0.778276 0.363305 0.548810 0.058 Uiso 1 1 calc R U . . .
C44 C 0.7573(8) 0.2596(4) 0.5587(4) 0.048(2) Uani 1 1 d . . . . .
H44 H 0.722150 0.252628 0.517742 0.058 Uiso 1 1 calc R U . . .
C45 C 0.9643(7) 0.4268(5) 0.6912(5) 0.055(2) Uani 1 1 d . . . . .
H45 H 1.026835 0.399911 0.700689 0.066 Uiso 1 1 calc R U . . .
C46 C 0.9493(7) 0.4942(5) 0.7068(5) 0.056(2) Uani 1 1 d . . . . .
H46 H 1.000749 0.522019 0.729424 0.067 Uiso 1 1 calc R U . . .
C47 C 0.8021(7) 0.4609(4) 0.6561(4) 0.0418(19) Uani 1 1 d . . . . .
H47 H 0.731881 0.459836 0.636470 0.050 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
Co1 O7 2.080(5) . ?
Co1 O1 2.087(5) . ?
Co1 N8 2.095(6) . ?
Co1 N4 2.135(6) 3_655 ?
Co1 O4 2.158(6) . ?
Co1 O11 2.196(5) . ?
Co2 O12 1.923(6) . ?
Co2 O9 1.933(5) 4_465 ?
Co2 N1 1.996(7) . ?
Co2 N5 2.035(7) 4_455 ?
O1 C1 1.277(9) . ?
O2 C1 1.236(9) . ?
O3 C5 1.210(11) . ?
O4 H4A 0.8500 . ?
O4 H4B 0.8499 . ?
O5 C12 1.311(10) . ?
O5 H5 0.8499 . ?
O6 C12 1.192(11) . ?
O7 C23 1.260(9) . ?
O8 C23 1.250(9) . ?
O9 C20 1.273(9) . ?
O10 C20 1.245(9) . ?
O11 H11A 0.8500 . ?
O11 H11B 0.8499 . ?
O12 C5 1.261(11) . ?
O13 H13A 0.8499 . ?
O13 H13B 0.8500 . ?
N1 C26 1.311(10) . ?
N1 C24 1.367(11) . ?
N2 C26 1.321(10) . ?
N2 C25 1.369(11) . ?
N2 C27 1.425(10) . ?
N3 C34 1.344(10) . ?
N3 C33 1.371(10) . ?
N3 C32 1.438(10) . ?
N4 C34 1.296(9) . ?
N4 C35 1.352(10) . ?
N5 C38 1.292(10) . ?
N5 C36 1.386(11) . ?
N6 C38 1.339(10) . ?
N6 C37 1.359(10) . ?
N6 C39 1.418(10) . ?
N7 C47 1.348(10) . ?
N7 C45 1.362(10) . ?
N7 C42 1.421(10) . ?
N8 C47 1.311(10) . ?
N8 C46 1.395(10) . ?
C1 C2 1.497(10) . ?
C2 C3 1.381(10) . ?
C2 C8 1.403(10) . ?
C3 C4 1.385(11) . ?
C3 H3 0.9300 . ?
C4 C6 1.384(12) . ?
C4 C5 1.510(12) . ?
C6 C7 1.386(12) . ?
C6 H6 0.9300 . ?
C7 C8 1.373(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.491(10) . ?
C9 C14 1.384(10) . ?
C9 C10 1.396(10) . ?
C10 C11 1.390(11) . ?
C10 H10 0.9300 . ?
C11 C13 1.372(11) . ?
C11 C12 1.488(11) . ?
C13 C15 1.391(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.405(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.483(10) . ?
C16 C17 1.407(10) . ?
C16 C22 1.411(10) . ?
C17 C18 1.366(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.400(11) . ?
C18 H18 0.9300 . ?
C19 C21 1.372(10) . ?
C19 C20 1.478(11) . ?
C21 C22 1.380(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.515(10) . ?
C24 C25 1.333(13) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C30 1.351(12) . ?
C27 C28 1.395(12) . ?
C28 C29 1.384(12) . ?
C28 H28 0.9300 . ?
C29 C32 1.359(12) . ?
C29 H29 0.9300 . ?
C30 C31 1.394(12) . ?
C30 H30 0.9300 . ?
C31 C32 1.386(12) . ?
C31 H31 0.9300 . ?
C33 C35 1.334(11) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.346(12) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C44 1.387(11) . ?
C39 C40 1.397(11) . ?
C40 C41 1.382(11) . ?
C40 H40 0.9300 . ?
C41 C42 1.376(12) . ?
C41 H41 0.9300 . ?
C42 C43 1.375(11) . ?
C43 C44 1.374(11) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.338(12) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Co1 O1 88.0(2) . . ?
O7 Co1 N8 97.6(2) . . ?
O1 Co1 N8 88.4(2) . . ?
O7 Co1 N4 91.2(2) . 3_655 ?
O1 Co1 N4 179.1(2) . 3_655 ?
N8 Co1 N4 91.3(3) . 3_655 ?
O7 Co1 O4 92.5(2) . . ?
O1 Co1 O4 90.7(2) . . ?
N8 Co1 O4 169.8(2) . . ?
N4 Co1 O4 89.8(2) 3_655 . ?
O7 Co1 O11 172.0(2) . . ?
O1 Co1 O11 85.2(2) . . ?
N8 Co1 O11 86.5(2) . . ?
N4 Co1 O11 95.6(2) 3_655 . ?
O4 Co1 O11 83.3(2) . . ?
O12 Co2 O9 113.9(3) . 4_465 ?
O12 Co2 N1 117.6(3) . . ?
O9 Co2 N1 112.4(3) 4_465 . ?
O12 Co2 N5 109.0(3) . 4_455 ?
O9 Co2 N5 101.6(3) 4_465 4_455 ?
N1 Co2 N5 99.9(3) . 4_455 ?
C1 O1 Co1 127.0(5) . . ?
Co1 O4 H4A 89.3 . . ?
Co1 O4 H4B 86.7 . . ?
H4A O4 H4B 108.1 . . ?
C12 O5 H5 109.3 . . ?
C23 O7 Co1 123.9(5) . . ?
C20 O9 Co2 115.1(5) . 4_564 ?
Co1 O11 H11A 108.9 . . ?
Co1 O11 H11B 124.1 . . ?
H11A O11 H11B 108.3 . . ?
C5 O12 Co2 121.1(6) . . ?
H13A O13 H13B 108.2 . . ?
C26 N1 C24 105.1(7) . . ?
C26 N1 Co2 126.1(5) . . ?
C24 N1 Co2 127.7(6) . . ?
C26 N2 C25 106.4(7) . . ?
C26 N2 C27 127.3(7) . . ?
C25 N2 C27 126.3(7) . . ?
C34 N3 C33 106.6(7) . . ?
C34 N3 C32 124.5(7) . . ?
C33 N3 C32 128.7(7) . . ?
C34 N4 C35 105.5(7) . . ?
C34 N4 Co1 125.0(5) . 3_345 ?
C35 N4 Co1 129.0(5) . 3_345 ?
C38 N5 C36 105.9(7) . . ?
C38 N5 Co2 127.1(6) . 4_554 ?
C36 N5 Co2 125.5(6) . 4_554 ?
C38 N6 C37 106.7(7) . . ?
C38 N6 C39 126.2(7) . . ?
C37 N6 C39 127.1(7) . . ?
C47 N7 C45 106.5(7) . . ?
C47 N7 C42 125.6(7) . . ?
C45 N7 C42 127.6(7) . . ?
C47 N8 C46 103.9(7) . . ?
C47 N8 Co1 125.9(5) . . ?
C46 N8 Co1 126.8(5) . . ?
O2 C1 O1 125.5(7) . . ?
O2 C1 C2 117.6(7) . . ?
O1 C1 C2 117.0(7) . . ?
C3 C2 C8 119.0(7) . . ?
C3 C2 C1 116.1(7) . . ?
C8 C2 C1 124.9(6) . . ?
C2 C3 C4 121.9(8) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C6 C4 C3 118.9(7) . . ?
C6 C4 C5 122.3(8) . . ?
C3 C4 C5 118.7(8) . . ?
O3 C5 O12 124.0(8) . . ?
O3 C5 C4 120.9(9) . . ?
O12 C5 C4 115.0(8) . . ?
C4 C6 C7 119.2(7) . . ?
C4 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C8 C7 C6 122.2(8) . . ?
C8 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C7 C8 C2 118.5(7) . . ?
C7 C8 C9 120.4(7) . . ?
C2 C8 C9 120.6(6) . . ?
C14 C9 C10 118.0(7) . . ?
C14 C9 C8 120.2(6) . . ?
C10 C9 C8 121.6(6) . . ?
C11 C10 C9 120.3(7) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C13 C11 C10 120.4(7) . . ?
C13 C11 C12 118.6(7) . . ?
C10 C11 C12 121.0(7) . . ?
O6 C12 O5 122.9(8) . . ?
O6 C12 C11 122.3(9) . . ?
O5 C12 C11 114.8(8) . . ?
C11 C13 C15 121.3(7) . . ?
C11 C13 H13 119.3 . . ?
C15 C13 H13 119.3 . . ?
C9 C14 C15 122.8(7) . . ?
C9 C14 H14 118.6 . . ?
C15 C14 H14 118.6 . . ?
C13 C15 C14 117.2(7) . . ?
C13 C15 C16 121.5(7) . . ?
C14 C15 C16 121.1(7) . . ?
C17 C16 C22 117.5(7) . . ?
C17 C16 C15 117.4(7) . . ?
C22 C16 C15 125.1(6) . . ?
C18 C17 C16 122.3(7) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C17 C18 C19 120.1(7) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C21 C19 C18 117.8(7) . . ?
C21 C19 C20 120.1(7) . . ?
C18 C19 C20 122.1(7) . . ?
O10 C20 O9 121.9(7) . . ?
O10 C20 C19 121.8(7) . . ?
O9 C20 C19 116.2(7) . . ?
C19 C21 C22 123.5(7) . . ?
C19 C21 H21 118.2 . . ?
C22 C21 H21 118.2 . . ?
C21 C22 C16 118.8(6) . . ?
C21 C22 C23 115.7(6) . . ?
C16 C22 C23 125.5(7) . . ?
O8 C23 O7 126.1(7) . . ?
O8 C23 C22 115.5(7) . . ?
O7 C23 C22 118.3(7) . . ?
C25 C24 N1 109.6(8) . . ?
C25 C24 H24 125.2 . . ?
N1 C24 H24 125.2 . . ?
C24 C25 N2 106.7(8) . . ?
C24 C25 H25 126.6 . . ?
N2 C25 H25 126.6 . . ?
N1 C26 N2 112.2(7) . . ?
N1 C26 H26 123.9 . . ?
N2 C26 H26 123.9 . . ?
C30 C27 C28 121.1(8) . . ?
C30 C27 N2 120.0(8) . . ?
C28 C27 N2 118.8(8) . . ?
C29 C28 C27 118.3(8) . . ?
C29 C28 H28 120.9 . . ?
C27 C28 H28 120.9 . . ?
C32 C29 C28 120.2(8) . . ?
C32 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C27 C30 C31 120.8(9) . . ?
C27 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C32 C31 C30 117.7(8) . . ?
C32 C31 H31 121.2 . . ?
C30 C31 H31 121.2 . . ?
C29 C32 C31 121.7(8) . . ?
C29 C32 N3 120.2(8) . . ?
C31 C32 N3 118.0(7) . . ?
C35 C33 N3 105.3(7) . . ?
C35 C33 H33 127.4 . . ?
N3 C33 H33 127.4 . . ?
N4 C34 N3 111.5(7) . . ?
N4 C34 H34 124.2 . . ?
N3 C34 H34 124.2 . . ?
C33 C35 N4 111.1(7) . . ?
C33 C35 H35 124.5 . . ?
N4 C35 H35 124.5 . . ?
C37 C36 N5 108.4(8) . . ?
C37 C36 H36 125.8 . . ?
N5 C36 H36 125.8 . . ?
C36 C37 N6 107.1(8) . . ?
C36 C37 H37 126.5 . . ?
N6 C37 H37 126.5 . . ?
N5 C38 N6 112.0(8) . . ?
N5 C38 H38 124.0 . . ?
N6 C38 H38 124.0 . . ?
C44 C39 C40 119.9(8) . . ?
C44 C39 N6 120.5(7) . . ?
C40 C39 N6 119.6(7) . . ?
C41 C40 C39 119.0(8) . . ?
C41 C40 H40 120.5 . . ?
C39 C40 H40 120.5 . . ?
C42 C41 C40 120.5(8) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C43 C42 C41 120.2(8) . . ?
C43 C42 N7 120.1(7) . . ?
C41 C42 N7 119.6(7) . . ?
C44 C43 C42 120.2(8) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C39 120.0(8) . . ?
C43 C44 H44 120.0 . . ?
C39 C44 H44 120.0 . . ?
C46 C45 N7 106.8(8) . . ?
C46 C45 H45 126.6 . . ?
N7 C45 H45 126.6 . . ?
C45 C46 N8 110.2(8) . . ?
C45 C46 H46 124.9 . . ?
N8 C46 H46 124.9 . . ?
N8 C47 N7 112.7(7) . . ?
N8 C47 H47 123.7 . . ?
N7 C47 H47 123.7 . . ?

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
Co1 O1 C1 O2 -15.6(11) . . . . ?
Co1 O1 C1 C2 166.1(4) . . . . ?
O2 C1 C2 C3 -52.1(10) . . . . ?
O1 C1 C2 C3 126.4(8) . . . . ?
O2 C1 C2 C8 129.2(8) . . . . ?
O1 C1 C2 C8 -52.3(10) . . . . ?
C8 C2 C3 C4 3.6(12) . . . . ?
C1 C2 C3 C4 -175.2(7) . . . . ?
C2 C3 C4 C6 2.1(12) . . . . ?
C2 C3 C4 C5 -174.1(8) . . . . ?
Co2 O12 C5 O3 7.5(15) . . . . ?
Co2 O12 C5 C4 -176.6(6) . . . . ?
C6 C4 C5 O3 23.7(15) . . . . ?
C3 C4 C5 O3 -160.3(10) . . . . ?
C6 C4 C5 O12 -152.3(9) . . . . ?
C3 C4 C5 O12 23.7(13) . . . . ?
C3 C4 C6 C7 -5.2(12) . . . . ?
C5 C4 C6 C7 170.8(8) . . . . ?
C4 C6 C7 C8 2.7(12) . . . . ?
C6 C7 C8 C2 2.9(12) . . . . ?
C6 C7 C8 C9 -168.7(7) . . . . ?
C3 C2 C8 C7 -6.0(11) . . . . ?
C1 C2 C8 C7 172.7(7) . . . . ?
C3 C2 C8 C9 165.6(7) . . . . ?
C1 C2 C8 C9 -15.7(11) . . . . ?
C7 C8 C9 C14 136.7(8) . . . . ?
C2 C8 C9 C14 -34.8(10) . . . . ?
C7 C8 C9 C10 -37.9(10) . . . . ?
C2 C8 C9 C10 150.7(7) . . . . ?
C14 C9 C10 C11 1.0(11) . . . . ?
C8 C9 C10 C11 175.7(7) . . . . ?
C9 C10 C11 C13 -2.2(12) . . . . ?
C9 C10 C11 C12 178.2(7) . . . . ?
C13 C11 C12 O6 9.2(14) . . . . ?
C10 C11 C12 O6 -171.1(9) . . . . ?
C13 C11 C12 O5 -170.4(8) . . . . ?
C10 C11 C12 O5 9.2(12) . . . . ?
C10 C11 C13 C15 2.3(13) . . . . ?
C12 C11 C13 C15 -178.0(8) . . . . ?
C10 C9 C14 C15 0.0(11) . . . . ?
C8 C9 C14 C15 -174.8(7) . . . . ?
C11 C13 C15 C14 -1.3(12) . . . . ?
C11 C13 C15 C16 -175.0(8) . . . . ?
C9 C14 C15 C13 0.2(11) . . . . ?
C9 C14 C15 C16 173.9(7) . . . . ?
C13 C15 C16 C17 49.8(10) . . . . ?
C14 C15 C16 C17 -123.7(8) . . . . ?
C13 C15 C16 C22 -132.2(8) . . . . ?
C14 C15 C16 C22 54.3(11) . . . . ?
C22 C16 C17 C18 0.7(12) . . . . ?
C15 C16 C17 C18 178.9(8) . . . . ?
C16 C17 C18 C19 1.7(13) . . . . ?
C17 C18 C19 C21 -2.8(12) . . . . ?
C17 C18 C19 C20 176.0(8) . . . . ?
Co2 O9 C20 O10 -1.3(11) 4_564 . . . ?
Co2 O9 C20 C19 174.8(5) 4_564 . . . ?
C21 C19 C20 O10 178.8(8) . . . . ?
C18 C19 C20 O10 0.0(13) . . . . ?
C21 C19 C20 O9 2.7(11) . . . . ?
C18 C19 C20 O9 -176.1(8) . . . . ?
C18 C19 C21 C22 1.6(12) . . . . ?
C20 C19 C21 C22 -177.2(8) . . . . ?
C19 C21 C22 C16 0.8(12) . . . . ?
C19 C21 C22 C23 178.2(7) . . . . ?
C17 C16 C22 C21 -1.9(11) . . . . ?
C15 C16 C22 C21 -179.9(7) . . . . ?
C17 C16 C22 C23 -179.1(7) . . . . ?
C15 C16 C22 C23 2.9(12) . . . . ?
Co1 O7 C23 O8 14.8(11) . . . . ?
Co1 O7 C23 C22 -169.2(5) . . . . ?
C21 C22 C23 O8 27.4(10) . . . . ?
C16 C22 C23 O8 -155.4(8) . . . . ?
C21 C22 C23 O7 -149.1(7) . . . . ?
C16 C22 C23 O7 28.1(11) . . . . ?
C26 N1 C24 C25 0.5(13) . . . . ?
Co2 N1 C24 C25 -168.3(8) . . . . ?
N1 C24 C25 N2 -0.2(14) . . . . ?
C26 N2 C25 C24 -0.1(13) . . . . ?
C27 N2 C25 C24 178.8(9) . . . . ?
C24 N1 C26 N2 -0.6(11) . . . . ?
Co2 N1 C26 N2 168.4(6) . . . . ?
C25 N2 C26 N1 0.5(11) . . . . ?
C27 N2 C26 N1 -178.4(8) . . . . ?
C26 N2 C27 C30 122.7(11) . . . . ?
C25 N2 C27 C30 -56.0(14) . . . . ?
C26 N2 C27 C28 -56.5(13) . . . . ?
C25 N2 C27 C28 124.8(11) . . . . ?
C30 C27 C28 C29 2.3(15) . . . . ?
N2 C27 C28 C29 -178.5(8) . . . . ?
C27 C28 C29 C32 -0.5(15) . . . . ?
C28 C27 C30 C31 -1.1(16) . . . . ?
N2 C27 C30 C31 179.7(9) . . . . ?
C27 C30 C31 C32 -1.8(15) . . . . ?
C28 C29 C32 C31 -2.5(15) . . . . ?
C28 C29 C32 N3 175.6(8) . . . . ?
C30 C31 C32 C29 3.7(15) . . . . ?
C30 C31 C32 N3 -174.5(8) . . . . ?
C34 N3 C32 C29 -132.3(10) . . . . ?
C33 N3 C32 C29 42.9(13) . . . . ?
C34 N3 C32 C31 46.0(12) . . . . ?
C33 N3 C32 C31 -138.9(9) . . . . ?
C34 N3 C33 C35 0.7(10) . . . . ?
C32 N3 C33 C35 -175.2(8) . . . . ?
C35 N4 C34 N3 0.0(10) . . . . ?
Co1 N4 C34 N3 -171.8(5) 3_345 . . . ?
C33 N3 C34 N4 -0.4(10) . . . . ?
C32 N3 C34 N4 175.6(8) . . . . ?
N3 C33 C35 N4 -0.7(10) . . . . ?
C34 N4 C35 C33 0.5(10) . . . . ?
Co1 N4 C35 C33 171.8(6) 3_345 . . . ?
C38 N5 C36 C37 0.2(10) . . . . ?
Co2 N5 C36 C37 -166.8(6) 4_554 . . . ?
N5 C36 C37 N6 0.5(10) . . . . ?
C38 N6 C37 C36 -1.0(10) . . . . ?
C39 N6 C37 C36 177.0(7) . . . . ?
C36 N5 C38 N6 -0.9(9) . . . . ?
Co2 N5 C38 N6 165.8(5) 4_554 . . . ?
C37 N6 C38 N5 1.2(10) . . . . ?
C39 N6 C38 N5 -176.9(7) . . . . ?
C38 N6 C39 C44 25.4(12) . . . . ?
C37 N6 C39 C44 -152.3(9) . . . . ?
C38 N6 C39 C40 -156.5(8) . . . . ?
C37 N6 C39 C40 25.8(12) . . . . ?
C44 C39 C40 C41 1.4(13) . . . . ?
N6 C39 C40 C41 -176.7(8) . . . . ?
C39 C40 C41 C42 0.5(13) . . . . ?
C40 C41 C42 C43 -2.1(13) . . . . ?
C40 C41 C42 N7 174.8(8) . . . . ?
C47 N7 C42 C43 46.7(12) . . . . ?
C45 N7 C42 C43 -140.4(9) . . . . ?
C47 N7 C42 C41 -130.2(9) . . . . ?
C45 N7 C42 C41 42.7(12) . . . . ?
C41 C42 C43 C44 1.7(13) . . . . ?
N7 C42 C43 C44 -175.2(8) . . . . ?
C42 C43 C44 C39 0.3(14) . . . . ?
C40 C39 C44 C43 -1.8(13) . . . . ?
N6 C39 C44 C43 176.2(8) . . . . ?
C47 N7 C45 C46 0.0(10) . . . . ?
C42 N7 C45 C46 -174.0(8) . . . . ?
N7 C45 C46 N8 -0.2(11) . . . . ?
C47 N8 C46 C45 0.3(10) . . . . ?
Co1 N8 C46 C45 160.0(7) . . . . ?
C46 N8 C47 N7 -0.3(9) . . . . ?
Co1 N8 C47 N7 -160.3(5) . . . . ?
C45 N7 C47 N8 0.2(10) . . . . ?
C42 N7 C47 N8 174.4(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O4 H4A O1 0.85 2.50 3.020(7) 120.2 . yes
O4 H4A O2 0.85 1.76 2.600(8) 168.1 . yes
O4 H4B O7 0.85 2.58 3.062(7) 116.7 . yes
O4 H4B O8 0.85 1.75 2.581(8) 167.5 . yes
O5 H5 O13 0.85 1.78 2.612(9) 165.0 2_564 yes
O11 H11A O6 0.85 1.94 2.792(9) 176.1 2_565 yes
O11 H11B O10 0.85 1.92 2.766(8) 176.5 4_565 yes
O13 H13A O4 0.85 1.89 2.739(9) 173.8 . yes
O13 H13B O3 0.85 1.84 2.683(10) 173.7 3 yes

_refine_diff_density_max         0.564
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.073


_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1570350'
_audit_update_record             
;
2018-06-19 deposited with the CCDC.
2018-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H23 Cd2 N4 O10, 0.5(C14 H16 N4), 2(H2 O)'
_chemical_formula_sum            'C44 H35 Cd2 N6 O12'
_chemical_formula_weight         1064.58

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.2168(5)
_cell_length_b                   13.4274(5)
_cell_length_c                   13.7151(5)
_cell_angle_alpha                74.3210(10)
_cell_angle_beta                 70.0860(10)
_cell_angle_gamma                61.7430(10)
_cell_volume                     1998.20(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.509
_cell_measurement_theta_min      3.075

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_F_000             1066
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.343
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.141
_shelx_estimated_absorpt_T_min   0.696
_shelx_estimated_absorpt_T_max   0.857
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0733 before and 0.0571 after correction.
The Ratio of minimum to maximum transmission is 0.8190.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35544
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.989
_diffrn_reflns_theta_max         25.007
_diffrn_reflns_theta_full        25.007
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7041
_reflns_number_gt                6338
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0562P)²+3.1344P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7041
_refine_ls_number_parameters     577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0993
_refine_ls_wR_factor_gt          0.0966
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.41777(2) 0.23916(2) 0.79009(2) 0.02412(9) Uani 1 1 d . . . . .
Cd2 Cd 0.85514(2) 0.47077(2) 1.10936(2) 0.02495(9) Uani 1 1 d . . . . .
O1 O 0.8084(3) 0.4684(2) 0.9610(2) 0.0374(6) Uani 1 1 d . . . . .
O2 O 0.8033(3) 0.3294(2) 1.0883(2) 0.0369(6) Uani 1 1 d . . . . .
O3 O 0.9326(2) -0.39007(19) 1.0437(2) 0.0292(6) Uani 1 1 d . . . . .
O4 O 0.7393(2) -0.32703(19) 1.07290(18) 0.0244(5) Uani 1 1 d . . . . .
O5 O 0.5196(2) 0.1491(2) 0.9297(2) 0.0425(7) Uani 1 1 d . . . . .
O6 O 0.6110(3) 0.0705(2) 0.7853(2) 0.0433(7) Uani 1 1 d . . . . .
O7 O 0.5190(2) 0.3493(2) 0.7590(2) 0.0334(6) Uani 1 1 d . . . . .
O8 O 0.5403(3) 0.2877(3) 0.6173(2) 0.0433(7) Uani 1 1 d . . . . .
O9 O 0.7257(2) 0.4724(2) 0.27692(19) 0.0335(6) Uani 1 1 d . . . . .
O10 O 0.7488(3) 0.6180(3) 0.2992(2) 0.0437(7) Uani 1 1 d . . . . .
O11 O 0.5953(5) 0.6953(5) 0.9218(4) 0.121(2) Uani 1 1 d . . . . .
H11C H 0.565960 0.737941 0.969325 0.181 Uiso 1 1 d R U . . .
H11D H 0.653640 0.635121 0.937537 0.181 Uiso 1 1 d R U . . .
O12 O 1.0183(3) 0.3839(3) 0.7418(3) 0.0677(10) Uani 1 1 d . . . . .
H12A H 0.970447 0.406813 0.799282 0.101 Uiso 1 1 d R U . . .
H12B H 1.083207 0.386352 0.736262 0.101 Uiso 1 1 d R U . . .
N1 N -0.0103(3) 0.3469(3) 0.2006(2) 0.0321(7) Uani 1 1 d . . . . .
N2 N 0.0823(3) 0.1808(3) 0.2863(2) 0.0317(7) Uani 1 1 d . . . . .
N3 N 0.2441(3) 0.0382(3) 0.7705(2) 0.0368(8) Uani 1 1 d . . . . .
N4 N 0.3578(3) 0.1145(3) 0.7727(2) 0.0303(7) Uani 1 1 d . . . . .
N5 N 0.4353(4) 0.6306(4) 0.7029(4) 0.0682(13) Uani 1 1 d . . . . .
H5 H 0.381416 0.606451 0.716959 0.082 Uiso 1 1 calc R U . . .
N6 N 0.5642(3) 0.7016(3) 0.6195(3) 0.0439(9) Uani 1 1 d . . . . .
C1 C 0.0964(4) 0.3382(3) 0.2023(3) 0.0369(9) Uani 1 1 d . . . . .
H1 H 0.124927 0.393870 0.172115 0.044 Uiso 1 1 calc R U . . .
C2 C 0.1538(4) 0.2365(4) 0.2547(3) 0.0390(9) Uani 1 1 d . . . . .
H2 H 0.228060 0.209429 0.266907 0.047 Uiso 1 1 calc R U . . .
C3 C -0.0155(3) 0.2501(3) 0.2523(3) 0.0332(8) Uani 1 1 d . . . . .
H3 H -0.078996 0.232431 0.263533 0.040 Uiso 1 1 calc R U . . .
C4 C 0.1087(4) 0.0668(3) 0.3450(3) 0.0360(9) Uani 1 1 d . . . . .
H4A H 0.184372 0.013650 0.307953 0.043 Uiso 1 1 calc R U . . .
H4B H 0.048429 0.043564 0.347922 0.043 Uiso 1 1 calc R U . . .
C5 C 0.1139(3) 0.0595(3) 0.4549(3) 0.0299(8) Uani 1 1 d . . . . .
C6 C 0.1832(4) -0.0443(3) 0.5034(3) 0.0371(9) Uani 1 1 d . . . . .
H6 H 0.225402 -0.107832 0.467831 0.045 Uiso 1 1 calc R U . . .
C7 C 0.1898(4) -0.0537(4) 0.6037(3) 0.0409(10) Uani 1 1 d . . . . .
H7 H 0.235537 -0.124072 0.635547 0.049 Uiso 1 1 calc R U . . .
C8 C 0.1297(4) 0.0394(4) 0.6582(3) 0.0360(9) Uani 1 1 d . . . . .
C9 C 0.0612(4) 0.1413(4) 0.6102(3) 0.0449(10) Uani 1 1 d . . . . .
H9 H 0.019749 0.204658 0.645875 0.054 Uiso 1 1 calc R U . . .
C10 C 0.0519(4) 0.1524(4) 0.5101(3) 0.0430(10) Uani 1 1 d . . . . .
H10 H 0.003907 0.222509 0.479724 0.052 Uiso 1 1 calc R U . . .
C11 C 0.1387(4) 0.0292(5) 0.7674(3) 0.0502(12) Uani 1 1 d . . . . .
H11A H 0.068284 0.088578 0.803272 0.060 Uiso 1 1 calc R U . . .
H11B H 0.140259 -0.043737 0.805157 0.060 Uiso 1 1 calc R U . . .
C12 C 0.2571(4) 0.1346(4) 0.7554(3) 0.0357(9) Uani 1 1 d . . . . .
H12 H 0.202223 0.206523 0.735211 0.043 Uiso 1 1 calc R U . . .
C13 C 0.3420(4) -0.0490(4) 0.8003(4) 0.0452(10) Uani 1 1 d . . . . .
H13 H 0.357906 -0.125982 0.816396 0.054 Uiso 1 1 calc R U . . .
C14 C 0.4105(4) -0.0010(3) 0.8015(4) 0.0404(10) Uani 1 1 d . . . . .
H14 H 0.482920 -0.040206 0.819162 0.048 Uiso 1 1 calc R U . . .
C15 C 0.7383(3) 0.5256(3) 0.3319(3) 0.0265(8) Uani 1 1 d . . . . .
C16 C 0.7402(3) 0.4749(3) 0.4437(3) 0.0241(7) Uani 1 1 d . . . . .
C17 C 0.6658(3) 0.4228(3) 0.5020(3) 0.0270(8) Uani 1 1 d . . . . .
H17 H 0.616527 0.417904 0.470410 0.032 Uiso 1 1 calc R U . . .
C18 C 0.6624(3) 0.3775(3) 0.6065(3) 0.0246(7) Uani 1 1 d . . . . .
C19 C 0.7408(3) 0.3797(3) 0.6531(3) 0.0220(7) Uani 1 1 d . . . . .
C20 C 0.8162(3) 0.4316(3) 0.5933(3) 0.0264(8) Uani 1 1 d . . . . .
H20 H 0.868650 0.433592 0.623107 0.032 Uiso 1 1 calc R U . . .
C21 C 0.8148(3) 0.4803(3) 0.4910(3) 0.0273(8) Uani 1 1 d . . . . .
H21 H 0.864094 0.516749 0.453694 0.033 Uiso 1 1 calc R U . . .
C22 C 0.5680(3) 0.3348(3) 0.6654(3) 0.0271(8) Uani 1 1 d . . . . .
C23 C 0.7531(3) 0.3222(3) 0.7604(3) 0.0223(7) Uani 1 1 d . . . . .
C24 C 0.7630(3) 0.2115(3) 0.7913(3) 0.0226(7) Uani 1 1 d . . . . .
H24 H 0.755568 0.175830 0.746377 0.027 Uiso 1 1 calc R U . . .
C25 C 0.7840(3) 0.1520(3) 0.8888(3) 0.0211(7) Uani 1 1 d . . . . .
C26 C 0.7941(3) 0.2070(3) 0.9554(3) 0.0237(7) Uani 1 1 d . . . . .
H26 H 0.807943 0.169115 1.020398 0.028 Uiso 1 1 calc R U . . .
C27 C 0.7836(3) 0.3192(3) 0.9249(3) 0.0227(7) Uani 1 1 d . . . . .
C28 C 0.7633(3) 0.3752(3) 0.8285(3) 0.0236(7) Uani 1 1 d . . . . .
H28 H 0.756375 0.449659 0.808708 0.028 Uiso 1 1 calc R U . . .
C29 C 0.7978(3) 0.3757(3) 0.9971(3) 0.0259(8) Uani 1 1 d . . . . .
C30 C 0.7970(3) 0.0322(3) 0.9226(2) 0.0205(7) Uani 1 1 d . . . . .
C31 C 0.7129(3) -0.0013(3) 0.9184(3) 0.0218(7) Uani 1 1 d . . . . .
C32 C 0.7261(3) -0.1126(3) 0.9571(3) 0.0233(7) Uani 1 1 d . . . . .
H32 H 0.669697 -0.134726 0.955956 0.028 Uiso 1 1 calc R U . . .
C33 C 0.8223(3) -0.1913(3) 0.9973(2) 0.0204(7) Uani 1 1 d . . . . .
C34 C 0.9063(3) -0.1592(3) 0.9979(3) 0.0249(7) Uani 1 1 d . . . . .
H34 H 0.972255 -0.212155 1.022696 0.030 Uiso 1 1 calc R U . . .
C35 C 0.8931(3) -0.0479(3) 0.9615(3) 0.0250(7) Uani 1 1 d . . . . .
H35 H 0.949923 -0.026674 0.963345 0.030 Uiso 1 1 calc R U . . .
C36 C 0.8325(3) -0.3100(3) 1.0411(2) 0.0214(7) Uani 1 1 d . . . . .
C37 C 0.6077(3) 0.0787(3) 0.8748(3) 0.0291(8) Uani 1 1 d . . . . .
C38 C 0.4886(5) 0.6333(4) 0.7722(4) 0.0599(14) Uani 1 1 d . . . . .
H38 H 0.472456 0.608081 0.843504 0.072 Uiso 1 1 calc R U . . .
C39 C 0.5652(5) 0.6768(4) 0.7222(4) 0.0594(14) Uani 1 1 d . . . . .
H39 H 0.611959 0.688626 0.751490 0.071 Uiso 1 1 calc R U . . .
C40 C 0.4846(4) 0.6731(4) 0.6093(4) 0.0499(11) Uani 1 1 d . . . . .
H40 H 0.466419 0.681478 0.546951 0.060 Uiso 1 1 calc R U . . .
C41 C 0.6328(4) 0.7550(4) 0.5322(4) 0.0516(12) Uani 1 1 d . . . . .
H41A H 0.652145 0.723853 0.468820 0.062 Uiso 1 1 calc R U . . .
H41B H 0.706707 0.736742 0.547431 0.062 Uiso 1 1 calc R U . . .
C42 C 0.5649(4) 0.8830(3) 0.5145(3) 0.0392(9) Uani 1 1 d . . . . .
C43 C 0.4745(4) 0.9297(4) 0.4641(4) 0.0482(11) Uani 1 1 d . . . . .
H43 H 0.456986 0.882789 0.439808 0.058 Uiso 1 1 calc R U . . .
C44 C 0.5891(4) 0.9537(4) 0.5499(4) 0.0480(11) Uani 1 1 d . . . . .
H44 H 0.649624 0.922226 0.583901 0.058 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 N4 2.256(3) . ?
Cd1 O7 2.303(3) . ?
Cd1 O4 2.335(2) 2_657 ?
Cd1 O5 2.429(3) . ?
Cd1 O6 2.479(3) . ?
Cd1 O8 2.493(3) . ?
Cd1 O10 2.568(3) 2_666 ?
Cd1 C22 2.725(3) . ?
Cd2 N1 2.255(3) 1_656 ?
Cd2 O1 2.331(3) . ?
Cd2 O9 2.350(3) 1_556 ?
Cd2 O3 2.372(2) 1_565 ?
Cd2 O4 2.412(2) 1_565 ?
Cd2 O2 2.412(3) . ?
Cd2 C29 2.711(3) . ?
Cd2 C36 2.739(3) 1_565 ?
O1 C29 1.265(4) . ?
O2 C29 1.247(4) . ?
O3 C36 1.254(4) . ?
O4 C36 1.268(4) . ?
O5 C37 1.250(5) . ?
O6 C37 1.246(5) . ?
O7 C22 1.246(5) . ?
O8 C22 1.256(5) . ?
O9 C15 1.264(4) . ?
O10 C15 1.256(4) . ?
O11 H11C 0.8500 . ?
O11 H11D 0.8501 . ?
O12 H12A 0.8500 . ?
O12 H12B 0.8504 . ?
N1 C3 1.323(5) . ?
N1 C1 1.367(5) . ?
N2 C3 1.338(5) . ?
N2 C2 1.361(5) . ?
N2 C4 1.461(5) . ?
N3 C12 1.337(5) . ?
N3 C13 1.371(6) . ?
N3 C11 1.470(5) . ?
N4 C12 1.319(5) . ?
N4 C14 1.370(5) . ?
N5 C40 1.336(6) . ?
N5 C38 1.378(7) . ?
N5 H5 0.8600 . ?
N6 C40 1.335(6) . ?
N6 C39 1.360(6) . ?
N6 C41 1.478(6) . ?
C1 C2 1.348(6) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.506(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C10 1.386(6) . ?
C5 C6 1.389(5) . ?
C6 C7 1.377(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.383(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.368(6) . ?
C8 C11 1.507(6) . ?
C9 C10 1.381(6) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12 0.9300 . ?
C13 C14 1.342(6) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.503(5) . ?
C16 C17 1.382(5) . ?
C16 C21 1.388(5) . ?
C17 C18 1.393(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.404(5) . ?
C18 C22 1.510(5) . ?
C19 C20 1.394(5) . ?
C19 C23 1.488(5) . ?
C20 C21 1.381(5) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C23 C24 1.385(5) . ?
C23 C28 1.391(5) . ?
C24 C25 1.404(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.392(5) . ?
C25 C30 1.490(4) . ?
C26 C27 1.402(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.377(5) . ?
C27 C29 1.503(5) . ?
C28 H28 0.9300 . ?
C30 C35 1.383(5) . ?
C30 C31 1.404(5) . ?
C31 C32 1.391(5) . ?
C31 C37 1.500(5) . ?
C32 C33 1.388(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.371(5) . ?
C33 C36 1.501(4) . ?
C34 C35 1.387(5) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C38 C39 1.307(8) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C42 1.510(6) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C44 1.371(6) . ?
C42 C43 1.384(6) . ?
C43 C44 1.378(6) 2_676 ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Cd1 O7 162.21(11) . . ?
N4 Cd1 O4 99.17(10) . 2_657 ?
O7 Cd1 O4 98.19(9) . 2_657 ?
N4 Cd1 O5 106.18(11) . . ?
O7 Cd1 O5 80.17(9) . . ?
O4 Cd1 O5 81.67(9) 2_657 . ?
N4 Cd1 O6 83.89(10) . . ?
O7 Cd1 O6 87.17(9) . . ?
O4 Cd1 O6 132.80(9) 2_657 . ?
O5 Cd1 O6 52.93(10) . . ?
N4 Cd1 O8 108.69(10) . . ?
O7 Cd1 O8 54.28(9) . . ?
O4 Cd1 O8 140.52(9) 2_657 . ?
O5 Cd1 O8 115.17(9) . . ?
O6 Cd1 O8 78.74(10) . . ?
N4 Cd1 O10 82.17(10) . 2_666 ?
O7 Cd1 O10 98.37(9) . 2_666 ?
O4 Cd1 O10 75.94(9) 2_657 2_666 ?
O5 Cd1 O10 157.15(10) . 2_666 ?
O6 Cd1 O10 149.89(10) . 2_666 ?
O8 Cd1 O10 80.68(9) . 2_666 ?
N4 Cd1 C22 135.44(11) . . ?
O7 Cd1 C22 27.07(10) . . ?
O4 Cd1 C22 122.13(10) 2_657 . ?
O5 Cd1 C22 96.40(10) . . ?
O6 Cd1 C22 79.87(10) . . ?
O8 Cd1 C22 27.39(10) . . ?
O10 Cd1 C22 91.67(9) 2_666 . ?
N1 Cd2 O1 135.12(11) 1_656 . ?
N1 Cd2 O9 81.32(10) 1_656 1_556 ?
O1 Cd2 O9 122.33(9) . 1_556 ?
N1 Cd2 O3 97.72(10) 1_656 1_565 ?
O1 Cd2 O3 100.04(9) . 1_565 ?
O9 Cd2 O3 120.16(9) 1_556 1_565 ?
N1 Cd2 O4 140.32(10) 1_656 1_565 ?
O1 Cd2 O4 81.98(8) . 1_565 ?
O9 Cd2 O4 89.07(8) 1_556 1_565 ?
O3 Cd2 O4 54.78(8) 1_565 1_565 ?
N1 Cd2 O2 94.85(11) 1_656 . ?
O1 Cd2 O2 55.06(9) . . ?
O9 Cd2 O2 85.48(9) 1_556 . ?
O3 Cd2 O2 152.82(9) 1_565 . ?
O4 Cd2 O2 122.82(9) 1_565 . ?
N1 Cd2 C29 115.43(11) 1_656 . ?
O1 Cd2 C29 27.76(10) . . ?
O9 Cd2 C29 105.86(10) 1_556 . ?
O3 Cd2 C29 126.65(10) 1_565 . ?
O4 Cd2 C29 104.25(9) 1_565 . ?
O2 Cd2 C29 27.38(10) . . ?
N1 Cd2 C36 120.83(11) 1_656 1_565 ?
O1 Cd2 C36 90.59(9) . 1_565 ?
O9 Cd2 C36 106.51(9) 1_556 1_565 ?
O3 Cd2 C36 27.21(9) 1_565 1_565 ?
O4 Cd2 C36 27.59(9) 1_565 1_565 ?
O2 Cd2 C36 143.35(9) . 1_565 ?
C29 Cd2 C36 117.85(10) . 1_565 ?
C29 O1 Cd2 93.1(2) . . ?
C29 O2 Cd2 89.8(2) . . ?
C36 O3 Cd2 92.9(2) . 1_545 ?
C36 O4 Cd1 122.0(2) . 2_657 ?
C36 O4 Cd2 90.69(19) . 1_545 ?
Cd1 O4 Cd2 116.48(9) 2_657 1_545 ?
C37 O5 Cd1 93.2(2) . . ?
C37 O6 Cd1 91.0(2) . . ?
C22 O7 Cd1 95.7(2) . . ?
C22 O8 Cd1 86.7(2) . . ?
C15 O9 Cd2 110.2(2) . 1_554 ?
C15 O10 Cd1 109.8(2) . 2_666 ?
H11C O11 H11D 108.6 . . ?
H12A O12 H12B 108.6 . . ?
C3 N1 C1 105.5(3) . . ?
C3 N1 Cd2 120.8(3) . 1_454 ?
C1 N1 Cd2 132.6(3) . 1_454 ?
C3 N2 C2 106.8(3) . . ?
C3 N2 C4 127.0(3) . . ?
C2 N2 C4 126.2(3) . . ?
C12 N3 C13 107.1(3) . . ?
C12 N3 C11 126.3(4) . . ?
C13 N3 C11 126.3(4) . . ?
C12 N4 C14 105.4(3) . . ?
C12 N4 Cd1 129.1(3) . . ?
C14 N4 Cd1 124.2(3) . . ?
C40 N5 C38 105.8(4) . . ?
C40 N5 H5 127.1 . . ?
C38 N5 H5 127.1 . . ?
C40 N6 C39 107.9(4) . . ?
C40 N6 C41 124.0(4) . . ?
C39 N6 C41 128.1(4) . . ?
C2 C1 N1 109.4(4) . . ?
C2 C1 H1 125.3 . . ?
N1 C1 H1 125.3 . . ?
C1 C2 N2 106.9(4) . . ?
C1 C2 H2 126.5 . . ?
N2 C2 H2 126.5 . . ?
N1 C3 N2 111.4(3) . . ?
N1 C3 H3 124.3 . . ?
N2 C3 H3 124.3 . . ?
N2 C4 C5 113.4(3) . . ?
N2 C4 H4A 108.9 . . ?
C5 C4 H4A 108.9 . . ?
N2 C4 H4B 108.9 . . ?
C5 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
C10 C5 C6 118.3(4) . . ?
C10 C5 C4 122.7(3) . . ?
C6 C5 C4 119.0(3) . . ?
C7 C6 C5 120.3(4) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 121.3(4) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C9 C8 C7 118.0(4) . . ?
C9 C8 C11 120.8(4) . . ?
C7 C8 C11 121.2(4) . . ?
C8 C9 C10 121.7(4) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C9 C10 C5 120.2(4) . . ?
C9 C10 H10 119.9 . . ?
C5 C10 H10 119.9 . . ?
N3 C11 C8 113.6(3) . . ?
N3 C11 H11A 108.8 . . ?
C8 C11 H11A 108.8 . . ?
N3 C11 H11B 108.8 . . ?
C8 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
N4 C12 N3 111.3(4) . . ?
N4 C12 H12 124.3 . . ?
N3 C12 H12 124.3 . . ?
C14 C13 N3 106.3(4) . . ?
C14 C13 H13 126.9 . . ?
N3 C13 H13 126.9 . . ?
C13 C14 N4 109.9(4) . . ?
C13 C14 H14 125.0 . . ?
N4 C14 H14 125.0 . . ?
O10 C15 O9 124.2(3) . . ?
O10 C15 C16 118.2(3) . . ?
O9 C15 C16 117.6(3) . . ?
C17 C16 C21 118.6(3) . . ?
C17 C16 C15 120.1(3) . . ?
C21 C16 C15 121.3(3) . . ?
C16 C17 C18 122.0(3) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C17 C18 C19 119.2(3) . . ?
C17 C18 C22 117.1(3) . . ?
C19 C18 C22 123.5(3) . . ?
C20 C19 C18 118.2(3) . . ?
C20 C19 C23 118.5(3) . . ?
C18 C19 C23 123.1(3) . . ?
C21 C20 C19 121.7(3) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C16 120.2(3) . . ?
C20 C21 H21 119.9 . . ?
C16 C21 H21 119.9 . . ?
O7 C22 O8 122.6(3) . . ?
O7 C22 C18 119.0(3) . . ?
O8 C22 C18 118.4(3) . . ?
O7 C22 Cd1 57.24(18) . . ?
O8 C22 Cd1 65.96(19) . . ?
C18 C22 Cd1 172.0(2) . . ?
C24 C23 C28 118.7(3) . . ?
C24 C23 C19 120.3(3) . . ?
C28 C23 C19 120.8(3) . . ?
C23 C24 C25 121.6(3) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C26 C25 C24 118.5(3) . . ?
C26 C25 C30 119.3(3) . . ?
C24 C25 C30 122.3(3) . . ?
C25 C26 C27 120.3(3) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C28 C27 C26 119.8(3) . . ?
C28 C27 C29 120.9(3) . . ?
C26 C27 C29 119.3(3) . . ?
C27 C28 C23 121.1(3) . . ?
C27 C28 H28 119.5 . . ?
C23 C28 H28 119.5 . . ?
O2 C29 O1 121.7(3) . . ?
O2 C29 C27 120.3(3) . . ?
O1 C29 C27 117.9(3) . . ?
O2 C29 Cd2 62.85(18) . . ?
O1 C29 Cd2 59.15(18) . . ?
C27 C29 Cd2 171.8(2) . . ?
C35 C30 C31 118.9(3) . . ?
C35 C30 C25 119.2(3) . . ?
C31 C30 C25 121.9(3) . . ?
C32 C31 C30 119.2(3) . . ?
C32 C31 C37 118.2(3) . . ?
C30 C31 C37 122.6(3) . . ?
C33 C32 C31 121.0(3) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C34 C33 C32 119.5(3) . . ?
C34 C33 C36 120.6(3) . . ?
C32 C33 C36 119.8(3) . . ?
C33 C34 C35 120.1(3) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C30 C35 C34 121.3(3) . . ?
C30 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
O3 C36 O4 121.5(3) . . ?
O3 C36 C33 119.6(3) . . ?
O4 C36 C33 118.8(3) . . ?
O3 C36 Cd2 59.87(17) . 1_545 ?
O4 C36 Cd2 61.72(16) . 1_545 ?
C33 C36 Cd2 176.7(2) . 1_545 ?
O6 C37 O5 122.5(3) . . ?
O6 C37 C31 118.3(3) . . ?
O5 C37 C31 119.2(4) . . ?
C39 C38 N5 109.6(4) . . ?
C39 C38 H38 125.2 . . ?
N5 C38 H38 125.2 . . ?
C38 C39 N6 107.5(5) . . ?
C38 C39 H39 126.2 . . ?
N6 C39 H39 126.2 . . ?
N6 C40 N5 109.3(5) . . ?
N6 C40 H40 125.4 . . ?
N5 C40 H40 125.4 . . ?
N6 C41 C42 111.8(4) . . ?
N6 C41 H41A 109.3 . . ?
C42 C41 H41A 109.3 . . ?
N6 C41 H41B 109.3 . . ?
C42 C41 H41B 109.3 . . ?
H41A C41 H41B 107.9 . . ?
C44 C42 C43 119.4(4) . . ?
C44 C42 C41 121.1(4) . . ?
C43 C42 C41 119.5(4) . . ?
C44 C43 C42 119.3(4) 2_676 . ?
C44 C43 H43 120.3 2_676 . ?
C42 C43 H43 120.3 . . ?
C42 C44 C43 121.3(4) . 2_676 ?
C42 C44 H44 119.3 . . ?
C43 C44 H44 119.3 2_676 . ?

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
C3 N1 C1 C2 0.1(5) . . . . ?
Cd2 N1 C1 C2 -167.9(3) 1_454 . . . ?
N1 C1 C2 N2 -0.1(5) . . . . ?
C3 N2 C2 C1 0.1(5) . . . . ?
C4 N2 C2 C1 179.4(4) . . . . ?
C1 N1 C3 N2 -0.1(4) . . . . ?
Cd2 N1 C3 N2 169.7(2) 1_454 . . . ?
C2 N2 C3 N1 0.0(5) . . . . ?
C4 N2 C3 N1 -179.3(3) . . . . ?
C3 N2 C4 C5 -113.7(4) . . . . ?
C2 N2 C4 C5 67.1(5) . . . . ?
N2 C4 C5 C10 26.7(6) . . . . ?
N2 C4 C5 C6 -153.4(4) . . . . ?
C10 C5 C6 C7 -0.2(6) . . . . ?
C4 C5 C6 C7 180.0(4) . . . . ?
C5 C6 C7 C8 -1.0(6) . . . . ?
C6 C7 C8 C9 1.3(6) . . . . ?
C6 C7 C8 C11 -179.0(4) . . . . ?
C7 C8 C9 C10 -0.4(6) . . . . ?
C11 C8 C9 C10 179.9(4) . . . . ?
C8 C9 C10 C5 -0.8(7) . . . . ?
C6 C5 C10 C9 1.0(6) . . . . ?
C4 C5 C10 C9 -179.1(4) . . . . ?
C12 N3 C11 C8 79.4(6) . . . . ?
C13 N3 C11 C8 -108.1(5) . . . . ?
C9 C8 C11 N3 -97.0(5) . . . . ?
C7 C8 C11 N3 83.4(5) . . . . ?
C14 N4 C12 N3 -0.6(4) . . . . ?
Cd1 N4 C12 N3 -167.6(2) . . . . ?
C13 N3 C12 N4 0.5(5) . . . . ?
C11 N3 C12 N4 174.3(3) . . . . ?
C12 N3 C13 C14 -0.2(5) . . . . ?
C11 N3 C13 C14 -173.9(4) . . . . ?
N3 C13 C14 N4 -0.2(5) . . . . ?
C12 N4 C14 C13 0.5(5) . . . . ?
Cd1 N4 C14 C13 168.3(3) . . . . ?
Cd1 O10 C15 O9 50.3(4) 2_666 . . . ?
Cd1 O10 C15 C16 -129.3(3) 2_666 . . . ?
Cd2 O9 C15 O10 42.9(4) 1_554 . . . ?
Cd2 O9 C15 C16 -137.4(3) 1_554 . . . ?
O10 C15 C16 C17 141.3(4) . . . . ?
O9 C15 C16 C17 -38.3(5) . . . . ?
O10 C15 C16 C21 -37.9(5) . . . . ?
O9 C15 C16 C21 142.4(3) . . . . ?
C21 C16 C17 C18 1.0(5) . . . . ?
C15 C16 C17 C18 -178.3(3) . . . . ?
C16 C17 C18 C19 -3.1(5) . . . . ?
C16 C17 C18 C22 173.2(3) . . . . ?
C17 C18 C19 C20 2.5(5) . . . . ?
C22 C18 C19 C20 -173.6(3) . . . . ?
C17 C18 C19 C23 -173.1(3) . . . . ?
C22 C18 C19 C23 10.8(5) . . . . ?
C18 C19 C20 C21 0.1(5) . . . . ?
C23 C19 C20 C21 175.9(3) . . . . ?
C19 C20 C21 C16 -2.3(5) . . . . ?
C17 C16 C21 C20 1.7(5) . . . . ?
C15 C16 C21 C20 -179.1(3) . . . . ?
Cd1 O7 C22 O8 9.6(4) . . . . ?
Cd1 O7 C22 C18 -171.7(3) . . . . ?
Cd1 O8 C22 O7 -8.9(3) . . . . ?
Cd1 O8 C22 C18 172.5(3) . . . . ?
C17 C18 C22 O7 -142.9(3) . . . . ?
C19 C18 C22 O7 33.2(5) . . . . ?
C17 C18 C22 O8 35.8(5) . . . . ?
C19 C18 C22 O8 -148.1(3) . . . . ?
C20 C19 C23 C24 -129.4(4) . . . . ?
C18 C19 C23 C24 46.1(5) . . . . ?
C20 C19 C23 C28 46.0(5) . . . . ?
C18 C19 C23 C28 -138.5(3) . . . . ?
C28 C23 C24 C25 -0.6(5) . . . . ?
C19 C23 C24 C25 174.9(3) . . . . ?
C23 C24 C25 C26 0.4(5) . . . . ?
C23 C24 C25 C30 -178.9(3) . . . . ?
C24 C25 C26 C27 -0.1(5) . . . . ?
C30 C25 C26 C27 179.3(3) . . . . ?
C25 C26 C27 C28 -0.1(5) . . . . ?
C25 C26 C27 C29 -178.6(3) . . . . ?
C26 C27 C28 C23 -0.1(5) . . . . ?
C29 C27 C28 C23 178.4(3) . . . . ?
C24 C23 C28 C27 0.4(5) . . . . ?
C19 C23 C28 C27 -175.1(3) . . . . ?
Cd2 O2 C29 O1 -5.8(4) . . . . ?
Cd2 O2 C29 C27 171.3(3) . . . . ?
Cd2 O1 C29 O2 6.0(4) . . . . ?
Cd2 O1 C29 C27 -171.2(3) . . . . ?
C28 C27 C29 O2 172.3(3) . . . . ?
C26 C27 C29 O2 -9.3(5) . . . . ?
C28 C27 C29 O1 -10.4(5) . . . . ?
C26 C27 C29 O1 168.0(3) . . . . ?
C26 C25 C30 C35 -49.2(5) . . . . ?
C24 C25 C30 C35 130.1(4) . . . . ?
C26 C25 C30 C31 129.2(4) . . . . ?
C24 C25 C30 C31 -51.4(5) . . . . ?
C35 C30 C31 C32 2.4(5) . . . . ?
C25 C30 C31 C32 -176.1(3) . . . . ?
C35 C30 C31 C37 -178.2(3) . . . . ?
C25 C30 C31 C37 3.3(5) . . . . ?
C30 C31 C32 C33 -1.5(5) . . . . ?
C37 C31 C32 C33 179.2(3) . . . . ?
C31 C32 C33 C34 -0.8(5) . . . . ?
C31 C32 C33 C36 178.4(3) . . . . ?
C32 C33 C34 C35 2.0(5) . . . . ?
C36 C33 C34 C35 -177.1(3) . . . . ?
C31 C30 C35 C34 -1.2(5) . . . . ?
C25 C30 C35 C34 177.3(3) . . . . ?
C33 C34 C35 C30 -1.1(5) . . . . ?
Cd2 O3 C36 O4 2.5(3) 1_545 . . . ?
Cd2 O3 C36 C33 -176.3(3) 1_545 . . . ?
Cd1 O4 C36 O3 119.8(3) 2_657 . . . ?
Cd2 O4 C36 O3 -2.5(3) 1_545 . . . ?
Cd1 O4 C36 C33 -61.4(3) 2_657 . . . ?
Cd2 O4 C36 C33 176.3(3) 1_545 . . . ?
Cd1 O4 C36 Cd2 122.25(19) 2_657 . . 1_545 ?
C34 C33 C36 O3 -25.3(5) . . . . ?
C32 C33 C36 O3 155.5(3) . . . . ?
C34 C33 C36 O4 155.8(3) . . . . ?
C32 C33 C36 O4 -23.3(5) . . . . ?
Cd1 O6 C37 O5 5.9(4) . . . . ?
Cd1 O6 C37 C31 -175.6(3) . . . . ?
Cd1 O5 C37 O6 -6.1(4) . . . . ?
Cd1 O5 C37 C31 175.5(3) . . . . ?
C32 C31 C37 O6 -77.8(4) . . . . ?
C30 C31 C37 O6 102.9(4) . . . . ?
C32 C31 C37 O5 100.7(4) . . . . ?
C30 C31 C37 O5 -78.6(4) . . . . ?
C40 N5 C38 C39 0.7(6) . . . . ?
N5 C38 C39 N6 -0.8(6) . . . . ?
C40 N6 C39 C38 0.6(6) . . . . ?
C41 N6 C39 C38 178.1(4) . . . . ?
C39 N6 C40 N5 -0.1(5) . . . . ?
C41 N6 C40 N5 -177.8(4) . . . . ?
C38 N5 C40 N6 -0.3(6) . . . . ?
C40 N6 C41 C42 84.9(5) . . . . ?
C39 N6 C41 C42 -92.3(6) . . . . ?
N6 C41 C42 C44 101.6(5) . . . . ?
N6 C41 C42 C43 -76.7(5) . . . . ?
C44 C42 C43 C44 0.1(7) . . . 2_676 ?
C41 C42 C43 C44 178.5(4) . . . 2_676 ?
C43 C42 C44 C43 -0.2(8) . . . 2_676 ?
C41 C42 C44 C43 -178.5(4) . . . 2_676 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O11 H11C O5 0.85 1.99 2.830(6) 172.3 2_667 yes
O11 H11D O1 0.85 2.24 3.086(6) 172.6 . yes
O12 H12A O1 0.85 2.50 3.347(5) 171.5 . yes
O12 H12B O10 0.85 2.08 2.924(5) 171.1 2_766 yes
N5 H5 O9 0.86 2.10 2.948(6) 167.3 2_666 yes

_refine_diff_density_max         2.552
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.108

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1560781'
_audit_update_record             
;
2018-07-09 deposited with the CCDC.
2018-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C104 H62 Mn5 N4 O45, 2(C12 H11 N4), C12 H12 N4, H2 O'
_chemical_formula_sum            'C140 H98 Mn5 N16 O46'
_chemical_formula_weight         3015.04

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   13.928(5)
_cell_length_b                   22.935(8)
_cell_length_c                   21.219(6)
_cell_angle_alpha                90
_cell_angle_beta                 107.49(2)
_cell_angle_gamma                90
_cell_volume                     6465(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6947
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.831
_cell_measurement_theta_min      2.310

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_F_000             3086
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.575
_shelx_estimated_absorpt_T_min   0.829
_shelx_estimated_absorpt_T_max   0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6341
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0630 before and 0.0523 after correction.
The Ratio of minimum to maximum transmission is 0.8503.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39748
_diffrn_reflns_av_unetI/netI     0.0716
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.560
_diffrn_reflns_theta_max         28.174
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15174
_reflns_number_gt                9619
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1154P)²+1.3386P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15174
_refine_ls_number_parameters     1061
_refine_ls_number_restraints     312
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_ref         0.2025
_refine_ls_wR_factor_gt          0.1741
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      7.859
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.42101(4) 0.14912(2) 0.41543(2) 0.02811(15) Uani 1 1 d . . . . .
Mn2 Mn 0.500000 0.000000 0.500000 0.02297(17) Uani 1 2 d S . P . .
Mn3 Mn 0.48754(5) 0.05797(2) 0.91638(2) 0.03227(16) Uani 1 1 d . . . . .
O1 O 0.4731(2) 0.10011(12) 0.00268(12) 0.0467(7) Uani 1 1 d . . . . .
O2 O 0.4430(2) 0.02397(11) 0.05960(12) 0.0422(7) Uani 1 1 d . . . . .
O3 O 0.4887(2) 0.05122(10) 0.30873(12) 0.0320(6) Uani 1 1 d . . . . .
O4 O 0.44187(19) 0.14373(11) 0.31898(12) 0.0325(6) Uani 1 1 d . . . . .
O5 O 0.62733(19) 0.05889(11) 0.49815(14) 0.0394(6) Uani 1 1 d . . . . .
O6 O 0.57897(18) 0.14895(12) 0.45993(13) 0.0386(6) Uani 1 1 d . . . . .
O7 O 0.9439(3) 0.06938(19) 0.69059(18) 0.0839(13) Uani 1 1 d . . . . .
O8 O 1.0686(2) 0.12600(14) 0.67915(14) 0.0536(8) Uani 1 1 d . . . . .
H8 H 1.094447 0.119608 0.720227 0.080 Uiso 1 1 d R U . . .
O9 O 0.7304(3) 0.39015(15) 0.41361(15) 0.0640(10) Uani 1 1 d . . . . .
H9 H 0.710398 0.425263 0.412438 0.096 Uiso 1 1 d DR U . . .
O10 O 0.6626(2) 0.39636(12) 0.30467(15) 0.0535(8) Uani 1 1 d . . . . .
O11 O 0.2152(3) 0.39946(13) 0.54654(15) 0.0752(12) Uani 1 1 d . . . . .
O12 O 0.1330(2) 0.39963(11) 0.43828(12) 0.0406(7) Uani 1 1 d . . . . .
O13 O -0.2196(2) 0.13091(14) 0.17006(15) 0.0572(9) Uani 1 1 d . . . . .
H13 H -0.232415 0.123024 0.129220 0.086 Uiso 1 1 d R U . . .
O14 O -0.1160(3) 0.05502(16) 0.17846(16) 0.0699(11) Uani 1 1 d . . . . .
O15 O 0.2115(2) 0.05912(12) 0.38166(15) 0.0451(7) Uani 1 1 d . . . . .
O16 O 0.26093(18) 0.15038(11) 0.36905(13) 0.0359(6) Uani 1 1 d . . . . .
O17 O 0.4011(2) 0.14744(12) 0.50995(12) 0.0409(7) Uani 1 1 d . . . . .
O18 O 0.4315(2) 0.05882(11) 0.55787(12) 0.0388(6) Uani 1 1 d . . . . .
O19 O 0.4749(2) 0.05315(11) 0.80373(12) 0.0396(6) Uani 1 1 d . . . . .
O20 O 0.4141(2) 0.12670(12) 0.84747(11) 0.0403(7) Uani 1 1 d . . . . .
O21 O 0.3281(3) 0.00939(15) 0.9049(2) 0.0979(16) Uani 1 1 d . . . . .
H21A H 0.362081 0.021489 0.942947 0.147 Uiso 1 1 d R U . . .
H21B H 0.307321 -0.024761 0.909347 0.147 Uiso 1 1 d R U . . .
O22 O 0.40799(17) 0.04206(11) 0.40913(11) 0.0303(6) Uani 1 1 d . . . . .
H22A H 0.428727 0.045525 0.375537 0.045 Uiso 1 1 d R U . . .
H22B H 0.344857 0.047995 0.397247 0.045 Uiso 1 1 d R U . . .
O23 O 0.2231(7) 0.1207(4) 0.0413(4) 0.089(3) Uani 0.5 1 d . . P . .
H23A H 0.220736 0.120524 0.000763 0.134 Uiso 0.5 1 d DR U P . .
H23B H 0.176276 0.142424 0.045853 0.134 Uiso 0.5 1 d R U P . .
O24 O 0.3965(7) 0.2435(3) 0.4220(4) 0.074(2) Uani 0.5 1 d . U P A -2
H24A H 0.447673 0.221220 0.431135 0.111 Uiso 0.5 1 d R U P A -2
H24B H 0.413253 0.276570 0.410675 0.111 Uiso 0.5 1 d R U P A -2
N1 N 0.8320(2) 0.00683(14) 0.38497(16) 0.0377(8) Uani 1 1 d . . . . .
N2 N 0.6785(3) 0.01646(14) 0.32216(18) 0.0446(8) Uani 1 1 d . . . . .
H2 H 0.614281 0.021204 0.309286 0.054 Uiso 1 1 calc R U . . .
N3 N 0.2597(4) 0.5381(2) 0.3588(3) 0.0928(16) Uani 1 1 d . . . B 2
H3A H 0.259903 0.560398 0.391383 0.111 Uiso 1 1 calc R U . B 2
N4 N 0.2283(3) 0.46715(19) 0.2887(2) 0.0621(11) Uani 1 1 d . . . . .
N5A N 0.0900(10) 0.2561(6) 0.1496(6) 0.077(2) Uani 0.550(6) 1 d . U P C 1
N5B N 0.1061(12) 0.2484(8) 0.1775(7) 0.081(3) Uani 0.450(6) 1 d . U P C 2
N6A N 0.0650(9) 0.1899(5) 0.0714(6) 0.112(3) Uani 0.550(6) 1 d . U P C 1
N6B N 0.1071(11) 0.1516(5) 0.1709(6) 0.092(3) Uani 0.450(6) 1 d . U P C 2
N7 N 0.4256(7) 0.2496(3) 0.3944(4) 0.046(2) Uani 0.5 1 d D . P A -1
N8 N 0.4354(9) 0.3476(4) 0.4107(5) 0.055(2) Uani 0.5 1 d . U P A -1
N9 N 0.5161(13) 0.5498(9) 0.5671(10) 0.089(5) Uani 0.5 1 d . U P A -1
N10 N 0.5632(12) 0.6312(6) 0.6210(9) 0.125(6) Uani 0.5 1 d . U P A -1
C1 C 0.4694(3) 0.07658(16) 0.05574(16) 0.0311(8) Uani 1 1 d . . . . .
C2 C 0.4982(3) 0.11337(15) 0.11749(15) 0.0270(7) Uani 1 1 d . . . . .
C3 C 0.5361(3) 0.16970(16) 0.11647(17) 0.0339(8) Uani 1 1 d . . . . .
H3 H 0.538033 0.186013 0.076733 0.041 Uiso 1 1 calc R U . . .
C4 C 0.5714(3) 0.20165(16) 0.17536(17) 0.0313(8) Uani 1 1 d . . . . .
H4 H 0.599092 0.238392 0.174325 0.038 Uiso 1 1 calc R U . . .
C5 C 0.5657(2) 0.17941(15) 0.23576(15) 0.0250(7) Uani 1 1 d . . . . .
C6 C 0.5171(2) 0.12493(14) 0.23523(15) 0.0232(7) Uani 1 1 d . . . . .
C7 C 0.4881(3) 0.09154(14) 0.17693(15) 0.0253(7) Uani 1 1 d . . . . .
H7 H 0.461796 0.054381 0.177810 0.030 Uiso 1 1 calc R U . . .
C8 C 0.4814(2) 0.10491(15) 0.29272(15) 0.0248(7) Uani 1 1 d . . . . .
C9 C 0.6196(3) 0.21100(15) 0.29862(16) 0.0268(7) Uani 1 1 d . . . . .
C10 C 0.6255(3) 0.27182(16) 0.29994(17) 0.0307(8) Uani 1 1 d . . . . .
H10 H 0.591090 0.292983 0.262613 0.037 Uiso 1 1 calc R U . . .
C11 C 0.6824(3) 0.30137(16) 0.35645(17) 0.0314(8) Uani 1 1 d . . . . .
C12 C 0.7339(3) 0.27006(17) 0.41253(17) 0.0335(8) Uani 1 1 d . . . . .
H12 H 0.771692 0.289855 0.450044 0.040 Uiso 1 1 calc R U . . .
C13 C 0.7295(3) 0.20862(16) 0.41320(16) 0.0291(8) Uani 1 1 d . . . . .
C14 C 0.6729(2) 0.17985(16) 0.35571(16) 0.0276(7) Uani 1 1 d . . . . .
H14 H 0.670565 0.139323 0.355214 0.033 Uiso 1 1 calc R U . . .
C15 C 0.6903(3) 0.36735(18) 0.35581(19) 0.0380(9) Uani 1 1 d . . . . .
C16 C 0.7911(3) 0.17616(17) 0.47434(17) 0.0310(8) Uani 1 1 d . . . . .
C17 C 0.8919(3) 0.19330(19) 0.50138(19) 0.0418(10) Uani 1 1 d . . . . .
H17 H 0.917944 0.221590 0.479657 0.050 Uiso 1 1 calc R U . . .
C18 C 0.9540(3) 0.16948(19) 0.55932(19) 0.0412(10) Uani 1 1 d . . . . .
H18 H 1.020240 0.182002 0.576334 0.049 Uiso 1 1 calc R U . . .
C19 C 0.9159(3) 0.12629(18) 0.59211(18) 0.0380(9) Uani 1 1 d . . . . .
C20 C 0.8176(3) 0.10619(17) 0.56382(18) 0.0351(8) Uani 1 1 d . . . . .
H20 H 0.794099 0.075426 0.583650 0.042 Uiso 1 1 calc R U . . .
C21 C 0.7536(2) 0.13133(15) 0.50622(16) 0.0270(7) Uani 1 1 d . . . . .
C22 C 0.9766(3) 0.1038(2) 0.6586(2) 0.0462(10) Uani 1 1 d . . . . .
C23 C 0.6437(3) 0.11085(16) 0.48565(16) 0.0280(7) Uani 1 1 d . . . . .
C24 C 0.1961(3) 0.11257(16) 0.36884(16) 0.0300(8) Uani 1 1 d . . . . .
C25 C 0.0877(2) 0.13417(15) 0.34694(16) 0.0271(7) Uani 1 1 d . . . . .
C26 C 0.0213(3) 0.10578(16) 0.29292(16) 0.0305(8) Uani 1 1 d . . . . .
H26 H 0.041582 0.071870 0.276515 0.037 Uiso 1 1 calc R U . . .
C27 C -0.0755(3) 0.12801(16) 0.26330(17) 0.0308(8) Uani 1 1 d . . . . .
C28 C -0.1072(3) 0.17708(17) 0.29004(17) 0.0338(8) Uani 1 1 d . . . . .
H28 H -0.171684 0.191704 0.271024 0.041 Uiso 1 1 calc R U . . .
C29 C -0.0426(3) 0.20438(17) 0.34513(17) 0.0332(8) Uani 1 1 d . . . . .
H29 H -0.065129 0.236800 0.362940 0.040 Uiso 1 1 calc R U . . .
C30 C 0.0557(2) 0.18396(15) 0.37440(16) 0.0271(7) Uani 1 1 d . . . . .
C31 C -0.1386(3) 0.10021(18) 0.19990(18) 0.0381(9) Uani 1 1 d . . . . .
C32 C 0.1224(2) 0.21599(15) 0.43297(15) 0.0261(7) Uani 1 1 d . . . . .
C33 C 0.1218(3) 0.27705(16) 0.43532(16) 0.0310(8) Uani 1 1 d . . . . .
H33 H 0.079849 0.297782 0.400030 0.037 Uiso 1 1 calc R U . . .
C34 C 0.1833(3) 0.30744(16) 0.48996(17) 0.0332(8) Uani 1 1 d . . . . .
C35 C 0.2462(3) 0.27584(16) 0.54327(17) 0.0327(8) Uani 1 1 d . . . . .
H35 H 0.288160 0.295861 0.579160 0.039 Uiso 1 1 calc R U . . .
C36 C 0.2469(2) 0.21479(15) 0.54333(15) 0.0254(7) Uani 1 1 d . . . . .
C37 C 0.1846(2) 0.18492(15) 0.48795(16) 0.0263(7) Uani 1 1 d . . . . .
H37 H 0.184369 0.144373 0.487480 0.032 Uiso 1 1 calc R U . . .
C38 C 0.1781(3) 0.37302(17) 0.49230(19) 0.0431(10) Uani 1 1 d . . . . .
C39 C 0.3030(2) 0.18341(15) 0.60581(15) 0.0240(7) Uani 1 1 d . . . . .
C40 C 0.2867(3) 0.20489(16) 0.66384(17) 0.0329(8) Uani 1 1 d . . . . .
H40 H 0.246463 0.237741 0.660900 0.039 Uiso 1 1 calc R U . . .
C41 C 0.3282(3) 0.17914(16) 0.72562(16) 0.0292(8) Uani 1 1 d . . . . .
H41 H 0.315637 0.194729 0.762812 0.035 Uiso 1 1 calc R U . . .
C42 C 0.3888(2) 0.12988(14) 0.73115(15) 0.0244(7) Uani 1 1 d . . . . .
C43 C 0.4087(2) 0.10857(14) 0.67473(15) 0.0236(7) Uani 1 1 d . . . . .
H43 H 0.450387 0.076256 0.678608 0.028 Uiso 1 1 calc R U . . .
C44 C 0.3677(2) 0.13436(14) 0.61209(15) 0.0240(7) Uani 1 1 d . . . . .
C45 C 0.4293(3) 0.10090(15) 0.79816(16) 0.0277(7) Uani 1 1 d . . . . .
C46 C 0.4017(2) 0.11123(16) 0.55506(15) 0.0267(7) Uani 1 1 d . . . . .
C47 C 0.7376(3) 0.01037(19) 0.2806(2) 0.0497(11) Uani 1 1 d . . . . .
H47 H 0.715540 0.010099 0.234681 0.060 Uiso 1 1 calc R U . . .
C48 C 0.8340(3) 0.00485(18) 0.3198(2) 0.0431(10) Uani 1 1 d . . . . .
H48 H 0.890806 0.000553 0.305822 0.052 Uiso 1 1 calc R U . . .
C49 C 0.7346(3) 0.01396(17) 0.3842(2) 0.0416(9) Uani 1 1 d . . . . .
H49 H 0.711816 0.016590 0.421016 0.050 Uiso 1 1 calc R U . . .
C50 C 0.9178(3) 0.00280(16) 0.4443(2) 0.0373(9) Uani 1 1 d . . . . .
C51 C 1.0119(3) 0.0198(2) 0.4408(2) 0.0458(10) Uani 1 1 d . . . . .
H51 H 1.019533 0.033058 0.401199 0.055 Uiso 1 1 calc R U . . .
C52 C 0.9054(3) -0.01671(18) 0.5026(2) 0.0411(9) Uani 1 1 d . . . . .
H52 H 0.842028 -0.027831 0.504260 0.049 Uiso 1 1 calc R U . . .
C53 C 0.2179(4) 0.4854(3) 0.3476(3) 0.0693(15) Uani 1 1 d . . . . .
H53 H 0.187625 0.465070 0.374449 0.083 Uiso 1 1 calc R U . B 2
C54 C 0.3013(6) 0.5507(3) 0.3110(4) 0.097(2) Uani 1 1 d . . . . .
H54 H 0.339562 0.583613 0.309594 0.116 Uiso 1 1 calc R U . B 2
C55 C 0.2795(6) 0.5092(4) 0.2671(4) 0.106(3) Uani 1 1 d . . . . .
H55 H 0.296076 0.508511 0.227776 0.127 Uiso 1 1 calc R U . . .
C56 C 0.1923(4) 0.4119(2) 0.2562(3) 0.0589(13) Uani 1 1 d . . . . .
C57 C 0.1755(4) 0.4058(3) 0.1881(3) 0.0688(15) Uani 1 1 d . . . . .
H57 H 0.185874 0.437539 0.163670 0.083 Uiso 1 1 calc R U . . .
C58 C 0.1441(5) 0.3540(3) 0.1570(3) 0.0776(17) Uani 1 1 d . . . . .
H58 H 0.133285 0.350318 0.111767 0.093 Uiso 1 1 calc R U . . .
C59 C 0.1285(4) 0.3071(3) 0.1937(4) 0.0771(17) Uani 1 1 d . . . . .
C60 C 0.1447(5) 0.3115(3) 0.2618(3) 0.0786(17) Uani 1 1 d . . . . .
H60 H 0.133261 0.279725 0.285737 0.094 Uiso 1 1 calc R U . . .
C61 C 0.1779(4) 0.3640(2) 0.2930(3) 0.0709(15) Uani 1 1 d . . . . .
H61 H 0.190701 0.367342 0.338499 0.085 Uiso 1 1 calc R U . . .
C62A C 0.1021(11) 0.2403(6) 0.0923(7) 0.106(3) Uani 0.550(6) 1 d . U P C 1
H62A H 0.134683 0.263554 0.069249 0.127 Uiso 0.550(6) 1 calc R U P C 1
C62B C 0.1523(12) 0.1958(6) 0.2082(8) 0.087(3) Uani 0.450(6) 1 d . U P C 2
H62B H 0.204880 0.193059 0.247355 0.105 Uiso 0.450(6) 1 calc R U P C 2
C63A C 0.0359(9) 0.2125(5) 0.1679(6) 0.080(2) Uani 0.550(6) 1 d . U P C 1
H63A H 0.007668 0.212166 0.202488 0.096 Uiso 0.550(6) 1 calc R U P C 1
C63B C 0.0040(16) 0.1722(10) 0.1063(10) 0.094(3) Uani 0.450(6) 1 d . U P C 2
H63B H -0.046102 0.153188 0.073767 0.113 Uiso 0.450(6) 1 calc R U P C 2
C64A C 0.0341(13) 0.1729(9) 0.1260(8) 0.095(3) Uani 0.550(6) 1 d . U P C 1
H64A H 0.013719 0.135039 0.131020 0.114 Uiso 0.550(6) 1 calc R U P C 1
C64B C 0.0297(14) 0.2318(8) 0.1250(9) 0.098(3) Uani 0.450(6) 1 d . U P C 2
H64B H -0.009311 0.260810 0.098885 0.118 Uiso 0.450(6) 1 calc R U P C 2
C65 C 0.4339(7) 0.2945(4) 0.4383(4) 0.051(2) Uani 0.5 1 d D U P A -1
H65 H 0.438064 0.289017 0.482476 0.061 Uiso 0.5 1 calc R U P A -1
C66 C 0.4188(7) 0.2787(4) 0.3340(5) 0.0513(19) Uani 0.5 1 d . U P A -1
H66 H 0.408968 0.260138 0.293564 0.062 Uiso 0.5 1 calc R U P A -1
C67 C 0.4287(8) 0.3372(5) 0.3436(5) 0.057(2) Uani 0.5 1 d . U P A -1
H67 H 0.430665 0.365089 0.312149 0.069 Uiso 0.5 1 calc R U P A -1
C68 C 0.5390(9) 0.5912(6) 0.6687(7) 0.080(3) Uani 0.5 1 d . U P A -1
H68 H 0.545030 0.597607 0.712979 0.096 Uiso 0.5 1 calc R U P A -1
C69 C 0.5080(9) 0.5462(6) 0.6343(6) 0.084(3) Uani 0.5 1 d . U P A -1
H69 H 0.482479 0.513786 0.650184 0.101 Uiso 0.5 1 calc R U P A -1
C70 C 0.5105(13) 0.4457(7) 0.4295(10) 0.051(3) Uani 0.5 1 d . U P A -1
H70 H 0.538572 0.443480 0.394989 0.061 Uiso 0.5 1 calc R U P A -1
C71 C 0.4472(16) 0.3978(9) 0.4371(8) 0.055(3) Uani 0.5 1 d . U P A -1
C72 C 0.546(3) 0.5986(12) 0.5511(15) 0.125(7) Uani 0.5 1 d . U P A -1
H72 H 0.555858 0.611233 0.511727 0.150 Uiso 0.5 1 calc R U P A -1
C73 C 0.4003(9) 0.4133(5) 0.4899(6) 0.065(2) Uani 0.5 1 d . U P A -1
H73 H 0.354464 0.386891 0.497619 0.078 Uiso 0.5 1 calc R U P A -1
C74 C 0.4185(9) 0.4622(5) 0.5275(6) 0.072(3) Uani 0.5 1 d . U P A -1
H74 H 0.384558 0.468978 0.558478 0.087 Uiso 0.5 1 calc R U P A -1
C75 C 0.4896(18) 0.5027(14) 0.5189(15) 0.065(5) Uani 0.5 1 d . U P A -1
C76 C 0.5340(17) 0.4977(13) 0.4724(14) 0.061(4) Uani 0.5 1 d . U P A -1
H76 H 0.578666 0.525942 0.466835 0.073 Uiso 0.5 1 calc R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O17 2.106(2) . ?
Mn1 O6 2.117(3) . ?
Mn1 O16 2.150(3) . ?
Mn1 O4 2.155(2) . ?
Mn1 O24 2.201(8) . ?
Mn1 N7 2.352(8) . ?
Mn1 O22 2.463(3) . ?
Mn2 O22 2.192(2) 3_656 ?
Mn2 O22 2.192(2) . ?
Mn2 O18 2.223(2) . ?
Mn2 O18 2.223(2) 3_656 ?
Mn2 O5 2.239(3) . ?
Mn2 O5 2.239(3) 3_656 ?
Mn3 O2 2.105(3) 3_656 ?
Mn3 O1 2.133(3) 1_556 ?
Mn3 O12 2.168(3) 4_666 ?
Mn3 O20 2.184(3) . ?
Mn3 O19 2.346(3) . ?
Mn3 O21 2.430(5) . ?
Mn3 C45 2.588(3) . ?
O1 C1 1.263(4) . ?
O2 C1 1.271(4) . ?
O3 C8 1.273(4) . ?
O4 C8 1.261(4) . ?
O5 C23 1.256(4) . ?
O6 C23 1.256(4) . ?
O7 C22 1.215(5) . ?
O8 C22 1.325(5) . ?
O8 H8 0.8499 . ?
O9 C15 1.295(4) . ?
O9 H9 0.8499 . ?
O10 C15 1.232(5) . ?
O11 C38 1.266(5) . ?
O12 C38 1.284(4) . ?
O13 C31 1.319(5) . ?
O13 H13 0.8500 . ?
O14 C31 1.211(5) . ?
O15 C24 1.260(4) . ?
O16 C24 1.251(4) . ?
O17 C46 1.265(4) . ?
O18 C46 1.267(4) . ?
O19 C45 1.253(4) . ?
O20 C45 1.274(4) . ?
O21 H21A 0.8500 . ?
O21 H21B 0.8500 . ?
O22 H22A 0.8494 . ?
O22 H22B 0.8497 . ?
O23 H23A 0.8501 . ?
O23 H23B 0.8500 . ?
O24 H24A 0.8498 . ?
O24 H24B 0.8502 . ?
N1 C49 1.361(5) . ?
N1 C48 1.392(5) . ?
N1 C50 1.455(5) . ?
N2 C49 1.314(5) . ?
N2 C47 1.382(6) . ?
N2 H2 0.8600 . ?
N3 C53 1.331(7) . ?
N3 C54 1.342(8) . ?
N3 H3A 0.8600 . ?
N4 C55 1.360(7) . ?
N4 C53 1.365(7) . ?
N4 C56 1.457(7) . ?
N5A C62A 1.327(17) . ?
N5A C63A 1.377(18) . ?
N5A C59 1.494(15) . ?
N5B C64B 1.35(3) . ?
N5B C59 1.401(18) . ?
N5B C62B 1.43(2) . ?
N6A C62A 1.288(16) . ?
N6A C64A 1.41(2) . ?
N6B C62B 1.322(18) . ?
N6B C63B 1.73(2) . ?
N7 C65 1.369(8) . ?
N7 C66 1.423(12) . ?
N8 C71 1.27(2) . ?
N8 C65 1.355(12) . ?
N8 C67 1.421(15) . ?
N9 C72 1.28(3) . ?
N9 C75 1.46(4) . ?
N9 C69 1.47(2) . ?
N10 C68 1.48(2) . ?
N10 C72 1.61(3) . ?
C1 C2 1.508(5) . ?
C2 C3 1.399(5) . ?
C2 C7 1.403(4) . ?
C3 C4 1.404(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.403(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.420(5) . ?
C5 C9 1.505(4) . ?
C6 C7 1.407(4) . ?
C6 C8 1.520(4) . ?
C7 H7 0.9300 . ?
C9 C10 1.397(5) . ?
C9 C14 1.410(5) . ?
C10 C11 1.398(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.390(5) . ?
C11 C15 1.518(5) . ?
C12 C13 1.411(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.402(5) . ?
C13 C16 1.518(5) . ?
C14 H14 0.9300 . ?
C16 C17 1.405(5) . ?
C16 C21 1.414(5) . ?
C17 C18 1.385(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.403(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.398(5) . ?
C19 C22 1.501(5) . ?
C20 C21 1.402(5) . ?
C20 H20 0.9300 . ?
C21 C23 1.534(5) . ?
C24 C25 1.524(5) . ?
C25 C26 1.398(5) . ?
C25 C30 1.413(5) . ?
C26 C27 1.401(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.390(5) . ?
C27 C31 1.509(5) . ?
C28 C29 1.391(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.404(5) . ?
C29 H29 0.9300 . ?
C30 C32 1.501(5) . ?
C32 C33 1.402(5) . ?
C32 C37 1.418(4) . ?
C33 C34 1.402(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.406(5) . ?
C34 C38 1.507(5) . ?
C35 C36 1.400(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.410(5) . ?
C36 C39 1.505(4) . ?
C37 H37 0.9300 . ?
C39 C40 1.406(5) . ?
C39 C44 1.422(4) . ?
C40 C41 1.395(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.393(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.396(4) . ?
C42 C45 1.516(4) . ?
C43 C44 1.409(4) . ?
C43 H43 0.9300 . ?
C44 C46 1.522(4) . ?
C47 C48 1.356(6) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C52 1.374(6) . ?
C50 C51 1.390(6) . ?
C51 C52 1.394(6) 3_756 ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C54 C55 1.302(9) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 C61 1.397(7) . ?
C56 C57 1.400(7) . ?
C57 C58 1.366(8) . ?
C57 H57 0.9300 . ?
C58 C59 1.381(8) . ?
C58 H58 0.9300 . ?
C59 C60 1.398(8) . ?
C60 C61 1.385(8) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C62A H62A 0.9300 . ?
C62B H62B 0.9300 . ?
C63A C64A 1.27(2) . ?
C63A H63A 0.9300 . ?
C63B C64B 1.44(3) . ?
C63B H63B 0.9300 . ?
C64A H64A 0.9300 . ?
C64B H64B 0.9300 . ?
C65 H65 0.9300 . ?
C66 C67 1.359(14) . ?
C66 H66 0.9300 . ?
C67 H67 0.9300 . ?
C68 C69 1.262(16) . ?
C68 H68 0.9300 . ?
C69 H69 0.9300 . ?
C70 C71 1.45(2) . ?
C70 C76 1.48(4) . ?
C70 H70 0.9300 . ?
C71 C73 1.50(2) . ?
C72 H72 0.9300 . ?
C73 C74 1.356(15) . ?
C73 H73 0.9300 . ?
C74 C75 1.41(2) . ?
C74 H74 0.9300 . ?
C75 C76 1.317(16) . ?
C76 H76 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O17 Mn1 O6 89.55(11) . . ?
O17 Mn1 O16 91.18(11) . . ?
O6 Mn1 O16 179.02(10) . . ?
O17 Mn1 O4 175.66(10) . . ?
O6 Mn1 O4 90.28(10) . . ?
O16 Mn1 O4 89.05(10) . . ?
O17 Mn1 O24 83.7(2) . . ?
O6 Mn1 O24 97.7(3) . . ?
O16 Mn1 O24 81.8(3) . . ?
O4 Mn1 O24 100.6(2) . . ?
O17 Mn1 N7 102.5(2) . . ?
O6 Mn1 N7 90.1(2) . . ?
O16 Mn1 N7 89.1(2) . . ?
O4 Mn1 N7 81.79(19) . . ?
O17 Mn1 O22 90.28(9) . . ?
O6 Mn1 O22 94.13(9) . . ?
O16 Mn1 O22 86.52(9) . . ?
O4 Mn1 O22 85.41(8) . . ?
O24 Mn1 O22 166.7(3) . . ?
N7 Mn1 O22 166.5(2) . . ?
O17 Mn1 H24A 85.1 . . ?
O6 Mn1 H24A 77.2 . . ?
O16 Mn1 H24A 102.2 . . ?
O4 Mn1 H24A 99.1 . . ?
O22 Mn1 H24A 170.2 . . ?
O22 Mn2 O22 180.0 3_656 . ?
O22 Mn2 O18 90.89(9) 3_656 . ?
O22 Mn2 O18 89.11(9) . . ?
O22 Mn2 O18 89.11(9) 3_656 3_656 ?
O22 Mn2 O18 90.89(9) . 3_656 ?
O18 Mn2 O18 180.00(11) . 3_656 ?
O22 Mn2 O5 91.38(10) 3_656 . ?
O22 Mn2 O5 88.62(10) . . ?
O18 Mn2 O5 96.73(11) . . ?
O18 Mn2 O5 83.27(11) 3_656 . ?
O22 Mn2 O5 88.62(10) 3_656 3_656 ?
O22 Mn2 O5 91.38(10) . 3_656 ?
O18 Mn2 O5 83.27(11) . 3_656 ?
O18 Mn2 O5 96.73(11) 3_656 3_656 ?
O5 Mn2 O5 180.0 . 3_656 ?
O2 Mn3 O1 110.59(11) 3_656 1_556 ?
O2 Mn3 O12 90.96(11) 3_656 4_666 ?
O1 Mn3 O12 86.32(11) 1_556 4_666 ?
O2 Mn3 O20 153.53(10) 3_656 . ?
O1 Mn3 O20 95.84(11) 1_556 . ?
O12 Mn3 O20 92.23(11) 4_666 . ?
O2 Mn3 O19 95.33(9) 3_656 . ?
O1 Mn3 O19 153.97(10) 1_556 . ?
O12 Mn3 O19 91.07(10) 4_666 . ?
O20 Mn3 O19 58.35(9) . . ?
O2 Mn3 O21 87.39(12) 3_656 . ?
O1 Mn3 O21 88.55(14) 1_556 . ?
O12 Mn3 O21 173.68(13) 4_666 . ?
O20 Mn3 O21 91.95(12) . . ?
O19 Mn3 O21 95.16(14) . . ?
O2 Mn3 C45 124.17(11) 3_656 . ?
O1 Mn3 C45 125.23(12) 1_556 . ?
O12 Mn3 C45 92.14(11) 4_666 . ?
O20 Mn3 C45 29.44(10) . . ?
O19 Mn3 C45 28.90(10) . . ?
O21 Mn3 C45 93.83(13) . . ?
O2 Mn3 H21A 86.6 3_656 . ?
O1 Mn3 H21A 70.1 1_556 . ?
O12 Mn3 H21A 153.5 4_666 . ?
O20 Mn3 H21A 101.6 . . ?
O19 Mn3 H21A 115.4 . . ?
O21 Mn3 H21A 20.3 . . ?
C45 Mn3 H21A 111.0 . . ?
C1 O1 Mn3 127.7(2) . 1_554 ?
C1 O2 Mn3 137.9(3) . 3_656 ?
C8 O4 Mn1 131.4(2) . . ?
C23 O5 Mn2 140.4(2) . . ?
C23 O6 Mn1 135.1(2) . . ?
C22 O8 H8 110.0 . . ?
C15 O9 H9 108.1 . . ?
C38 O12 Mn3 125.4(3) . 4_565 ?
C31 O13 H13 105.3 . . ?
C24 O16 Mn1 129.8(2) . . ?
C46 O17 Mn1 139.4(2) . . ?
C46 O18 Mn2 137.6(2) . . ?
C45 O19 Mn3 86.3(2) . . ?
C45 O20 Mn3 93.1(2) . . ?
Mn3 O21 H21A 61.6 . . ?
Mn3 O21 H21B 138.0 . . ?
H21A O21 H21B 107.9 . . ?
Mn2 O22 Mn1 112.14(10) . . ?
Mn2 O22 H22A 121.5 . . ?
Mn1 O22 H22A 85.1 . . ?
Mn2 O22 H22B 127.6 . . ?
Mn1 O22 H22B 84.8 . . ?
H22A O22 H22B 108.6 . . ?
H23A O23 H23B 108.6 . . ?
Mn1 O24 H24B 143.1 . . ?
H24A O24 H24B 108.5 . . ?
C49 N1 C48 108.0(3) . . ?
C49 N1 C50 125.1(3) . . ?
C48 N1 C50 126.9(3) . . ?
C49 N2 C47 110.2(4) . . ?
C49 N2 H2 124.9 . . ?
C47 N2 H2 124.9 . . ?
C53 N3 C54 109.0(6) . . ?
C53 N3 H3A 125.5 . . ?
C54 N3 H3A 125.5 . . ?
C55 N4 C53 107.6(5) . . ?
C55 N4 C56 126.7(6) . . ?
C53 N4 C56 125.7(4) . . ?
C62A N5A C63A 106.9(13) . . ?
C62A N5A C59 131.8(12) . . ?
C63A N5A C59 121.1(10) . . ?
C64B N5B C59 122.6(15) . . ?
C64B N5B C62B 105.8(16) . . ?
C59 N5B C62B 131.6(14) . . ?
C62A N6A C64A 98.9(12) . . ?
C62B N6B C63B 113.4(13) . . ?
C65 N7 C66 103.3(8) . . ?
C65 N7 Mn1 127.5(7) . . ?
C66 N7 Mn1 129.2(6) . . ?
C71 N8 C65 130.0(12) . . ?
C71 N8 C67 123.7(10) . . ?
C65 N8 C67 106.1(9) . . ?
C72 N9 C75 120(2) . . ?
C72 N9 C69 116(2) . . ?
C75 N9 C69 124.3(19) . . ?
C68 N10 C72 110.0(15) . . ?
O1 C1 O2 123.6(3) . . ?
O1 C1 C2 117.6(3) . . ?
O2 C1 C2 118.8(3) . . ?
C3 C2 C7 119.0(3) . . ?
C3 C2 C1 120.4(3) . . ?
C7 C2 C1 120.6(3) . . ?
C2 C3 C4 120.1(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 121.5(3) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C6 118.1(3) . . ?
C4 C5 C9 119.0(3) . . ?
C6 C5 C9 122.7(3) . . ?
C7 C6 C5 119.7(3) . . ?
C7 C6 C8 117.7(3) . . ?
C5 C6 C8 122.0(3) . . ?
C2 C7 C6 121.1(3) . . ?
C2 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
O4 C8 O3 125.2(3) . . ?
O4 C8 C6 115.6(3) . . ?
O3 C8 C6 119.1(3) . . ?
C10 C9 C14 118.4(3) . . ?
C10 C9 C5 120.6(3) . . ?
C14 C9 C5 120.7(3) . . ?
C9 C10 C11 121.1(3) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 119.8(3) . . ?
C12 C11 C15 120.2(3) . . ?
C10 C11 C15 120.0(3) . . ?
C11 C12 C13 120.8(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 118.4(3) . . ?
C14 C13 C16 122.6(3) . . ?
C12 C13 C16 118.9(3) . . ?
C13 C14 C9 121.5(3) . . ?
C13 C14 H14 119.3 . . ?
C9 C14 H14 119.3 . . ?
O10 C15 O9 123.2(4) . . ?
O10 C15 C11 122.8(3) . . ?
O9 C15 C11 113.9(4) . . ?
C17 C16 C21 118.4(3) . . ?
C17 C16 C13 116.8(3) . . ?
C21 C16 C13 124.8(3) . . ?
C18 C17 C16 122.2(4) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C17 C18 C19 119.4(3) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C20 C19 C18 119.2(3) . . ?
C20 C19 C22 119.5(4) . . ?
C18 C19 C22 121.3(3) . . ?
C19 C20 C21 121.5(4) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C16 119.1(3) . . ?
C20 C21 C23 116.1(3) . . ?
C16 C21 C23 124.5(3) . . ?
O7 C22 O8 123.6(4) . . ?
O7 C22 C19 123.3(4) . . ?
O8 C22 C19 113.1(4) . . ?
O6 C23 O5 126.9(3) . . ?
O6 C23 C21 115.8(3) . . ?
O5 C23 C21 117.3(3) . . ?
O16 C24 O15 126.7(3) . . ?
O16 C24 C25 115.1(3) . . ?
O15 C24 C25 118.1(3) . . ?
C26 C25 C30 120.1(3) . . ?
C26 C25 C24 116.7(3) . . ?
C30 C25 C24 122.9(3) . . ?
C25 C26 C27 120.5(3) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C28 C27 C26 119.5(3) . . ?
C28 C27 C31 122.3(3) . . ?
C26 C27 C31 118.0(3) . . ?
C27 C28 C29 120.2(3) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C30 121.3(3) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C29 C30 C25 118.2(3) . . ?
C29 C30 C32 118.8(3) . . ?
C25 C30 C32 123.0(3) . . ?
O14 C31 O13 123.9(4) . . ?
O14 C31 C27 123.3(4) . . ?
O13 C31 C27 112.8(4) . . ?
C33 C32 C37 118.8(3) . . ?
C33 C32 C30 120.6(3) . . ?
C37 C32 C30 120.5(3) . . ?
C32 C33 C34 121.1(3) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C33 C34 C35 119.1(3) . . ?
C33 C34 C38 120.0(3) . . ?
C35 C34 C38 120.8(3) . . ?
C36 C35 C34 121.2(3) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C35 C36 C37 118.9(3) . . ?
C35 C36 C39 118.7(3) . . ?
C37 C36 C39 121.9(3) . . ?
C36 C37 C32 120.8(3) . . ?
C36 C37 H37 119.6 . . ?
C32 C37 H37 119.6 . . ?
O11 C38 O12 122.7(4) . . ?
O11 C38 C34 119.8(3) . . ?
O12 C38 C34 117.4(3) . . ?
C40 C39 C44 117.3(3) . . ?
C40 C39 C36 115.2(3) . . ?
C44 C39 C36 127.4(3) . . ?
C41 C40 C39 123.0(3) . . ?
C41 C40 H40 118.5 . . ?
C39 C40 H40 118.5 . . ?
C42 C41 C40 119.5(3) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C41 C42 C43 118.9(3) . . ?
C41 C42 C45 118.7(3) . . ?
C43 C42 C45 122.4(3) . . ?
C42 C43 C44 122.2(3) . . ?
C42 C43 H43 118.9 . . ?
C44 C43 H43 118.9 . . ?
C43 C44 C39 119.1(3) . . ?
C43 C44 C46 118.0(3) . . ?
C39 C44 C46 122.8(3) . . ?
O19 C45 O20 122.2(3) . . ?
O19 C45 C42 120.5(3) . . ?
O20 C45 C42 117.3(3) . . ?
O19 C45 Mn3 64.78(17) . . ?
O20 C45 Mn3 57.43(17) . . ?
C42 C45 Mn3 174.6(3) . . ?
O17 C46 O18 125.9(3) . . ?
O17 C46 C44 116.1(3) . . ?
O18 C46 C44 118.0(3) . . ?
C48 C47 N2 106.7(4) . . ?
C48 C47 H47 126.6 . . ?
N2 C47 H47 126.6 . . ?
C47 C48 N1 107.1(4) . . ?
C47 C48 H48 126.5 . . ?
N1 C48 H48 126.5 . . ?
N2 C49 N1 107.9(4) . . ?
N2 C49 H49 126.0 . . ?
N1 C49 H49 126.0 . . ?
C52 C50 C51 120.9(4) . . ?
C52 C50 N1 120.4(3) . . ?
C51 C50 N1 118.6(4) . . ?
C50 C51 C52 119.2(4) . 3_756 ?
C50 C51 H51 120.4 . . ?
C52 C51 H51 120.4 3_756 . ?
C50 C52 C51 119.8(4) . 3_756 ?
C50 C52 H52 120.1 . . ?
C51 C52 H52 120.1 3_756 . ?
N3 C53 N4 106.3(5) . . ?
N3 C53 H53 126.8 . . ?
N4 C53 H53 126.8 . . ?
C55 C54 N3 108.8(6) . . ?
C55 C54 H54 125.6 . . ?
N3 C54 H54 125.6 . . ?
C54 C55 N4 108.0(7) . . ?
C54 C55 H55 126.0 . . ?
N4 C55 H55 126.0 . . ?
C61 C56 C57 119.4(5) . . ?
C61 C56 N4 120.4(5) . . ?
C57 C56 N4 120.2(4) . . ?
C58 C57 C56 121.1(5) . . ?
C58 C57 H57 119.5 . . ?
C56 C57 H57 119.5 . . ?
C57 C58 C59 119.1(6) . . ?
C57 C58 H58 120.4 . . ?
C59 C58 H58 120.4 . . ?
C58 C59 C60 121.5(6) . . ?
C58 C59 N5B 132.2(8) . . ?
C60 C59 N5B 106.1(8) . . ?
C58 C59 N5A 110.2(7) . . ?
C60 C59 N5A 128.3(7) . . ?
C61 C60 C59 119.0(5) . . ?
C61 C60 H60 120.5 . . ?
C59 C60 H60 120.5 . . ?
C60 C61 C56 120.0(6) . . ?
C60 C61 H61 120.0 . . ?
C56 C61 H61 120.0 . . ?
N6A C62A N5A 114.4(14) . . ?
N6A C62A H62A 122.8 . . ?
N5A C62A H62A 122.8 . . ?
N6B C62B N5B 107.9(15) . . ?
N6B C62B H62B 126.1 . . ?
N5B C62B H62B 126.1 . . ?
C64A C63A N5A 102.6(14) . . ?
C64A C63A H63A 128.7 . . ?
N5A C63A H63A 128.7 . . ?
C64B C63B N6B 87.8(14) . . ?
C64B C63B H63B 136.1 . . ?
N6B C63B H63B 136.1 . . ?
C63A C64A N6A 115.7(17) . . ?
C63A C64A H64A 122.1 . . ?
N6A C64A H64A 122.1 . . ?
N5B C64B C63B 124.7(18) . . ?
N5B C64B H64B 117.7 . . ?
C63B C64B H64B 117.7 . . ?
N8 C65 N7 113.1(9) . . ?
N8 C65 H65 123.5 . . ?
N7 C65 H65 123.5 . . ?
C67 C66 N7 110.6(9) . . ?
C67 C66 H66 124.7 . . ?
N7 C66 H66 124.7 . . ?
C66 C67 N8 106.8(9) . . ?
C66 C67 H67 126.6 . . ?
N8 C67 H67 126.6 . . ?
C69 C68 N10 102.7(12) . . ?
C69 C68 H68 128.6 . . ?
N10 C68 H68 128.6 . . ?
C68 C69 N9 113.8(16) . . ?
C68 C69 H69 123.1 . . ?
N9 C69 H69 123.1 . . ?
C71 C70 C76 125.1(16) . . ?
C71 C70 H70 117.5 . . ?
C76 C70 H70 117.5 . . ?
N8 C71 C70 129.9(17) . . ?
N8 C71 C73 121.1(13) . . ?
C70 C71 C73 108.7(15) . . ?
N9 C72 N10 97(3) . . ?
N9 C72 H72 131.3 . . ?
N10 C72 H72 131.3 . . ?
C74 C73 C71 126.2(12) . . ?
C74 C73 H73 116.9 . . ?
C71 C73 H73 116.9 . . ?
C73 C74 C75 118.9(15) . . ?
C73 C74 H74 120.6 . . ?
C75 C74 H74 120.6 . . ?
C76 C75 C74 123.1(15) . . ?
C76 C75 N9 120.9(13) . . ?
C74 C75 N9 115.9(18) . . ?
C75 C76 C70 117.7(13) . . ?
C75 C76 H76 121.1 . . ?
C70 C76 H76 121.1 . . ?

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
Mn3 O1 C1 O2 -22.6(6) 1_554 . . . ?
Mn3 O1 C1 C2 157.4(3) 1_554 . . . ?
Mn3 O2 C1 O1 94.9(5) 3_656 . . . ?
Mn3 O2 C1 C2 -85.0(4) 3_656 . . . ?
O1 C1 C2 C3 -5.7(5) . . . . ?
O2 C1 C2 C3 174.3(4) . . . . ?
O1 C1 C2 C7 174.9(3) . . . . ?
O2 C1 C2 C7 -5.2(5) . . . . ?
C7 C2 C3 C4 5.4(6) . . . . ?
C1 C2 C3 C4 -174.1(3) . . . . ?
C2 C3 C4 C5 -2.7(6) . . . . ?
C3 C4 C5 C6 -4.1(5) . . . . ?
C3 C4 C5 C9 170.1(3) . . . . ?
C4 C5 C6 C7 8.3(5) . . . . ?
C9 C5 C6 C7 -165.7(3) . . . . ?
C4 C5 C6 C8 -162.8(3) . . . . ?
C9 C5 C6 C8 23.2(5) . . . . ?
C3 C2 C7 C6 -1.1(5) . . . . ?
C1 C2 C7 C6 178.4(3) . . . . ?
C5 C6 C7 C2 -5.8(5) . . . . ?
C8 C6 C7 C2 165.7(3) . . . . ?
Mn1 O4 C8 O3 25.0(5) . . . . ?
Mn1 O4 C8 C6 -158.3(2) . . . . ?
C7 C6 C8 O4 -131.0(3) . . . . ?
C5 C6 C8 O4 40.3(4) . . . . ?
C7 C6 C8 O3 45.8(4) . . . . ?
C5 C6 C8 O3 -142.9(3) . . . . ?
C4 C5 C9 C10 35.8(5) . . . . ?
C6 C5 C9 C10 -150.2(3) . . . . ?
C4 C5 C9 C14 -138.3(3) . . . . ?
C6 C5 C9 C14 35.6(5) . . . . ?
C14 C9 C10 C11 -0.3(5) . . . . ?
C5 C9 C10 C11 -174.6(3) . . . . ?
C9 C10 C11 C12 -0.2(5) . . . . ?
C9 C10 C11 C15 178.0(3) . . . . ?
C10 C11 C12 C13 0.0(5) . . . . ?
C15 C11 C12 C13 -178.2(3) . . . . ?
C11 C12 C13 C14 0.8(5) . . . . ?
C11 C12 C13 C16 177.0(3) . . . . ?
C12 C13 C14 C9 -1.3(5) . . . . ?
C16 C13 C14 C9 -177.4(3) . . . . ?
C10 C9 C14 C13 1.1(5) . . . . ?
C5 C9 C14 C13 175.4(3) . . . . ?
C12 C11 C15 O10 166.0(4) . . . . ?
C10 C11 C15 O10 -12.1(6) . . . . ?
C12 C11 C15 O9 -12.9(5) . . . . ?
C10 C11 C15 O9 169.0(4) . . . . ?
C14 C13 C16 C17 129.2(4) . . . . ?
C12 C13 C16 C17 -46.8(5) . . . . ?
C14 C13 C16 C21 -52.2(5) . . . . ?
C12 C13 C16 C21 131.7(4) . . . . ?
C21 C16 C17 C18 -2.7(6) . . . . ?
C13 C16 C17 C18 176.0(4) . . . . ?
C16 C17 C18 C19 0.7(7) . . . . ?
C17 C18 C19 C20 3.1(6) . . . . ?
C17 C18 C19 C22 -173.4(4) . . . . ?
C18 C19 C20 C21 -5.1(6) . . . . ?
C22 C19 C20 C21 171.6(4) . . . . ?
C19 C20 C21 C16 3.1(6) . . . . ?
C19 C20 C21 C23 -172.0(3) . . . . ?
C17 C16 C21 C20 0.8(5) . . . . ?
C13 C16 C21 C20 -177.8(3) . . . . ?
C17 C16 C21 C23 175.5(3) . . . . ?
C13 C16 C21 C23 -3.1(6) . . . . ?
C20 C19 C22 O7 -1.8(7) . . . . ?
C18 C19 C22 O7 174.8(5) . . . . ?
C20 C19 C22 O8 179.4(4) . . . . ?
C18 C19 C22 O8 -4.1(6) . . . . ?
Mn1 O6 C23 O5 -8.1(6) . . . . ?
Mn1 O6 C23 C21 174.6(2) . . . . ?
Mn2 O5 C23 O6 -9.2(6) . . . . ?
Mn2 O5 C23 C21 168.1(3) . . . . ?
C20 C21 C23 O6 144.5(3) . . . . ?
C16 C21 C23 O6 -30.3(5) . . . . ?
C20 C21 C23 O5 -33.1(5) . . . . ?
C16 C21 C23 O5 152.1(4) . . . . ?
Mn1 O16 C24 O15 -19.4(5) . . . . ?
Mn1 O16 C24 C25 164.2(2) . . . . ?
O16 C24 C25 C26 122.4(4) . . . . ?
O15 C24 C25 C26 -54.3(5) . . . . ?
O16 C24 C25 C30 -51.3(5) . . . . ?
O15 C24 C25 C30 132.0(4) . . . . ?
C30 C25 C26 C27 3.3(5) . . . . ?
C24 C25 C26 C27 -170.5(3) . . . . ?
C25 C26 C27 C28 -3.1(5) . . . . ?
C25 C26 C27 C31 172.0(3) . . . . ?
C26 C27 C28 C29 1.0(6) . . . . ?
C31 C27 C28 C29 -174.0(3) . . . . ?
C27 C28 C29 C30 1.0(6) . . . . ?
C28 C29 C30 C25 -0.8(5) . . . . ?
C28 C29 C30 C32 178.8(3) . . . . ?
C26 C25 C30 C29 -1.4(5) . . . . ?
C24 C25 C30 C29 172.1(3) . . . . ?
C26 C25 C30 C32 179.0(3) . . . . ?
C24 C25 C30 C32 -7.5(5) . . . . ?
C28 C27 C31 O14 -174.2(4) . . . . ?
C26 C27 C31 O14 10.8(6) . . . . ?
C28 C27 C31 O13 7.0(5) . . . . ?
C26 C27 C31 O13 -168.1(3) . . . . ?
C29 C30 C32 C33 -39.9(5) . . . . ?
C25 C30 C32 C33 139.8(4) . . . . ?
C29 C30 C32 C37 137.9(3) . . . . ?
C25 C30 C32 C37 -42.4(5) . . . . ?
C37 C32 C33 C34 1.8(5) . . . . ?
C30 C32 C33 C34 179.6(3) . . . . ?
C32 C33 C34 C35 -0.3(6) . . . . ?
C32 C33 C34 C38 -177.6(4) . . . . ?
C33 C34 C35 C36 -1.4(6) . . . . ?
C38 C34 C35 C36 175.9(4) . . . . ?
C34 C35 C36 C37 1.4(5) . . . . ?
C34 C35 C36 C39 -170.4(3) . . . . ?
C35 C36 C37 C32 0.1(5) . . . . ?
C39 C36 C37 C32 171.7(3) . . . . ?
C33 C32 C37 C36 -1.7(5) . . . . ?
C30 C32 C37 C36 -179.5(3) . . . . ?
Mn3 O12 C38 O11 -70.1(6) 4_565 . . . ?
Mn3 O12 C38 C34 108.1(4) 4_565 . . . ?
C33 C34 C38 O11 164.0(4) . . . . ?
C35 C34 C38 O11 -13.3(7) . . . . ?
C33 C34 C38 O12 -14.3(6) . . . . ?
C35 C34 C38 O12 168.4(4) . . . . ?
C35 C36 C39 C40 45.4(5) . . . . ?
C37 C36 C39 C40 -126.2(4) . . . . ?
C35 C36 C39 C44 -136.2(4) . . . . ?
C37 C36 C39 C44 52.2(5) . . . . ?
C44 C39 C40 C41 -2.1(6) . . . . ?
C36 C39 C40 C41 176.4(3) . . . . ?
C39 C40 C41 C42 0.0(6) . . . . ?
C40 C41 C42 C43 1.9(5) . . . . ?
C40 C41 C42 C45 -177.3(3) . . . . ?
C41 C42 C43 C44 -1.6(5) . . . . ?
C45 C42 C43 C44 177.6(3) . . . . ?
C42 C43 C44 C39 -0.6(5) . . . . ?
C42 C43 C44 C46 174.5(3) . . . . ?
C40 C39 C44 C43 2.4(5) . . . . ?
C36 C39 C44 C43 -175.9(3) . . . . ?
C40 C39 C44 C46 -172.5(3) . . . . ?
C36 C39 C44 C46 9.2(5) . . . . ?
Mn3 O19 C45 O20 0.9(3) . . . . ?
Mn3 O19 C45 C42 -178.3(3) . . . . ?
Mn3 O20 C45 O19 -1.0(4) . . . . ?
Mn3 O20 C45 C42 178.3(3) . . . . ?
C41 C42 C45 O19 172.4(3) . . . . ?
C43 C42 C45 O19 -6.7(5) . . . . ?
C41 C42 C45 O20 -6.9(5) . . . . ?
C43 C42 C45 O20 174.0(3) . . . . ?
Mn1 O17 C46 O18 10.8(6) . . . . ?
Mn1 O17 C46 C44 -172.1(3) . . . . ?
Mn2 O18 C46 O17 2.9(6) . . . . ?
Mn2 O18 C46 C44 -174.2(2) . . . . ?
C43 C44 C46 O17 -150.7(3) . . . . ?
C39 C44 C46 O17 24.3(5) . . . . ?
C43 C44 C46 O18 26.7(5) . . . . ?
C39 C44 C46 O18 -158.3(3) . . . . ?
C49 N2 C47 C48 -1.0(5) . . . . ?
N2 C47 C48 N1 0.8(5) . . . . ?
C49 N1 C48 C47 -0.5(4) . . . . ?
C50 N1 C48 C47 -179.8(4) . . . . ?
C47 N2 C49 N1 0.7(5) . . . . ?
C48 N1 C49 N2 -0.1(4) . . . . ?
C50 N1 C49 N2 179.2(3) . . . . ?
C49 N1 C50 C52 25.8(6) . . . . ?
C48 N1 C50 C52 -155.0(4) . . . . ?
C49 N1 C50 C51 -153.3(4) . . . . ?
C48 N1 C50 C51 25.9(6) . . . . ?
C52 C50 C51 C52 0.2(7) . . . 3_756 ?
N1 C50 C51 C52 179.4(4) . . . 3_756 ?
C51 C50 C52 C51 -0.2(7) . . . 3_756 ?
N1 C50 C52 C51 -179.4(4) . . . 3_756 ?
C54 N3 C53 N4 -4.3(7) . . . . ?
C55 N4 C53 N3 1.9(7) . . . . ?
C56 N4 C53 N3 -179.2(5) . . . . ?
C53 N3 C54 C55 5.2(9) . . . . ?
N3 C54 C55 N4 -3.9(10) . . . . ?
C53 N4 C55 C54 1.2(8) . . . . ?
C56 N4 C55 C54 -177.6(6) . . . . ?
C55 N4 C56 C61 154.2(6) . . . . ?
C53 N4 C56 C61 -24.5(8) . . . . ?
C55 N4 C56 C57 -23.3(8) . . . . ?
C53 N4 C56 C57 158.0(5) . . . . ?
C61 C56 C57 C58 0.9(8) . . . . ?
N4 C56 C57 C58 178.4(5) . . . . ?
C56 C57 C58 C59 0.2(9) . . . . ?
C57 C58 C59 C60 -0.3(9) . . . . ?
C57 C58 C59 N5B -173.2(10) . . . . ?
C57 C58 C59 N5A 177.3(7) . . . . ?
C64B N5B C59 C58 -51.5(18) . . . . ?
C62B N5B C59 C58 128.1(13) . . . . ?
C64B N5B C59 C60 134.8(12) . . . . ?
C62B N5B C59 C60 -45.6(16) . . . . ?
C62A N5A C59 C58 28.0(16) . . . . ?
C63A N5A C59 C58 -156.6(10) . . . . ?
C62A N5A C59 C60 -154.6(11) . . . . ?
C63A N5A C59 C60 20.8(15) . . . . ?
C58 C59 C60 C61 -0.6(9) . . . . ?
N5B C59 C60 C61 173.9(8) . . . . ?
N5A C59 C60 C61 -177.8(8) . . . . ?
C59 C60 C61 C56 1.7(9) . . . . ?
C57 C56 C61 C60 -1.8(8) . . . . ?
N4 C56 C61 C60 -179.3(5) . . . . ?
C64A N6A C62A N5A -4.7(15) . . . . ?
C63A N5A C62A N6A -2.2(15) . . . . ?
C59 N5A C62A N6A 173.7(12) . . . . ?
C63B N6B C62B N5B -6.4(16) . . . . ?
C64B N5B C62B N6B 4.2(13) . . . . ?
C59 N5B C62B N6B -175.5(14) . . . . ?
C62A N5A C63A C64A 8.8(14) . . . . ?
C59 N5A C63A C64A -167.7(12) . . . . ?
C62B N6B C63B C64B 5.6(16) . . . . ?
N5A C63A C64A N6A -12.7(17) . . . . ?
C62A N6A C64A C63A 11.3(17) . . . . ?
C59 N5B C64B C63B 179.7(16) . . . . ?
C62B N5B C64B C63B 0.0(17) . . . . ?
N6B C63B C64B N5B -3.1(17) . . . . ?
C71 N8 C65 N7 -176.1(17) . . . . ?
C67 N8 C65 N7 -0.6(12) . . . . ?
C66 N7 C65 N8 -1.6(11) . . . . ?
Mn1 N7 C65 N8 179.4(7) . . . . ?
C65 N7 C66 C67 3.4(11) . . . . ?
Mn1 N7 C66 C67 -177.6(7) . . . . ?
N7 C66 C67 N8 -3.9(12) . . . . ?
C71 N8 C67 C66 178.6(16) . . . . ?
C65 N8 C67 C66 2.8(12) . . . . ?
C72 N10 C68 C69 -3.6(19) . . . . ?
N10 C68 C69 N9 4.5(15) . . . . ?
C72 N9 C69 C68 -4(3) . . . . ?
C75 N9 C69 C68 177.2(16) . . . . ?
C65 N8 C71 C70 133.8(18) . . . . ?
C67 N8 C71 C70 -41(3) . . . . ?
C65 N8 C71 C73 -39(3) . . . . ?
C67 N8 C71 C73 146.1(13) . . . . ?
C76 C70 C71 N8 -167(2) . . . . ?
C76 C70 C71 C73 7(3) . . . . ?
C75 N9 C72 N10 -179.9(16) . . . . ?
C69 N9 C72 N10 2(3) . . . . ?
C68 N10 C72 N9 1(3) . . . . ?
N8 C71 C73 C74 170.5(16) . . . . ?
C70 C71 C73 C74 -4(2) . . . . ?
C71 C73 C74 C75 -2(2) . . . . ?
C73 C74 C75 C76 5(2) . . . . ?
C73 C74 C75 N9 -171.5(17) . . . . ?
C72 N9 C75 C76 30(3) . . . . ?
C69 N9 C75 C76 -151.7(13) . . . . ?
C72 N9 C75 C74 -153(3) . . . . ?
C69 N9 C75 C74 25(3) . . . . ?
C74 C75 C76 C70 -2.6(19) . . . . ?
N9 C75 C76 C70 174(3) . . . . ?
C71 C70 C76 C75 -4(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O8 H8 O10 0.85 1.80 2.641(4) 173.1 4_666 yes
O9 H9 O21 0.85 2.26 2.710(5) 113.1 4_665 yes
O13 H13 O11 0.85 1.76 2.598(4) 167.0 4_565 yes
O21 H21B O11 0.85 2.04 2.856(5) 159.9 2_546 yes
O22 H22A O3 0.85 1.85 2.700(3) 173.4 . yes
O22 H22A O4 0.85 2.58 3.140(3) 124.1 . yes
O22 H22B O15 0.85 1.80 2.651(4) 173.5 . yes
O22 H22B O16 0.85 2.61 3.169(4) 124.3 . yes
O23 H23B N6A^a 0.85 2.10 2.938(15) 171.2 . yes
N2 H2 O3 0.86 1.88 2.693(4) 158.0 . yes
N3^b H3A^b O23 0.86 1.95 2.800(10) 169.0 2 yes

_refine_diff_density_max         1.078
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.091

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1570348'
_audit_update_record             
;
2018-06-19 deposited with the CCDC.
2018-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C164 H108 Cd8 N24 O44, 10(H2 O)'
_chemical_formula_sum            'C164 H128 Cd8 N24 O54'
_chemical_formula_weight         4198.10

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

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

_cell_length_a                   25.7978(13)
_cell_length_b                   14.0191(5)
_cell_length_c                   26.2388(9)
_cell_angle_alpha                90
_cell_angle_beta                 114.875(3)
_cell_angle_gamma                90
_cell_volume                     8609.2(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.234
_cell_measurement_theta_min      3.051

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_F_000             4192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.060
_shelx_estimated_absorpt_T_min   0.756
_shelx_estimated_absorpt_T_max   0.816
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6518
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0716 before and 0.0604 after correction.
The Ratio of minimum to maximum transmission is 0.8742.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'phi and omega scans'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66423
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.051
_diffrn_reflns_theta_max         27.600
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9946
_reflns_number_gt                7562
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0843P)²+68.3920P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9946
_refine_ls_number_parameters     562
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0587
_refine_ls_wR_factor_ref         0.1667
_refine_ls_wR_factor_gt          0.1533
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.87059(2) 0.22199(2) 0.54380(2) 0.02604(12) Uani 1 1 d . . . . .
Cd2 Cd 0.70904(2) 0.83580(3) 0.23805(2) 0.03505(13) Uani 1 1 d . . . . .
O1 O 0.44190(19) 0.4605(5) 0.1953(2) 0.0652(15) Uani 1 1 d . . . . .
O2 O 0.48222(17) 0.5129(3) 0.14141(17) 0.0487(11) Uani 1 1 d . . . . .
H2 H 0.447655 0.521183 0.118215 0.073 Uiso 1 1 d R U . . .
O3 O 0.6680(2) 0.7034(4) 0.2494(2) 0.0650(15) Uani 1 1 d . . . . .
O4 O 0.7244(2) 0.5770(4) 0.2711(2) 0.0581(13) Uani 1 1 d . . . . .
O5 O 0.7367(2) 0.8594(3) 0.32820(17) 0.0510(11) Uani 1 1 d . . . . .
O6 O 0.79660(19) 0.7374(3) 0.34320(18) 0.0435(10) Uani 1 1 d . . . . .
O7 O 0.8259(2) 1.0945(3) 0.48169(19) 0.0579(13) Uani 1 1 d . . . . .
O8 O 0.88083(18) 1.0487(3) 0.56587(18) 0.0469(11) Uani 1 1 d . . . . .
O9 O 0.85956(15) 0.3989(3) 0.53338(15) 0.0329(8) Uani 1 1 d . . . . .
O10 O 0.79905(18) 0.3048(3) 0.46903(19) 0.0450(11) Uani 1 1 d . . . . .
O11 O 0.80168(18) 0.2072(3) 0.58072(19) 0.0486(11) Uani 1 1 d . . . . .
H11A H 0.768401 0.231513 0.567161 0.073 Uiso 1 1 d R U . . .
H11B H 0.801181 0.156353 0.598141 0.073 Uiso 1 1 d DR U . . .
O12 O 0.8193(3) 0.0232(4) 0.6463(3) 0.091(2) Uani 1 1 d . . . . .
H12A H 0.834738 0.017539 0.623464 0.136 Uiso 1 1 d DR U . . .
H12B H 0.805608 -0.030521 0.649374 0.136 Uiso 1 1 d R U . . .
O13 O 0.7920(9) 0.2364(16) 0.8492(9) 0.152(7) Uiso 0.5 1 d . . P . .
H13A H 0.762154 0.268621 0.830187 0.182 Uiso 0.5 1 d R U P . .
H13B H 0.792894 0.225711 0.881446 0.182 Uiso 0.5 1 d R U P . .
O14 O 0.7297(9) 0.1230(16) 0.7603(9) 0.152(7) Uiso 0.5 1 d . . P . .
H14A H 0.730879 0.063800 0.767606 0.182 Uiso 0.5 1 d R U P . .
H14B H 0.750089 0.152770 0.790276 0.182 Uiso 0.5 1 d R U P . .
O15 O 0.7015(12) 0.335(2) 0.7887(11) 0.199(11) Uiso 0.5 1 d . . P . .
H15A H 0.723759 0.353432 0.774185 0.239 Uiso 0.5 1 d R U P . .
H15B H 0.697259 0.380772 0.807875 0.239 Uiso 0.5 1 d R U P . .
N1 N 0.9393(2) 0.2831(4) 1.0077(2) 0.0438(12) Uani 1 1 d . . . . .
N2 N 0.9704(2) 0.2788(4) 0.9411(2) 0.0471(14) Uani 1 1 d . . . . .
N3 N 0.9701(2) 0.2422(3) 0.72778(18) 0.0317(10) Uani 1 1 d . . . . .
N4 N 0.9360(2) 0.2403(3) 0.63555(18) 0.0321(10) Uani 1 1 d . . . . .
N5 N 0.6345(2) 0.9211(4) 0.1903(2) 0.0504(14) Uani 1 1 d . . . . .
N6 N 0.5663(2) 0.9752(4) 0.1140(2) 0.0460(13) Uani 1 1 d . . . . .
C1 C 0.9921(4) 0.3230(7) 1.0274(3) 0.071(3) Uani 1 1 d . . . . .
H1 H 1.011606 0.348428 1.063195 0.085 Uiso 1 1 calc R U . . .
C2 C 1.0122(4) 0.3205(8) 0.9873(3) 0.080(3) Uani 1 1 d . . . . .
H2A H 1.047434 0.342672 0.990552 0.096 Uiso 1 1 calc R U . . .
C3 C 0.9277(3) 0.2580(5) 0.9557(3) 0.0436(15) Uani 1 1 d . . . . .
H3 H 0.893657 0.229141 0.931708 0.052 Uiso 1 1 calc R U . . .
C4 C 0.9700(3) 0.2663(5) 0.8868(2) 0.0431(15) Uani 1 1 d . . . . .
C5 C 1.0195(3) 0.2377(5) 0.8826(2) 0.0470(16) Uani 1 1 d . . . . .
H5 H 1.052610 0.224982 0.914758 0.056 Uiso 1 1 calc R U . . .
C6 C 1.0189(3) 0.2284(5) 0.8293(2) 0.0431(14) Uani 1 1 d . . . . .
H6 H 1.051771 0.209197 0.825858 0.052 Uiso 1 1 calc R U . . .
C7 C 0.9703(2) 0.2472(4) 0.7825(2) 0.0334(12) Uani 1 1 d . . . . .
C8 C 0.9210(3) 0.2740(5) 0.7874(2) 0.0458(15) Uani 1 1 d . . . . .
H8 H 0.887752 0.286032 0.755368 0.055 Uiso 1 1 calc R U . . .
C9 C 0.9211(3) 0.2829(5) 0.8397(3) 0.0493(16) Uani 1 1 d . . . . .
H9 H 0.887764 0.300189 0.842983 0.059 Uiso 1 1 calc R U . . .
C10 C 1.0148(2) 0.2611(4) 0.7147(2) 0.0345(12) Uani 1 1 d . . . . .
H10 H 1.052517 0.272391 0.739715 0.041 Uiso 1 1 calc R U . . .
C11 C 0.9936(3) 0.2600(4) 0.6584(2) 0.0353(12) Uani 1 1 d . . . . .
H11 H 1.014750 0.271042 0.637709 0.042 Uiso 1 1 calc R U . . .
C12 C 0.9236(2) 0.2301(4) 0.6787(2) 0.0339(12) Uani 1 1 d . . . . .
H12 H 0.887233 0.216142 0.676028 0.041 Uiso 1 1 calc R U . . .
C13 C 0.8161(2) 0.3871(3) 0.4886(2) 0.0258(10) Uani 1 1 d . . . . .
C14 C 0.7840(2) 0.4722(3) 0.4556(2) 0.0221(9) Uani 1 1 d . . . . .
C15 C 0.8060(2) 0.5636(3) 0.4722(2) 0.0224(9) Uani 1 1 d . . . . .
H15 H 0.839728 0.571301 0.504405 0.027 Uiso 1 1 calc R U . . .
C16 C 0.7780(2) 0.6436(3) 0.44121(19) 0.0213(9) Uani 1 1 d . . . . .
C17 C 0.7264(2) 0.6300(3) 0.3947(2) 0.0228(10) Uani 1 1 d . . . . .
H17 H 0.706925 0.682817 0.374114 0.027 Uiso 1 1 calc R U . . .
C18 C 0.7029(2) 0.5395(3) 0.3780(2) 0.0235(10) Uani 1 1 d . . . . .
C19 C 0.7325(2) 0.4613(3) 0.4089(2) 0.0243(10) Uani 1 1 d . . . . .
H19 H 0.717459 0.400423 0.398143 0.029 Uiso 1 1 calc R U . . .
C20 C 0.6467(2) 0.5272(3) 0.3288(2) 0.0245(10) Uani 1 1 d . . . . .
C21 C 0.6022(2) 0.4809(4) 0.3356(2) 0.0306(11) Uani 1 1 d . . . . .
H21 H 0.608059 0.456985 0.370641 0.037 Uiso 1 1 calc R U . . .
C22 C 0.5493(2) 0.4703(4) 0.2907(2) 0.0331(12) Uani 1 1 d . . . . .
H22 H 0.519715 0.440851 0.296228 0.040 Uiso 1 1 calc R U . . .
C23 C 0.5400(2) 0.5028(4) 0.2379(2) 0.0324(12) Uani 1 1 d . . . . .
C24 C 0.5838(2) 0.5508(4) 0.2311(2) 0.0339(12) Uani 1 1 d . . . . .
H24 H 0.577795 0.574498 0.195947 0.041 Uiso 1 1 calc R U . . .
C25 C 0.6360(2) 0.5637(4) 0.2757(2) 0.0302(11) Uani 1 1 d . . . . .
C26 C 0.4828(2) 0.4903(4) 0.1898(2) 0.0364(13) Uani 1 1 d . . . . .
C27 C 0.6804(3) 0.6183(5) 0.2645(2) 0.0398(14) Uani 1 1 d . . . . .
C28 C 0.8007(2) 0.7414(3) 0.4601(2) 0.0228(10) Uani 1 1 d . . . . .
C29 C 0.8244(2) 0.7634(3) 0.5169(2) 0.0271(10) Uani 1 1 d . . . . .
H29 H 0.829227 0.715188 0.542871 0.033 Uiso 1 1 calc R U . . .
C30 C 0.8411(2) 0.8559(4) 0.5360(2) 0.0303(11) Uani 1 1 d . . . . .
H30 H 0.857666 0.868520 0.574313 0.036 Uiso 1 1 calc R U . . .
C31 C 0.8333(2) 0.9286(3) 0.4984(2) 0.0286(11) Uani 1 1 d . . . . .
C32 C 0.8103(2) 0.9082(4) 0.4418(2) 0.0321(11) Uani 1 1 d . . . . .
H32 H 0.804845 0.957463 0.416270 0.038 Uiso 1 1 calc R U . . .
C33 C 0.7951(2) 0.8160(4) 0.4219(2) 0.0284(11) Uani 1 1 d . . . . .
C34 C 0.8476(2) 1.0307(4) 0.5164(2) 0.0355(13) Uani 1 1 d . . . . .
C35 C 0.7749(3) 0.8015(4) 0.3597(2) 0.0343(12) Uani 1 1 d . . . . .
C36 C 0.5584(3) 1.0091(6) 0.0209(3) 0.0584(19) Uani 1 1 d . . . . .
H36 H 0.597889 1.015048 0.035412 0.070 Uiso 1 1 calc R U . . .
C37 C 0.5324(3) 0.9890(5) 0.0564(3) 0.0459(15) Uani 1 1 d . . . . .
C38 C 0.4737(3) 0.9798(6) 0.0349(3) 0.0562(19) Uani 1 1 d . . . . .
H38 H 0.456243 0.966155 0.058732 0.067 Uiso 1 1 calc R U . . .
C39 C 0.5583(3) 1.0134(6) 0.1579(3) 0.061(2) Uani 1 1 d . . . . .
H39 H 0.529269 1.054812 0.155606 0.073 Uiso 1 1 calc R U . . .
C40 C 0.6000(3) 0.9799(6) 0.2046(3) 0.0606(19) Uani 1 1 d . . . . .
H40 H 0.604956 0.994040 0.240972 0.073 Uiso 1 1 calc R U . . .
C41 C 0.6130(3) 0.9212(6) 0.1356(3) 0.0533(17) Uani 1 1 d . . . . .
H41 H 0.628323 0.888048 0.114407 0.064 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 N4 2.301(5) . ?
Cd1 N1 2.335(5) 8_554 ?
Cd1 O10 2.357(4) . ?
Cd1 O11 2.364(4) . ?
Cd1 O7 2.366(4) 1_545 ?
Cd1 O8 2.486(4) 1_545 ?
Cd1 O9 2.499(4) . ?
Cd2 N5 2.162(5) . ?
Cd2 O5 2.189(4) . ?
Cd2 O4 2.202(5) 7_665 ?
Cd2 O3 2.218(4) . ?
Cd2 O6 2.315(4) 7_665 ?
Cd2 Cd2 3.0875(9) 7_665 ?
O1 C26 1.199(7) . ?
O2 C26 1.301(7) . ?
O2 H2 0.8499 . ?
O3 C27 1.256(8) . ?
O4 C27 1.218(8) . ?
O5 C35 1.276(7) . ?
O6 C35 1.230(7) . ?
O7 C34 1.231(7) . ?
O8 C34 1.243(7) . ?
O9 C13 1.248(6) . ?
O10 C13 1.264(6) . ?
O11 H11A 0.8500 . ?
O11 H11B 0.8502 . ?
O12 H12A 0.8501 . ?
O12 H12B 0.8502 . ?
O13 H13A 0.8501 . ?
O13 H13B 0.8500 . ?
O14 H14A 0.8501 . ?
O14 H14B 0.8501 . ?
O15 H15A 0.8495 . ?
O15 H15B 0.8502 . ?
N1 C3 1.316(8) . ?
N1 C1 1.359(9) . ?
N2 C3 1.343(8) . ?
N2 C2 1.369(9) . ?
N2 C4 1.432(7) . ?
N3 C12 1.352(7) . ?
N3 C10 1.361(7) . ?
N3 C7 1.434(7) . ?
N4 C12 1.310(7) . ?
N4 C11 1.375(8) . ?
N5 C41 1.305(9) . ?
N5 C40 1.375(9) . ?
N6 C41 1.331(8) . ?
N6 C39 1.361(9) . ?
N6 C37 1.406(9) . ?
C1 C2 1.355(10) . ?
C1 H1 0.9300 . ?
C2 H2A 0.9300 . ?
C3 H3 0.9300 . ?
C4 C9 1.363(9) . ?
C4 C5 1.387(10) . ?
C5 C6 1.398(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.363(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.384(9) . ?
C8 C9 1.378(8) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.343(8) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.500(6) . ?
C14 C19 1.387(7) . ?
C14 C15 1.395(7) . ?
C15 C16 1.396(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.390(7) . ?
C16 C28 1.491(6) . ?
C17 C18 1.395(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.387(7) . ?
C18 C20 1.491(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.395(7) . ?
C20 C25 1.398(7) . ?
C21 C22 1.385(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.381(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.391(8) . ?
C23 C26 1.494(8) . ?
C24 C25 1.374(7) . ?
C24 H24 0.9300 . ?
C25 C27 1.507(8) . ?
C28 C29 1.387(7) . ?
C28 C33 1.413(7) . ?
C29 C30 1.391(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.373(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.378(7) . ?
C31 C34 1.505(7) . ?
C32 C33 1.388(7) . ?
C32 H32 0.9300 . ?
C33 C35 1.502(7) . ?
C36 C38 1.354(10) 5_675 ?
C36 C37 1.387(9) . ?
C36 H36 0.9300 . ?
C37 C38 1.382(9) . ?
C38 H38 0.9300 . ?
C39 C40 1.330(11) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Cd1 N1 94.59(18) . 8_554 ?
N4 Cd1 O10 142.07(15) . . ?
N1 Cd1 O10 98.01(18) 8_554 . ?
N4 Cd1 O11 85.88(16) . . ?
N1 Cd1 O11 173.24(17) 8_554 . ?
O10 Cd1 O11 85.63(16) . . ?
N4 Cd1 O7 137.38(15) . 1_545 ?
N1 Cd1 O7 86.0(2) 8_554 1_545 ?
O10 Cd1 O7 79.31(14) . 1_545 ?
O11 Cd1 O7 89.04(18) . 1_545 ?
N4 Cd1 O8 84.62(14) . 1_545 ?
N1 Cd1 O8 92.32(17) 8_554 1_545 ?
O10 Cd1 O8 130.13(13) . 1_545 ?
O11 Cd1 O8 81.00(16) . 1_545 ?
O7 Cd1 O8 52.82(14) 1_545 1_545 ?
N4 Cd1 O9 90.18(14) . . ?
N1 Cd1 O9 93.25(16) 8_554 . ?
O10 Cd1 O9 53.61(12) . . ?
O11 Cd1 O9 93.50(14) . . ?
O7 Cd1 O9 132.40(14) 1_545 . ?
O8 Cd1 O9 172.67(13) 1_545 . ?
N5 Cd2 O5 110.40(19) . . ?
N5 Cd2 O4 100.1(2) . 7_665 ?
O5 Cd2 O4 96.84(19) . 7_665 ?
N5 Cd2 O3 100.5(2) . . ?
O5 Cd2 O3 86.49(19) . . ?
O4 Cd2 O3 156.5(2) 7_665 . ?
N5 Cd2 O6 90.92(19) . 7_665 ?
O5 Cd2 O6 158.05(16) . 7_665 ?
O4 Cd2 O6 84.00(17) 7_665 7_665 ?
O3 Cd2 O6 84.47(19) . 7_665 ?
N5 Cd2 Cd2 156.22(16) . 7_665 ?
O5 Cd2 Cd2 90.80(12) . 7_665 ?
O4 Cd2 Cd2 87.46(15) 7_665 7_665 ?
O3 Cd2 Cd2 69.24(16) . 7_665 ?
O6 Cd2 Cd2 67.29(11) 7_665 7_665 ?
C26 O2 H2 108.1 . . ?
C27 O3 Cd2 139.8(5) . . ?
C27 O4 Cd2 116.3(5) . 7_665 ?
C35 O5 Cd2 114.6(4) . . ?
C35 O6 Cd2 141.9(4) . 7_665 ?
C34 O7 Cd1 95.8(3) . 1_565 ?
C34 O8 Cd1 89.8(3) . 1_565 ?
C13 O9 Cd1 89.3(3) . . ?
C13 O10 Cd1 95.4(3) . . ?
Cd1 O11 H11A 126.5 . . ?
Cd1 O11 H11B 118.5 . . ?
H11A O11 H11B 108.7 . . ?
H12A O12 H12B 108.8 . . ?
H13A O13 H13B 108.4 . . ?
H14A O14 H14B 108.6 . . ?
H15A O15 H15B 108.6 . . ?
C3 N1 C1 105.0(5) . . ?
C3 N1 Cd1 122.2(4) . 8 ?
C1 N1 Cd1 132.0(4) . 8 ?
C3 N2 C2 106.0(5) . . ?
C3 N2 C4 126.4(5) . . ?
C2 N2 C4 127.4(6) . . ?
C12 N3 C10 107.0(5) . . ?
C12 N3 C7 125.9(5) . . ?
C10 N3 C7 126.6(5) . . ?
C12 N4 C11 105.0(5) . . ?
C12 N4 Cd1 123.6(4) . . ?
C11 N4 Cd1 131.3(4) . . ?
C41 N5 C40 106.0(6) . . ?
C41 N5 Cd2 120.0(5) . . ?
C40 N5 Cd2 134.0(5) . . ?
C41 N6 C39 107.3(6) . . ?
C41 N6 C37 125.3(6) . . ?
C39 N6 C37 127.5(6) . . ?
C2 C1 N1 110.1(6) . . ?
C2 C1 H1 124.9 . . ?
N1 C1 H1 124.9 . . ?
C1 C2 N2 106.4(7) . . ?
C1 C2 H2A 126.8 . . ?
N2 C2 H2A 126.8 . . ?
N1 C3 N2 112.4(6) . . ?
N1 C3 H3 123.8 . . ?
N2 C3 H3 123.8 . . ?
C9 C4 C5 120.8(6) . . ?
C9 C4 N2 119.8(6) . . ?
C5 C4 N2 119.5(6) . . ?
C4 C5 C6 118.8(6) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C7 C6 C5 120.3(6) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 120.0(5) . . ?
C6 C7 N3 120.6(5) . . ?
C8 C7 N3 119.4(5) . . ?
C9 C8 C7 120.2(6) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C4 C9 C8 119.9(6) . . ?
C4 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 N3 106.2(5) . . ?
C11 C10 H10 126.9 . . ?
N3 C10 H10 126.9 . . ?
C10 C11 N4 110.3(5) . . ?
C10 C11 H11 124.8 . . ?
N4 C11 H11 124.8 . . ?
N4 C12 N3 111.5(5) . . ?
N4 C12 H12 124.3 . . ?
N3 C12 H12 124.3 . . ?
O9 C13 O10 121.7(4) . . ?
O9 C13 C14 119.8(4) . . ?
O10 C13 C14 118.5(4) . . ?
C19 C14 C15 119.3(4) . . ?
C19 C14 C13 120.9(4) . . ?
C15 C14 C13 119.8(4) . . ?
C14 C15 C16 121.0(4) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C15 118.0(4) . . ?
C17 C16 C28 121.0(4) . . ?
C15 C16 C28 120.8(4) . . ?
C16 C17 C18 122.1(4) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C19 C18 C17 118.4(4) . . ?
C19 C18 C20 120.7(4) . . ?
C17 C18 C20 120.9(4) . . ?
C18 C19 C14 121.1(4) . . ?
C18 C19 H19 119.4 . . ?
C14 C19 H19 119.4 . . ?
C21 C20 C25 118.0(4) . . ?
C21 C20 C18 119.7(4) . . ?
C25 C20 C18 122.2(4) . . ?
C22 C21 C20 120.8(5) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C23 C22 C21 120.7(5) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 118.8(5) . . ?
C22 C23 C26 120.1(5) . . ?
C24 C23 C26 121.0(5) . . ?
C25 C24 C23 120.9(5) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C20 120.8(5) . . ?
C24 C25 C27 117.0(5) . . ?
C20 C25 C27 122.2(5) . . ?
O1 C26 O2 123.4(5) . . ?
O1 C26 C23 123.1(5) . . ?
O2 C26 C23 113.5(5) . . ?
O4 C27 O3 126.5(6) . . ?
O4 C27 C25 118.0(6) . . ?
O3 C27 C25 115.5(6) . . ?
C29 C28 C33 117.8(4) . . ?
C29 C28 C16 119.7(4) . . ?
C33 C28 C16 122.4(4) . . ?
C28 C29 C30 121.5(5) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C31 C30 C29 120.3(5) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 119.1(5) . . ?
C30 C31 C34 122.5(5) . . ?
C32 C31 C34 118.3(5) . . ?
C31 C32 C33 121.6(5) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
C32 C33 C28 119.6(5) . . ?
C32 C33 C35 116.6(5) . . ?
C28 C33 C35 123.8(4) . . ?
O7 C34 O8 121.7(5) . . ?
O7 C34 C31 118.9(5) . . ?
O8 C34 C31 119.5(5) . . ?
O6 C35 O5 125.3(5) . . ?
O6 C35 C33 118.6(5) . . ?
O5 C35 C33 116.0(5) . . ?
C38 C36 C37 120.2(6) 5_675 . ?
C38 C36 H36 119.9 5_675 . ?
C37 C36 H36 119.9 . . ?
C38 C37 C36 120.1(7) . . ?
C38 C37 N6 120.4(6) . . ?
C36 C37 N6 119.5(6) . . ?
C36 C38 C37 119.7(6) 5_675 . ?
C36 C38 H38 120.1 5_675 . ?
C37 C38 H38 120.1 . . ?
C40 C39 N6 106.8(6) . . ?
C40 C39 H39 126.6 . . ?
N6 C39 H39 126.6 . . ?
C39 C40 N5 109.0(7) . . ?
C39 C40 H40 125.5 . . ?
N5 C40 H40 125.5 . . ?
N5 C41 N6 110.9(6) . . ?
N5 C41 H41 124.5 . . ?
N6 C41 H41 124.5 . . ?

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
C3 N1 C1 C2 -0.9(11) . . . . ?
Cd1 N1 C1 C2 -170.1(7) 8 . . . ?
N1 C1 C2 N2 0.8(12) . . . . ?
C3 N2 C2 C1 -0.3(11) . . . . ?
C4 N2 C2 C1 175.3(8) . . . . ?
C1 N1 C3 N2 0.6(9) . . . . ?
Cd1 N1 C3 N2 171.2(4) 8 . . . ?
C2 N2 C3 N1 -0.2(9) . . . . ?
C4 N2 C3 N1 -175.9(6) . . . . ?
C3 N2 C4 C9 37.0(10) . . . . ?
C2 N2 C4 C9 -137.9(9) . . . . ?
C3 N2 C4 C5 -143.4(7) . . . . ?
C2 N2 C4 C5 41.8(11) . . . . ?
C9 C4 C5 C6 1.5(10) . . . . ?
N2 C4 C5 C6 -178.2(6) . . . . ?
C4 C5 C6 C7 0.1(10) . . . . ?
C5 C6 C7 C8 -1.2(10) . . . . ?
C5 C6 C7 N3 177.0(6) . . . . ?
C12 N3 C7 C6 158.3(6) . . . . ?
C10 N3 C7 C6 -30.9(9) . . . . ?
C12 N3 C7 C8 -23.4(9) . . . . ?
C10 N3 C7 C8 147.3(6) . . . . ?
C6 C7 C8 C9 0.9(10) . . . . ?
N3 C7 C8 C9 -177.4(6) . . . . ?
C5 C4 C9 C8 -1.9(11) . . . . ?
N2 C4 C9 C8 177.8(6) . . . . ?
C7 C8 C9 C4 0.7(11) . . . . ?
C12 N3 C10 C11 0.3(6) . . . . ?
C7 N3 C10 C11 -171.9(5) . . . . ?
N3 C10 C11 N4 -0.3(7) . . . . ?
C12 N4 C11 C10 0.1(6) . . . . ?
Cd1 N4 C11 C10 -177.9(4) . . . . ?
C11 N4 C12 N3 0.0(6) . . . . ?
Cd1 N4 C12 N3 178.3(3) . . . . ?
C10 N3 C12 N4 -0.2(6) . . . . ?
C7 N3 C12 N4 172.0(5) . . . . ?
Cd1 O9 C13 O10 -1.7(5) . . . . ?
Cd1 O9 C13 C14 -179.8(4) . . . . ?
Cd1 O10 C13 O9 1.8(6) . . . . ?
Cd1 O10 C13 C14 179.9(4) . . . . ?
O9 C13 C14 C19 -173.2(5) . . . . ?
O10 C13 C14 C19 8.6(7) . . . . ?
O9 C13 C14 C15 6.5(7) . . . . ?
O10 C13 C14 C15 -171.7(5) . . . . ?
C19 C14 C15 C16 -2.6(7) . . . . ?
C13 C14 C15 C16 177.7(4) . . . . ?
C14 C15 C16 C17 2.7(7) . . . . ?
C14 C15 C16 C28 178.1(4) . . . . ?
C15 C16 C17 C18 -1.3(7) . . . . ?
C28 C16 C17 C18 -176.6(4) . . . . ?
C16 C17 C18 C19 -0.3(7) . . . . ?
C16 C17 C18 C20 178.4(4) . . . . ?
C17 C18 C19 C14 0.4(7) . . . . ?
C20 C18 C19 C14 -178.3(4) . . . . ?
C15 C14 C19 C18 1.0(7) . . . . ?
C13 C14 C19 C18 -179.3(4) . . . . ?
C19 C18 C20 C21 56.1(7) . . . . ?
C17 C18 C20 C21 -122.5(5) . . . . ?
C19 C18 C20 C25 -126.2(5) . . . . ?
C17 C18 C20 C25 55.1(7) . . . . ?
C25 C20 C21 C22 1.1(8) . . . . ?
C18 C20 C21 C22 178.8(5) . . . . ?
C20 C21 C22 C23 1.9(9) . . . . ?
C21 C22 C23 C24 -3.2(9) . . . . ?
C21 C22 C23 C26 179.6(5) . . . . ?
C22 C23 C24 C25 1.6(9) . . . . ?
C26 C23 C24 C25 178.8(5) . . . . ?
C23 C24 C25 C20 1.3(9) . . . . ?
C23 C24 C25 C27 -178.8(6) . . . . ?
C21 C20 C25 C24 -2.6(8) . . . . ?
C18 C20 C25 C24 179.7(5) . . . . ?
C21 C20 C25 C27 177.5(5) . . . . ?
C18 C20 C25 C27 -0.2(8) . . . . ?
C22 C23 C26 O1 7.0(9) . . . . ?
C24 C23 C26 O1 -170.1(6) . . . . ?
C22 C23 C26 O2 -171.6(5) . . . . ?
C24 C23 C26 O2 11.2(8) . . . . ?
Cd2 O4 C27 O3 5.1(8) 7_665 . . . ?
Cd2 O4 C27 C25 -174.3(4) 7_665 . . . ?
Cd2 O3 C27 O4 -12.1(11) . . . . ?
Cd2 O3 C27 C25 167.3(5) . . . . ?
C24 C25 C27 O4 -117.7(6) . . . . ?
C20 C25 C27 O4 62.2(8) . . . . ?
C24 C25 C27 O3 62.8(7) . . . . ?
C20 C25 C27 O3 -117.3(6) . . . . ?
C17 C16 C28 C29 137.1(5) . . . . ?
C15 C16 C28 C29 -38.1(7) . . . . ?
C17 C16 C28 C33 -38.0(7) . . . . ?
C15 C16 C28 C33 146.8(5) . . . . ?
C33 C28 C29 C30 1.4(8) . . . . ?
C16 C28 C29 C30 -173.9(5) . . . . ?
C28 C29 C30 C31 1.4(8) . . . . ?
C29 C30 C31 C32 -2.0(8) . . . . ?
C29 C30 C31 C34 176.6(5) . . . . ?
C30 C31 C32 C33 -0.3(8) . . . . ?
C34 C31 C32 C33 -178.9(5) . . . . ?
C31 C32 C33 C28 3.1(8) . . . . ?
C31 C32 C33 C35 -175.3(5) . . . . ?
C29 C28 C33 C32 -3.6(8) . . . . ?
C16 C28 C33 C32 171.6(5) . . . . ?
C29 C28 C33 C35 174.6(5) . . . . ?
C16 C28 C33 C35 -10.2(8) . . . . ?
Cd1 O7 C34 O8 0.5(7) 1_565 . . . ?
Cd1 O7 C34 C31 -179.7(5) 1_565 . . . ?
Cd1 O8 C34 O7 -0.4(7) 1_565 . . . ?
Cd1 O8 C34 C31 179.7(5) 1_565 . . . ?
C30 C31 C34 O7 -160.3(6) . . . . ?
C32 C31 C34 O7 18.2(8) . . . . ?
C30 C31 C34 O8 19.5(9) . . . . ?
C32 C31 C34 O8 -161.9(6) . . . . ?
Cd2 O6 C35 O5 -4.3(10) 7_665 . . . ?
Cd2 O6 C35 C33 177.1(4) 7_665 . . . ?
Cd2 O5 C35 O6 1.1(8) . . . . ?
Cd2 O5 C35 C33 179.7(4) . . . . ?
C32 C33 C35 O6 129.6(6) . . . . ?
C28 C33 C35 O6 -48.6(8) . . . . ?
C32 C33 C35 O5 -49.1(7) . . . . ?
C28 C33 C35 O5 132.7(6) . . . . ?
C38 C36 C37 C38 0.2(13) 5_675 . . . ?
C38 C36 C37 N6 178.4(7) 5_675 . . . ?
C41 N6 C37 C38 131.8(8) . . . . ?
C39 N6 C37 C38 -48.2(11) . . . . ?
C41 N6 C37 C36 -46.4(10) . . . . ?
C39 N6 C37 C36 133.6(8) . . . . ?
C36 C37 C38 C36 -0.2(13) . . . 5_675 ?
N6 C37 C38 C36 -178.3(7) . . . 5_675 ?
C41 N6 C39 C40 -1.0(9) . . . . ?
C37 N6 C39 C40 179.0(7) . . . . ?
N6 C39 C40 N5 0.3(9) . . . . ?
C41 N5 C40 C39 0.5(9) . . . . ?
Cd2 N5 C40 C39 -178.3(6) . . . . ?
C40 N5 C41 N6 -1.2(9) . . . . ?
Cd2 N5 C41 N6 177.8(5) . . . . ?
C39 N6 C41 N5 1.4(9) . . . . ?
C37 N6 C41 N5 -178.6(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2 O8 0.85 1.74 2.581(6) 172.0 3_444 yes
O11 H11A O10 0.85 1.90 2.734(6) 168.3 2_656 yes
O11 H11B O12 0.85 2.19 3.027(7) 167.6 . yes
O12 H12A O8 0.85 2.32 3.148(8) 163.6 1_545 yes
O12 H12B O5 0.85 2.11 2.937(8) 163.4 2_646 yes
O13 H13A O15 0.85 1.75 2.60(3) 177.6 . yes
O13 H13B O10 0.85 2.28 3.13(2) 177.7 8 yes
O14 H14A O4 0.85 1.99 2.83(2) 170.2 8 yes
O14 H14B O13 0.85 1.88 2.72(3) 170.6 . yes
O15 H15A O14 0.85 1.81 2.66(3) 172.6 7_656 yes
O15 H15B O12 0.85 1.97 2.81(3) 173.2 7_656 yes

_refine_diff_density_max         2.252
_refine_diff_density_min         -1.973
_refine_diff_density_rms         0.151

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1570349'
_audit_update_record             
;
2018-06-19 deposited with the CCDC.
2018-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H24 Cd2 N4 O10, H2 O'
_chemical_formula_sum            'C37 H26 Cd2 N4 O11'
_chemical_formula_weight         927.42

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   11.0510(4)
_cell_length_b                   29.4197(11)
_cell_length_c                   10.4787(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.2150(10)
_cell_angle_gamma                90
_cell_volume                     3379.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.042
_cell_measurement_theta_min      3.182

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_F_000             1840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.330
_shelx_estimated_absorpt_T_min   0.653
_shelx_estimated_absorpt_T_max   0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6151
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0819 before and 0.0639 after correction.
The Ratio of minimum to maximum transmission is 0.8250.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52912
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.182
_diffrn_reflns_theta_max         27.590
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7800
_reflns_number_gt                5998
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0440P)²+3.1891P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7800
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.0927
_refine_ls_wR_factor_gt          0.0844
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.20441(2) 0.50731(2) 0.71118(2) 0.02297(8) Uani 1 1 d . . . . .
Cd2 Cd -0.00818(2) 0.59269(2) 0.47180(2) 0.02455(8) Uani 1 1 d . . . . .
O1 O 0.8040(2) 0.56277(10) 0.4879(3) 0.0435(7) Uani 1 1 d . . . . .
O2 O 0.6639(3) 0.54704(10) 0.3269(3) 0.0433(7) Uani 1 1 d . . . . .
O3 O 0.1891(2) 0.61655(8) 0.4707(2) 0.0270(6) Uani 1 1 d . . . . .
O4 O 0.2548(2) 0.54789(8) 0.5343(3) 0.0327(6) Uani 1 1 d . . . . .
O5 O 0.3727(3) 0.80984(10) 0.7751(3) 0.0513(8) Uani 1 1 d . . . . .
O6 O 0.2210(3) 0.80001(9) 0.8930(3) 0.0509(8) Uani 1 1 d . . . . .
H6 H 0.224155 0.828688 0.902726 0.076 Uiso 1 1 d R U . . .
O7 O -0.0152(3) 0.54872(9) 1.2953(2) 0.0415(7) Uani 1 1 d . . . . .
O8 O -0.1232(2) 0.52310(10) 1.1208(2) 0.0367(7) Uani 1 1 d . . . . .
O9 O -0.0175(3) 0.63097(9) 0.6774(2) 0.0368(6) Uani 1 1 d . . . . .
O10 O 0.0525(2) 0.56130(8) 0.6759(2) 0.0263(5) Uani 1 1 d . . . . .
O11 O 0.7676(5) 0.51599(17) 0.7325(4) 0.1022(15) Uani 1 1 d . . . . .
H11C H 0.827414 0.497671 0.736878 0.153 Uiso 1 1 d R U . . .
H11D H 0.767604 0.531821 0.664708 0.153 Uiso 1 1 d R U . . .
N1 N 0.9198(3) 0.84117(11) 0.8829(3) 0.0391(8) Uani 1 1 d . . . . .
N2 N 0.8892(4) 0.76774(13) 0.8613(4) 0.0518(10) Uani 1 1 d . . . . .
N3 N 0.5244(3) 0.56437(11) 0.9525(3) 0.0363(8) Uani 1 1 d . . . . .
N4 N 0.3523(3) 0.53679(10) 0.8588(3) 0.0290(7) Uani 1 1 d . . . . .
C1 C 0.8498(6) 0.8333(2) 0.7688(5) 0.079(2) Uani 1 1 d . . . . .
H1 H 0.820578 0.855394 0.709356 0.095 Uiso 1 1 calc R U . . .
C2 C 0.8301(7) 0.7888(2) 0.7562(6) 0.099(3) Uani 1 1 d . . . . .
H2 H 0.783761 0.774573 0.687355 0.119 Uiso 1 1 calc R U . . .
C3 C 0.9407(4) 0.80143(15) 0.9349(4) 0.0417(10) Uani 1 1 d . . . . .
H3 H 0.986420 0.796867 1.014565 0.050 Uiso 1 1 calc R U . . .
C4 C 0.8910(5) 0.71956(16) 0.8889(6) 0.0721(17) Uani 1 1 d . . . . .
H4A H 0.951751 0.713717 0.962233 0.087 Uiso 1 1 calc R U . . .
H4B H 0.915489 0.703311 0.815810 0.087 Uiso 1 1 calc R U . . .
C5 C 0.7679(4) 0.70094(14) 0.9179(4) 0.0416(10) Uani 1 1 d . . . . .
C6 C 0.7553(4) 0.65436(14) 0.9236(4) 0.0412(10) Uani 1 1 d . . . . .
H6A H 0.818055 0.635932 0.902049 0.049 Uiso 1 1 calc R U . . .
C7 C 0.6527(3) 0.63442(13) 0.9604(4) 0.0360(9) Uani 1 1 d . . . . .
C8 C 0.5597(4) 0.66235(15) 0.9899(5) 0.0471(11) Uani 1 1 d . . . . .
H8 H 0.489503 0.649806 1.015900 0.057 Uiso 1 1 calc R U . . .
C9 C 0.5712(4) 0.70902(15) 0.9809(5) 0.0470(11) Uani 1 1 d . . . . .
H9 H 0.507637 0.727618 0.999543 0.056 Uiso 1 1 calc R U . . .
C10 C 0.6744(4) 0.72828(14) 0.9450(5) 0.0460(11) Uani 1 1 d . . . . .
H10 H 0.680881 0.759708 0.939167 0.055 Uiso 1 1 calc R U . . .
C11 C 0.6486(4) 0.58292(14) 0.9690(5) 0.0529(13) Uani 1 1 d . . . . .
H11A H 0.693166 0.570130 0.903392 0.063 Uiso 1 1 calc R U . . .
H11B H 0.689572 0.573526 1.052073 0.063 Uiso 1 1 calc R U . . .
C12 C 0.4518(4) 0.55712(14) 1.0466(4) 0.0436(11) Uani 1 1 d . . . . .
H12 H 0.471428 0.562957 1.133946 0.052 Uiso 1 1 calc R U . . .
C13 C 0.3469(4) 0.54001(13) 0.9888(4) 0.0361(9) Uani 1 1 d . . . . .
H13 H 0.280610 0.531595 1.030166 0.043 Uiso 1 1 calc R U . . .
C14 C 0.4610(4) 0.55126(12) 0.8420(4) 0.0326(9) Uani 1 1 d . . . . .
H14 H 0.490448 0.552287 0.762709 0.039 Uiso 1 1 calc R U . . .
C15 C 0.6991(3) 0.56716(13) 0.4292(4) 0.0301(9) Uani 1 1 d . . . . .
C16 C 0.6093(3) 0.59578(12) 0.4884(4) 0.0290(8) Uani 1 1 d . . . . .
C17 C 0.6450(3) 0.63282(14) 0.5635(4) 0.0360(9) Uani 1 1 d . . . . .
H17 H 0.726633 0.641383 0.575903 0.043 Uiso 1 1 calc R U . . .
C18 C 0.5598(3) 0.65741(13) 0.6209(4) 0.0325(9) Uani 1 1 d . . . . .
H18 H 0.585211 0.682935 0.669367 0.039 Uiso 1 1 calc R U . . .
C19 C 0.4372(3) 0.64509(11) 0.6083(3) 0.0225(7) Uani 1 1 d . . . . .
C20 C 0.4008(3) 0.60678(11) 0.5323(3) 0.0215(7) Uani 1 1 d . . . . .
C21 C 0.4868(3) 0.58305(13) 0.4726(3) 0.0264(8) Uani 1 1 d . . . . .
H21 H 0.462086 0.558162 0.421101 0.032 Uiso 1 1 calc R U . . .
C22 C 0.2720(3) 0.58897(12) 0.5119(3) 0.0224(7) Uani 1 1 d . . . . .
C23 C 0.3555(3) 0.66868(12) 0.6895(3) 0.0227(7) Uani 1 1 d . . . . .
C24 C 0.3600(3) 0.71553(12) 0.7092(3) 0.0264(8) Uani 1 1 d . . . . .
H24 H 0.408412 0.733449 0.662845 0.032 Uiso 1 1 calc R U . . .
C25 C 0.2929(3) 0.73566(12) 0.7974(3) 0.0259(8) Uani 1 1 d . . . . .
C26 C 0.2226(3) 0.70919(12) 0.8690(3) 0.0264(8) Uani 1 1 d . . . . .
H26 H 0.179926 0.722764 0.929970 0.032 Uiso 1 1 calc R U . . .
C27 C 0.2155(3) 0.66259(11) 0.8503(3) 0.0229(7) Uani 1 1 d . . . . .
C28 C 0.2812(3) 0.64318(11) 0.7597(3) 0.0222(7) Uani 1 1 d . . . . .
H28 H 0.275284 0.612007 0.745592 0.027 Uiso 1 1 calc R U . . .
C29 C 0.3021(3) 0.78577(12) 0.8201(4) 0.0295(8) Uani 1 1 d . . . . .
C30 C 0.1469(3) 0.63341(12) 0.9319(3) 0.0243(8) Uani 1 1 d . . . . .
C31 C 0.1692(4) 0.63716(13) 1.0646(3) 0.0340(9) Uani 1 1 d . . . . .
H31 H 0.224306 0.658823 1.101104 0.041 Uiso 1 1 calc R U . . .
C32 C 0.1105(4) 0.60912(13) 1.1440(3) 0.0327(9) Uani 1 1 d . . . . .
H32 H 0.126476 0.612139 1.232820 0.039 Uiso 1 1 calc R U . . .
C33 C 0.0285(3) 0.57674(12) 1.0912(3) 0.0226(7) Uani 1 1 d . . . . .
C34 C 0.0069(3) 0.57210(12) 0.9578(3) 0.0231(7) Uani 1 1 d . . . . .
H34 H -0.046634 0.549832 0.921856 0.028 Uiso 1 1 calc R U . . .
C35 C 0.0642(3) 0.60022(11) 0.8788(3) 0.0209(7) Uani 1 1 d . . . . .
C36 C -0.0409(3) 0.54774(12) 1.1744(3) 0.0259(8) Uani 1 1 d . . . . .
C37 C 0.0302(3) 0.59778(12) 0.7352(3) 0.0227(7) 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
Cd1 O2 2.232(3) 3_666 ?
Cd1 O8 2.259(3) 3_567 ?
Cd1 N4 2.276(3) . ?
Cd1 O10 2.307(2) . ?
Cd1 O4 2.330(2) . ?
Cd2 O7 2.251(3) 1_554 ?
Cd2 N1 2.259(3) 4_475 ?
Cd2 O1 2.281(3) 1_455 ?
Cd2 O3 2.292(2) . ?
Cd2 O10 2.349(2) . ?
Cd2 O9 2.444(3) . ?
Cd2 C37 2.744(3) . ?
O1 C15 1.248(5) . ?
O2 C15 1.244(5) . ?
O3 C22 1.259(4) . ?
O4 C22 1.250(4) . ?
O5 C29 1.194(5) . ?
O6 C29 1.317(5) . ?
O6 H6 0.8501 . ?
O7 C36 1.262(4) . ?
O8 C36 1.241(4) . ?
O9 C37 1.232(4) . ?
O10 C37 1.280(4) . ?
O11 H11C 0.8501 . ?
O11 H11D 0.8499 . ?
N1 C3 1.298(5) . ?
N1 C1 1.359(6) . ?
N2 C3 1.338(5) . ?
N2 C2 1.357(7) . ?
N2 C4 1.446(6) . ?
N3 C14 1.333(5) . ?
N3 C12 1.363(6) . ?
N3 C11 1.468(5) . ?
N4 C14 1.306(5) . ?
N4 C13 1.375(5) . ?
C1 C2 1.332(8) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.532(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C10 1.368(6) . ?
C5 C6 1.380(6) . ?
C6 C7 1.374(6) . ?
C6 H6A 0.9300 . ?
C7 C8 1.381(6) . ?
C7 C11 1.519(5) . ?
C8 C9 1.383(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.368(6) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.337(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.495(5) . ?
C16 C17 1.373(5) . ?
C16 C21 1.394(5) . ?
C17 C18 1.383(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.393(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.409(5) . ?
C19 C23 1.488(5) . ?
C20 C21 1.390(5) . ?
C20 C22 1.506(5) . ?
C21 H21 0.9300 . ?
C23 C28 1.389(5) . ?
C23 C24 1.394(5) . ?
C24 C25 1.389(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.386(5) . ?
C25 C29 1.495(5) . ?
C26 C27 1.386(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.388(5) . ?
C27 C30 1.485(5) . ?
C28 H28 0.9300 . ?
C30 C31 1.386(5) . ?
C30 C35 1.404(5) . ?
C31 C32 1.388(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.382(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.395(5) . ?
C33 C36 1.498(5) . ?
C34 C35 1.380(5) . ?
C34 H34 0.9300 . ?
C35 C37 1.506(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd1 O8 100.79(11) 3_666 3_567 ?
O2 Cd1 N4 88.02(11) 3_666 . ?
O8 Cd1 N4 86.74(10) 3_567 . ?
O2 Cd1 O10 160.48(9) 3_666 . ?
O8 Cd1 O10 92.60(9) 3_567 . ?
N4 Cd1 O10 107.02(9) . . ?
O2 Cd1 O4 89.92(10) 3_666 . ?
O8 Cd1 O4 168.78(10) 3_567 . ?
N4 Cd1 O4 97.03(10) . . ?
O10 Cd1 O4 76.20(9) . . ?
O7 Cd2 N1 100.50(11) 1_554 4_475 ?
O7 Cd2 O1 84.33(11) 1_554 1_455 ?
N1 Cd2 O1 94.94(12) 4_475 1_455 ?
O7 Cd2 O3 96.11(10) 1_554 . ?
N1 Cd2 O3 91.15(11) 4_475 . ?
O1 Cd2 O3 173.71(10) 1_455 . ?
O7 Cd2 O10 119.93(9) 1_554 . ?
N1 Cd2 O10 139.44(10) 4_475 . ?
O1 Cd2 O10 86.52(10) 1_455 . ?
O3 Cd2 O10 87.84(8) . . ?
O7 Cd2 O9 171.20(9) 1_554 . ?
N1 Cd2 O9 85.11(10) 4_475 . ?
O1 Cd2 O9 88.46(10) 1_455 . ?
O3 Cd2 O9 90.51(9) . . ?
O10 Cd2 O9 54.37(8) . . ?
O7 Cd2 C37 147.50(10) 1_554 . ?
N1 Cd2 C37 111.70(11) 4_475 . ?
O1 Cd2 C37 88.48(10) 1_455 . ?
O3 Cd2 C37 87.81(9) . . ?
O10 Cd2 C37 27.74(9) . . ?
O9 Cd2 C37 26.69(9) . . ?
C15 O1 Cd2 136.1(3) . 1_655 ?
C15 O2 Cd1 110.7(2) . 3_666 ?
C22 O3 Cd2 116.9(2) . . ?
C22 O4 Cd1 134.6(2) . . ?
C29 O6 H6 111.4 . . ?
C36 O7 Cd2 144.8(2) . 1_556 ?
C36 O8 Cd1 102.6(2) . 3_567 ?
C37 O9 Cd2 90.3(2) . . ?
C37 O10 Cd1 132.9(2) . . ?
C37 O10 Cd2 93.6(2) . . ?
Cd1 O10 Cd2 122.37(10) . . ?
H11C O11 H11D 108.0 . . ?
C3 N1 C1 105.5(4) . . ?
C3 N1 Cd2 124.6(3) . 4_676 ?
C1 N1 Cd2 129.9(3) . 4_676 ?
C3 N2 C2 104.8(4) . . ?
C3 N2 C4 128.1(5) . . ?
C2 N2 C4 127.1(5) . . ?
C14 N3 C12 106.9(3) . . ?
C14 N3 C11 126.2(4) . . ?
C12 N3 C11 126.9(4) . . ?
C14 N4 C13 105.4(3) . . ?
C14 N4 Cd1 128.8(3) . . ?
C13 N4 Cd1 125.6(3) . . ?
C2 C1 N1 108.8(5) . . ?
C2 C1 H1 125.6 . . ?
N1 C1 H1 125.6 . . ?
C1 C2 N2 108.2(5) . . ?
C1 C2 H2 125.9 . . ?
N2 C2 H2 125.9 . . ?
N1 C3 N2 112.7(4) . . ?
N1 C3 H3 123.7 . . ?
N2 C3 H3 123.7 . . ?
N2 C4 C5 113.6(4) . . ?
N2 C4 H4A 108.9 . . ?
C5 C4 H4A 108.9 . . ?
N2 C4 H4B 108.9 . . ?
C5 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
C10 C5 C6 119.5(4) . . ?
C10 C5 C4 123.0(4) . . ?
C6 C5 C4 117.4(4) . . ?
C7 C6 C5 121.8(4) . . ?
C7 C6 H6A 119.1 . . ?
C5 C6 H6A 119.1 . . ?
C6 C7 C8 118.2(4) . . ?
C6 C7 C11 118.3(4) . . ?
C8 C7 C11 123.5(4) . . ?
C7 C8 C9 119.9(4) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C10 C9 C8 121.1(4) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C5 C10 C9 119.4(4) . . ?
C5 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
N3 C11 C7 113.5(3) . . ?
N3 C11 H11A 108.9 . . ?
C7 C11 H11A 108.9 . . ?
N3 C11 H11B 108.9 . . ?
C7 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C13 C12 N3 106.7(4) . . ?
C13 C12 H12 126.7 . . ?
N3 C12 H12 126.7 . . ?
C12 C13 N4 109.3(4) . . ?
C12 C13 H13 125.3 . . ?
N4 C13 H13 125.3 . . ?
N4 C14 N3 111.6(4) . . ?
N4 C14 H14 124.2 . . ?
N3 C14 H14 124.2 . . ?
O2 C15 O1 123.1(4) . . ?
O2 C15 C16 118.2(3) . . ?
O1 C15 C16 118.6(3) . . ?
C17 C16 C21 119.1(3) . . ?
C17 C16 C15 121.8(3) . . ?
C21 C16 C15 119.0(3) . . ?
C16 C17 C18 120.1(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 122.0(3) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C18 C19 C20 117.9(3) . . ?
C18 C19 C23 118.5(3) . . ?
C20 C19 C23 123.0(3) . . ?
C21 C20 C19 119.5(3) . . ?
C21 C20 C22 116.7(3) . . ?
C19 C20 C22 123.8(3) . . ?
C20 C21 C16 121.4(3) . . ?
C20 C21 H21 119.3 . . ?
C16 C21 H21 119.3 . . ?
O4 C22 O3 124.4(3) . . ?
O4 C22 C20 118.2(3) . . ?
O3 C22 C20 117.3(3) . . ?
C28 C23 C24 117.9(3) . . ?
C28 C23 C19 119.5(3) . . ?
C24 C23 C19 122.2(3) . . ?
C25 C24 C23 120.5(3) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C26 C25 C24 120.2(3) . . ?
C26 C25 C29 120.0(3) . . ?
C24 C25 C29 119.7(3) . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 118.6(3) . . ?
C26 C27 C30 121.0(3) . . ?
C28 C27 C30 120.3(3) . . ?
C27 C28 C23 122.3(3) . . ?
C27 C28 H28 118.8 . . ?
C23 C28 H28 118.8 . . ?
O5 C29 O6 124.5(4) . . ?
O5 C29 C25 123.8(4) . . ?
O6 C29 C25 111.6(3) . . ?
C31 C30 C35 118.5(3) . . ?
C31 C30 C27 119.5(3) . . ?
C35 C30 C27 121.9(3) . . ?
C30 C31 C32 121.1(3) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C33 C32 C31 120.2(3) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 119.3(3) . . ?
C32 C33 C36 121.2(3) . . ?
C34 C33 C36 119.5(3) . . ?
C35 C34 C33 120.6(3) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C30 120.3(3) . . ?
C34 C35 C37 119.7(3) . . ?
C30 C35 C37 119.9(3) . . ?
O8 C36 O7 121.8(3) . . ?
O8 C36 C33 117.9(3) . . ?
O7 C36 C33 120.3(3) . . ?
O9 C37 O10 121.5(3) . . ?
O9 C37 C35 119.4(3) . . ?
O10 C37 C35 119.1(3) . . ?
O9 C37 Cd2 62.99(19) . . ?
O10 C37 Cd2 58.69(17) . . ?
C35 C37 Cd2 174.5(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N1 C1 C2 0.4(7) . . . . ?
Cd2 N1 C1 C2 179.7(4) 4_676 . . . ?
N1 C1 C2 N2 -1.1(8) . . . . ?
C3 N2 C2 C1 1.3(7) . . . . ?
C4 N2 C2 C1 178.9(5) . . . . ?
C1 N1 C3 N2 0.4(6) . . . . ?
Cd2 N1 C3 N2 -178.9(3) 4_676 . . . ?
C2 N2 C3 N1 -1.1(6) . . . . ?
C4 N2 C3 N1 -178.7(4) . . . . ?
C3 N2 C4 C5 108.4(6) . . . . ?
C2 N2 C4 C5 -68.7(8) . . . . ?
N2 C4 C5 C10 -14.6(8) . . . . ?
N2 C4 C5 C6 169.2(4) . . . . ?
C10 C5 C6 C7 -2.3(7) . . . . ?
C4 C5 C6 C7 174.0(5) . . . . ?
C5 C6 C7 C8 1.1(7) . . . . ?
C5 C6 C7 C11 -177.7(4) . . . . ?
C6 C7 C8 C9 0.6(7) . . . . ?
C11 C7 C8 C9 179.3(4) . . . . ?
C7 C8 C9 C10 -1.1(7) . . . . ?
C6 C5 C10 C9 1.8(7) . . . . ?
C4 C5 C10 C9 -174.3(5) . . . . ?
C8 C9 C10 C5 -0.1(7) . . . . ?
C14 N3 C11 C7 91.4(5) . . . . ?
C12 N3 C11 C7 -88.8(5) . . . . ?
C6 C7 C11 N3 -154.7(4) . . . . ?
C8 C7 C11 N3 26.6(7) . . . . ?
C14 N3 C12 C13 -0.2(5) . . . . ?
C11 N3 C12 C13 179.9(4) . . . . ?
N3 C12 C13 N4 -0.6(5) . . . . ?
C14 N4 C13 C12 1.1(4) . . . . ?
Cd1 N4 C13 C12 177.2(3) . . . . ?
C13 N4 C14 N3 -1.3(4) . . . . ?
Cd1 N4 C14 N3 -177.2(2) . . . . ?
C12 N3 C14 N4 0.9(4) . . . . ?
C11 N3 C14 N4 -179.2(3) . . . . ?
Cd1 O2 C15 O1 12.2(5) 3_666 . . . ?
Cd1 O2 C15 C16 -164.1(3) 3_666 . . . ?
Cd2 O1 C15 O2 81.6(5) 1_655 . . . ?
Cd2 O1 C15 C16 -102.1(4) 1_655 . . . ?
O2 C15 C16 C17 -151.7(4) . . . . ?
O1 C15 C16 C17 31.8(6) . . . . ?
O2 C15 C16 C21 31.9(5) . . . . ?
O1 C15 C16 C21 -144.6(4) . . . . ?
C21 C16 C17 C18 -1.0(6) . . . . ?
C15 C16 C17 C18 -177.4(4) . . . . ?
C16 C17 C18 C19 1.9(6) . . . . ?
C17 C18 C19 C20 -1.2(6) . . . . ?
C17 C18 C19 C23 170.3(4) . . . . ?
C18 C19 C20 C21 -0.4(5) . . . . ?
C23 C19 C20 C21 -171.5(3) . . . . ?
C18 C19 C20 C22 178.9(3) . . . . ?
C23 C19 C20 C22 7.8(5) . . . . ?
C19 C20 C21 C16 1.3(5) . . . . ?
C22 C20 C21 C16 -178.0(3) . . . . ?
C17 C16 C21 C20 -0.6(6) . . . . ?
C15 C16 C21 C20 175.9(3) . . . . ?
Cd1 O4 C22 O3 -87.1(4) . . . . ?
Cd1 O4 C22 C20 94.5(4) . . . . ?
Cd2 O3 C22 O4 11.4(4) . . . . ?
Cd2 O3 C22 C20 -170.1(2) . . . . ?
C21 C20 C22 O4 52.0(4) . . . . ?
C19 C20 C22 O4 -127.3(4) . . . . ?
C21 C20 C22 O3 -126.6(3) . . . . ?
C19 C20 C22 O3 54.1(5) . . . . ?
C18 C19 C23 C28 -129.6(4) . . . . ?
C20 C19 C23 C28 41.4(5) . . . . ?
C18 C19 C23 C24 43.2(5) . . . . ?
C20 C19 C23 C24 -145.8(4) . . . . ?
C28 C23 C24 C25 0.6(5) . . . . ?
C19 C23 C24 C25 -172.3(3) . . . . ?
C23 C24 C25 C26 1.4(5) . . . . ?
C23 C24 C25 C29 178.1(3) . . . . ?
C24 C25 C26 C27 -2.1(5) . . . . ?
C29 C25 C26 C27 -178.7(3) . . . . ?
C25 C26 C27 C28 0.7(5) . . . . ?
C25 C26 C27 C30 176.1(3) . . . . ?
C26 C27 C28 C23 1.4(5) . . . . ?
C30 C27 C28 C23 -174.0(3) . . . . ?
C24 C23 C28 C27 -2.0(5) . . . . ?
C19 C23 C28 C27 171.1(3) . . . . ?
C26 C25 C29 O5 169.7(4) . . . . ?
C24 C25 C29 O5 -7.0(6) . . . . ?
C26 C25 C29 O6 -11.8(5) . . . . ?
C24 C25 C29 O6 171.5(3) . . . . ?
C26 C27 C30 C31 -50.5(5) . . . . ?
C28 C27 C30 C31 124.7(4) . . . . ?
C26 C27 C30 C35 132.8(4) . . . . ?
C28 C27 C30 C35 -51.9(5) . . . . ?
C35 C30 C31 C32 -0.5(6) . . . . ?
C27 C30 C31 C32 -177.3(3) . . . . ?
C30 C31 C32 C33 0.1(6) . . . . ?
C31 C32 C33 C34 1.0(6) . . . . ?
C31 C32 C33 C36 -176.8(4) . . . . ?
C32 C33 C34 C35 -1.7(5) . . . . ?
C36 C33 C34 C35 176.2(3) . . . . ?
C33 C34 C35 C30 1.2(5) . . . . ?
C33 C34 C35 C37 -173.9(3) . . . . ?
C31 C30 C35 C34 -0.1(5) . . . . ?
C27 C30 C35 C34 176.6(3) . . . . ?
C31 C30 C35 C37 175.0(3) . . . . ?
C27 C30 C35 C37 -8.3(5) . . . . ?
Cd1 O8 C36 O7 4.6(4) 3_567 . . . ?
Cd1 O8 C36 C33 -175.4(2) 3_567 . . . ?
Cd2 O7 C36 O8 -117.3(4) 1_556 . . . ?
Cd2 O7 C36 C33 62.7(6) 1_556 . . . ?
C32 C33 C36 O8 171.8(4) . . . . ?
C34 C33 C36 O8 -6.0(5) . . . . ?
C32 C33 C36 O7 -8.2(5) . . . . ?
C34 C33 C36 O7 174.0(3) . . . . ?
Cd2 O9 C37 O10 -5.0(3) . . . . ?
Cd2 O9 C37 C35 174.3(3) . . . . ?
Cd1 O10 C37 O9 147.4(3) . . . . ?
Cd2 O10 C37 O9 5.2(4) . . . . ?
Cd1 O10 C37 C35 -32.0(5) . . . . ?
Cd2 O10 C37 C35 -174.1(3) . . . . ?
Cd1 O10 C37 Cd2 142.2(3) . . . . ?
C34 C35 C37 O9 115.6(4) . . . . ?
C30 C35 C37 O9 -59.5(5) . . . . ?
C34 C35 C37 O10 -65.0(4) . . . . ?
C30 C35 C37 O10 119.9(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O6 H6 O3 0.85 1.82 2.624(4) 156.4 4_576 yes
O11 H11C O7 0.85 2.54 3.376(6) 167.5 3_667 yes
O11 H11D O1 0.85 2.15 2.981(5) 166.9 . yes

_refine_diff_density_max         0.804
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.114

