# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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 1537528'
_audit_update_record             
;
2017-03-13 deposited with the CCDC.
2017-03-28 downloaded from the CCDC.
;
_audit_creation_date             2017-03-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H22 Cd N4 O9'
_chemical_formula_sum            'C30 H22 Cd N4 O9'
_chemical_formula_weight         694.91
_chemical_absolute_configuration syn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 -0.8050 1.2290 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0070 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0120 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   21.838(3)
_cell_length_b                   21.838(3)
_cell_length_c                   14.721(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7020(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    71011
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.248
_cell_measurement_theta_min      1.865
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            71011
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        23.251
_diffrn_reflns_theta_max         23.251
_diffrn_reflns_theta_min         1.865
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_source                   'MX1 beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.751
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                4960
_reflns_number_total             5003
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Flack x determined using 2109 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
# SQUEEZE RESULTS (Version = 100215)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.012  0.086  0.006      1856       588 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details                           The microanalysis and TGA suggest 3.5 water molecules present in the voids on the compound. 
;
_refine_ls_abs_structure_Flack   0.010(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5003
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0235
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0338P)²+4.3290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0624
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O9(H9A,H9B)
2.b Ternary CH refined with riding coordinates:
 C2(H2), C18(H18)
2.c Me refined with riding coordinates:
 C3(H3A,H3B,H3C)
2.d Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C13(H13), C14(H14), C21(H21), C22(H22), C24(H24), C25(H25),
 C26(H26), C27(H27), C29(H29), C30(H30)
2.e Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd01 Cd 0.20490(2) 0.95069(2) 0.47919(2) 0.03408(11) Uani 1 1 d . . . . .
O1 O 0.29429(13) 0.95209(13) 0.57745(19) 0.0360(6) Uani 1 1 d . . . . .
O2 O 0.20261(14) 0.96005(16) 0.6403(2) 0.0478(8) Uani 1 1 d . . . . .
O3 O 0.36210(15) 0.86298(16) 0.7502(2) 0.0532(9) Uani 1 1 d . . . . .
O4 O 0.34795(14) 1.06523(15) 0.6868(3) 0.0481(8) Uani 1 1 d . . . . .
O5 O 0.68269(14) 0.87960(14) 0.7239(3) 0.0458(8) Uani 1 1 d . . . . .
O6 O 0.67128(14) 1.08661(14) 0.6975(2) 0.0423(7) Uani 1 1 d . . . . .
O7 O 0.72023(13) 1.02405(14) 0.8655(2) 0.0368(7) Uani 1 1 d . . . . .
O8 O 0.81353(13) 1.04251(14) 0.8134(2) 0.0449(8) Uani 1 1 d . . . . .
O9 O 0.10214(15) 0.93090(17) 0.4914(3) 0.0675(12) Uani 1 1 d . . . . .
H9A H 0.076376 0.933807 0.536936 0.101 Uiso 1 1 d GR . . . .
H9B H 0.078965 0.946288 0.448716 0.101 Uiso 1 1 d GR . . . .
N1 N 0.35526(16) 0.96702(18) 0.7350(3) 0.0401(9) Uani 1 1 d . . . . .
N2 N 0.67697(16) 0.98292(16) 0.7068(2) 0.0353(8) Uani 1 1 d . . . . .
N3 N 0.22710(17) 0.84918(16) 0.4565(3) 0.0432(10) Uani 1 1 d . . . . .
N4 N 0.30199(15) 0.55700(15) 0.2809(2) 0.0337(7) Uani 1 1 d . . . . .
C1 C 0.26030(19) 0.95854(19) 0.6453(3) 0.0357(10) Uani 1 1 d . . . . .
C2 C 0.2877(2) 0.9616(3) 0.7400(3) 0.0496(12) Uani 1 1 d . . . . .
H2 H 0.278883 0.921367 0.769601 0.059 Uiso 1 1 calc R . . . .
C3 C 0.2577(3) 1.0112(4) 0.8003(4) 0.085(2) Uani 1 1 d . . . . .
H3A H 0.213268 1.005231 0.800932 0.128 Uiso 1 1 calc R . . . .
H3B H 0.273687 1.007882 0.862327 0.128 Uiso 1 1 calc R . . . .
H3C H 0.267260 1.051800 0.775826 0.128 Uiso 1 1 calc R . . . .
C4 C 0.3880(2) 0.9115(2) 0.7377(3) 0.0378(10) Uani 1 1 d . . . . .
C5 C 0.3808(2) 1.0230(2) 0.7069(3) 0.0389(10) Uani 1 1 d . . . . .
C6 C 0.4485(2) 1.02672(19) 0.7059(3) 0.0332(9) Uani 1 1 d . . . . .
C7 C 0.4770(2) 1.0826(2) 0.6952(3) 0.0357(10) Uani 1 1 d . . . . .
H7 H 0.453392 1.118900 0.689491 0.043 Uiso 1 1 calc R . . . .
C8 C 0.5413(2) 1.08542(19) 0.6927(3) 0.0351(10) Uani 1 1 d . . . . .
H8 H 0.560885 1.123876 0.684701 0.042 Uiso 1 1 calc R . . . .
C9 C 0.57617(19) 1.03359(19) 0.7018(3) 0.0313(9) Uani 1 1 d . . . . .
C10 C 0.54818(19) 0.97608(18) 0.7115(2) 0.0293(8) Uani 1 1 d . . . . .
C11 C 0.48357(19) 0.97260(18) 0.7159(3) 0.0303(9) Uani 1 1 d . . . . .
C12 C 0.4556(2) 0.91544(19) 0.7287(3) 0.0332(9) Uani 1 1 d . . . . .
C13 C 0.4907(2) 0.8630(2) 0.7350(3) 0.0380(10) Uani 1 1 d . . . . .
H13 H 0.471340 0.824425 0.743295 0.046 Uiso 1 1 calc R . . . .
C14 C 0.5543(2) 0.86643(18) 0.7292(3) 0.0344(9) Uani 1 1 d . . . . .
H14 H 0.578064 0.830072 0.732754 0.041 Uiso 1 1 calc R . . . .
C15 C 0.58298(19) 0.92219(18) 0.7184(3) 0.0318(9) Uani 1 1 d . . . . .
C16 C 0.6513(2) 0.9247(2) 0.7164(3) 0.0376(10) Uani 1 1 d . . . . .
C17 C 0.6444(2) 1.0376(2) 0.7018(3) 0.0343(10) Uani 1 1 d . . . . .
C18 C 0.7453(2) 0.9881(2) 0.7166(3) 0.0443(11) Uani 1 1 d . . . . .
H18 H 0.760429 0.945419 0.726752 0.053 Uiso 1 1 calc R . . . .
C19 C 0.7763(2) 1.0101(3) 0.6311(4) 0.0625(15) Uani 1 1 d . . . . .
H19A H 0.775728 0.977416 0.585474 0.094 Uiso 1 1 calc GR . . . .
H19B H 0.818775 1.021248 0.644738 0.094 Uiso 1 1 calc GR . . . .
H19C H 0.754539 1.045987 0.607447 0.094 Uiso 1 1 calc GR . . . .
C20 C 0.75910(19) 1.02306(19) 0.8041(3) 0.0368(10) Uani 1 1 d . . . . .
C21 C 0.1839(2) 0.8106(2) 0.4238(5) 0.0609(17) Uani 1 1 d . . . . .
H21 H 0.142475 0.823763 0.423155 0.073 Uiso 1 1 calc R . . . .
C22 C 0.1977(2) 0.7533(2) 0.3915(4) 0.0573(15) Uani 1 1 d . . . . .
H22 H 0.165884 0.727574 0.369318 0.069 Uiso 1 1 calc R . . . .
C23 C 0.2577(2) 0.7327(2) 0.3911(3) 0.0364(10) Uani 1 1 d . . . . .
C24 C 0.3014(2) 0.77248(19) 0.4283(3) 0.0362(10) Uani 1 1 d . . . . .
H24 H 0.343057 0.760055 0.432184 0.043 Uiso 1 1 calc R . . . .
C25 C 0.2844(2) 0.82899(19) 0.4589(3) 0.0374(10) Uani 1 1 d . . . . .
H25 H 0.315113 0.855169 0.483019 0.045 Uiso 1 1 calc R . . . .
C26 C 0.25073(19) 0.58699(18) 0.2570(3) 0.0325(9) Uani 1 1 d . . . . .
H26 H 0.223890 0.567989 0.214798 0.039 Uiso 1 1 calc R . . . .
C27 C 0.23498(19) 0.64361(19) 0.2903(3) 0.0349(10) Uani 1 1 d . . . . .
H27 H 0.198221 0.663115 0.271540 0.042 Uiso 1 1 calc R . . . .
C28 C 0.2746(2) 0.67212(19) 0.3530(3) 0.0342(10) Uani 1 1 d . . . . .
C29 C 0.32801(19) 0.6415(2) 0.3768(3) 0.0365(10) Uani 1 1 d . . . . .
H29 H 0.356033 0.659316 0.418464 0.044 Uiso 1 1 calc R . . . .
C30 C 0.33991(19) 0.58471(19) 0.3392(3) 0.0356(10) Uani 1 1 d . . . . .
H30 H 0.376789 0.564423 0.355495 0.043 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd01 O1 2.430(3) . ?
Cd01 O2 2.381(3) . ?
Cd01 O7 2.404(3) 2_674 ?
Cd01 O8 2.478(3) 2_674 ?
Cd01 O9 2.292(3) . ?
Cd01 N3 2.293(4) . ?
Cd01 N4 2.331(3) 5 ?
Cd01 C1 2.733(5) . ?
Cd01 C20 2.755(5) 2_674 ?
O1 C1 1.252(5) . ?
O2 C1 1.263(5) . ?
O3 C4 1.215(5) . ?
O4 C5 1.205(5) . ?
O5 C16 1.206(5) . ?
O6 C17 1.223(5) . ?
O7 C20 1.240(5) . ?
O8 C20 1.270(5) . ?
O9 H9A 0.8775 . ?
O9 H9B 0.8739 . ?
N1 C2 1.481(6) . ?
N1 C4 1.409(6) . ?
N1 C5 1.406(6) . ?
N2 C16 1.396(6) . ?
N2 C17 1.391(6) . ?
N2 C18 1.502(5) . ?
N3 C21 1.352(6) . ?
N3 C25 1.328(6) . ?
N4 C26 1.344(5) . ?
N4 C30 1.337(6) . ?
C1 C2 1.520(7) . ?
C2 H2 1.0000 . ?
C2 C3 1.544(8) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C12 1.484(6) . ?
C5 C6 1.481(6) . ?
C6 C7 1.379(6) . ?
C6 C11 1.416(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.406(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.371(6) . ?
C9 C10 1.404(6) . ?
C9 C17 1.493(6) . ?
C10 C11 1.415(6) . ?
C10 C15 1.405(6) . ?
C11 C12 1.402(6) . ?
C12 C13 1.381(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.394(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(6) . ?
C15 C16 1.493(6) . ?
C18 H18 1.0000 . ?
C18 C19 1.508(7) . ?
C18 C20 1.528(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C22 1.373(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(7) . ?
C23 C24 1.402(6) . ?
C23 C28 1.484(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.365(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.374(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.409(6) . ?
C28 C29 1.390(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(6) . ?
C30 H30 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd01 O8 135.73(10) . 2_674 ?
O1 Cd01 C1 27.26(11) . . ?
O1 Cd01 C20 108.97(12) . 2_674 ?
O2 Cd01 O1 54.75(10) . . ?
O2 Cd01 O7 133.48(10) . 2_674 ?
O2 Cd01 O8 166.53(10) . 2_674 ?
O2 Cd01 C1 27.49(12) . . ?
O2 Cd01 C20 156.94(12) . 2_674 ?
O7 Cd01 O1 82.25(10) 2_674 . ?
O7 Cd01 O8 53.92(10) 2_674 2_674 ?
O7 Cd01 C1 107.89(11) 2_674 . ?
O7 Cd01 C20 26.73(11) 2_674 2_674 ?
O8 Cd01 C1 161.65(11) 2_674 . ?
O8 Cd01 C20 27.43(11) 2_674 2_674 ?
O9 Cd01 O1 137.92(14) . . ?
O9 Cd01 O2 85.27(14) . . ?
O9 Cd01 O7 139.79(14) . 2_674 ?
O9 Cd01 O8 85.96(14) . 2_674 ?
O9 Cd01 N3 92.07(14) . . ?
O9 Cd01 N4 97.45(13) . 5 ?
O9 Cd01 C1 112.02(15) . . ?
O9 Cd01 C20 113.07(15) . 2_674 ?
N3 Cd01 O1 85.92(12) . . ?
N3 Cd01 O2 103.43(14) . . ?
N3 Cd01 O7 88.67(12) . 2_674 ?
N3 Cd01 O8 87.08(13) . 2_674 ?
N3 Cd01 N4 165.21(14) . 5 ?
N3 Cd01 C1 95.58(14) . . ?
N3 Cd01 C20 90.27(14) . 2_674 ?
N4 Cd01 O1 94.44(11) 5 . ?
N4 Cd01 O2 88.67(12) 5 . ?
N4 Cd01 O7 76.75(11) 5 2_674 ?
N4 Cd01 O8 82.35(11) 5 2_674 ?
N4 Cd01 C1 91.33(12) 5 . ?
N4 Cd01 C20 75.61(12) 5 2_674 ?
C1 Cd01 C20 134.23(12) . 2_674 ?
C1 O1 Cd01 90.0(3) . . ?
C1 O2 Cd01 92.0(3) . . ?
C20 O7 Cd01 92.6(3) . 2_675 ?
C20 O8 Cd01 88.5(3) . 2_675 ?
Cd01 O9 H9A 132.4 . . ?
Cd01 O9 H9B 116.0 . . ?
H9A O9 H9B 98.6 . . ?
C4 N1 C2 115.9(4) . . ?
C5 N1 C2 118.6(4) . . ?
C5 N1 C4 123.7(4) . . ?
C16 N2 C18 117.2(4) . . ?
C17 N2 C16 125.5(3) . . ?
C17 N2 C18 116.6(4) . . ?
C21 N3 Cd01 120.4(3) . . ?
C25 N3 Cd01 121.1(3) . . ?
C25 N3 C21 117.4(4) . . ?
C26 N4 Cd01 114.5(3) . 5_545 ?
C30 N4 Cd01 122.1(3) . 5_545 ?
C30 N4 C26 117.6(4) . . ?
O1 C1 Cd01 62.7(2) . . ?
O1 C1 O2 123.3(4) . . ?
O1 C1 C2 120.2(4) . . ?
O2 C1 Cd01 60.5(2) . . ?
O2 C1 C2 116.4(4) . . ?
C2 C1 Cd01 176.7(3) . . ?
N1 C2 C1 110.5(4) . . ?
N1 C2 H2 106.5 . . ?
N1 C2 C3 113.3(5) . . ?
C1 C2 H2 106.5 . . ?
C1 C2 C3 113.0(4) . . ?
C3 C2 H2 106.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O3 C4 N1 121.2(4) . . ?
O3 C4 C12 121.9(4) . . ?
N1 C4 C12 116.9(4) . . ?
O4 C5 N1 120.2(4) . . ?
O4 C5 C6 123.3(4) . . ?
N1 C5 C6 116.5(4) . . ?
C7 C6 C5 120.1(4) . . ?
C7 C6 C11 120.4(4) . . ?
C11 C6 C5 119.6(4) . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.6(4) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.1(4) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C10 120.4(4) . . ?
C8 C9 C17 120.4(4) . . ?
C10 C9 C17 119.1(4) . . ?
C9 C10 C11 119.1(4) . . ?
C9 C10 C15 121.4(4) . . ?
C15 C10 C11 119.4(4) . . ?
C10 C11 C6 119.3(4) . . ?
C12 C11 C6 121.4(4) . . ?
C12 C11 C10 119.2(4) . . ?
C11 C12 C4 119.8(4) . . ?
C13 C12 C4 119.8(4) . . ?
C13 C12 C11 120.4(4) . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.3(4) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.5(4) . . ?
C15 C14 H14 119.8 . . ?
C10 C15 C16 120.5(4) . . ?
C14 C15 C10 120.2(4) . . ?
C14 C15 C16 119.3(4) . . ?
O5 C16 N2 121.6(4) . . ?
O5 C16 C15 122.4(4) . . ?
N2 C16 C15 115.9(4) . . ?
O6 C17 N2 120.6(4) . . ?
O6 C17 C9 122.0(4) . . ?
N2 C17 C9 117.4(4) . . ?
N2 C18 H18 105.9 . . ?
N2 C18 C19 113.0(4) . . ?
N2 C18 C20 108.3(4) . . ?
C19 C18 H18 105.9 . . ?
C19 C18 C20 117.1(4) . . ?
C20 C18 H18 105.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O7 C20 Cd01 60.6(2) . 2_675 ?
O7 C20 O8 123.8(4) . . ?
O7 C20 C18 119.2(4) . . ?
O8 C20 Cd01 64.0(2) . 2_675 ?
O8 C20 C18 116.3(4) . . ?
C18 C20 Cd01 161.7(3) . 2_675 ?
N3 C21 H21 118.7 . . ?
N3 C21 C22 122.7(4) . . ?
C22 C21 H21 118.7 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(4) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C24 116.3(4) . . ?
C22 C23 C28 121.7(4) . . ?
C24 C23 C28 122.0(4) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(4) . . ?
C25 C24 H24 119.9 . . ?
N3 C25 C24 123.3(4) . . ?
N3 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?
N4 C26 H26 118.2 . . ?
N4 C26 C27 123.6(4) . . ?
C27 C26 H26 118.2 . . ?
C26 C27 H27 120.7 . . ?
C26 C27 C28 118.5(4) . . ?
C28 C27 H27 120.7 . . ?
C27 C28 C23 119.3(4) . . ?
C29 C28 C23 122.9(4) . . ?
C29 C28 C27 117.9(4) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 C28 119.3(4) . . ?
C30 C29 H29 120.4 . . ?
N4 C30 C29 123.1(4) . . ?
N4 C30 H30 118.4 . . ?
C29 C30 H30 118.4 . . ?

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
Cd01 O1 C1 O2 1.7(4) . . . . ?
Cd01 O1 C1 C2 178.5(4) . . . . ?
Cd01 O2 C1 O1 -1.8(4) . . . . ?
Cd01 O2 C1 C2 -178.6(4) . . . . ?
Cd01 O7 C20 O8 -11.2(4) 2_675 . . . ?
Cd01 O7 C20 C18 159.0(3) 2_675 . . . ?
Cd01 O8 C20 O7 10.9(4) 2_675 . . . ?
Cd01 O8 C20 C18 -159.6(3) 2_675 . . . ?
Cd01 N3 C21 C22 166.2(5) . . . . ?
Cd01 N3 C25 C24 -166.4(4) . . . . ?
Cd01 N4 C26 C27 152.7(3) 5_545 . . . ?
Cd01 N4 C30 C29 -150.3(3) 5_545 . . . ?
O1 C1 C2 N1 9.9(6) . . . . ?
O1 C1 C2 C3 138.0(5) . . . . ?
O2 C1 C2 N1 -173.2(4) . . . . ?
O2 C1 C2 C3 -45.0(6) . . . . ?
O3 C4 C12 C11 -178.8(4) . . . . ?
O3 C4 C12 C13 -0.3(7) . . . . ?
O4 C5 C6 C7 10.3(7) . . . . ?
O4 C5 C6 C11 -169.8(4) . . . . ?
N1 C4 C12 C11 -1.5(6) . . . . ?
N1 C4 C12 C13 177.0(4) . . . . ?
N1 C5 C6 C7 -168.3(4) . . . . ?
N1 C5 C6 C11 11.6(6) . . . . ?
N2 C18 C20 Cd01 107.5(9) . . . 2_675 ?
N2 C18 C20 O7 23.2(5) . . . . ?
N2 C18 C20 O8 -165.9(4) . . . . ?
N3 C21 C22 C23 -0.2(10) . . . . ?
N4 C26 C27 C28 0.0(6) . . . . ?
C2 N1 C4 O3 -5.3(6) . . . . ?
C2 N1 C4 C12 177.4(4) . . . . ?
C2 N1 C5 O4 -0.6(6) . . . . ?
C2 N1 C5 C6 178.1(4) . . . . ?
C4 N1 C2 C1 -92.4(5) . . . . ?
C4 N1 C2 C3 139.7(5) . . . . ?
C4 N1 C5 O4 163.4(4) . . . . ?
C4 N1 C5 C6 -18.0(6) . . . . ?
C4 C12 C13 C14 -178.2(4) . . . . ?
C5 N1 C2 C1 72.8(5) . . . . ?
C5 N1 C2 C3 -55.1(6) . . . . ?
C5 N1 C4 O3 -169.6(4) . . . . ?
C5 N1 C4 C12 13.0(6) . . . . ?
C5 C6 C7 C8 -178.9(4) . . . . ?
C5 C6 C11 C10 177.7(3) . . . . ?
C5 C6 C11 C12 -1.2(6) . . . . ?
C6 C7 C8 C9 -0.7(7) . . . . ?
C6 C11 C12 C4 -3.9(6) . . . . ?
C6 C11 C12 C13 177.6(4) . . . . ?
C7 C6 C11 C10 -2.4(6) . . . . ?
C7 C6 C11 C12 178.7(4) . . . . ?
C7 C8 C9 C10 1.6(6) . . . . ?
C7 C8 C9 C17 -178.2(4) . . . . ?
C8 C9 C10 C11 -2.8(6) . . . . ?
C8 C9 C10 C15 178.2(4) . . . . ?
C8 C9 C17 O6 3.1(6) . . . . ?
C8 C9 C17 N2 -177.0(4) . . . . ?
C9 C10 C11 C6 3.2(5) . . . . ?
C9 C10 C11 C12 -177.9(4) . . . . ?
C9 C10 C15 C14 179.0(4) . . . . ?
C9 C10 C15 C16 0.6(6) . . . . ?
C10 C9 C17 O6 -176.7(4) . . . . ?
C10 C9 C17 N2 3.2(6) . . . . ?
C10 C11 C12 C4 177.2(4) . . . . ?
C10 C11 C12 C13 -1.3(6) . . . . ?
C10 C15 C16 O5 178.5(4) . . . . ?
C10 C15 C16 N2 -0.5(6) . . . . ?
C11 C6 C7 C8 1.1(6) . . . . ?
C11 C10 C15 C14 0.1(6) . . . . ?
C11 C10 C15 C16 -178.3(4) . . . . ?
C11 C12 C13 C14 0.3(6) . . . . ?
C12 C13 C14 C15 0.9(7) . . . . ?
C13 C14 C15 C10 -1.1(6) . . . . ?
C13 C14 C15 C16 177.4(4) . . . . ?
C14 C15 C16 O5 0.1(7) . . . . ?
C14 C15 C16 N2 -178.9(4) . . . . ?
C15 C10 C11 C6 -177.8(4) . . . . ?
C15 C10 C11 C12 1.1(6) . . . . ?
C16 N2 C17 O6 176.6(4) . . . . ?
C16 N2 C17 C9 -3.3(6) . . . . ?
C16 N2 C18 C19 117.4(5) . . . . ?
C16 N2 C18 C20 -111.2(4) . . . . ?
C17 N2 C16 O5 -177.0(4) . . . . ?
C17 N2 C16 C15 2.0(6) . . . . ?
C17 N2 C18 C19 -71.3(6) . . . . ?
C17 N2 C18 C20 60.1(5) . . . . ?
C17 C9 C10 C11 177.0(3) . . . . ?
C17 C9 C10 C15 -2.0(6) . . . . ?
C18 N2 C16 O5 -6.6(7) . . . . ?
C18 N2 C16 C15 172.4(4) . . . . ?
C18 N2 C17 O6 6.2(6) . . . . ?
C18 N2 C17 C9 -173.8(4) . . . . ?
C19 C18 C20 Cd01 -123.4(9) . . . 2_675 ?
C19 C18 C20 O7 152.3(4) . . . . ?
C19 C18 C20 O8 -36.8(6) . . . . ?
C21 N3 C25 C24 1.5(7) . . . . ?
C21 C22 C23 C24 2.4(9) . . . . ?
C21 C22 C23 C28 -177.3(5) . . . . ?
C22 C23 C24 C25 -2.7(7) . . . . ?
C22 C23 C28 C27 21.3(7) . . . . ?
C22 C23 C28 C29 -158.3(5) . . . . ?
C23 C24 C25 N3 0.8(7) . . . . ?
C23 C28 C29 C30 179.0(4) . . . . ?
C24 C23 C28 C27 -158.4(4) . . . . ?
C24 C23 C28 C29 22.0(7) . . . . ?
C25 N3 C21 C22 -1.8(9) . . . . ?
C26 N4 C30 C29 1.5(6) . . . . ?
C26 C27 C28 C23 -178.8(4) . . . . ?
C26 C27 C28 C29 0.8(6) . . . . ?
C27 C28 C29 C30 -0.5(6) . . . . ?
C28 C23 C24 C25 177.0(4) . . . . ?
C28 C29 C30 N4 -0.7(7) . . . . ?
C30 N4 C26 C27 -1.2(6) . . . . ?

_platon_squeeze_details          
;
TITL P43212_a.res in P4(3)2(1)2
CELL   21.8380   21.8380   14.7210     90.00     90.00     90.00
SPGR P43212
# Solvent Accessible Volume =    1896.6
# Electrons Found in S.A.V. =     580.3
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.922 0.078 0.749 !       8.75 eA-3
C102 0.107 0.034 0.700 !       7.66 eA-3
C103 0.979 0.018 0.870 !       4.92 eA-3
C104 0.322 0.313 0.026 !       3.86 eA-3
Q105 0.596 0.656 0.647 !       3.26 eA-3
C106 0.622 0.658 0.569 !       2.83 eA-3
C107 0.857 0.859 0.496 !       2.63 eA-3
C108 0.042 0.945 0.658 !       2.62 eA-3
C109 0.236 0.808 0.843 !       2.43 eA-3
C110 0.404 0.574 0.839 !       2.42 eA-3
Q111 0.491 0.443 0.356 !       2.29 eA-3
C112 0.970 0.890 0.616 !       1.74 eA-3
C113 0.175 0.180-0.010 !       1.71 eA-3
C114 0.103 0.095 0.991 !       1.58 eA-3
C115 0.399 0.496 0.857 !       1.10 eA-3
C116 0.912 0.036 0.688 !       1.09 eA-3
C117 0.634 0.294 0.268 !       1.01 eA-3
C118 0.992 0.019 0.415 !       0.94 eA-3
C119 0.482 0.526 0.636 !       0.83 eA-3
Q120 0.547 0.677 0.208 !       0.77 eA-3
C121 0.898 0.874 0.651 !       0.66 eA-3
C122 0.679 0.277 0.284 !       0.63 eA-3
C123 0.051 0.095 0.185 !       0.59 eA-3
C124 0.660 0.382 0.107 !       0.58 eA-3
Q125 0.551 0.673 0.262 !       0.55 eA-3
C126 0.905 0.094 0.252 !       0.55 eA-3
C127 0.092 0.220 0.029 !       0.55 eA-3
Q128 0.257 0.365 0.059 !       0.51 eA-3
;
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 1537527'
_audit_update_record             
;
2017-03-13 deposited with the CCDC.
2017-03-28 downloaded from the CCDC.
;
_audit_creation_date             2017-03-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H36 Mn N6 O16'
_chemical_formula_sum            'C52 H36 Mn N6 O16'
_chemical_formula_weight         1055.81
_chemical_absolute_configuration syn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.3480 0.7330 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0070 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0120 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.1660(18)
_cell_length_b                   21.819(4)
_cell_length_c                   11.505(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.39(3)
_cell_angle_gamma                90
_cell_volume                     2286.6(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    38240
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.911
_cell_measurement_theta_min      1.781
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.374
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1086
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            38240
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.914
_diffrn_reflns_theta_min         1.781
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_source                   'MX1 beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                9477
_reflns_number_total             10778
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 
;
 Flack x determined using 4024 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.022(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         10778
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0481
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0635P)²+1.2068P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1219
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2A), C18(H18), C22(H22), C38(H38)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C13(H13), C14(H14), C27(H27), C28(H28), C33(H33), C34(H34),
 C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49),
  C51(H51), C52(H52)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C19(H19A,H19B,H19C), C23(H23A,H23B,H23C), C39(H39A,H39B,H39C)
2.d Idealised tetrahedral OH refined as rotating group:
 O2(H2), O10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.35806(6) 0.50128(3) 0.47413(4) 0.02143(13) Uani 1 1 d . . . . .
O1 O 0.4897(4) 0.43149(15) 0.4023(3) 0.0350(7) Uani 1 1 d . . . . .
O2 O 0.6007(4) 0.45499(15) 0.2461(3) 0.0383(7) Uani 1 1 d . . . . .
H2 H 0.620141 0.487579 0.283543 0.057 Uiso 1 1 calc GR . . . .
O3 O 0.7670(5) 0.3383(2) 0.2803(4) 0.0528(11) Uani 1 1 d . . . . .
O4 O 0.3684(5) 0.3713(4) 0.0164(4) 0.090(2) Uani 1 1 d . . . . .
O5 O 1.2038(4) 0.29755(18) -0.1792(3) 0.0448(8) Uani 1 1 d . . . . .
O6 O 0.8213(5) 0.3637(2) -0.4335(3) 0.0540(10) Uani 1 1 d . . . . .
O7 O 1.0975(4) 0.44008(16) -0.3247(3) 0.0417(9) Uani 1 1 d . . . . .
O8 O 1.2202(4) 0.42519(16) -0.4804(3) 0.0359(8) Uani 1 1 d . . . . .
O9 O 0.2289(4) 0.57130(15) 0.5455(3) 0.0316(7) Uani 1 1 d . . . . .
O10 O 0.0820(4) 0.55018(15) 0.6825(3) 0.0347(7) Uani 1 1 d . . . . .
H10 H 0.102300 0.513784 0.666745 0.052 Uiso 1 1 calc GR . . . .
O11 O 0.2685(3) 0.64661(17) 0.8377(2) 0.0350(7) Uani 1 1 d . . . . .
O12 O -0.1861(3) 0.66718(18) 0.6390(2) 0.0350(7) Uani 1 1 d . . . . .
O13 O -0.4931(3) 0.64752(19) 1.1698(3) 0.0396(8) Uani 1 1 d . . . . .
O14 O -0.0412(3) 0.67172(17) 1.3689(2) 0.0349(7) Uani 1 1 d . . . . .
O15 O -0.3140(4) 0.55029(16) 1.3302(3) 0.0418(8) Uani 1 1 d . . . . .
O16 O -0.5098(3) 0.57713(15) 1.4201(3) 0.0285(6) Uani 1 1 d . . . . .
N1 N 0.5639(5) 0.3452(2) 0.1493(4) 0.0467(12) Uani 1 1 d . . . . .
N2 N 1.0120(5) 0.32668(18) -0.3090(4) 0.0360(9) Uani 1 1 d . . . . .
N3 N 0.0444(4) 0.66428(17) 0.7381(3) 0.0233(6) Uani 1 1 d . . . . .
N4 N -0.2690(4) 0.66413(18) 1.2699(3) 0.0261(7) Uani 1 1 d . . . . .
N5 N 0.5045(3) 0.4991(2) 0.6451(3) 0.0296(6) Uani 1 1 d . . . . .
N6 N 1.2121(3) 0.50691(19) 1.3029(3) 0.0284(7) Uani 1 1 d . . . . .
C1 C 0.5281(5) 0.4193(2) 0.3060(4) 0.0334(9) Uani 1 1 d . . . . .
C2 C 0.4760(6) 0.3602(3) 0.2465(5) 0.0469(13) Uani 1 1 d . . . . .
H2A H 0.373837 0.368162 0.209375 0.056 Uiso 1 1 calc R . . . .
C3 C 0.4645(9) 0.3070(3) 0.3314(7) 0.075(3) Uani 1 1 d . . . . .
H3A H 0.419918 0.271581 0.288757 0.113 Uiso 1 1 calc GR . . . .
H3B H 0.403370 0.319314 0.392086 0.113 Uiso 1 1 calc GR . . . .
H3C H 0.562757 0.296041 0.367808 0.113 Uiso 1 1 calc GR . . . .
C4 C 0.4953(6) 0.3544(3) 0.0350(6) 0.0569(16) Uani 1 1 d . . . . .
C5 C 0.7136(6) 0.3376(2) 0.1785(5) 0.0408(11) Uani 1 1 d . . . . .
C6 C 0.8057(6) 0.3298(2) 0.0806(5) 0.0388(11) Uani 1 1 d . . . . .
C7 C 0.9534(6) 0.3209(2) 0.1049(5) 0.0443(12) Uani 1 1 d . . . . .
H7 H 0.996243 0.318474 0.183850 0.053 Uiso 1 1 calc R . . . .
C8 C 1.0431(6) 0.3151(2) 0.0126(5) 0.0429(11) Uani 1 1 d . . . . .
H8 H 1.145601 0.308314 0.029449 0.051 Uiso 1 1 calc R . . . .
C9 C 0.9810(6) 0.3195(2) -0.1009(5) 0.0375(10) Uani 1 1 d . . . . .
C10 C 0.8302(6) 0.3292(2) -0.1280(5) 0.0372(11) Uani 1 1 d . . . . .
C11 C 0.7397(6) 0.3338(2) -0.0350(5) 0.0390(11) Uani 1 1 d . . . . .
C12 C 0.5895(6) 0.3444(3) -0.0625(6) 0.0488(14) Uani 1 1 d . . . . .
C13 C 0.5286(6) 0.3491(3) -0.1762(5) 0.0548(15) Uani 1 1 d . . . . .
H13 H 0.425498 0.354020 -0.193378 0.066 Uiso 1 1 calc R . . . .
C14 C 0.6178(6) 0.3467(3) -0.2678(5) 0.0497(13) Uani 1 1 d . . . . .
H14 H 0.575320 0.351135 -0.346476 0.060 Uiso 1 1 calc R . . . .
C15 C 0.7668(6) 0.3378(2) -0.2435(5) 0.0430(12) Uani 1 1 d . . . . .
C16 C 0.8657(6) 0.3439(2) -0.3377(5) 0.0395(11) Uani 1 1 d . . . . .
C17 C 1.0752(5) 0.3134(2) -0.1975(4) 0.0371(10) Uani 1 1 d . . . . .
C18 C 1.1166(6) 0.3383(2) -0.3979(4) 0.0359(10) Uani 1 1 d . . . . .
H18 H 1.211915 0.319431 -0.365210 0.043 Uiso 1 1 calc R . . . .
C19 C 1.0771(7) 0.3084(3) -0.5159(5) 0.0460(13) Uani 1 1 d . . . . .
H19A H 1.054584 0.265041 -0.504936 0.069 Uiso 1 1 calc GR . . . .
H19B H 1.160048 0.311953 -0.562375 0.069 Uiso 1 1 calc GR . . . .
H19C H 0.991138 0.328954 -0.556753 0.069 Uiso 1 1 calc GR . . . .
C20 C 1.1461(5) 0.4076(2) -0.4047(4) 0.0338(10) Uani 1 1 d . . . . .
C21 C 0.1451(4) 0.5865(2) 0.6168(3) 0.0243(8) Uani 1 1 d . . . . .
C22 C 0.1056(4) 0.6531(2) 0.6259(3) 0.0252(8) Uani 1 1 d . . . . .
H22 H 0.022911 0.660383 0.563064 0.030 Uiso 1 1 calc R . . . .
C23 C 0.2275(5) 0.6968(2) 0.6000(4) 0.0324(9) Uani 1 1 d . . . . .
H23A H 0.199931 0.738855 0.617757 0.049 Uiso 1 1 calc GR . . . .
H23B H 0.242551 0.693755 0.517160 0.049 Uiso 1 1 calc GR . . . .
H23C H 0.318605 0.685821 0.648388 0.049 Uiso 1 1 calc GR . . . .
C24 C 0.1382(4) 0.6579(2) 0.8406(3) 0.0244(7) Uani 1 1 d . . . . .
C25 C -0.1092(4) 0.6657(2) 0.7316(3) 0.0257(8) Uani 1 1 d . . . . .
C26 C -0.1740(4) 0.6645(2) 0.8445(3) 0.0242(8) Uani 1 1 d . . . . .
C27 C -0.3235(4) 0.6629(2) 0.8442(3) 0.0287(8) Uani 1 1 d . . . . .
H27 H -0.385003 0.662958 0.772045 0.034 Uiso 1 1 calc R . . . .
C28 C -0.3864(5) 0.6610(2) 0.9502(4) 0.0294(9) Uani 1 1 d . . . . .
H28 H -0.489961 0.658569 0.949682 0.035 Uiso 1 1 calc R . . . .
C29 C -0.2976(4) 0.6627(2) 1.0547(3) 0.0265(8) Uani 1 1 d . . . . .
C30 C -0.1430(4) 0.66516(19) 1.0577(3) 0.0233(7) Uani 1 1 d . . . . .
C31 C -0.0806(4) 0.66516(19) 0.9506(3) 0.0225(7) Uani 1 1 d . . . . .
C32 C 0.0741(4) 0.66396(19) 0.9532(3) 0.0233(7) Uani 1 1 d . . . . .
C33 C 0.1621(4) 0.6651(2) 1.0575(3) 0.0264(8) Uani 1 1 d . . . . .
H33 H 0.265784 0.664209 1.058034 0.032 Uiso 1 1 calc R . . . .
C34 C 0.0995(4) 0.6675(2) 1.1642(3) 0.0259(8) Uani 1 1 d . . . . .
H34 H 0.161280 0.669784 1.236107 0.031 Uiso 1 1 calc R . . . .
C35 C -0.0501(4) 0.6665(2) 1.1644(3) 0.0243(7) Uani 1 1 d . . . . .
C36 C -0.1161(4) 0.6679(2) 1.2764(3) 0.0249(8) Uani 1 1 d . . . . .
C37 C -0.3625(4) 0.6579(2) 1.1665(3) 0.0288(9) Uani 1 1 d . . . . .
C38 C -0.3341(4) 0.6536(2) 1.3800(3) 0.0265(8) Uani 1 1 d . . . . .
H38 H -0.251370 0.654489 1.444485 0.032 Uiso 1 1 calc R . . . .
C39 C -0.4416(5) 0.7031(2) 1.4077(4) 0.0322(9) Uani 1 1 d . . . . .
H39A H -0.392534 0.743085 1.410429 0.048 Uiso 1 1 calc GR . . . .
H39B H -0.476172 0.694583 1.483651 0.048 Uiso 1 1 calc GR . . . .
H39C H -0.525388 0.703618 1.346861 0.048 Uiso 1 1 calc GR . . . .
C40 C -0.3961(4) 0.5888(2) 1.3764(3) 0.0274(8) Uani 1 1 d . . . . .
C41 C 0.4534(4) 0.5045(3) 0.7493(3) 0.0350(9) Uani 1 1 d . . . . .
H41 H 0.350498 0.508457 0.751092 0.042 Uiso 1 1 calc R . . . .
C42 C 0.5428(4) 0.5046(3) 0.8544(3) 0.0355(9) Uani 1 1 d . . . . .
H42 H 0.501312 0.508255 0.926103 0.043 Uiso 1 1 calc R . . . .
C43 C 0.6942(4) 0.4992(3) 0.8541(3) 0.0301(8) Uani 1 1 d . . . . .
C44 C 0.7476(5) 0.4941(2) 0.7454(4) 0.0337(9) Uani 1 1 d . . . . .
H44 H 0.850069 0.490564 0.740840 0.040 Uiso 1 1 calc R . . . .
C45 C 0.6506(4) 0.4944(2) 0.6446(3) 0.0321(9) Uani 1 1 d . . . . .
H45 H 0.688967 0.491046 0.571514 0.038 Uiso 1 1 calc R . . . .
C46 C 0.7887(4) 0.4984(3) 0.9662(3) 0.0305(8) Uani 1 1 d . . . . .
H46 H 0.741530 0.497632 1.035609 0.037 Uiso 1 1 calc R . . . .
C47 C 0.9343(4) 0.4987(3) 0.9782(3) 0.0311(8) Uani 1 1 d . . . . .
H47 H 0.982086 0.497760 0.909090 0.037 Uiso 1 1 calc R . . . .
C48 C 1.0676(4) 0.4949(3) 1.3000(3) 0.0394(11) Uani 1 1 d . . . . .
H48 H 1.028848 0.488277 1.372175 0.047 Uiso 1 1 calc R . . . .
C49 C 0.9725(5) 0.4917(3) 1.1981(4) 0.0395(12) Uani 1 1 d . . . . .
H49 H 0.871124 0.483600 1.201140 0.047 Uiso 1 1 calc R . . . .
C50 C 1.0271(4) 0.5004(3) 1.0909(3) 0.0299(7) Uani 1 1 d . . . . .
C51 C 1.1766(4) 0.5124(2) 1.0932(4) 0.0330(10) Uani 1 1 d . . . . .
H51 H 1.218686 0.518248 1.022194 0.040 Uiso 1 1 calc R . . . .
C52 C 1.2636(5) 0.5159(2) 1.1996(3) 0.0296(9) Uani 1 1 d . . . . .
H52 H 1.364888 0.525051 1.199249 0.036 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.163(3) . ?
Mn1 O8 2.185(3) 1_456 ?
Mn1 O9 2.151(3) . ?
Mn1 O16 2.182(3) 1_654 ?
Mn1 N5 2.255(3) . ?
Mn1 N6 2.259(3) 1_454 ?
O1 C1 1.229(5) . ?
O2 H2 0.8400 . ?
O2 C1 1.275(6) . ?
O3 C5 1.218(7) . ?
O4 C4 1.217(8) . ?
O5 C17 1.224(6) . ?
O6 C16 1.212(7) . ?
O7 C20 1.280(6) . ?
O8 C20 1.224(6) . ?
O9 C21 1.231(5) . ?
O10 H10 0.8400 . ?
O10 C21 1.277(5) . ?
O11 C24 1.223(5) . ?
O12 C25 1.211(5) . ?
O13 C37 1.223(5) . ?
O14 C36 1.203(5) . ?
O15 C40 1.283(5) . ?
O16 C40 1.232(5) . ?
N1 C2 1.486(6) . ?
N1 C4 1.407(8) . ?
N1 C5 1.386(7) . ?
N2 C16 1.397(7) . ?
N2 C17 1.377(7) . ?
N2 C18 1.499(6) . ?
N3 C22 1.484(5) . ?
N3 C24 1.387(5) . ?
N3 C25 1.402(5) . ?
N4 C36 1.397(5) . ?
N4 C37 1.394(5) . ?
N4 C38 1.478(5) . ?
N5 C41 1.340(5) . ?
N5 C45 1.344(5) . ?
N6 C48 1.346(5) . ?
N6 C52 1.341(5) . ?
C1 C2 1.513(7) . ?
C2 H2A 1.0000 . ?
C2 C3 1.528(8) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C12 1.506(7) . ?
C5 C6 1.491(6) . ?
C6 C7 1.366(8) . ?
C6 C11 1.401(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.419(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.368(8) . ?
C9 C10 1.399(7) . ?
C9 C17 1.488(6) . ?
C10 C11 1.429(6) . ?
C10 C15 1.403(8) . ?
C11 C12 1.397(8) . ?
C12 C13 1.368(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.404(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(8) . ?
C15 C16 1.494(7) . ?
C18 H18 1.0000 . ?
C18 C19 1.513(7) . ?
C18 C20 1.540(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C22 1.504(6) . ?
C22 H22 1.0000 . ?
C22 C23 1.523(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C32 1.486(5) . ?
C25 C26 1.487(5) . ?
C26 C27 1.371(6) . ?
C26 C31 1.411(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.407(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.375(6) . ?
C29 C30 1.414(5) . ?
C29 C37 1.479(5) . ?
C30 C31 1.415(5) . ?
C30 C35 1.415(5) . ?
C31 C32 1.415(5) . ?
C32 C33 1.369(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.413(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.372(5) . ?
C35 C36 1.482(5) . ?
C38 H38 1.0000 . ?
C38 C39 1.519(6) . ?
C38 C40 1.524(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 H41 0.9500 . ?
C41 C42 1.383(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.393(5) . ?
C43 C44 1.397(5) . ?
C43 C46 1.471(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.380(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.327(5) . ?
C47 H47 0.9500 . ?
C47 C50 1.469(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.383(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.395(6) . ?
C50 C51 1.392(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.387(6) . ?
C52 H52 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O8 85.32(14) . 1_456 ?
O1 Mn1 O16 94.26(11) . 1_654 ?
O1 Mn1 N5 90.85(14) . . ?
O1 Mn1 N6 90.38(14) . 1_454 ?
O8 Mn1 N5 94.52(14) 1_456 . ?
O8 Mn1 N6 87.03(14) 1_456 1_454 ?
O9 Mn1 O1 179.44(15) . . ?
O9 Mn1 O8 95.21(12) . 1_456 ?
O9 Mn1 O16 85.22(13) . 1_654 ?
O9 Mn1 N5 88.95(14) . . ?
O9 Mn1 N6 89.81(13) . 1_454 ?
O16 Mn1 O8 177.22(13) 1_654 1_456 ?
O16 Mn1 N5 88.24(14) 1_654 . ?
O16 Mn1 N6 90.22(13) 1_654 1_454 ?
N5 Mn1 N6 178.10(18) . 1_454 ?
C1 O1 Mn1 136.4(3) . . ?
C1 O2 H2 109.5 . . ?
C20 O8 Mn1 142.2(3) . 1_654 ?
C21 O9 Mn1 149.0(3) . . ?
C21 O10 H10 109.5 . . ?
C40 O16 Mn1 142.6(3) . 1_456 ?
C4 N1 C2 116.6(5) . . ?
C5 N1 C2 116.7(5) . . ?
C5 N1 C4 124.9(4) . . ?
C16 N2 C18 117.6(4) . . ?
C17 N2 C16 124.8(4) . . ?
C17 N2 C18 115.8(4) . . ?
C24 N3 C22 117.7(3) . . ?
C24 N3 C25 124.8(3) . . ?
C25 N3 C22 115.6(3) . . ?
C36 N4 C38 117.5(3) . . ?
C37 N4 C36 124.7(3) . . ?
C37 N4 C38 116.6(3) . . ?
C41 N5 Mn1 123.0(2) . . ?
C41 N5 C45 117.2(3) . . ?
C45 N5 Mn1 119.7(2) . . ?
C48 N6 Mn1 119.7(3) . 1_656 ?
C52 N6 Mn1 123.2(3) . 1_656 ?
C52 N6 C48 116.7(3) . . ?
O1 C1 O2 125.1(5) . . ?
O1 C1 C2 119.0(4) . . ?
O2 C1 C2 115.7(4) . . ?
N1 C2 C1 110.9(4) . . ?
N1 C2 H2A 106.1 . . ?
N1 C2 C3 113.4(5) . . ?
C1 C2 H2A 106.1 . . ?
C1 C2 C3 113.5(5) . . ?
C3 C2 H2A 106.1 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O4 C4 N1 121.8(5) . . ?
O4 C4 C12 121.9(6) . . ?
N1 C4 C12 116.2(5) . . ?
O3 C5 N1 120.9(5) . . ?
O3 C5 C6 121.8(5) . . ?
N1 C5 C6 117.3(5) . . ?
C7 C6 C5 119.6(5) . . ?
C7 C6 C11 121.1(4) . . ?
C11 C6 C5 119.3(5) . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.2(5) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.6(5) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 C10 121.2(4) . . ?
C8 C9 C17 119.5(5) . . ?
C10 C9 C17 119.3(5) . . ?
C9 C10 C11 119.1(5) . . ?
C9 C10 C15 121.8(4) . . ?
C15 C10 C11 119.1(5) . . ?
C6 C11 C10 118.8(5) . . ?
C12 C11 C6 122.4(4) . . ?
C12 C11 C10 118.8(5) . . ?
C11 C12 C4 119.2(5) . . ?
C13 C12 C4 119.7(5) . . ?
C13 C12 C11 121.1(5) . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.3(5) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(6) . . ?
C15 C14 H14 120.0 . . ?
C10 C15 C16 118.6(5) . . ?
C14 C15 C10 120.5(5) . . ?
C14 C15 C16 120.6(5) . . ?
O6 C16 N2 121.9(5) . . ?
O6 C16 C15 121.5(5) . . ?
N2 C16 C15 116.6(5) . . ?
O5 C17 N2 121.1(4) . . ?
O5 C17 C9 121.6(5) . . ?
N2 C17 C9 117.2(4) . . ?
N2 C18 H18 105.8 . . ?
N2 C18 C19 115.6(4) . . ?
N2 C18 C20 109.2(4) . . ?
C19 C18 H18 105.8 . . ?
C19 C18 C20 113.7(4) . . ?
C20 C18 H18 105.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O7 C20 C18 115.5(4) . . ?
O8 C20 O7 127.1(5) . . ?
O8 C20 C18 117.3(4) . . ?
O9 C21 O10 125.8(4) . . ?
O9 C21 C22 118.6(4) . . ?
O10 C21 C22 115.5(3) . . ?
N3 C22 C21 109.7(3) . . ?
N3 C22 H22 105.8 . . ?
N3 C22 C23 115.1(3) . . ?
C21 C22 H22 105.8 . . ?
C21 C22 C23 113.8(3) . . ?
C23 C22 H22 105.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O11 C24 N3 120.7(3) . . ?
O11 C24 C32 121.6(4) . . ?
N3 C24 C32 117.7(3) . . ?
O12 C25 N3 122.0(3) . . ?
O12 C25 C26 121.3(4) . . ?
N3 C25 C26 116.7(3) . . ?
C27 C26 C25 119.6(4) . . ?
C27 C26 C31 120.8(3) . . ?
C31 C26 C25 119.5(4) . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.3(4) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.8(4) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 C30 121.1(3) . . ?
C28 C29 C37 120.1(4) . . ?
C30 C29 C37 118.7(3) . . ?
C29 C30 C31 118.7(3) . . ?
C29 C30 C35 121.7(3) . . ?
C31 C30 C35 119.5(3) . . ?
C26 C31 C30 119.2(3) . . ?
C26 C31 C32 121.8(3) . . ?
C30 C31 C32 118.9(3) . . ?
C31 C32 C24 118.4(3) . . ?
C33 C32 C24 120.9(3) . . ?
C33 C32 C31 120.6(3) . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.4(4) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.2(3) . . ?
C35 C34 H34 119.9 . . ?
C30 C35 C36 119.4(3) . . ?
C34 C35 C30 120.3(3) . . ?
C34 C35 C36 120.4(3) . . ?
O14 C36 N4 121.4(3) . . ?
O14 C36 C35 121.4(4) . . ?
N4 C36 C35 117.1(3) . . ?
O13 C37 N4 120.2(4) . . ?
O13 C37 C29 122.0(4) . . ?
N4 C37 C29 117.8(3) . . ?
N4 C38 H38 106.7 . . ?
N4 C38 C39 113.7(4) . . ?
N4 C38 C40 107.8(3) . . ?
C39 C38 H38 106.7 . . ?
C39 C38 C40 114.7(3) . . ?
C40 C38 H38 106.7 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O15 C40 C38 112.6(4) . . ?
O16 C40 O15 126.6(4) . . ?
O16 C40 C38 120.7(4) . . ?
N5 C41 H41 118.3 . . ?
N5 C41 C42 123.4(4) . . ?
C42 C41 H41 118.3 . . ?
C41 C42 H42 120.3 . . ?
C41 C42 C43 119.5(3) . . ?
C43 C42 H42 120.3 . . ?
C42 C43 C44 117.2(3) . . ?
C42 C43 C46 119.3(3) . . ?
C44 C43 C46 123.6(3) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.7(4) . . ?
C45 C44 H44 120.2 . . ?
N5 C45 C44 123.1(4) . . ?
N5 C45 H45 118.4 . . ?
C44 C45 H45 118.4 . . ?
C43 C46 H46 117.3 . . ?
C47 C46 C43 125.4(3) . . ?
C47 C46 H46 117.3 . . ?
C46 C47 H47 117.7 . . ?
C46 C47 C50 124.7(3) . . ?
C50 C47 H47 117.7 . . ?
N6 C48 H48 118.1 . . ?
N6 C48 C49 123.8(4) . . ?
C49 C48 H48 118.1 . . ?
C48 C49 H49 120.4 . . ?
C48 C49 C50 119.2(4) . . ?
C50 C49 H49 120.4 . . ?
C49 C50 C47 123.2(4) . . ?
C51 C50 C47 119.5(4) . . ?
C51 C50 C49 117.3(3) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 C50 119.7(4) . . ?
C52 C51 H51 120.2 . . ?
N6 C52 C51 123.3(4) . . ?
N6 C52 H52 118.3 . . ?
C51 C52 H52 118.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O1 C1 O2 58.7(7) . . . . ?
Mn1 O1 C1 C2 -115.6(5) . . . . ?
Mn1 O8 C20 O7 16.9(10) 1_654 . . . ?
Mn1 O8 C20 C18 -158.1(4) 1_654 . . . ?
Mn1 O9 C21 O10 -10.0(9) . . . . ?
Mn1 O9 C21 C22 173.0(4) . . . . ?
Mn1 O16 C40 O15 9.5(8) 1_456 . . . ?
Mn1 O16 C40 C38 -166.7(3) 1_456 . . . ?
Mn1 N5 C41 C42 -178.5(5) . . . . ?
Mn1 N5 C45 C44 178.5(4) . . . . ?
Mn1 N6 C48 C49 -173.8(5) 1_656 . . . ?
Mn1 N6 C52 C51 172.4(3) 1_656 . . . ?
O1 C1 C2 N1 -164.5(5) . . . . ?
O1 C1 C2 C3 -35.5(7) . . . . ?
O2 C1 C2 N1 20.7(7) . . . . ?
O2 C1 C2 C3 149.7(5) . . . . ?
O3 C5 C6 C7 2.5(7) . . . . ?
O3 C5 C6 C11 -175.4(5) . . . . ?
O4 C4 C12 C11 170.6(7) . . . . ?
O4 C4 C12 C13 -6.0(10) . . . . ?
O9 C21 C22 N3 -162.4(4) . . . . ?
O9 C21 C22 C23 -31.9(5) . . . . ?
O10 C21 C22 N3 20.3(5) . . . . ?
O10 C21 C22 C23 150.8(4) . . . . ?
O11 C24 C32 C31 -167.9(4) . . . . ?
O11 C24 C32 C33 8.7(7) . . . . ?
O12 C25 C26 C27 2.3(7) . . . . ?
O12 C25 C26 C31 -177.6(4) . . . . ?
N1 C4 C12 C11 -7.1(9) . . . . ?
N1 C4 C12 C13 176.3(6) . . . . ?
N1 C5 C6 C7 -178.6(5) . . . . ?
N1 C5 C6 C11 3.5(6) . . . . ?
N2 C18 C20 O7 10.2(6) . . . . ?
N2 C18 C20 O8 -174.2(4) . . . . ?
N3 C24 C32 C31 10.7(6) . . . . ?
N3 C24 C32 C33 -172.7(4) . . . . ?
N3 C25 C26 C27 -176.9(4) . . . . ?
N3 C25 C26 C31 3.2(6) . . . . ?
N4 C38 C40 O15 38.9(5) . . . . ?
N4 C38 C40 O16 -144.4(4) . . . . ?
N5 C41 C42 C43 0.4(10) . . . . ?
N6 C48 C49 C50 0.9(10) . . . . ?
C2 N1 C4 O4 -2.9(9) . . . . ?
C2 N1 C4 C12 174.8(5) . . . . ?
C2 N1 C5 O3 5.8(7) . . . . ?
C2 N1 C5 C6 -173.1(4) . . . . ?
C4 N1 C2 C1 -105.8(6) . . . . ?
C4 N1 C2 C3 125.1(6) . . . . ?
C4 N1 C5 O3 169.8(5) . . . . ?
C4 N1 C5 C6 -9.1(7) . . . . ?
C4 C12 C13 C14 173.0(6) . . . . ?
C5 N1 C2 C1 59.6(7) . . . . ?
C5 N1 C2 C3 -69.5(7) . . . . ?
C5 N1 C4 O4 -166.9(7) . . . . ?
C5 N1 C4 C12 10.8(8) . . . . ?
C5 C6 C7 C8 -178.2(4) . . . . ?
C5 C6 C11 C10 177.0(4) . . . . ?
C5 C6 C11 C12 -0.6(7) . . . . ?
C6 C7 C8 C9 0.9(7) . . . . ?
C6 C11 C12 C4 2.4(8) . . . . ?
C6 C11 C12 C13 179.0(5) . . . . ?
C7 C6 C11 C10 -0.8(7) . . . . ?
C7 C6 C11 C12 -178.4(5) . . . . ?
C7 C8 C9 C10 -0.3(7) . . . . ?
C7 C8 C9 C17 180.0(4) . . . . ?
C8 C9 C10 C11 -0.9(7) . . . . ?
C8 C9 C10 C15 175.7(5) . . . . ?
C8 C9 C17 O5 8.7(7) . . . . ?
C8 C9 C17 N2 -171.1(4) . . . . ?
C9 C10 C11 C6 1.4(6) . . . . ?
C9 C10 C11 C12 179.1(5) . . . . ?
C9 C10 C15 C14 179.3(5) . . . . ?
C9 C10 C15 C16 -7.2(7) . . . . ?
C10 C9 C17 O5 -171.0(4) . . . . ?
C10 C9 C17 N2 9.2(6) . . . . ?
C10 C11 C12 C4 -175.2(5) . . . . ?
C10 C11 C12 C13 1.4(8) . . . . ?
C10 C15 C16 O6 -164.5(5) . . . . ?
C10 C15 C16 N2 14.3(7) . . . . ?
C11 C6 C7 C8 -0.4(7) . . . . ?
C11 C10 C15 C14 -4.1(7) . . . . ?
C11 C10 C15 C16 169.3(4) . . . . ?
C11 C12 C13 C14 -3.5(10) . . . . ?
C12 C13 C14 C15 1.8(10) . . . . ?
C13 C14 C15 C10 2.0(8) . . . . ?
C13 C14 C15 C16 -171.3(5) . . . . ?
C14 C15 C16 O6 8.9(8) . . . . ?
C14 C15 C16 N2 -172.2(5) . . . . ?
C15 C10 C11 C6 -175.3(4) . . . . ?
C15 C10 C11 C12 2.4(7) . . . . ?
C16 N2 C17 O5 178.7(5) . . . . ?
C16 N2 C17 C9 -1.5(7) . . . . ?
C16 N2 C18 C19 -57.9(6) . . . . ?
C16 N2 C18 C20 71.9(5) . . . . ?
C17 N2 C16 O6 168.9(5) . . . . ?
C17 N2 C16 C15 -10.0(7) . . . . ?
C17 N2 C18 C19 136.7(5) . . . . ?
C17 N2 C18 C20 -93.5(5) . . . . ?
C17 C9 C10 C11 178.8(4) . . . . ?
C17 C9 C10 C15 -4.6(7) . . . . ?
C18 N2 C16 O6 4.9(7) . . . . ?
C18 N2 C16 C15 -174.0(4) . . . . ?
C18 N2 C17 O5 -17.1(6) . . . . ?
C18 N2 C17 C9 162.7(4) . . . . ?
C19 C18 C20 O7 141.0(5) . . . . ?
C19 C18 C20 O8 -43.4(7) . . . . ?
C22 N3 C24 O11 3.7(6) . . . . ?
C22 N3 C24 C32 -174.9(4) . . . . ?
C22 N3 C25 O12 -10.9(6) . . . . ?
C22 N3 C25 C26 168.3(4) . . . . ?
C24 N3 C22 C21 67.0(5) . . . . ?
C24 N3 C22 C23 -62.8(5) . . . . ?
C24 N3 C25 O12 -174.9(4) . . . . ?
C24 N3 C25 C26 4.3(6) . . . . ?
C24 C32 C33 C34 -176.6(4) . . . . ?
C25 N3 C22 C21 -98.2(4) . . . . ?
C25 N3 C22 C23 132.0(4) . . . . ?
C25 N3 C24 O11 167.4(4) . . . . ?
C25 N3 C24 C32 -11.2(6) . . . . ?
C25 C26 C27 C28 179.3(4) . . . . ?
C25 C26 C31 C30 178.8(4) . . . . ?
C25 C26 C31 C32 -3.1(6) . . . . ?
C26 C27 C28 C29 2.0(7) . . . . ?
C26 C31 C32 C24 -3.9(6) . . . . ?
C26 C31 C32 C33 179.5(4) . . . . ?
C27 C26 C31 C30 -1.1(6) . . . . ?
C27 C26 C31 C32 177.0(4) . . . . ?
C27 C28 C29 C30 -1.2(7) . . . . ?
C27 C28 C29 C37 -177.2(4) . . . . ?
C28 C29 C30 C31 -0.7(7) . . . . ?
C28 C29 C30 C35 -179.6(4) . . . . ?
C28 C29 C37 O13 5.9(7) . . . . ?
C28 C29 C37 N4 -175.6(4) . . . . ?
C29 C30 C31 C26 1.8(6) . . . . ?
C29 C30 C31 C32 -176.3(4) . . . . ?
C29 C30 C35 C34 178.5(4) . . . . ?
C29 C30 C35 C36 -2.5(6) . . . . ?
C30 C29 C37 O13 -170.2(5) . . . . ?
C30 C29 C37 N4 8.3(6) . . . . ?
C30 C31 C32 C24 174.2(4) . . . . ?
C30 C31 C32 C33 -2.4(6) . . . . ?
C30 C35 C36 O14 -176.8(4) . . . . ?
C30 C35 C36 N4 3.7(6) . . . . ?
C31 C26 C27 C28 -0.8(7) . . . . ?
C31 C30 C35 C34 -0.4(6) . . . . ?
C31 C30 C35 C36 178.7(4) . . . . ?
C31 C32 C33 C34 -0.1(6) . . . . ?
C32 C33 C34 C35 2.3(7) . . . . ?
C33 C34 C35 C30 -2.1(6) . . . . ?
C33 C34 C35 C36 178.9(4) . . . . ?
C34 C35 C36 O14 2.2(7) . . . . ?
C34 C35 C36 N4 -177.3(4) . . . . ?
C35 C30 C31 C26 -179.3(4) . . . . ?
C35 C30 C31 C32 2.6(6) . . . . ?
C36 N4 C37 O13 171.2(5) . . . . ?
C36 N4 C37 C29 -7.4(7) . . . . ?
C36 N4 C38 C39 122.0(4) . . . . ?
C36 N4 C38 C40 -109.6(4) . . . . ?
C37 N4 C36 O14 -178.1(4) . . . . ?
C37 N4 C36 C35 1.4(7) . . . . ?
C37 N4 C38 C39 -69.7(5) . . . . ?
C37 N4 C38 C40 58.6(5) . . . . ?
C37 C29 C30 C31 175.3(4) . . . . ?
C37 C29 C30 C35 -3.5(7) . . . . ?
C38 N4 C36 O14 -10.9(7) . . . . ?
C38 N4 C36 C35 168.6(4) . . . . ?
C38 N4 C37 O13 3.8(7) . . . . ?
C38 N4 C37 C29 -174.7(4) . . . . ?
C39 C38 C40 O15 166.7(4) . . . . ?
C39 C38 C40 O16 -16.6(5) . . . . ?
C41 N5 C45 C44 0.8(8) . . . . ?
C41 C42 C43 C44 0.2(9) . . . . ?
C41 C42 C43 C46 -179.1(6) . . . . ?
C42 C43 C44 C45 -0.3(8) . . . . ?
C42 C43 C46 C47 -174.0(6) . . . . ?
C43 C44 C45 N5 -0.3(8) . . . . ?
C43 C46 C47 C50 177.4(6) . . . . ?
C44 C43 C46 C47 6.7(9) . . . . ?
C45 N5 C41 C42 -0.9(9) . . . . ?
C46 C43 C44 C45 179.0(5) . . . . ?
C46 C47 C50 C49 11.0(9) . . . . ?
C46 C47 C50 C51 -167.7(5) . . . . ?
C47 C50 C51 C52 178.1(5) . . . . ?
C48 N6 C52 C51 -1.0(7) . . . . ?
C48 C49 C50 C47 -179.1(6) . . . . ?
C48 C49 C50 C51 -0.4(8) . . . . ?
C49 C50 C51 C52 -0.7(7) . . . . ?
C50 C51 C52 N6 1.4(7) . . . . ?
C52 N6 C48 C49 -0.2(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8
_database_code_depnum_ccdc_archive 'CCDC 1537529'
_audit_update_record             
;
2017-03-13 deposited with the CCDC.
2017-03-28 downloaded from the CCDC.
;
_audit_creation_date             2017-03-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C88 H51 Cd2 N12 O26, C3 H7 N O, H2 O'
_chemical_formula_sum            'C91 H60 Cd2 N13 O28'
_chemical_formula_weight         2008.32
_chemical_absolute_configuration syn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 -0.8050 1.2290 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0070 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0120 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.947(2)
_cell_length_b                   13.534(3)
_cell_length_c                   14.618(3)
_cell_angle_alpha                81.85(3)
_cell_angle_beta                 66.46(3)
_cell_angle_gamma                89.84(3)
_cell_volume                     2141.2(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    27891
_cell_measurement_temperature    100
_cell_measurement_theta_max      23.256
_cell_measurement_theta_min      1.523
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1017
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1358
_diffrn_reflns_av_unetI/netI     0.1264
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27891
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        23.000
_diffrn_reflns_theta_max         23.259
_diffrn_reflns_theta_min         1.523
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_source                   'MX1 beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.947
_reflns_Friedel_fraction_full    0.934
_reflns_Friedel_fraction_max     0.933
_reflns_number_gt                9139
_reflns_number_total             11796
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.503
_refine_diff_density_min         -1.061
_refine_diff_density_rms         0.148
_refine_ls_abs_structure_details 
;
 Flack x determined using 3085 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.21(3)
_refine_ls_extinction_coef       0.007(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1228
_refine_ls_number_reflns         11796
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0900
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1599P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2242
_refine_ls_wR_factor_ref         0.2444
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C19-C18
 1.5 with sigma of 0.02
 O20-C59
 1.2 with sigma of 0.02
 O28-H28A = O28-H28B
 0.84 with sigma of 0.001
 C79-C78
 1.39 with sigma of 0.02
 O25-H25A = O25-H25B
 0.84 with sigma of 0.02
 C26-C25
 1.5 with sigma of 0.02
 N13-C90
 1.44 with sigma of 0.02
 O3-C4
 1.2 with sigma of 0.02
 C3-C2
 1.5 with sigma of 0.02
 N13-C91
 1.44 with sigma of 0.02
 N10-C71
 1.4 with sigma of 0.02
 C48-C47
 1.5 with sigma of 0.005
 C32-C24
 1.5 with sigma of 0.02
 C23-C22
 1.5 with sigma of 0.02
 C37-C29
 1.5 with sigma of 0.02
 O26-H26A = O26-H26B
 0.84 with sigma of 0.001
 C51-C50 = C52-C51 = C53-C48
 1.39 with sigma of 0.02
 C56-C55 = C55-C54 = C57-C56
 1.39 with sigma of 0.02
 C11-C10 = C12-C11 = C14-C13 = C15-C14
 1.39 with sigma of 0.02
 H28A-H28B
 1.38 with sigma of 0.04
 H25A-H25B
 1.34 with sigma of 0.04
 H90A-H42_$1
 2.1 with sigma of 0.04
 C91-C90
 2.5 with sigma of 0.04
 H26A-H26B
 1.38 with sigma of 0.04
 H26B-Cd2
 3 with sigma of 0.04
 Cd1-H25A \\sim Cd1-H25B
 with sigma of 0.02
 Cd2-H26A \\sim Cd2-H26B
 with sigma of 0.02
3. Rigid bond restraints
 N5, C41, C42, C43, C44, C45
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O27, N13, C89, C90, C91
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N8, C60, C61, C62, C63, C64
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N9, C65, C66, C67, C68, C69
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(O28) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O26) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
5.a Ternary CH refined with riding coordinates:
 C2(H2), C19(H19), C22(H22), C39(H39)
5.b Me refined with riding coordinates:
 C3(H3A,H3B,H3C), C23(H23A,H23B,H23C), C38(H38A,H38B,H38C), C91(H91A,H91B,H91C)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C13(H13), C14(H14), C27(H27), C28(H28), C33(H33), C34(H34),
 C41(H41), C42(H42), C44(H44), C45(H45), C49(H49), C50(H50), C55(H55), C56(H56),
  C60(H60), C61(H61), C63(H63), C64(H64), C66(H66), C68(H68), C69(H69),
 C73(H73), C74(H74), C79(H79), C80(H80), C84(H84), C85(H85), C87(H87), C88(H88),
  C89(H89)
5.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C90(H90A,H90B,H90C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.1251(4) 0.9694(3) -0.1503(4) 0.0635(6) Uani 1 1 d D . . . .
Cd2 Cd 0.2927(4) 0.1660(3) 0.2385(4) 0.0621(5) Uani 1 1 d D . . . .
O1 O -0.040(2) 0.9201(15) -0.3285(15) 0.086(6) Uani 1 1 d . . . . .
O2 O -0.0050(17) 0.8379(12) -0.2053(14) 0.071(4) Uani 1 1 d . . . . .
O3 O -0.0740(13) 0.6421(12) -0.2704(11) 0.066(3) Uani 1 1 d D . . . .
O4 O 0.3112(13) 0.7646(9) -0.3394(10) 0.055(3) Uani 1 1 d . . . . .
O5 O 0.058(2) 0.1788(13) -0.0600(16) 0.098(6) Uani 1 1 d . . . . .
O6 O 0.4169(14) 0.3151(10) -0.0830(11) 0.060(3) Uani 1 1 d . . . . .
O7 O 0.2321(16) 0.2089(12) 0.1109(13) 0.063(4) Uani 1 1 d . . . . .
O8 O 0.3638(16) 0.0914(14) 0.0746(13) 0.068(4) Uani 1 1 d . . . . .
O9 O -0.2264(19) 1.0357(14) 0.0204(18) 0.082(6) Uani 1 1 d . . . . .
O10 O -0.099(2) 0.9150(19) -0.0079(16) 0.100(6) Uani 1 1 d . . . . .
O11 O -0.2881(19) 0.7668(16) 0.2113(18) 0.103(6) Uani 1 1 d . . . . .
O12 O 0.055(2) 0.9560(17) 0.1341(19) 0.122(7) Uani 1 1 d . . . . .
O13 O -0.0473(17) 0.3762(14) 0.4334(13) 0.082(4) Uani 1 1 d . . . . .
O14 O 0.3103(19) 0.5532(16) 0.3158(16) 0.104(6) Uani 1 1 d . . . . .
O15 O 0.1994(19) 0.3022(17) 0.2997(14) 0.090(6) Uani 1 1 d . . . . .
O16 O 0.233(3) 0.221(2) 0.423(2) 0.110(8) Uani 1 1 d . . . . .
O17 O 0.332(2) -0.3037(15) 0.440(2) 0.100(7) Uani 1 1 d . . . . .
O18 O 0.6566(19) -0.1192(13) 0.4275(15) 0.079(5) Uani 1 1 d . . . . .
O19 O 0.509(3) -0.7238(14) 0.6715(19) 0.094(7) Uani 1 1 d . . . . .
O20 O 0.8439(16) -0.5517(14) 0.6498(14) 0.072(4) Uani 1 1 d D . . . .
O21 O 0.7525(17) 0.5565(13) 0.0081(15) 0.069(4) Uani 1 1 d . . . . .
O22 O 0.8638(19) 0.3008(15) 0.1815(15) 0.082(5) Uani 1 1 d . . . . .
O23 O 1.2900(15) 0.8365(11) -0.0860(15) 0.071(5) Uani 1 1 d . . . . .
O24 O 1.4220(17) 0.5719(12) 0.0673(15) 0.079(6) Uani 1 1 d . . . . .
O25 O 0.0515(15) 1.0727(12) -0.2126(17) 0.088(5) Uani 1 1 d D . . . .
H25A H 0.122(9) 1.057(7) -0.22(2) 0.131 Uiso 1 1 d DR . . . .
H25B H 0.058(9) 1.136(3) -0.22(2) 0.131 Uiso 1 1 d DR . . . .
N1 N 0.1215(15) 0.6979(14) -0.3160(14) 0.056(4) Uani 1 1 d . . . . .
N2 N 0.246(2) 0.2489(13) -0.0804(16) 0.068(6) Uani 1 1 d . . . . .
N3 N -0.123(4) 0.871(3) 0.188(2) 0.120(11) Uani 1 1 d . . . . .
N4 N 0.125(2) 0.472(2) 0.384(2) 0.096(9) Uani 1 1 d . . . . .
N5 N 0.376(2) 0.0328(19) 0.3054(18) 0.073(5) Uani 1 1 d . U . . .
N6 N 0.499(2) -0.2166(14) 0.4303(15) 0.054(5) Uani 1 1 d . . . . .
N7 N 0.679(2) -0.6402(19) 0.6645(16) 0.073(7) Uani 1 1 d . . . . .
N8 N 0.797(2) -0.8986(15) 0.7891(17) 0.074(6) Uani 1 1 d . U . . .
N9 N 0.4795(18) 0.2686(14) 0.1704(15) 0.052(4) Uani 1 1 d . U . . .
N10 N 0.8116(16) 0.4278(11) 0.0940(13) 0.042(4) Uani 1 1 d D . . . .
N11 N 1.362(2) 0.7027(15) -0.0123(16) 0.062(5) Uani 1 1 d . . . . .
N12 N 1.694(2) 0.8733(17) -0.1004(16) 0.066(5) Uani 1 1 d . . . . .
C1 C 0.012(2) 0.8561(15) -0.2980(18) 0.062(6) Uani 1 1 d . . . . .
C2 C 0.0976(17) 0.7912(16) -0.3696(13) 0.063(5) Uani 1 1 d D . . . .
H2 H 0.178022 0.830621 -0.403319 0.076 Uiso 1 1 calc R . . . .
C3 C 0.064(3) 0.769(3) -0.4548(17) 0.099(10) Uani 1 1 d D . . . .
H3A H 0.048107 0.832160 -0.489322 0.149 Uiso 1 1 calc R . . . .
H3B H 0.130894 0.737670 -0.503060 0.149 Uiso 1 1 calc R . . . .
H3C H -0.010320 0.724506 -0.427027 0.149 Uiso 1 1 calc R . . . .
C4 C 0.027(2) 0.627(2) -0.270(2) 0.086(10) Uani 1 1 d D . . . .
C5 C 0.2372(15) 0.6958(13) -0.3037(13) 0.042(4) Uani 1 1 d . . . . .
C6 C 0.2498(19) 0.6023(15) -0.2436(14) 0.046(4) Uani 1 1 d . . . . .
C7 C 0.360(2) 0.5961(14) -0.2323(15) 0.053(5) Uani 1 1 d . . . . .
H7 H 0.418853 0.650856 -0.260675 0.064 Uiso 1 1 calc R . . . .
C8 C 0.3856(16) 0.5069(13) -0.1779(14) 0.044(4) Uani 1 1 d . . . . .
H8 H 0.455312 0.504694 -0.161852 0.053 Uiso 1 1 calc R . . . .
C9 C 0.302(2) 0.4245(18) -0.1503(19) 0.060(6) Uani 1 1 d . . . . .
C10 C 0.194(2) 0.4308(15) -0.1690(18) 0.059(6) Uani 1 1 d D . . . .
C11 C 0.1697(19) 0.5243(16) -0.2115(18) 0.058(6) Uani 1 1 d D . . . .
C12 C 0.0562(18) 0.5323(15) -0.2228(15) 0.056(5) Uani 1 1 d D . . . .
C13 C -0.028(2) 0.4489(17) -0.1889(18) 0.069(6) Uani 1 1 d D . . . .
H13 H -0.103733 0.453988 -0.195449 0.082 Uiso 1 1 calc R . . . .
C14 C 0.0005(19) 0.3576(16) -0.1450(15) 0.064(6) Uani 1 1 d D . . . .
H14 H -0.055660 0.300972 -0.123868 0.077 Uiso 1 1 calc R . . . .
C15 C 0.106(2) 0.3503(17) -0.1331(18) 0.064(6) Uani 1 1 d D . . . .
C16 C 0.131(2) 0.2546(15) -0.0885(16) 0.058(5) Uani 1 1 d . . . . .
C17 C 0.3226(18) 0.3269(19) -0.0983(15) 0.056(5) Uani 1 1 d . . . . .
C18 C 0.381(3) 0.105(2) -0.1273(19) 0.113(13) Uani 1 1 d D . . . .
H18A H 0.352727 0.092260 -0.179119 0.170 Uiso 1 1 calc GR . . . .
H18B H 0.405311 0.042318 -0.099595 0.170 Uiso 1 1 calc GR . . . .
H18C H 0.451399 0.153692 -0.157398 0.170 Uiso 1 1 calc GR . . . .
C19 C 0.278(2) 0.1460(16) -0.0431(16) 0.072(6) Uani 1 1 d D . . . .
H19 H 0.204502 0.100300 -0.024422 0.086 Uiso 1 1 calc R . . . .
C20 C 0.291(3) 0.155(2) 0.055(2) 0.074(7) Uani 1 1 d . . . . .
C21 C -0.166(3) 0.9760(17) 0.047(2) 0.074(8) Uani 1 1 d . . . . .
C22 C -0.193(4) 0.957(2) 0.161(2) 0.109(10) Uani 1 1 d D . . . .
H22 H -0.282252 0.935784 0.198233 0.131 Uiso 1 1 calc R . . . .
C23 C -0.173(5) 1.051(2) 0.196(3) 0.16(2) Uani 1 1 d D . . . .
H23A H -0.220574 1.103089 0.176814 0.238 Uiso 1 1 calc R . . . .
H23B H -0.200095 1.039519 0.269299 0.238 Uiso 1 1 calc R . . . .
H23C H -0.086210 1.072277 0.163743 0.238 Uiso 1 1 calc R . . . .
C24 C -0.197(2) 0.780(2) 0.2171(19) 0.079(7) Uani 1 1 d D . . . .
C25 C -0.009(3) 0.882(2) 0.172(2) 0.078(7) Uani 1 1 d D . . . .
C26 C 0.047(3) 0.799(2) 0.2158(19) 0.084(8) Uani 1 1 d D . . . .
C27 C 0.167(4) 0.814(4) 0.215(4) 0.158(19) Uani 1 1 d . . . . .
H27 H 0.213455 0.875811 0.187079 0.189 Uiso 1 1 calc R . . . .
C28 C 0.213(3) 0.731(2) 0.257(3) 0.105(11) Uani 1 1 d . . . . .
H28 H 0.288955 0.739474 0.261381 0.126 Uiso 1 1 calc R . . . .
C29 C 0.151(3) 0.6413(18) 0.2908(18) 0.075(7) Uani 1 1 d D . . . .
C30 C 0.030(2) 0.6246(17) 0.2966(15) 0.053(5) Uani 1 1 d . . . . .
C31 C -0.019(2) 0.7048(19) 0.2492(18) 0.064(7) Uani 1 1 d . . . . .
C32 C -0.133(3) 0.696(2) 0.250(2) 0.085(9) Uani 1 1 d D . . . .
C33 C -0.1982(18) 0.596(2) 0.2950(15) 0.058(6) Uani 1 1 d . . . . .
H33 H -0.276868 0.583421 0.295884 0.069 Uiso 1 1 calc R . . . .
C34 C -0.145(3) 0.5200(18) 0.3359(18) 0.069(6) Uani 1 1 d . . . . .
H34 H -0.186409 0.455702 0.360090 0.083 Uiso 1 1 calc R . . . .
C35 C -0.036(2) 0.534(2) 0.3425(18) 0.069(6) Uani 1 1 d . . . . .
C36 C 0.005(2) 0.4512(15) 0.3900(16) 0.056(5) Uani 1 1 d . . . . .
C37 C 0.205(2) 0.5534(17) 0.3308(18) 0.072(6) Uani 1 1 d D . . . .
C38 C 0.097(5) 0.352(3) 0.554(3) 0.17(2) Uani 1 1 d . . . . .
H38A H 0.080197 0.409863 0.589498 0.260 Uiso 1 1 calc R . . . .
H38B H 0.019840 0.319368 0.561865 0.260 Uiso 1 1 calc R . . . .
H38C H 0.141639 0.304438 0.581699 0.260 Uiso 1 1 calc R . . . .
C39 C 0.179(3) 0.388(2) 0.4352(19) 0.098(9) Uani 1 1 d . . . . .
H39 H 0.259732 0.415473 0.429438 0.117 Uiso 1 1 calc R . . . .
C40 C 0.203(3) 0.296(3) 0.383(2) 0.095(9) Uani 1 1 d . . . . .
C41 C 0.365(3) 0.026(2) 0.400(2) 0.098(9) Uani 1 1 d . U . . .
H41 H 0.326680 0.075509 0.440547 0.117 Uiso 1 1 calc R . . . .
C42 C 0.409(4) -0.052(2) 0.435(2) 0.096(9) Uani 1 1 d . U . . .
H42 H 0.406463 -0.054832 0.501633 0.115 Uiso 1 1 calc DR . . . .
C43 C 0.459(3) -0.127(2) 0.385(2) 0.067(6) Uani 1 1 d . U . . .
C44 C 0.463(2) -0.118(2) 0.292(2) 0.071(6) Uani 1 1 d . U . . .
H44 H 0.492560 -0.171128 0.253573 0.085 Uiso 1 1 calc R . . . .
C45 C 0.427(2) -0.039(2) 0.2511(18) 0.066(5) Uani 1 1 d . U . . .
H45 H 0.436848 -0.033130 0.182633 0.079 Uiso 1 1 calc R . . . .
C46 C 0.426(3) -0.309(2) 0.458(2) 0.081(9) Uani 1 1 d . . . . .
C47 C 0.601(2) -0.2027(15) 0.4522(18) 0.064(6) Uani 1 1 d D . . . .
C48 C 0.640(2) -0.2935(13) 0.5007(18) 0.059(6) Uani 1 1 d D . . . .
C49 C 0.742(2) -0.2862(17) 0.525(2) 0.068(6) Uani 1 1 d . . . . .
H49 H 0.786971 -0.224042 0.509444 0.081 Uiso 1 1 calc R . . . .
C50 C 0.776(2) -0.3700(16) 0.572(2) 0.074(7) Uani 1 1 d D . . . .
H50 H 0.843319 -0.364687 0.589744 0.089 Uiso 1 1 calc R . . . .
C51 C 0.7112(19) -0.4632(17) 0.5924(16) 0.056(6) Uani 1 1 d D . . . .
C52 C 0.607(2) -0.4686(18) 0.5697(19) 0.059(6) Uani 1 1 d D . . . .
C53 C 0.5707(18) -0.3850(16) 0.5217(16) 0.047(5) Uani 1 1 d D . . . .
C54 C 0.469(2) -0.3925(16) 0.499(2) 0.066(7) Uani 1 1 d D . . . .
C55 C 0.403(3) -0.4810(16) 0.521(2) 0.071(7) Uani 1 1 d D . . . .
H55 H 0.335887 -0.486382 0.503087 0.086 Uiso 1 1 calc R . . . .
C56 C 0.436(3) -0.5624(19) 0.571(2) 0.081(8) Uani 1 1 d D . . . .
H56 H 0.386468 -0.622954 0.590493 0.097 Uiso 1 1 calc R . . . .
C57 C 0.539(2) -0.5595(19) 0.5939(16) 0.055(6) Uani 1 1 d D . . . .
C58 C 0.569(3) -0.6458(18) 0.646(2) 0.066(7) Uani 1 1 d . . . . .
C59 C 0.745(2) -0.5550(19) 0.6396(18) 0.061(7) Uani 1 1 d D . . . .
C60 C 0.816(6) -0.874(3) 0.694(3) 0.18(2) Uani 1 1 d . U . . .
H60 H 0.860403 -0.921012 0.651717 0.218 Uiso 1 1 calc R . . . .
C61 C 0.782(4) -0.790(2) 0.641(2) 0.128(15) Uani 1 1 d . U . . .
H61 H 0.801410 -0.780331 0.570477 0.154 Uiso 1 1 calc R . . . .
C62 C 0.718(3) -0.7238(18) 0.7037(19) 0.066(6) Uani 1 1 d . U . . .
C63 C 0.692(3) -0.742(2) 0.8074(19) 0.087(8) Uani 1 1 d . U . . .
H63 H 0.642393 -0.700139 0.852269 0.104 Uiso 1 1 calc R . . . .
C64 C 0.743(3) -0.827(2) 0.843(2) 0.092(9) Uani 1 1 d . U . . .
H64 H 0.738092 -0.833558 0.909950 0.110 Uiso 1 1 calc R . . . .
C65 C 0.586(3) 0.2250(18) 0.1213(19) 0.073(6) Uani 1 1 d . U . . .
C66 C 0.702(3) 0.2812(19) 0.0955(19) 0.072(6) Uani 1 1 d . U . . .
H66 H 0.777025 0.251356 0.062699 0.087 Uiso 1 1 calc R . . . .
C67 C 0.705(2) 0.3792(18) 0.1188(17) 0.059(5) Uani 1 1 d . U . . .
C68 C 0.591(2) 0.4138(19) 0.160(2) 0.073(6) Uani 1 1 d . U . . .
H68 H 0.584926 0.481999 0.169759 0.087 Uiso 1 1 calc R . . . .
C69 C 0.487(2) 0.3574(16) 0.189(2) 0.067(6) Uani 1 1 d . U . . .
H69 H 0.412240 0.385628 0.226412 0.080 Uiso 1 1 calc R . . . .
C70 C 0.893(2) 0.3820(17) 0.1289(15) 0.051(5) Uani 1 1 d . . . . .
C71 C 0.827(2) 0.5273(14) 0.0418(16) 0.053(5) Uani 1 1 d D . . . .
C72 C 0.941(2) 0.5836(17) 0.0234(19) 0.051(6) Uani 1 1 d . . . . .
C73 C 0.956(2) 0.6819(18) -0.0182(19) 0.056(6) Uani 1 1 d . . . . .
H73 H 0.891115 0.712764 -0.031640 0.067 Uiso 1 1 calc R . . . .
C74 C 1.0678(18) 0.7404(15) -0.0423(19) 0.055(6) Uani 1 1 d . . . . .
H74 H 1.081309 0.807246 -0.076396 0.066 Uiso 1 1 calc R . . . .
C75 C 1.153(2) 0.6949(15) -0.0136(18) 0.053(6) Uani 1 1 d . . . . .
C76 C 1.138(2) 0.5932(18) 0.0346(16) 0.049(6) Uani 1 1 d . . . . .
C77 C 1.029(2) 0.5402(14) 0.0543(17) 0.040(5) Uani 1 1 d . . . . .
C78 C 1.007(2) 0.4397(19) 0.1067(15) 0.051(6) Uani 1 1 d D . . . .
C79 C 1.102(2) 0.3995(16) 0.1311(15) 0.048(5) Uani 1 1 d D . . . .
H79 H 1.092195 0.331046 0.160257 0.058 Uiso 1 1 calc R . . . .
C80 C 1.206(2) 0.4521(17) 0.1159(19) 0.052(6) Uani 1 1 d . . . . .
H80 H 1.261376 0.423275 0.141989 0.062 Uiso 1 1 calc R . . . .
C81 C 1.230(2) 0.5481(16) 0.0621(15) 0.047(5) Uani 1 1 d . . . . .
C82 C 1.341(2) 0.6081(18) 0.0436(19) 0.061(6) Uani 1 1 d . . . . .
C83 C 1.269(2) 0.7512(16) -0.042(2) 0.060(6) Uani 1 1 d . . . . .
C84 C 1.577(2) 0.903(2) -0.0348(19) 0.068(6) Uani 1 1 d . . . . .
H84 H 1.577641 0.965160 -0.011430 0.082 Uiso 1 1 calc R . . . .
C85 C 1.473(2) 0.8564(17) -0.0043(19) 0.061(6) Uani 1 1 d . . . . .
H85 H 1.398957 0.880633 0.038766 0.073 Uiso 1 1 calc R . . . .
C86 C 1.4805(19) 0.7641(14) -0.0415(19) 0.048(5) Uani 1 1 d . . . . .
C87 C 1.578(2) 0.7270(16) -0.0983(19) 0.061(5) Uani 1 1 d . . . . .
H87 H 1.575493 0.664008 -0.119307 0.073 Uiso 1 1 calc R . . . .
C88 C 1.695(3) 0.787(2) -0.130(2) 0.086(8) Uani 1 1 d . . . . .
H88 H 1.770075 0.763048 -0.171394 0.104 Uiso 1 1 calc R . . . .
O27 O 0.284(2) 1.0372(15) -0.3247(17) 0.115(6) Uani 1 1 d . U . . .
N13 N 0.469(3) 0.973(2) -0.335(2) 0.134(8) Uani 1 1 d D U . . .
C89 C 0.346(4) 0.977(2) -0.303(3) 0.113(8) Uani 1 1 d . U . . .
H89 H 0.301329 0.921447 -0.254695 0.136 Uiso 1 1 calc R . . . .
C90 C 0.513(5) 1.063(3) -0.408(3) 0.20(2) Uani 1 1 d D U . . .
H90A H 0.475215 1.064967 -0.456294 0.306 Uiso 1 1 calc DGR . . . .
H90B H 0.601970 1.062959 -0.443172 0.306 Uiso 1 1 calc GR . . . .
H90C H 0.491647 1.121489 -0.373025 0.306 Uiso 1 1 calc GR . . . .
C91 C 0.548(4) 0.910(5) -0.302(3) 0.23(3) Uani 1 1 d D U . . .
H91A H 0.633622 0.931547 -0.345000 0.341 Uiso 1 1 calc R . . . .
H91B H 0.531753 0.915779 -0.231696 0.341 Uiso 1 1 calc R . . . .
H91C H 0.532623 0.840531 -0.307094 0.341 Uiso 1 1 calc R . . . .
O28 O 0.6356(18) 0.4875(14) -0.1190(15) 0.122(6) Uani 1 1 d D U . . .
H28A H 0.631(11) 0.466(13) -0.061(3) 0.183 Uiso 1 1 d DR . . . .
H28B H 0.689(7) 0.534(5) -0.151(11) 0.183 Uiso 1 1 d DR . . . .
O26 O 0.071(3) 0.096(2) 0.3290(19) 0.186(14) Uani 1 1 d D U . . .
H26A H 0.024(4) 0.138(4) 0.360(7) 0.279 Uiso 1 1 d DR . . . .
H26B H 0.041(4) 0.081(9) 0.289(3) 0.279 Uiso 1 1 d DR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.58(2) . ?
Cd1 O2 2.310(15) . ?
Cd1 O9 2.59(2) . ?
Cd1 O10 2.25(2) . ?
Cd1 O25 2.314(15) . ?
Cd1 N8 2.25(2) 1_474 ?
Cd1 N12 2.32(2) 1_355 ?
Cd1 C21 2.74(2) . ?
Cd2 O7 2.261(14) . ?
Cd2 O8 2.558(16) . ?
Cd2 O15 2.26(2) . ?
Cd2 N5 2.33(2) . ?
Cd2 N9 2.398(18) . ?
Cd2 C20 2.72(3) . ?
Cd2 O26 2.55(3) . ?
O1 C1 1.20(3) . ?
O2 C1 1.27(3) . ?
O3 C4 1.23(2) . ?
O4 C5 1.19(2) . ?
O5 C16 1.26(3) . ?
O6 C17 1.24(2) . ?
O7 C20 1.18(3) . ?
O8 C20 1.31(3) . ?
O9 C21 1.21(3) . ?
O10 C21 1.28(3) . ?
O11 C24 1.14(3) . ?
O12 C25 1.18(3) . ?
O13 C36 1.15(3) . ?
O14 C37 1.19(3) . ?
O15 C40 1.22(4) . ?
O16 C40 1.22(4) . ?
O17 C46 1.24(4) . ?
O18 C47 1.24(3) . ?
O19 C58 1.21(3) . ?
O20 C59 1.24(2) . ?
O21 C71 1.21(3) . ?
O22 C70 1.21(3) . ?
O23 C83 1.21(3) . ?
O24 C82 1.23(3) . ?
O25 H25A 0.85(3) . ?
O25 H25B 0.84(3) . ?
N1 C2 1.48(3) . ?
N1 C4 1.37(4) . ?
N1 C5 1.46(2) . ?
N2 C16 1.43(3) . ?
N2 C17 1.32(3) . ?
N2 C19 1.53(3) . ?
N3 C22 1.53(4) . ?
N3 C24 1.43(5) . ?
N3 C25 1.29(4) . ?
N4 C36 1.43(3) . ?
N4 C37 1.38(4) . ?
N4 C39 1.55(4) . ?
N5 C41 1.33(4) . ?
N5 C45 1.34(4) . ?
N6 C43 1.48(3) . ?
N6 C46 1.44(4) . ?
N6 C47 1.39(3) . ?
N7 C58 1.44(4) . ?
N7 C59 1.32(3) . ?
N7 C62 1.36(4) . ?
N8 C60 1.31(4) . ?
N8 C64 1.33(3) . ?
N9 C65 1.36(4) . ?
N9 C69 1.28(3) . ?
N10 C67 1.33(3) . ?
N10 C70 1.37(3) . ?
N10 C71 1.42(2) . ?
N11 C82 1.38(3) . ?
N11 C83 1.47(3) . ?
N11 C86 1.52(3) . ?
N12 C84 1.44(4) . ?
N12 C88 1.29(3) . ?
C1 C2 1.52(3) . ?
C2 H2 1.0000 . ?
C2 C3 1.52(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C12 1.47(4) . ?
C5 C6 1.48(3) . ?
C6 C7 1.39(3) . ?
C6 C11 1.33(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.45(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.40(3) . ?
C9 C10 1.42(3) . ?
C9 C17 1.50(3) . ?
C10 C11 1.41(2) . ?
C10 C15 1.40(3) . ?
C11 C12 1.43(2) . ?
C12 C13 1.41(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.41(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.35(2) . ?
C15 C16 1.45(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C19 1.52(3) . ?
C19 H19 1.0000 . ?
C19 C20 1.52(3) . ?
C21 C22 1.56(4) . ?
C22 H22 1.0000 . ?
C22 C23 1.49(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C32 1.49(3) . ?
C25 C26 1.50(3) . ?
C26 C27 1.45(5) . ?
C26 C31 1.42(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.41(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.35(4) . ?
C29 C30 1.43(4) . ?
C29 C37 1.51(2) . ?
C30 C31 1.45(3) . ?
C30 C35 1.39(3) . ?
C31 C32 1.35(4) . ?
C32 C33 1.50(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.39(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.35(3) . ?
C35 C36 1.43(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 C39 1.61(5) . ?
C39 H39 1.0000 . ?
C39 C40 1.53(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.31(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.34(4) . ?
C43 C44 1.33(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.30(4) . ?
C45 H45 0.9500 . ?
C46 C54 1.40(4) . ?
C47 C48 1.502(8) . ?
C48 C49 1.40(3) . ?
C48 C53 1.42(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.39(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.41(2) . ?
C51 C52 1.41(2) . ?
C51 C59 1.47(3) . ?
C52 C53 1.41(2) . ?
C52 C57 1.40(3) . ?
C53 C54 1.39(3) . ?
C54 C55 1.36(2) . ?
C55 H55 0.9500 . ?
C55 C56 1.37(2) . ?
C56 H56 0.9500 . ?
C56 C57 1.40(2) . ?
C57 C58 1.43(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.44(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.37(4) . ?
C62 C63 1.40(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.43(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.47(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.42(4) . ?
C67 C68 1.36(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.35(3) . ?
C69 H69 0.9500 . ?
C70 C78 1.47(3) . ?
C71 C72 1.47(3) . ?
C72 C73 1.36(3) . ?
C72 C77 1.41(3) . ?
C73 H73 0.9500 . ?
C73 C74 1.45(3) . ?
C74 H74 0.9500 . ?
C74 C75 1.36(3) . ?
C75 C76 1.43(3) . ?
C75 C83 1.46(3) . ?
C76 C77 1.39(2) . ?
C76 C81 1.42(3) . ?
C77 C78 1.43(3) . ?
C78 C79 1.40(2) . ?
C79 H79 0.9500 . ?
C79 C80 1.36(3) . ?
C80 H80 0.9500 . ?
C80 C81 1.39(3) . ?
C81 C82 1.47(3) . ?
C84 H84 0.9500 . ?
C84 C85 1.27(3) . ?
C85 H85 0.9500 . ?
C85 C86 1.42(3) . ?
C86 C87 1.28(3) . ?
C87 H87 0.9500 . ?
C87 C88 1.49(4) . ?
C88 H88 0.9500 . ?
O27 C89 1.19(4) . ?
N13 C89 1.35(5) . ?
N13 C90 1.44(3) . ?
N13 C91 1.45(3) . ?
C89 H89 0.9500 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
O28 H28A 0.8400(16) . ?
O28 H28B 0.8400(17) . ?
O26 H26A 0.8400(16) . ?
O26 H26B 0.8400(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O9 172.5(6) . . ?
O1 Cd1 C21 161.5(6) . . ?
O2 Cd1 O1 52.3(6) . . ?
O2 Cd1 O9 135.2(6) . . ?
O2 Cd1 O25 88.5(7) . . ?
O2 Cd1 N12 93.1(8) . 1_355 ?
O2 Cd1 C21 109.4(6) . . ?
O9 Cd1 C21 26.0(6) . . ?
O10 Cd1 O1 134.1(7) . . ?
O10 Cd1 O2 82.0(7) . . ?
O10 Cd1 O9 53.4(7) . . ?
O10 Cd1 O25 91.4(8) . . ?
O10 Cd1 N8 137.3(8) . 1_474 ?
O10 Cd1 N12 93.9(8) . 1_355 ?
O10 Cd1 C21 27.5(7) . . ?
O25 Cd1 O1 84.4(8) . . ?
O25 Cd1 O9 96.2(7) . . ?
O25 Cd1 N12 174.6(7) . 1_355 ?
O25 Cd1 C21 93.3(8) . . ?
N8 Cd1 O1 87.9(7) 1_474 . ?
N8 Cd1 O2 140.0(7) 1_474 . ?
N8 Cd1 O9 84.8(7) 1_474 . ?
N8 Cd1 O25 84.2(8) 1_474 . ?
N8 Cd1 N12 91.2(9) 1_474 1_355 ?
N8 Cd1 C21 110.2(7) 1_474 . ?
N12 Cd1 O1 92.6(8) 1_355 . ?
N12 Cd1 O9 86.2(7) 1_355 . ?
N12 Cd1 C21 91.0(8) 1_355 . ?
O7 Cd2 O8 53.9(6) . . ?
O7 Cd2 N5 140.0(7) . . ?
O7 Cd2 N9 98.2(6) . . ?
O7 Cd2 C20 25.4(7) . . ?
O7 Cd2 O26 81.5(8) . . ?
O8 Cd2 C20 28.5(7) . . ?
O15 Cd2 O7 86.0(6) . . ?
O15 Cd2 O8 138.5(6) . . ?
O15 Cd2 N5 133.0(8) . . ?
O15 Cd2 N9 86.4(7) . . ?
O15 Cd2 C20 110.8(8) . . ?
O15 Cd2 O26 79.2(8) . . ?
N5 Cd2 O8 88.4(7) . . ?
N5 Cd2 N9 93.6(7) . . ?
N5 Cd2 C20 116.0(9) . . ?
N5 Cd2 O26 95.8(9) . . ?
N9 Cd2 O8 89.3(6) . . ?
N9 Cd2 C20 94.2(7) . . ?
N9 Cd2 O26 165.6(8) . . ?
O26 Cd2 O8 101.9(8) . . ?
O26 Cd2 C20 91.5(9) . . ?
C1 O1 Cd1 87.3(15) . . ?
C1 O2 Cd1 98.2(12) . . ?
C20 O7 Cd2 99.4(16) . . ?
C20 O8 Cd2 82.5(15) . . ?
C21 O9 Cd1 83.8(16) . . ?
C21 O10 Cd1 98.2(16) . . ?
C40 O15 Cd2 104(2) . . ?
Cd1 O25 H25A 128(6) . . ?
Cd1 O25 H25B 128(6) . . ?
H25A O25 H25B 102(7) . . ?
C4 N1 C2 117.3(17) . . ?
C4 N1 C5 125.0(18) . . ?
C5 N1 C2 117.1(16) . . ?
C16 N2 C19 116.7(18) . . ?
C17 N2 C16 124.2(19) . . ?
C17 N2 C19 119(2) . . ?
C24 N3 C22 109(3) . . ?
C25 N3 C22 123(4) . . ?
C25 N3 C24 128(3) . . ?
C36 N4 C39 116(3) . . ?
C37 N4 C36 128(2) . . ?
C37 N4 C39 115(2) . . ?
C41 N5 Cd2 119(2) . . ?
C41 N5 C45 120(3) . . ?
C45 N5 Cd2 120.4(17) . . ?
C46 N6 C43 119(2) . . ?
C47 N6 C43 116(2) . . ?
C47 N6 C46 124(2) . . ?
C59 N7 C58 121(2) . . ?
C59 N7 C62 119(2) . . ?
C62 N7 C58 120(2) . . ?
C60 N8 Cd1 124(2) . 1_636 ?
C60 N8 C64 112(2) . . ?
C64 N8 Cd1 123.0(18) . 1_636 ?
C65 N9 Cd2 117.8(15) . . ?
C69 N9 Cd2 123.3(16) . . ?
C69 N9 C65 118(2) . . ?
C67 N10 C70 117.6(17) . . ?
C67 N10 C71 116.3(17) . . ?
C70 N10 C71 125.8(17) . . ?
C82 N11 C83 122.1(19) . . ?
C82 N11 C86 121.5(17) . . ?
C83 N11 C86 116.3(17) . . ?
C84 N12 Cd1 123.1(18) . 1_755 ?
C88 N12 Cd1 120.2(19) . 1_755 ?
C88 N12 C84 117(2) . . ?
O1 C1 O2 122(2) . . ?
O1 C1 C2 120(2) . . ?
O2 C1 C2 117.9(16) . . ?
N1 C2 C1 112.7(15) . . ?
N1 C2 H2 105.5 . . ?
N1 C2 C3 110.8(19) . . ?
C1 C2 H2 105.5 . . ?
C1 C2 C3 115.9(18) . . ?
C3 C2 H2 105.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O3 C4 N1 121(3) . . ?
O3 C4 C12 124(3) . . ?
N1 C4 C12 115.9(18) . . ?
O4 C5 N1 121.3(16) . . ?
O4 C5 C6 125.3(15) . . ?
N1 C5 C6 113.4(15) . . ?
C7 C6 C5 115.3(17) . . ?
C11 C6 C5 123.6(17) . . ?
C11 C6 C7 120.7(18) . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 120.9(19) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 121.8 . . ?
C9 C8 C7 116.3(19) . . ?
C9 C8 H8 121.8 . . ?
C8 C9 C10 121(2) . . ?
C8 C9 C17 121(2) . . ?
C10 C9 C17 117.6(19) . . ?
C11 C10 C9 118(2) . . ?
C15 C10 C9 120.6(18) . . ?
C15 C10 C11 120(2) . . ?
C6 C11 C10 121.9(19) . . ?
C6 C11 C12 120.0(19) . . ?
C10 C11 C12 118.1(19) . . ?
C11 C12 C4 120.6(19) . . ?
C13 C12 C4 119.8(19) . . ?
C13 C12 C11 119.6(19) . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120(2) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.5(19) . . ?
C15 C14 H14 119.8 . . ?
C10 C15 C16 120.7(19) . . ?
C14 C15 C10 121(2) . . ?
C14 C15 C16 118.0(19) . . ?
O5 C16 N2 120.5(19) . . ?
O5 C16 C15 123(2) . . ?
N2 C16 C15 116.4(18) . . ?
O6 C17 N2 119(2) . . ?
O6 C17 C9 121(2) . . ?
N2 C17 C9 119.1(19) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
N2 C19 H19 106.1 . . ?
C18 C19 N2 111.4(19) . . ?
C18 C19 H19 106.1 . . ?
C18 C19 C20 120(2) . . ?
C20 C19 N2 106.1(18) . . ?
C20 C19 H19 106.1 . . ?
O7 C20 Cd2 55.2(13) . . ?
O7 C20 O8 124(2) . . ?
O7 C20 C19 123(2) . . ?
O8 C20 Cd2 69.0(13) . . ?
O8 C20 C19 113(2) . . ?
C19 C20 Cd2 175.4(17) . . ?
O9 C21 Cd1 70.2(15) . . ?
O9 C21 O10 124(2) . . ?
O9 C21 C22 117(2) . . ?
O10 C21 Cd1 54.3(13) . . ?
O10 C21 C22 117(2) . . ?
C22 C21 Cd1 168.6(17) . . ?
N3 C22 C21 112(2) . . ?
N3 C22 H22 107.0 . . ?
C21 C22 H22 107.0 . . ?
C23 C22 N3 113(3) . . ?
C23 C22 C21 110(2) . . ?
C23 C22 H22 107.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O11 C24 N3 128(3) . . ?
O11 C24 C32 122(3) . . ?
N3 C24 C32 110(3) . . ?
O12 C25 N3 126(3) . . ?
O12 C25 C26 115(3) . . ?
N3 C25 C26 119(3) . . ?
C27 C26 C25 121(3) . . ?
C31 C26 C25 117(3) . . ?
C31 C26 C27 123(3) . . ?
C26 C27 H27 121.7 . . ?
C28 C27 C26 117(3) . . ?
C28 C27 H27 121.7 . . ?
C27 C28 H28 119.0 . . ?
C29 C28 C27 122(3) . . ?
C29 C28 H28 119.0 . . ?
C28 C29 C30 123(2) . . ?
C28 C29 C37 121(3) . . ?
C30 C29 C37 116(2) . . ?
C29 C30 C31 117(2) . . ?
C35 C30 C29 121(2) . . ?
C35 C30 C31 121(2) . . ?
C26 C31 C30 118(2) . . ?
C32 C31 C26 120(3) . . ?
C32 C31 C30 122(2) . . ?
C24 C32 C33 120(3) . . ?
C31 C32 C24 125(3) . . ?
C31 C32 C33 115(2) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 121(2) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 118.6 . . ?
C35 C34 C33 123(2) . . ?
C35 C34 H34 118.6 . . ?
C30 C35 C36 125(2) . . ?
C34 C35 C30 118(2) . . ?
C34 C35 C36 117(2) . . ?
O13 C36 N4 120(2) . . ?
O13 C36 C35 128(2) . . ?
C35 C36 N4 112(2) . . ?
O14 C37 N4 122(2) . . ?
O14 C37 C29 122(2) . . ?
N4 C37 C29 116(2) . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
N4 C39 C38 115(2) . . ?
N4 C39 H39 107.2 . . ?
C38 C39 H39 107.2 . . ?
C40 C39 N4 112.4(19) . . ?
C40 C39 C38 108(3) . . ?
C40 C39 H39 107.2 . . ?
O15 C40 O16 123(4) . . ?
O15 C40 C39 119(3) . . ?
O16 C40 C39 118(3) . . ?
N5 C41 H41 121.3 . . ?
C42 C41 N5 117(3) . . ?
C42 C41 H41 121.3 . . ?
C41 C42 H42 117.7 . . ?
C41 C42 C43 125(3) . . ?
C43 C42 H42 117.7 . . ?
C42 C43 N6 123(2) . . ?
C44 C43 N6 122(3) . . ?
C44 C43 C42 115(3) . . ?
C43 C44 H44 119.0 . . ?
C45 C44 C43 122(3) . . ?
C45 C44 H44 119.0 . . ?
N5 C45 H45 119.8 . . ?
C44 C45 N5 120(2) . . ?
C44 C45 H45 119.8 . . ?
O17 C46 N6 115(3) . . ?
O17 C46 C54 128(3) . . ?
C54 C46 N6 117(3) . . ?
O18 C47 N6 119.8(18) . . ?
O18 C47 C48 124(2) . . ?
N6 C47 C48 116.5(19) . . ?
C49 C48 C47 120.2(18) . . ?
C49 C48 C53 122.1(17) . . ?
C53 C48 C47 117.7(19) . . ?
C48 C49 H49 120.2 . . ?
C50 C49 C48 119.7(19) . . ?
C50 C49 H49 120.2 . . ?
C49 C50 H50 119.7 . . ?
C49 C50 C51 121(2) . . ?
C51 C50 H50 119.7 . . ?
C50 C51 C52 119(2) . . ?
C50 C51 C59 122.8(19) . . ?
C52 C51 C59 118.4(19) . . ?
C53 C52 C51 121.8(19) . . ?
C57 C52 C51 120(2) . . ?
C57 C52 C53 118.4(17) . . ?
C52 C53 C48 116.9(16) . . ?
C54 C53 C48 122(2) . . ?
C54 C53 C52 120.8(17) . . ?
C53 C54 C46 122(2) . . ?
C55 C54 C46 117(2) . . ?
C55 C54 C53 121(2) . . ?
C54 C55 H55 120.6 . . ?
C54 C55 C56 119(2) . . ?
C56 C55 H55 120.6 . . ?
C55 C56 H56 118.7 . . ?
C55 C56 C57 123(2) . . ?
C57 C56 H56 118.7 . . ?
C52 C57 C58 121(2) . . ?
C56 C57 C52 118(2) . . ?
C56 C57 C58 121(2) . . ?
O19 C58 N7 119(2) . . ?
O19 C58 C57 122(3) . . ?
C57 C58 N7 119(2) . . ?
O20 C59 N7 121(2) . . ?
O20 C59 C51 118(2) . . ?
N7 C59 C51 122(2) . . ?
N8 C60 H60 114.3 . . ?
N8 C60 C61 131(3) . . ?
C61 C60 H60 114.3 . . ?
C60 C61 H61 123.7 . . ?
C62 C61 C60 113(2) . . ?
C62 C61 H61 123.7 . . ?
N7 C62 C61 119(2) . . ?
N7 C62 C63 120(2) . . ?
C61 C62 C63 121(3) . . ?
C62 C63 H63 121.3 . . ?
C62 C63 C64 117(2) . . ?
C64 C63 H63 121.3 . . ?
N8 C64 C63 125(2) . . ?
N8 C64 H64 117.6 . . ?
C63 C64 H64 117.6 . . ?
N9 C65 C66 118(2) . . ?
C65 C66 H66 119.5 . . ?
C67 C66 C65 121(2) . . ?
C67 C66 H66 119.5 . . ?
N10 C67 C66 119(2) . . ?
N10 C67 C68 128(2) . . ?
C68 C67 C66 113(2) . . ?
C67 C68 H68 118.0 . . ?
C69 C68 C67 124(2) . . ?
C69 C68 H68 118.0 . . ?
N9 C69 C68 125(2) . . ?
N9 C69 H69 117.4 . . ?
C68 C69 H69 117.4 . . ?
O22 C70 N10 119(2) . . ?
O22 C70 C78 123(2) . . ?
N10 C70 C78 116.8(18) . . ?
O21 C71 N10 119(2) . . ?
O21 C71 C72 124.6(18) . . ?
N10 C71 C72 115.8(17) . . ?
C73 C72 C71 118.6(18) . . ?
C73 C72 C77 120(2) . . ?
C77 C72 C71 121(2) . . ?
C72 C73 H73 119.3 . . ?
C72 C73 C74 121.4(19) . . ?
C74 C73 H73 119.3 . . ?
C73 C74 H74 121.6 . . ?
C75 C74 C73 116.8(19) . . ?
C75 C74 H74 121.6 . . ?
C74 C75 C76 123(2) . . ?
C74 C75 C83 117.3(18) . . ?
C76 C75 C83 119.1(19) . . ?
C77 C76 C75 117.3(16) . . ?
C77 C76 C81 121.1(17) . . ?
C81 C76 C75 122(2) . . ?
C72 C77 C78 119(2) . . ?
C76 C77 C72 121.1(15) . . ?
C76 C77 C78 119.6(15) . . ?
C77 C78 C70 120.8(17) . . ?
C79 C78 C70 123(2) . . ?
C79 C78 C77 116(2) . . ?
C78 C79 H79 118.0 . . ?
C80 C79 C78 124(2) . . ?
C80 C79 H79 118.0 . . ?
C79 C80 H80 120.1 . . ?
C79 C80 C81 119.8(18) . . ?
C81 C80 H80 120.1 . . ?
C76 C81 C82 119(2) . . ?
C80 C81 C76 118(2) . . ?
C80 C81 C82 121.9(18) . . ?
O24 C82 N11 119(2) . . ?
O24 C82 C81 121(2) . . ?
N11 C82 C81 119.5(19) . . ?
O23 C83 N11 119.3(19) . . ?
O23 C83 C75 122.9(18) . . ?
C75 C83 N11 117.7(18) . . ?
N12 C84 H84 116.2 . . ?
C85 C84 N12 128(3) . . ?
C85 C84 H84 116.2 . . ?
C84 C85 H85 123.6 . . ?
C84 C85 C86 113(2) . . ?
C86 C85 H85 123.6 . . ?
C85 C86 N11 118(2) . . ?
C87 C86 N11 115.9(19) . . ?
C87 C86 C85 126.4(19) . . ?
C86 C87 H87 121.6 . . ?
C86 C87 C88 116.7(19) . . ?
C88 C87 H87 121.6 . . ?
N12 C88 C87 120(2) . . ?
N12 C88 H88 120.2 . . ?
C87 C88 H88 120.2 . . ?
C89 N13 C90 102(3) . . ?
C89 N13 C91 134(3) . . ?
C90 N13 C91 123(4) . . ?
O27 C89 N13 132(3) . . ?
O27 C89 H89 114.1 . . ?
N13 C89 H89 114.1 . . ?
N13 C90 H90A 109.5 . . ?
N13 C90 H90B 109.5 . . ?
N13 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
N13 C91 H91A 109.5 . . ?
N13 C91 H91B 109.5 . . ?
N13 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
H28A O28 H28B 116(8) . . ?
Cd2 O26 H26A 113(4) . . ?
Cd2 O26 H26B 113(3) . . ?
H26A O26 H26B 105(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C1 O2 6(2) . . . . ?
Cd1 O1 C1 C2 -176.2(19) . . . . ?
Cd1 O2 C1 O1 -7(3) . . . . ?
Cd1 O2 C1 C2 175.4(16) . . . . ?
Cd1 O9 C21 O10 -4(3) . . . . ?
Cd1 O9 C21 C22 -170(2) . . . . ?
Cd1 O10 C21 O9 5(3) . . . . ?
Cd1 O10 C21 C22 171(2) . . . . ?
Cd1 N8 C60 C61 -174(5) 1_636 . . . ?
Cd1 N8 C64 C63 180(3) 1_636 . . . ?
Cd1 N12 C84 C85 179.2(19) 1_755 . . . ?
Cd1 N12 C88 C87 -179.3(18) 1_755 . . . ?
Cd1 C21 C22 N3 47(12) . . . . ?
Cd1 C21 C22 C23 174(9) . . . . ?
Cd2 O7 C20 O8 1(3) . . . . ?
Cd2 O7 C20 C19 175.1(19) . . . . ?
Cd2 O8 C20 O7 -1(2) . . . . ?
Cd2 O8 C20 C19 -175.5(18) . . . . ?
Cd2 O15 C40 O16 -11(3) . . . . ?
Cd2 O15 C40 C39 164(2) . . . . ?
Cd2 N5 C41 C42 178(3) . . . . ?
Cd2 N5 C45 C44 -173.6(19) . . . . ?
Cd2 N9 C65 C66 -169.0(16) . . . . ?
Cd2 N9 C69 C68 173(2) . . . . ?
O1 C1 C2 N1 -161(2) . . . . ?
O1 C1 C2 C3 -32(3) . . . . ?
O2 C1 C2 N1 16(3) . . . . ?
O2 C1 C2 C3 145(2) . . . . ?
O3 C4 C12 C11 -171(2) . . . . ?
O3 C4 C12 C13 10(3) . . . . ?
O4 C5 C6 C7 -2(3) . . . . ?
O4 C5 C6 C11 -174.8(19) . . . . ?
O9 C21 C22 N3 173(3) . . . . ?
O9 C21 C22 C23 -60(4) . . . . ?
O10 C21 C22 N3 6(4) . . . . ?
O10 C21 C22 C23 133(3) . . . . ?
O11 C24 C32 C31 173(3) . . . . ?
O11 C24 C32 C33 -12(4) . . . . ?
O12 C25 C26 C27 4(4) . . . . ?
O12 C25 C26 C31 -171(2) . . . . ?
O17 C46 C54 C53 -175(3) . . . . ?
O17 C46 C54 C55 1(5) . . . . ?
O18 C47 C48 C49 3(4) . . . . ?
O18 C47 C48 C53 -178(2) . . . . ?
O21 C71 C72 C73 13(4) . . . . ?
O21 C71 C72 C77 -172(2) . . . . ?
O22 C70 C78 C77 -172(2) . . . . ?
O22 C70 C78 C79 10(3) . . . . ?
N1 C4 C12 C11 11(3) . . . . ?
N1 C4 C12 C13 -169(2) . . . . ?
N1 C5 C6 C7 178.4(16) . . . . ?
N1 C5 C6 C11 6(3) . . . . ?
N2 C19 C20 O7 32(3) . . . . ?
N2 C19 C20 O8 -153(2) . . . . ?
N3 C24 C32 C31 -2(4) . . . . ?
N3 C24 C32 C33 173(2) . . . . ?
N3 C25 C26 C27 -170(4) . . . . ?
N3 C25 C26 C31 15(4) . . . . ?
N4 C39 C40 O15 13(4) . . . . ?
N4 C39 C40 O16 -172(3) . . . . ?
N5 C41 C42 C43 -4(6) . . . . ?
N6 C43 C44 C45 180(2) . . . . ?
N6 C46 C54 C53 7(4) . . . . ?
N6 C46 C54 C55 -177(3) . . . . ?
N6 C47 C48 C49 180(2) . . . . ?
N6 C47 C48 C53 -1(3) . . . . ?
N7 C62 C63 C64 -176(3) . . . . ?
N8 C60 C61 C62 0(9) . . . . ?
N9 C65 C66 C67 -1(4) . . . . ?
N10 C67 C68 C69 -176(2) . . . . ?
N10 C70 C78 C77 2(3) . . . . ?
N10 C70 C78 C79 -175.1(18) . . . . ?
N10 C71 C72 C73 -174(2) . . . . ?
N10 C71 C72 C77 1(3) . . . . ?
N11 C86 C87 C88 179(2) . . . . ?
N12 C84 C85 C86 1(3) . . . . ?
C2 N1 C4 O3 -3(3) . . . . ?
C2 N1 C4 C12 176.3(17) . . . . ?
C2 N1 C5 O4 -3(3) . . . . ?
C2 N1 C5 C6 176.2(15) . . . . ?
C4 N1 C2 C1 71(2) . . . . ?
C4 N1 C2 C3 -61(2) . . . . ?
C4 N1 C5 O4 -173.5(18) . . . . ?
C4 N1 C5 C6 6(3) . . . . ?
C4 C12 C13 C14 179.0(19) . . . . ?
C5 N1 C2 C1 -100.5(19) . . . . ?
C5 N1 C2 C3 127.9(18) . . . . ?
C5 N1 C4 O3 167.5(19) . . . . ?
C5 N1 C4 C12 -14(3) . . . . ?
C5 C6 C7 C8 -177.9(16) . . . . ?
C5 C6 C11 C10 169.3(19) . . . . ?
C5 C6 C11 C12 -8(3) . . . . ?
C6 C7 C8 C9 8(3) . . . . ?
C6 C11 C12 C4 0(3) . . . . ?
C6 C11 C12 C13 180(2) . . . . ?
C7 C6 C11 C10 -3(3) . . . . ?
C7 C6 C11 C12 179.4(19) . . . . ?
C7 C8 C9 C10 -4(3) . . . . ?
C7 C8 C9 C17 177.0(19) . . . . ?
C8 C9 C10 C11 -3(3) . . . . ?
C8 C9 C10 C15 -174(2) . . . . ?
C8 C9 C17 O6 -4(3) . . . . ?
C8 C9 C17 N2 -175(2) . . . . ?
C9 C10 C11 C6 7(3) . . . . ?
C9 C10 C11 C12 -175(2) . . . . ?
C9 C10 C15 C14 176(2) . . . . ?
C9 C10 C15 C16 -8(3) . . . . ?
C10 C9 C17 O6 177(2) . . . . ?
C10 C9 C17 N2 6(3) . . . . ?
C10 C11 C12 C4 -178(2) . . . . ?
C10 C11 C12 C13 2(3) . . . . ?
C10 C15 C16 O5 -176(2) . . . . ?
C10 C15 C16 N2 2(3) . . . . ?
C11 C6 C7 C8 -5(3) . . . . ?
C11 C10 C15 C14 5(4) . . . . ?
C11 C10 C15 C16 -179(2) . . . . ?
C11 C12 C13 C14 -1(3) . . . . ?
C12 C13 C14 C15 2(3) . . . . ?
C13 C14 C15 C10 -4(3) . . . . ?
C13 C14 C15 C16 -179(2) . . . . ?
C14 C15 C16 O5 0(4) . . . . ?
C14 C15 C16 N2 178(2) . . . . ?
C15 C10 C11 C6 178(2) . . . . ?
C15 C10 C11 C12 -4(3) . . . . ?
C16 N2 C17 O6 175(2) . . . . ?
C16 N2 C17 C9 -13(3) . . . . ?
C16 N2 C19 C18 110(2) . . . . ?
C16 N2 C19 C20 -118(2) . . . . ?
C17 N2 C16 O5 -172(2) . . . . ?
C17 N2 C16 C15 9(3) . . . . ?
C17 N2 C19 C18 -73(3) . . . . ?
C17 N2 C19 C20 59(3) . . . . ?
C17 C9 C10 C11 176(2) . . . . ?
C17 C9 C10 C15 5(3) . . . . ?
C18 C19 C20 O7 159(2) . . . . ?
C18 C19 C20 O8 -26(3) . . . . ?
C19 N2 C16 O5 4(3) . . . . ?
C19 N2 C16 C15 -174.2(19) . . . . ?
C19 N2 C17 O6 -1(3) . . . . ?
C19 N2 C17 C9 170.2(19) . . . . ?
C22 N3 C24 O11 9(4) . . . . ?
C22 N3 C24 C32 -176(2) . . . . ?
C22 N3 C25 O12 -2(5) . . . . ?
C22 N3 C25 C26 170(2) . . . . ?
C24 N3 C22 C21 -93(3) . . . . ?
C24 N3 C22 C23 142(3) . . . . ?
C24 N3 C25 O12 168(3) . . . . ?
C24 N3 C25 C26 -20(5) . . . . ?
C24 C32 C33 C34 -173(2) . . . . ?
C25 N3 C22 C21 79(4) . . . . ?
C25 N3 C22 C23 -47(4) . . . . ?
C25 N3 C24 O11 -162(3) . . . . ?
C25 N3 C24 C32 13(4) . . . . ?
C25 C26 C27 C28 -180(3) . . . . ?
C25 C26 C31 C30 -177(2) . . . . ?
C25 C26 C31 C32 -6(3) . . . . ?
C26 C27 C28 C29 4(6) . . . . ?
C26 C31 C32 C24 0(4) . . . . ?
C26 C31 C32 C33 -175(2) . . . . ?
C27 C26 C31 C30 9(4) . . . . ?
C27 C26 C31 C32 179(3) . . . . ?
C27 C28 C29 C30 -7(5) . . . . ?
C27 C28 C29 C37 177(4) . . . . ?
C28 C29 C30 C31 10(3) . . . . ?
C28 C29 C30 C35 -173(3) . . . . ?
C28 C29 C37 O14 -16(4) . . . . ?
C28 C29 C37 N4 166(3) . . . . ?
C29 C30 C31 C26 -10(3) . . . . ?
C29 C30 C31 C32 180(2) . . . . ?
C29 C30 C35 C34 -173(2) . . . . ?
C29 C30 C35 C36 2(3) . . . . ?
C30 C29 C37 O14 168(2) . . . . ?
C30 C29 C37 N4 -11(3) . . . . ?
C30 C31 C32 C24 170(2) . . . . ?
C30 C31 C32 C33 -5(3) . . . . ?
C30 C35 C36 O13 176(2) . . . . ?
C30 C35 C36 N4 -1(3) . . . . ?
C31 C26 C27 C28 -5(6) . . . . ?
C31 C30 C35 C34 4(3) . . . . ?
C31 C30 C35 C36 179.5(19) . . . . ?
C31 C32 C33 C34 2(3) . . . . ?
C32 C33 C34 C35 4(3) . . . . ?
C33 C34 C35 C30 -7(3) . . . . ?
C33 C34 C35 C36 177.4(19) . . . . ?
C34 C35 C36 O13 -9(3) . . . . ?
C34 C35 C36 N4 174(2) . . . . ?
C35 C30 C31 C26 172(2) . . . . ?
C35 C30 C31 C32 2(3) . . . . ?
C36 N4 C37 O14 -165(2) . . . . ?
C36 N4 C37 C29 14(4) . . . . ?
C36 N4 C39 C38 -57(3) . . . . ?
C36 N4 C39 C40 67(3) . . . . ?
C37 N4 C36 O13 175(2) . . . . ?
C37 N4 C36 C35 -8(3) . . . . ?
C37 N4 C39 C38 129(3) . . . . ?
C37 N4 C39 C40 -108(3) . . . . ?
C37 C29 C30 C31 -173.8(18) . . . . ?
C37 C29 C30 C35 4(3) . . . . ?
C38 C39 C40 O15 140(3) . . . . ?
C38 C39 C40 O16 -44(4) . . . . ?
C39 N4 C36 O13 2(3) . . . . ?
C39 N4 C36 C35 178.6(18) . . . . ?
C39 N4 C37 O14 9(3) . . . . ?
C39 N4 C37 C29 -172.9(18) . . . . ?
C41 N5 C45 C44 2(4) . . . . ?
C41 C42 C43 N6 -175(3) . . . . ?
C41 C42 C43 C44 1(5) . . . . ?
C42 C43 C44 C45 4(4) . . . . ?
C43 N6 C46 O17 0(4) . . . . ?
C43 N6 C46 C54 179(2) . . . . ?
C43 N6 C47 O18 -4(3) . . . . ?
C43 N6 C47 C48 179(2) . . . . ?
C43 C44 C45 N5 -5(4) . . . . ?
C45 N5 C41 C42 2(5) . . . . ?
C46 N6 C43 C42 105(3) . . . . ?
C46 N6 C43 C44 -70(3) . . . . ?
C46 N6 C47 O18 -178(2) . . . . ?
C46 N6 C47 C48 5(3) . . . . ?
C46 C54 C55 C56 -174(3) . . . . ?
C47 N6 C43 C42 -69(4) . . . . ?
C47 N6 C43 C44 116(3) . . . . ?
C47 N6 C46 O17 173(3) . . . . ?
C47 N6 C46 C54 -8(4) . . . . ?
C47 C48 C49 C50 179(3) . . . . ?
C47 C48 C53 C52 -178.3(19) . . . . ?
C47 C48 C53 C54 0(4) . . . . ?
C48 C49 C50 C51 2(4) . . . . ?
C48 C53 C54 C46 -3(4) . . . . ?
C48 C53 C54 C55 -179(3) . . . . ?
C49 C48 C53 C52 1(3) . . . . ?
C49 C48 C53 C54 179(3) . . . . ?
C49 C50 C51 C52 -3(4) . . . . ?
C49 C50 C51 C59 178(3) . . . . ?
C50 C51 C52 C53 4(3) . . . . ?
C50 C51 C52 C57 -177(2) . . . . ?
C50 C51 C59 O20 -9(4) . . . . ?
C50 C51 C59 N7 175(2) . . . . ?
C51 C52 C53 C48 -2(3) . . . . ?
C51 C52 C53 C54 179(3) . . . . ?
C51 C52 C57 C56 180(2) . . . . ?
C51 C52 C57 C58 3(4) . . . . ?
C52 C51 C59 O20 173(2) . . . . ?
C52 C51 C59 N7 -3(4) . . . . ?
C52 C53 C54 C46 175(2) . . . . ?
C52 C53 C54 C55 -1(4) . . . . ?
C52 C57 C58 O19 177(3) . . . . ?
C52 C57 C58 N7 -6(4) . . . . ?
C53 C48 C49 C50 0(4) . . . . ?
C53 C52 C57 C56 -1(3) . . . . ?
C53 C52 C57 C58 -177.7(19) . . . . ?
C53 C54 C55 C56 3(4) . . . . ?
C54 C55 C56 C57 -4(5) . . . . ?
C55 C56 C57 C52 3(4) . . . . ?
C55 C56 C57 C58 180(3) . . . . ?
C56 C57 C58 O19 0(4) . . . . ?
C56 C57 C58 N7 178(2) . . . . ?
C57 C52 C53 C48 178(3) . . . . ?
C57 C52 C53 C54 0(3) . . . . ?
C58 N7 C59 O20 -175(2) . . . . ?
C58 N7 C59 C51 0(4) . . . . ?
C58 N7 C62 C61 80(4) . . . . ?
C58 N7 C62 C63 -99(3) . . . . ?
C59 N7 C58 O19 -178(3) . . . . ?
C59 N7 C58 C57 4(4) . . . . ?
C59 N7 C62 C61 -97(4) . . . . ?
C59 N7 C62 C63 84(4) . . . . ?
C59 C51 C52 C53 -177.9(18) . . . . ?
C59 C51 C52 C57 1(3) . . . . ?
C60 N8 C64 C63 11(6) . . . . ?
C60 C61 C62 N7 -179(4) . . . . ?
C60 C61 C62 C63 0(6) . . . . ?
C61 C62 C63 C64 5(5) . . . . ?
C62 N7 C58 O19 5(4) . . . . ?
C62 N7 C58 C57 -173(2) . . . . ?
C62 N7 C59 O20 1(4) . . . . ?
C62 N7 C59 C51 177(2) . . . . ?
C62 C63 C64 N8 -11(5) . . . . ?
C64 N8 C60 C61 -5(9) . . . . ?
C65 N9 C69 C68 3(4) . . . . ?
C65 C66 C67 N10 -180(2) . . . . ?
C65 C66 C67 C68 -3(3) . . . . ?
C66 C67 C68 C69 8(4) . . . . ?
C67 N10 C70 O22 -1(3) . . . . ?
C67 N10 C70 C78 -175.9(19) . . . . ?
C67 N10 C71 O21 -12(3) . . . . ?
C67 N10 C71 C72 174.4(19) . . . . ?
C67 C68 C69 N9 -9(4) . . . . ?
C69 N9 C65 C66 2(3) . . . . ?
C70 N10 C67 C66 -55(3) . . . . ?
C70 N10 C67 C68 129(3) . . . . ?
C70 N10 C71 O21 174.4(19) . . . . ?
C70 N10 C71 C72 1(3) . . . . ?
C70 C78 C79 C80 -177(2) . . . . ?
C71 N10 C67 C66 131(2) . . . . ?
C71 N10 C67 C68 -45(3) . . . . ?
C71 N10 C70 O22 172(2) . . . . ?
C71 N10 C70 C78 -3(3) . . . . ?
C71 C72 C73 C74 -177(2) . . . . ?
C71 C72 C77 C76 178.6(16) . . . . ?
C71 C72 C77 C78 -1(3) . . . . ?
C72 C73 C74 C75 -5(4) . . . . ?
C72 C77 C78 C70 0(3) . . . . ?
C72 C77 C78 C79 177.1(19) . . . . ?
C73 C72 C77 C76 -6(3) . . . . ?
C73 C72 C77 C78 174(2) . . . . ?
C73 C74 C75 C76 2(4) . . . . ?
C73 C74 C75 C83 177(2) . . . . ?
C74 C75 C76 C77 -1(3) . . . . ?
C74 C75 C76 C81 179(2) . . . . ?
C74 C75 C83 O23 3(4) . . . . ?
C74 C75 C83 N11 -180(2) . . . . ?
C75 C76 C77 C72 3(2) . . . . ?
C75 C76 C77 C78 -177(2) . . . . ?
C75 C76 C81 C80 175(2) . . . . ?
C75 C76 C81 C82 2(3) . . . . ?
C76 C75 C83 O23 178(2) . . . . ?
C76 C75 C83 N11 -5(3) . . . . ?
C76 C77 C78 C70 179.7(15) . . . . ?
C76 C77 C78 C79 -3(2) . . . . ?
C76 C81 C82 O24 179(2) . . . . ?
C76 C81 C82 N11 -9(3) . . . . ?
C77 C72 C73 C74 7(4) . . . . ?
C77 C76 C81 C80 -5(3) . . . . ?
C77 C76 C81 C82 -177.5(16) . . . . ?
C77 C78 C79 C80 6(3) . . . . ?
C78 C79 C80 C81 -8(3) . . . . ?
C79 C80 C81 C76 7(3) . . . . ?
C79 C80 C81 C82 180(2) . . . . ?
C80 C81 C82 O24 7(4) . . . . ?
C80 C81 C82 N11 179(2) . . . . ?
C81 C76 C77 C72 -177(3) . . . . ?
C81 C76 C77 C78 2(2) . . . . ?
C82 N11 C83 O23 176(2) . . . . ?
C82 N11 C83 C75 -2(4) . . . . ?
C82 N11 C86 C85 -118(2) . . . . ?
C82 N11 C86 C87 62(3) . . . . ?
C83 N11 C82 O24 -179(2) . . . . ?
C83 N11 C82 C81 9(4) . . . . ?
C83 N11 C86 C85 59(3) . . . . ?
C83 N11 C86 C87 -120(2) . . . . ?
C83 C75 C76 C77 -175.6(18) . . . . ?
C83 C75 C76 C81 5(3) . . . . ?
C84 N12 C88 C87 2(4) . . . . ?
C84 C85 C86 N11 -178.6(19) . . . . ?
C84 C85 C86 C87 1(4) . . . . ?
C85 C86 C87 C88 -1(4) . . . . ?
C86 N11 C82 O24 -2(4) . . . . ?
C86 N11 C82 C81 -175(2) . . . . ?
C86 N11 C83 O23 -2(4) . . . . ?
C86 N11 C83 C75 -179(2) . . . . ?
C86 C87 C88 N12 -1(4) . . . . ?
C88 N12 C84 C85 -2(4) . . . . ?
C90 N13 C89 O27 -2(5) . . . . ?
C91 N13 C89 O27 170(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT027_8                   
;
PROBLEM: _diffrn_reflns_theta_full value (too) Low ......      23.00 Degree
RESPONSE:The crystals were of poor quality, and despite using synchrotron 
radiation, complete diffraction to high angle was not able to be obtained. 
;
# end Validation Reply Form
####################################################################### 
# 
# 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 1537525'
_audit_update_record             
;
2017-03-13 deposited with the CCDC.
2017-03-28 downloaded from the CCDC.
;
_audit_creation_date             2017-03-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C102 H88 Mn4 N14 O38, C3 H7 N O'
_chemical_formula_sum            'C105 H95 Mn4 N15 O39'
_chemical_formula_weight         2410.71
_chemical_absolute_configuration syn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.3480 0.7330 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0070 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0120 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   18.324(4)
_cell_length_b                   23.774(5)
_cell_length_c                   14.040(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6116(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    102704
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.909
_cell_measurement_theta_min      1.684
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.487
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2484
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            102704
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.912
_diffrn_reflns_theta_min         1.685
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_source                   'MX1 beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.832
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                13071
_reflns_number_total             14521
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.013
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 
;
 Flack x determined using 5453 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.000  0.000  0.131       396        89 ' '
   2  0.256  0.740  0.028        17         3 ' '
   3  0.244  0.240 -0.028        17         3 ' '
   4  0.500  0.500 -0.131       395        89 ' '
   5  0.756  0.760 -0.028        17         3 ' '
   6  0.744  0.260  0.028        17         3 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details                           The solvent assigned from the microanalysis which was not present in the crystal structure (1 DMF and 5.5 H2O molecules) accounts for 95 e- per formula unit.   
;
_refine_ls_abs_structure_Flack   0.033(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         14521
_refine_ls_number_restraints     86
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0581
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1214P)²+3.6823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1671
_refine_ls_wR_factor_ref         0.1768
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N8-C54 = N8-C53
 1.44 with sigma of 0.02
 N9-C55
 1.32 with sigma of 0.01
 O20-C55
 1.23 with sigma of 0.01
 O18B-H18A = O18B-H18B
 0.84 with sigma of 0.02
 O19-H19A = O19-H19B
 0.84 with sigma of 0.02
 H18A-H18B
 1.38 with sigma of 0.04
 H19A-H19B
 1.38 with sigma of 0.04
 H19B-Mn1
 2.5 with sigma of 0.04
 H45-H19B
 2.1 with sigma of 0.04
 Mn2-H18A \\sim Mn2-H18B
 with sigma of 0.02
 Mn1-H19A \\sim Mn1-H19B
 with sigma of 0.02
3. Restrained planarity
 O19, N8, C52, C53, C54
 with sigma of 0.1
4. Rigid bond restraints
 O18A, N7, C49, C50, C51
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O19, N8, C52, C53, C54
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
Uanis(C53) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C42) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O18A) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O20) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O18B) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
6. Rigid body (RIGU) restrains
 O20, N9, C55, C56, C57
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Fixed Sof: O18A(0.5) O18B(0.5) H18A(0.5) H18B(0.5) H19A(0.5) H19B(0.5)
 N7(0.5) N8(0.5) C49(0.5) H49(0.5) C50(0.5) H50A(0.5) H50B(0.5) H50C(0.5)
 C51(0.5) H51A(0.5) H51B(0.5) H51C(0.5) C52(0.5) H52(0.5) C53(0.5) H53A(0.5)
 H53B(0.5) H53C(0.5) C54(0.5) H54A(0.5) H54B(0.5) H54C(0.5) O20(0.5) N9(0.5)
 C55(0.5) H55(0.5) C56(0.5) H56A(0.5) H56B(0.5) H56C(0.5) C57(0.5) H57A(0.5)
 H57B(0.5) H57C(0.5)
8.a Ternary CH refined with riding coordinates:
 C2(H2), C12(H12), C22(H22), C32(H32)
8.b Me refined with riding coordinates:
 C50(H50A,H50B,H50C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C56(H56A,H56B,
 H56C), C57(H57A,H57B,H57C)
8.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C10(H10), C16(H16), C20(H20), C26(H26), C30(H30), C36(H36), C40(H40),
 C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C49(H49), C52(H52), C55(H55)
8.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C13(H13A,H13B,H13C), C23(H23A,H23B,H23C), C33(H33A,H33B,
 H33C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C51(H51A,H51B,H51C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.35687(4) 0.74627(3) 0.74633(5) 0.03351(17) Uani 1 1 d D . . . .
Mn2 Mn 0.27969(4) 0.67163(3) 0.50978(5) 0.03336(17) Uani 1 1 d D . . . .
O1 O 0.3607(2) 0.80424(14) 0.6300(2) 0.0379(7) Uani 1 1 d . . . . .
O2 O 0.3598(2) 0.73424(13) 0.5249(2) 0.0376(7) Uani 1 1 d . . . . .
O3 O 0.2864(2) 0.93551(16) 0.4734(3) 0.0468(9) Uani 1 1 d . . . . .
O4 O 0.4878(2) 0.82363(13) 0.4858(3) 0.0402(7) Uani 1 1 d . . . . .
O5 O 0.4067(2) 0.80823(15) 0.8429(2) 0.0394(8) Uani 1 1 d . . . . .
O6 O 0.3836(3) 0.72554(16) 0.9086(3) 0.0473(9) Uani 1 1 d . . . . .
O7 O 0.3427(2) 0.87187(16) 1.0037(3) 0.0479(9) Uani 1 1 d . . . . .
O8 O 0.5863(3) 0.83678(16) 0.9817(3) 0.0487(9) Uani 1 1 d . . . . .
O9 O 0.3080(3) 0.6630(2) 0.3306(4) 0.0689(14) Uani 1 1 d . . . . .
O10 O 0.2237(3) 0.6189(2) 0.4105(3) 0.0583(11) Uani 1 1 d . . . . .
O11 O 0.1265(3) 0.64701(17) 0.2506(3) 0.0537(10) Uani 1 1 d . . . . .
O12 O 0.2264(2) 0.47199(18) 0.2611(4) 0.0536(10) Uani 1 1 d . . . . .
O13 O 0.2149(2) 0.63530(17) 0.6231(2) 0.0420(8) Uani 1 1 d . . . . .
O14 O 0.3051(2) 0.67129(17) 0.7065(3) 0.0463(9) Uani 1 1 d . . . . .
O15 O 0.0515(2) 0.67188(15) 0.7676(3) 0.0430(8) Uani 1 1 d . . . . .
O16 O 0.2246(2) 0.53532(16) 0.7644(3) 0.0435(8) Uani 1 1 d . . . . .
O17 O 0.2485(2) 0.77537(16) 0.7920(3) 0.0440(8) Uani 1 1 d . . . . .
O18A O 0.2079(4) 0.7463(3) 0.5395(7) 0.0394(15) Uani 0.5 1 d . U P A 1
O18B O 0.1989(7) 0.7355(6) 0.4821(11) 0.081(4) Uani 0.5 1 d D U P A -1
H18A H 0.169(8) 0.732(8) 0.435(10) 0.122 Uiso 0.5 1 d DR . P B -1
H18B H 0.177(9) 0.753(10) 0.527(6) 0.122 Uiso 0.5 1 d DR . P C -1
O19 O 0.4661(3) 0.7136(2) 0.7175(4) 0.0703(14) Uani 1 1 d D U . . .
H19A H 0.481(5) 0.734(4) 0.674(7) 0.105 Uiso 0.5 1 d DR . P D 2
H19B H 0.459(3) 0.6797(12) 0.710(4) 0.105 Uiso 0.5 1 d DR . P E 2
N1 N 0.3869(2) 0.87932(15) 0.4781(3) 0.0289(7) Uani 1 1 d . . . . .
N2 N 0.4650(3) 0.85391(17) 1.0000(3) 0.0380(9) Uani 1 1 d . . . . .
N3 N 0.1762(2) 0.55954(18) 0.2573(3) 0.0374(8) Uani 1 1 d . . . . .
N4 N 0.1387(2) 0.60322(17) 0.7793(3) 0.0341(8) Uani 1 1 d . . . . .
N5 N 0.3644(3) 0.60512(19) 0.5272(4) 0.0429(9) Uani 1 1 d . . . . .
N6 N 0.1741(3) 0.8351(2) 0.8714(5) 0.0609(14) Uani 1 1 d . . . . .
N7 N 0.1142(4) 0.7955(3) 0.6010(7) 0.0343(16) Uani 0.5 1 d . U P A 1
N8 N 0.5936(7) 0.7192(5) 0.7453(10) 0.071(3) Uani 0.5 1 d D U P F 1
C1 C 0.3560(3) 0.78583(18) 0.5476(3) 0.0314(8) Uani 1 1 d . . . . .
C2 C 0.3411(3) 0.82853(19) 0.4684(3) 0.0357(10) Uani 1 1 d . . . . .
H2 H 0.289663 0.841360 0.477942 0.043 Uiso 1 1 calc R . . . .
C3 C 0.3443(4) 0.8046(2) 0.3674(4) 0.0503(15) Uani 1 1 d . . . . .
H3A H 0.321518 0.831138 0.323021 0.076 Uiso 1 1 calc GR . . . .
H3B H 0.318182 0.768665 0.365243 0.076 Uiso 1 1 calc GR . . . .
H3C H 0.395374 0.798668 0.349063 0.076 Uiso 1 1 calc GR . . . .
C4 C 0.3533(3) 0.93191(18) 0.4788(3) 0.0308(8) Uani 1 1 d . . . . .
C5 C 0.4627(2) 0.87116(17) 0.4841(3) 0.0286(8) Uani 1 1 d . . . . .
C6 C 0.5848(3) 0.91664(19) 0.4841(4) 0.0349(9) Uani 1 1 d . . . . .
H6 H 0.606267 0.880268 0.484654 0.042 Uiso 1 1 calc R . . . .
C7 C 0.5094(2) 0.92240(17) 0.4848(3) 0.0267(8) Uani 1 1 d . . . . .
C8 C 0.4777(2) 0.97562(17) 0.4848(3) 0.0243(7) Uani 1 1 d . . . . .
C9 C 0.4004(2) 0.98210(18) 0.4829(3) 0.0275(8) Uani 1 1 d . . . . .
C10 C 0.3706(3) 1.03509(19) 0.4826(4) 0.0352(9) Uani 1 1 d . . . . .
H10 H 0.319048 1.039263 0.481349 0.042 Uiso 1 1 calc R . . . .
C11 C 0.4092(3) 0.7750(2) 0.9134(4) 0.0387(11) Uani 1 1 d . . . . .
C12 C 0.4504(4) 0.7924(2) 1.0024(4) 0.0457(13) Uani 1 1 d . . . . .
H12 H 0.499105 0.773603 0.998515 0.055 Uiso 1 1 calc R . . . .
C13 C 0.4162(5) 0.7730(3) 1.0962(4) 0.067(2) Uani 1 1 d . . . . .
H13A H 0.447696 0.784146 1.149383 0.100 Uiso 1 1 calc GR . . . .
H13B H 0.411023 0.731944 1.095642 0.100 Uiso 1 1 calc GR . . . .
H13C H 0.368084 0.790366 1.103716 0.100 Uiso 1 1 calc GR . . . .
C14 C 0.4045(3) 0.8903(2) 0.9975(3) 0.0378(10) Uani 1 1 d . . . . .
C15 C 0.5368(3) 0.8710(2) 0.9886(3) 0.0375(10) Uani 1 1 d . . . . .
C16 C 0.6224(3) 0.9526(2) 0.9848(3) 0.0362(10) Uani 1 1 d . . . . .
H16 H 0.661827 0.926724 0.981608 0.043 Uiso 1 1 calc R . . . .
C17 C 0.5511(3) 0.93246(18) 0.9868(3) 0.0325(9) Uani 1 1 d . . . . .
C18 C 0.4928(3) 0.97091(18) 0.9878(3) 0.0310(9) Uani 1 1 d . . . . .
C19 C 0.4199(3) 0.95171(19) 0.9895(3) 0.0329(9) Uani 1 1 d . . . . .
C20 C 0.3631(3) 0.9898(2) 0.9873(3) 0.0364(9) Uani 1 1 d . . . . .
H20 H 0.314031 0.976794 0.987474 0.044 Uiso 1 1 calc R . . . .
C21 C 0.2610(3) 0.6269(3) 0.3342(4) 0.0493(13) Uani 1 1 d . . . . .
C22 C 0.2502(3) 0.5853(3) 0.2537(4) 0.0468(12) Uani 1 1 d . . . . .
H22 H 0.285611 0.553996 0.265198 0.056 Uiso 1 1 calc R . . . .
C23 C 0.2675(4) 0.6084(4) 0.1554(5) 0.074(2) Uani 1 1 d . . . . .
H23A H 0.269265 0.577475 0.109339 0.111 Uiso 1 1 calc GR . . . .
H23B H 0.314857 0.627564 0.156860 0.111 Uiso 1 1 calc GR . . . .
H23C H 0.229510 0.635233 0.136454 0.111 Uiso 1 1 calc GR . . . .
C24 C 0.1166(3) 0.5961(2) 0.2574(3) 0.0362(9) Uani 1 1 d . . . . .
C25 C 0.1713(3) 0.5014(2) 0.2615(4) 0.0390(10) Uani 1 1 d . . . . .
C26 C 0.0878(3) 0.4190(2) 0.2689(3) 0.0371(10) Uani 1 1 d . . . . .
H26 H 0.129276 0.395146 0.272432 0.045 Uiso 1 1 calc R . . . .
C27 C 0.0973(3) 0.47656(19) 0.2651(3) 0.0317(9) Uani 1 1 d . . . . .
C28 C 0.0354(3) 0.51171(18) 0.2645(3) 0.0293(8) Uani 1 1 d . . . . .
C29 C 0.0435(3) 0.57098(19) 0.2639(3) 0.0328(9) Uani 1 1 d . . . . .
C30 C -0.0178(3) 0.6047(2) 0.2677(3) 0.0381(10) Uani 1 1 d . . . . .
H30 H -0.012497 0.644449 0.269495 0.046 Uiso 1 1 calc R . . . .
C31 C 0.2423(3) 0.65032(19) 0.7001(3) 0.0351(10) Uani 1 1 d . . . . .
C32 C 0.1960(3) 0.6470(2) 0.7895(3) 0.0385(11) Uani 1 1 d . . . . .
H32 H 0.169937 0.683849 0.794661 0.046 Uiso 1 1 calc R . . . .
C33 C 0.2397(4) 0.6399(3) 0.8832(4) 0.0511(15) Uani 1 1 d . . . . .
H33A H 0.206793 0.644538 0.937672 0.077 Uiso 1 1 calc GR . . . .
H33B H 0.278310 0.668333 0.886128 0.077 Uiso 1 1 calc GR . . . .
H33C H 0.261505 0.602279 0.885014 0.077 Uiso 1 1 calc GR . . . .
C34 C 0.0665(3) 0.62211(19) 0.7703(3) 0.0322(9) Uani 1 1 d . . . . .
C35 C 0.1602(3) 0.5473(2) 0.7690(3) 0.0351(10) Uani 1 1 d . . . . .
C36 C 0.1195(3) 0.4476(2) 0.7661(3) 0.0351(9) Uani 1 1 d . . . . .
H36 H 0.169348 0.436554 0.765676 0.042 Uiso 1 1 calc R . . . .
C37 C 0.1015(3) 0.50374(19) 0.7662(3) 0.0318(9) Uani 1 1 d . . . . .
C38 C 0.0278(3) 0.52033(17) 0.7657(3) 0.0276(8) Uani 1 1 d . . . . .
C39 C 0.0087(3) 0.57793(18) 0.7663(3) 0.0303(9) Uani 1 1 d . . . . .
C40 C -0.0640(3) 0.59360(19) 0.7665(3) 0.0325(9) Uani 1 1 d . . . . .
H40 H -0.076706 0.632343 0.766809 0.039 Uiso 1 1 calc R . . . .
C41 C 0.3500(4) 0.5511(3) 0.5144(11) 0.106(4) Uani 1 1 d . . . . .
H41 H 0.300957 0.540864 0.500966 0.127 Uiso 1 1 calc R . . . .
C42 C 0.4009(4) 0.5086(3) 0.5190(9) 0.089(3) Uani 1 1 d . U . . .
H42 H 0.387223 0.470747 0.506845 0.107 Uiso 1 1 calc R . . . .
C43 C 0.4707(3) 0.5217(2) 0.5412(5) 0.0500(13) Uani 1 1 d . . . . .
C44 C 0.4874(4) 0.5774(3) 0.5603(7) 0.072(2) Uani 1 1 d . . . . .
H44 H 0.535621 0.588218 0.577035 0.086 Uiso 1 1 calc R . . . .
C45 C 0.4318(4) 0.6169(3) 0.5545(6) 0.0640(19) Uani 1 1 d . . . . .
H45 H 0.442814 0.654721 0.571123 0.077 Uiso 1 1 calc DR . . . .
C46 C 0.2353(4) 0.8222(3) 0.8285(5) 0.0546(14) Uani 1 1 d . . . . .
H46 H 0.272101 0.850293 0.824876 0.066 Uiso 1 1 calc R . . . .
C47 C 0.1627(6) 0.8894(4) 0.9135(9) 0.092(3) Uani 1 1 d . . . . .
H47A H 0.153372 0.885048 0.981804 0.138 Uiso 1 1 calc GR . . . .
H47B H 0.120569 0.907541 0.883271 0.138 Uiso 1 1 calc GR . . . .
H47C H 0.206183 0.912697 0.904025 0.138 Uiso 1 1 calc GR . . . .
C48 C 0.1151(5) 0.7950(4) 0.8796(9) 0.091(3) Uani 1 1 d . . . . .
H48A H 0.069857 0.812018 0.856298 0.136 Uiso 1 1 calc GR . . . .
H48B H 0.109127 0.784177 0.946537 0.136 Uiso 1 1 calc GR . . . .
H48C H 0.126490 0.761512 0.841629 0.136 Uiso 1 1 calc GR . . . .
C49 C 0.1453(5) 0.7476(4) 0.5734(8) 0.0361(18) Uani 0.5 1 d . U P A 1
H49 H 0.118784 0.713469 0.579805 0.043 Uiso 0.5 1 calc R . P A 1
C50 C 0.1563(6) 0.8442(4) 0.6111(9) 0.043(2) Uani 0.5 1 d . U P A 1
H50A H 0.125114 0.875360 0.631752 0.065 Uiso 0.5 1 calc R . P A 1
H50B H 0.194533 0.837746 0.658716 0.065 Uiso 0.5 1 calc R . P A 1
H50C H 0.178907 0.853627 0.549843 0.065 Uiso 0.5 1 calc R . P A 1
C51 C 0.0397(5) 0.7951(4) 0.6305(10) 0.044(2) Uani 0.5 1 d . U P A 1
H51A H 0.008570 0.805967 0.576810 0.066 Uiso 0.5 1 calc GR . P A 1
H51B H 0.033043 0.821814 0.682886 0.066 Uiso 0.5 1 calc GR . P A 1
H51C H 0.026441 0.757235 0.651902 0.066 Uiso 0.5 1 calc GR . P A 1
C52 C 0.5222(9) 0.7170(7) 0.7716(10) 0.072(4) Uani 0.5 1 d . U P F 1
H52 H 0.512889 0.718131 0.838135 0.086 Uiso 0.5 1 calc R . P F 1
C53 C 0.6109(14) 0.7304(11) 0.6462(13) 0.108(7) Uani 0.5 1 d D U P F 1
H53A H 0.664045 0.730723 0.637878 0.161 Uiso 0.5 1 calc R . P F 1
H53B H 0.589599 0.700961 0.606060 0.161 Uiso 0.5 1 calc R . P F 1
H53C H 0.590903 0.767027 0.627842 0.161 Uiso 0.5 1 calc R . P F 1
C54 C 0.6576(11) 0.7224(9) 0.8125(16) 0.099(6) Uani 0.5 1 d D U P F 1
H54A H 0.703021 0.723485 0.775766 0.148 Uiso 0.5 1 calc R . P F 1
H54B H 0.653634 0.756441 0.851419 0.148 Uiso 0.5 1 calc R . P F 1
H54C H 0.657653 0.689215 0.853990 0.148 Uiso 0.5 1 calc R . P F 1
O20 O 0.1322(12) 0.8971(11) 0.6641(19) 0.164(8) Uani 0.5 1 d D U P A -1
N9 N 0.0301(9) 0.9483(6) 0.724(2) 0.118(9) Uani 0.5 1 d D U P A -1
C55 C 0.0651(14) 0.9033(10) 0.685(2) 0.133(9) Uani 0.5 1 d D U P A -1
H55 H 0.034861 0.871909 0.670832 0.160 Uiso 0.5 1 calc R . P A -1
C56 C -0.0425(9) 0.9558(8) 0.738(2) 0.095(7) Uani 0.5 1 d . U P A -1
H56A H -0.068397 0.920761 0.723384 0.142 Uiso 0.5 1 calc R . P A -1
H56B H -0.051558 0.966586 0.803934 0.142 Uiso 0.5 1 calc R . P A -1
H56C H -0.060050 0.985665 0.695188 0.142 Uiso 0.5 1 calc R . P A -1
C57 C 0.0711(10) 0.9929(8) 0.741(3) 0.122(10) Uani 0.5 1 d . U P A -1
H57A H 0.122387 0.983557 0.729598 0.183 Uiso 0.5 1 calc R . P A -1
H57B H 0.056337 1.023673 0.698828 0.183 Uiso 0.5 1 calc R . P A -1
H57C H 0.064829 1.004593 0.807574 0.183 Uiso 0.5 1 calc R . 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 O1 2.138(3) . ?
Mn1 O5 2.200(3) . ?
Mn1 O6 2.382(4) . ?
Mn1 O14 2.095(3) . ?
Mn1 O17 2.198(4) . ?
Mn1 O19 2.184(6) . ?
Mn1 C11 2.625(5) . ?
Mn2 O2 2.101(3) . ?
Mn2 O10 2.138(4) . ?
Mn2 O13 2.165(4) . ?
Mn2 O18A 2.248(7) . ?
Mn2 O18B 2.156(12) . ?
Mn2 N5 2.230(5) . ?
O1 C1 1.240(6) . ?
O2 C1 1.269(5) . ?
O3 C4 1.231(6) . ?
O4 C5 1.220(5) . ?
O5 C11 1.268(6) . ?
O6 C11 1.267(6) . ?
O7 C14 1.216(7) . ?
O8 C15 1.221(6) . ?
O9 C21 1.217(8) . ?
O10 C21 1.285(8) . ?
O11 C24 1.228(6) . ?
O12 C25 1.228(7) . ?
O13 C31 1.245(6) . ?
O14 C31 1.257(6) . ?
O15 C34 1.215(6) . ?
O16 C35 1.215(7) . ?
O17 C46 1.249(7) . ?
O18A O18B 0.862(15) . ?
O18A C49 1.243(12) . ?
O18B H18A 0.85(3) . ?
O18B H18B 0.85(3) . ?
O18B C49 1.641(15) . ?
O19 H19A 0.83(3) . ?
O19 H19B 0.82(3) . ?
O19 C52 1.282(16) . ?
N1 C2 1.476(5) . ?
N1 C4 1.394(6) . ?
N1 C5 1.406(6) . ?
N2 C12 1.487(6) . ?
N2 C14 1.407(7) . ?
N2 C15 1.386(7) . ?
N3 C22 1.487(6) . ?
N3 C24 1.395(7) . ?
N3 C25 1.387(7) . ?
N4 C32 1.487(6) . ?
N4 C34 1.403(7) . ?
N4 C35 1.395(6) . ?
N5 C41 1.324(8) . ?
N5 C45 1.323(9) . ?
N6 C46 1.309(9) . ?
N6 C47 1.435(9) . ?
N6 C48 1.447(9) . ?
N7 C49 1.330(11) . ?
N7 C50 1.399(12) . ?
N7 C51 1.426(13) . ?
N8 C52 1.36(2) . ?
N8 C53 1.452(19) . ?
N8 C54 1.506(19) . ?
C1 C2 1.529(6) . ?
C2 H2 1.0000 . ?
C2 C3 1.530(7) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C9 1.475(6) . ?
C5 C7 1.489(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(6) . ?
C6 C10 1.409(6) 2_675 ?
C7 C8 1.392(6) . ?
C8 C8 1.418(8) 2_675 ?
C8 C9 1.425(6) . ?
C9 C10 1.373(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.517(7) . ?
C12 H12 1.0000 . ?
C12 C13 1.530(9) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.492(6) . ?
C15 C17 1.485(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(7) . ?
C16 C20 1.395(7) 2_675 ?
C17 C18 1.405(7) . ?
C18 C18 1.408(9) 2_675 ?
C18 C19 1.413(7) . ?
C19 C20 1.380(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.516(8) . ?
C22 H22 1.0000 . ?
C22 C23 1.520(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C29 1.471(7) . ?
C25 C27 1.480(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(7) . ?
C26 C30 1.400(8) 2_565 ?
C27 C28 1.408(6) . ?
C28 C28 1.413(9) 2_565 ?
C28 C29 1.417(6) . ?
C29 C30 1.381(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.517(6) . ?
C32 H32 1.0000 . ?
C32 C33 1.548(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C39 1.493(6) . ?
C35 C37 1.493(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.374(7) . ?
C36 C40 1.412(7) 2_565 ?
C37 C38 1.407(7) . ?
C38 C38 1.405(8) 2_565 ?
C38 C39 1.414(6) . ?
C39 C40 1.383(7) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.375(10) . ?
C42 H42 0.9500 . ?
C42 C43 1.354(10) . ?
C43 C43 1.488(11) 2_665 ?
C43 C44 1.385(9) . ?
C44 H44 0.9500 . ?
C44 C45 1.389(10) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 O20 1.53(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
O20 C55 1.272(13) . ?
N9 C55 1.363(13) . ?
N9 C56 1.36(2) . ?
N9 C57 1.32(2) . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O5 91.44(13) . . ?
O1 Mn1 O6 148.99(13) . . ?
O1 Mn1 O17 92.86(15) . . ?
O1 Mn1 O19 93.3(2) . . ?
O1 Mn1 C11 120.19(14) . . ?
O5 Mn1 O6 57.58(12) . . ?
O5 Mn1 C11 28.80(13) . . ?
O6 Mn1 C11 28.81(14) . . ?
O14 Mn1 O1 111.07(15) . . ?
O14 Mn1 O5 157.21(14) . . ?
O14 Mn1 O6 99.93(14) . . ?
O14 Mn1 O17 86.38(16) . . ?
O14 Mn1 O19 93.6(2) . . ?
O14 Mn1 C11 128.70(16) . . ?
O17 Mn1 O5 89.11(15) . . ?
O17 Mn1 O6 88.37(16) . . ?
O17 Mn1 C11 89.28(17) . . ?
O19 Mn1 O5 88.39(18) . . ?
O19 Mn1 O6 85.15(19) . . ?
O19 Mn1 O17 173.42(19) . . ?
O19 Mn1 C11 85.6(2) . . ?
O2 Mn2 O10 144.77(16) . . ?
O2 Mn2 O13 126.26(14) . . ?
O2 Mn2 O18A 80.3(2) . . ?
O2 Mn2 O18B 90.0(5) . . ?
O2 Mn2 N5 90.28(16) . . ?
O10 Mn2 O13 88.96(16) . . ?
O10 Mn2 O18A 107.6(3) . . ?
O10 Mn2 O18B 88.0(5) . . ?
O10 Mn2 N5 89.4(2) . . ?
O13 Mn2 O18A 81.8(2) . . ?
O13 Mn2 N5 91.07(16) . . ?
O18B Mn2 O13 92.1(3) . . ?
O18B Mn2 O18A 22.4(4) . . ?
O18B Mn2 N5 175.9(4) . . ?
N5 Mn2 O18A 161.3(3) . . ?
C1 O1 Mn1 118.9(3) . . ?
C1 O2 Mn2 132.2(4) . . ?
C11 O5 Mn1 94.5(3) . . ?
C11 O6 Mn1 86.3(3) . . ?
C21 O10 Mn2 101.6(4) . . ?
C31 O13 Mn2 107.6(3) . . ?
C31 O14 Mn1 140.4(4) . . ?
C46 O17 Mn1 125.1(4) . . ?
O18B O18A Mn2 72.8(10) . . ?
O18B O18A C49 100.9(13) . . ?
C49 O18A Mn2 129.2(6) . . ?
Mn2 O18B H18A 121(8) . . ?
Mn2 O18B H18B 122(8) . . ?
O18A O18B Mn2 84.8(11) . . ?
O18A O18B H18A 150(9) . . ?
O18A O18B H18B 42(8) . . ?
O18A O18B C49 48.0(9) . . ?
H18A O18B H18B 108(7) . . ?
C49 O18B Mn2 113.2(8) . . ?
C49 O18B H18A 104(10) . . ?
C49 O18B H18B 19(10) . . ?
Mn1 O19 H19A 103(5) . . ?
Mn1 O19 H19B 103(4) . . ?
H19A O19 H19B 122(8) . . ?
C52 O19 Mn1 127.1(7) . . ?
C4 N1 C2 118.9(4) . . ?
C4 N1 C5 124.1(4) . . ?
C5 N1 C2 117.0(4) . . ?
C14 N2 C12 117.6(4) . . ?
C15 N2 C12 117.5(5) . . ?
C15 N2 C14 124.5(4) . . ?
C24 N3 C22 117.2(4) . . ?
C25 N3 C22 118.1(5) . . ?
C25 N3 C24 124.7(4) . . ?
C34 N4 C32 116.8(4) . . ?
C35 N4 C32 118.6(4) . . ?
C35 N4 C34 124.2(4) . . ?
C41 N5 Mn2 122.3(5) . . ?
C45 N5 Mn2 122.1(4) . . ?
C45 N5 C41 115.6(6) . . ?
C46 N6 C47 121.7(7) . . ?
C46 N6 C48 121.5(6) . . ?
C47 N6 C48 116.8(7) . . ?
C49 N7 C50 120.1(8) . . ?
C49 N7 C51 119.2(8) . . ?
C50 N7 C51 120.3(8) . . ?
C52 N8 C53 118.5(16) . . ?
C52 N8 C54 125.5(15) . . ?
C53 N8 C54 114.9(16) . . ?
O1 C1 O2 124.8(4) . . ?
O1 C1 C2 117.1(4) . . ?
O2 C1 C2 118.0(4) . . ?
N1 C2 C1 112.0(4) . . ?
N1 C2 H2 105.9 . . ?
N1 C2 C3 111.6(4) . . ?
C1 C2 H2 105.9 . . ?
C1 C2 C3 114.8(4) . . ?
C3 C2 H2 105.9 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O3 C4 N1 120.1(4) . . ?
O3 C4 C9 122.0(4) . . ?
N1 C4 C9 117.9(4) . . ?
O4 C5 N1 120.0(4) . . ?
O4 C5 C7 122.8(4) . . ?
N1 C5 C7 117.1(4) . . ?
C7 C6 H6 120.1 . . ?
C7 C6 C10 119.8(4) . 2_675 ?
C10 C6 H6 120.1 2_675 . ?
C6 C7 C5 119.4(4) . . ?
C6 C7 C8 120.3(4) . . ?
C8 C7 C5 120.3(4) . . ?
C7 C8 C8 120.2(5) . 2_675 ?
C7 C8 C9 120.9(4) . . ?
C8 C8 C9 119.0(5) 2_675 . ?
C8 C9 C4 119.7(4) . . ?
C10 C9 C4 120.6(4) . . ?
C10 C9 C8 119.7(4) . . ?
C6 C10 H10 119.5 2_675 . ?
C9 C10 C6 121.1(4) . 2_675 ?
C9 C10 H10 119.5 . . ?
O5 C11 Mn1 56.7(2) . . ?
O5 C11 C12 119.4(4) . . ?
O6 C11 Mn1 64.9(3) . . ?
O6 C11 O5 121.5(5) . . ?
O6 C11 C12 118.8(4) . . ?
C12 C11 Mn1 171.4(4) . . ?
N2 C12 C11 109.8(4) . . ?
N2 C12 H12 106.1 . . ?
N2 C12 C13 113.0(5) . . ?
C11 C12 H12 106.1 . . ?
C11 C12 C13 115.0(5) . . ?
C13 C12 H12 106.1 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O7 C14 N2 120.7(5) . . ?
O7 C14 C19 122.2(5) . . ?
N2 C14 C19 117.0(4) . . ?
O8 C15 N2 121.2(5) . . ?
O8 C15 C17 121.6(5) . . ?
N2 C15 C17 117.2(4) . . ?
C17 C16 H16 119.5 . . ?
C17 C16 C20 121.1(5) . 2_675 ?
C20 C16 H16 119.5 2_675 . ?
C16 C17 C15 120.2(4) . . ?
C16 C17 C18 119.3(4) . . ?
C18 C17 C15 120.5(5) . . ?
C17 C18 C18 119.8(6) . 2_675 ?
C17 C18 C19 120.6(4) . . ?
C18 C18 C19 119.6(5) 2_675 . ?
C18 C19 C14 119.8(4) . . ?
C20 C19 C14 120.1(5) . . ?
C20 C19 C18 120.1(4) . . ?
C16 C20 H20 120.0 2_675 . ?
C19 C20 C16 120.0(5) . 2_675 ?
C19 C20 H20 120.0 . . ?
O9 C21 O10 121.1(6) . . ?
O9 C21 C22 121.6(6) . . ?
O10 C21 C22 117.0(5) . . ?
N3 C22 C21 111.3(5) . . ?
N3 C22 H22 106.3 . . ?
N3 C22 C23 111.7(5) . . ?
C21 C22 H22 106.3 . . ?
C21 C22 C23 114.4(5) . . ?
C23 C22 H22 106.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O11 C24 N3 119.9(5) . . ?
O11 C24 C29 122.6(5) . . ?
N3 C24 C29 117.5(4) . . ?
O12 C25 N3 120.9(5) . . ?
O12 C25 C27 121.8(5) . . ?
N3 C25 C27 117.3(4) . . ?
C27 C26 H26 119.5 . . ?
C27 C26 C30 121.0(5) . 2_565 ?
C30 C26 H26 119.5 2_565 . ?
C26 C27 C25 120.8(4) . . ?
C26 C27 C28 119.1(5) . . ?
C28 C27 C25 120.1(4) . . ?
C27 C28 C28 120.4(5) . 2_565 ?
C27 C28 C29 120.4(4) . . ?
C28 C28 C29 119.2(5) 2_565 . ?
C28 C29 C24 119.9(5) . . ?
C30 C29 C24 120.6(4) . . ?
C30 C29 C28 119.5(5) . . ?
C26 C30 H30 119.6 2_565 . ?
C29 C30 C26 120.7(4) . 2_565 ?
C29 C30 H30 119.6 . . ?
O13 C31 O14 123.0(4) . . ?
O13 C31 C32 118.6(5) . . ?
O14 C31 C32 118.2(4) . . ?
N4 C32 C31 110.6(4) . . ?
N4 C32 H32 106.4 . . ?
N4 C32 C33 111.7(4) . . ?
C31 C32 H32 106.4 . . ?
C31 C32 C33 114.8(5) . . ?
C33 C32 H32 106.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O15 C34 N4 121.8(4) . . ?
O15 C34 C39 121.6(5) . . ?
N4 C34 C39 116.6(4) . . ?
O16 C35 N4 120.2(4) . . ?
O16 C35 C37 122.4(5) . . ?
N4 C35 C37 117.4(4) . . ?
C37 C36 H36 120.0 . . ?
C37 C36 C40 120.0(5) . 2_565 ?
C40 C36 H36 120.0 2_565 . ?
C36 C37 C35 120.0(5) . . ?
C36 C37 C38 120.2(4) . . ?
C38 C37 C35 119.8(4) . . ?
C37 C38 C39 120.7(4) . . ?
C38 C38 C37 120.2(5) 2_565 . ?
C38 C38 C39 119.1(5) 2_565 . ?
C38 C39 C34 120.4(4) . . ?
C40 C39 C34 119.6(4) . . ?
C40 C39 C38 120.0(4) . . ?
C36 C40 H40 119.8 2_565 . ?
C39 C40 C36 120.4(4) . 2_565 ?
C39 C40 H40 119.8 . . ?
N5 C41 H41 117.6 . . ?
N5 C41 C42 124.8(7) . . ?
C42 C41 H41 117.6 . . ?
C41 C42 H42 120.5 . . ?
C43 C42 C41 118.9(7) . . ?
C43 C42 H42 120.5 . . ?
C42 C43 C43 121.5(7) . 2_665 ?
C42 C43 C44 118.2(6) . . ?
C44 C43 C43 120.3(7) . 2_665 ?
C43 C44 H44 120.8 . . ?
C43 C44 C45 118.3(7) . . ?
C45 C44 H44 120.8 . . ?
N5 C45 C44 123.9(6) . . ?
N5 C45 H45 118.1 . . ?
C44 C45 H45 118.1 . . ?
O17 C46 N6 124.3(6) . . ?
O17 C46 H46 117.9 . . ?
N6 C46 H46 117.9 . . ?
N6 C47 H47A 109.5 . . ?
N6 C47 H47B 109.5 . . ?
N6 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N6 C48 H48A 109.5 . . ?
N6 C48 H48B 109.5 . . ?
N6 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O18A C49 O18B 31.0(7) . . ?
O18A C49 N7 121.9(9) . . ?
O18A C49 H49 119.0 . . ?
O18B C49 H49 103.3 . . ?
N7 C49 O18B 129.4(9) . . ?
N7 C49 H49 119.0 . . ?
N7 C50 H50A 109.5 . . ?
N7 C50 H50B 109.5 . . ?
N7 C50 H50C 109.5 . . ?
N7 C50 O20 124.8(12) . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O20 C50 H50A 20.6 . . ?
O20 C50 H50B 90.2 . . ?
O20 C50 H50C 111.2 . . ?
N7 C51 H51A 109.5 . . ?
N7 C51 H51B 109.5 . . ?
N7 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O19 C52 N8 127.9(13) . . ?
O19 C52 H52 116.1 . . ?
N8 C52 H52 116.1 . . ?
N8 C53 H53A 109.5 . . ?
N8 C53 H53B 109.5 . . ?
N8 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N8 C54 H54A 109.5 . . ?
N8 C54 H54B 109.5 . . ?
N8 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C55 O20 C50 119(2) . . ?
C56 N9 C55 128.5(19) . . ?
C57 N9 C55 116(2) . . ?
C57 N9 C56 115.2(15) . . ?
O20 C55 N9 130(3) . . ?
O20 C55 H55 115.2 . . ?
N9 C55 H55 115.2 . . ?
N9 C56 H56A 109.5 . . ?
N9 C56 H56B 109.5 . . ?
N9 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N9 C57 H57A 109.5 . . ?
N9 C57 H57B 109.5 . . ?
N9 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O1 C1 O2 -11.0(7) . . . . ?
Mn1 O1 C1 C2 166.1(3) . . . . ?
Mn1 O5 C11 O6 -2.7(6) . . . . ?
Mn1 O5 C11 C12 171.0(5) . . . . ?
Mn1 O6 C11 O5 2.5(6) . . . . ?
Mn1 O6 C11 C12 -171.3(5) . . . . ?
Mn1 O14 C31 O13 116.5(5) . . . . ?
Mn1 O14 C31 C32 -59.0(7) . . . . ?
Mn1 O17 C46 N6 -166.6(6) . . . . ?
Mn1 O19 C52 N8 -150.4(12) . . . . ?
Mn2 O2 C1 O1 90.9(6) . . . . ?
Mn2 O2 C1 C2 -86.2(5) . . . . ?
Mn2 O10 C21 O9 -8.4(8) . . . . ?
Mn2 O10 C21 C22 164.6(5) . . . . ?
Mn2 O13 C31 O14 -14.7(6) . . . . ?
Mn2 O13 C31 C32 160.8(4) . . . . ?
Mn2 O18A O18B C49 127.9(7) . . . . ?
Mn2 O18A C49 O18B -76.6(13) . . . . ?
Mn2 O18A C49 N7 168.9(8) . . . . ?
Mn2 O18B C49 O18A 58.8(11) . . . . ?
Mn2 O18B C49 N7 146.6(10) . . . . ?
Mn2 N5 C41 C42 176.3(11) . . . . ?
Mn2 N5 C45 C44 -175.7(7) . . . . ?
O1 C1 C2 N1 44.8(6) . . . . ?
O1 C1 C2 C3 173.4(5) . . . . ?
O2 C1 C2 N1 -137.8(5) . . . . ?
O2 C1 C2 C3 -9.2(7) . . . . ?
O3 C4 C9 C8 -177.1(4) . . . . ?
O3 C4 C9 C10 1.3(7) . . . . ?
O4 C5 C7 C6 2.2(7) . . . . ?
O4 C5 C7 C8 -178.7(4) . . . . ?
O5 C11 C12 N2 15.2(8) . . . . ?
O5 C11 C12 C13 144.0(6) . . . . ?
O6 C11 C12 N2 -170.9(5) . . . . ?
O6 C11 C12 C13 -42.1(8) . . . . ?
O7 C14 C19 C18 176.5(4) . . . . ?
O7 C14 C19 C20 -1.2(7) . . . . ?
O8 C15 C17 C16 -5.1(7) . . . . ?
O8 C15 C17 C18 175.2(4) . . . . ?
O9 C21 C22 N3 -160.0(6) . . . . ?
O9 C21 C22 C23 -32.2(9) . . . . ?
O10 C21 C22 N3 27.1(8) . . . . ?
O10 C21 C22 C23 154.9(6) . . . . ?
O11 C24 C29 C28 175.3(4) . . . . ?
O11 C24 C29 C30 -3.4(7) . . . . ?
O12 C25 C27 C26 0.5(7) . . . . ?
O12 C25 C27 C28 -179.3(5) . . . . ?
O13 C31 C32 N4 26.1(7) . . . . ?
O13 C31 C32 C33 153.6(5) . . . . ?
O14 C31 C32 N4 -158.1(5) . . . . ?
O14 C31 C32 C33 -30.6(7) . . . . ?
O15 C34 C39 C38 177.4(4) . . . . ?
O15 C34 C39 C40 -4.7(6) . . . . ?
O16 C35 C37 C36 5.4(7) . . . . ?
O16 C35 C37 C38 -175.9(4) . . . . ?
O18A O18B C49 N7 87.9(15) . . . . ?
O18B O18A C49 N7 -114.5(15) . . . . ?
N1 C4 C9 C8 0.8(6) . . . . ?
N1 C4 C9 C10 179.2(4) . . . . ?
N1 C5 C7 C6 -175.7(4) . . . . ?
N1 C5 C7 C8 3.4(6) . . . . ?
N2 C14 C19 C18 -1.9(6) . . . . ?
N2 C14 C19 C20 -179.6(4) . . . . ?
N2 C15 C17 C16 173.9(4) . . . . ?
N2 C15 C17 C18 -5.7(6) . . . . ?
N3 C24 C29 C28 -3.5(6) . . . . ?
N3 C24 C29 C30 177.8(4) . . . . ?
N3 C25 C27 C26 179.7(4) . . . . ?
N3 C25 C27 C28 -0.2(6) . . . . ?
N4 C34 C39 C38 -3.9(5) . . . . ?
N4 C34 C39 C40 174.0(4) . . . . ?
N4 C35 C37 C36 -173.4(4) . . . . ?
N4 C35 C37 C38 5.4(6) . . . . ?
N5 C41 C42 C43 2(2) . . . . ?
N7 C50 O20 C55 -15(3) . . . . ?
C2 N1 C4 O3 1.5(6) . . . . ?
C2 N1 C4 C9 -176.5(4) . . . . ?
C2 N1 C5 O4 -3.5(6) . . . . ?
C2 N1 C5 C7 174.5(4) . . . . ?
C4 N1 C2 C1 -127.0(4) . . . . ?
C4 N1 C2 C3 102.7(5) . . . . ?
C4 N1 C5 O4 177.9(4) . . . . ?
C4 N1 C5 C7 -4.1(6) . . . . ?
C4 C9 C10 C6 -178.4(4) . . . 2_675 ?
C5 N1 C2 C1 54.4(5) . . . . ?
C5 N1 C2 C3 -75.9(5) . . . . ?
C5 N1 C4 O3 -180.0(4) . . . . ?
C5 N1 C4 C9 2.1(6) . . . . ?
C5 C7 C8 C8 -179.6(3) . . . 2_675 ?
C5 C7 C8 C9 -0.8(6) . . . . ?
C6 C7 C8 C8 -0.5(5) . . . 2_675 ?
C6 C7 C8 C9 178.3(4) . . . . ?
C7 C8 C9 C4 -1.4(6) . . . . ?
C7 C8 C9 C10 -179.8(4) . . . . ?
C8 C8 C9 C4 177.4(3) 2_675 . . . ?
C8 C8 C9 C10 -0.9(5) 2_675 . . . ?
C8 C9 C10 C6 0.0(7) . . . 2_675 ?
C10 C6 C7 C5 178.6(4) 2_675 . . . ?
C10 C6 C7 C8 -0.5(7) 2_675 . . . ?
C12 N2 C14 O7 4.9(7) . . . . ?
C12 N2 C14 C19 -176.7(4) . . . . ?
C12 N2 C15 O8 -0.6(7) . . . . ?
C12 N2 C15 C17 -179.6(4) . . . . ?
C14 N2 C12 C11 61.2(6) . . . . ?
C14 N2 C12 C13 -68.7(7) . . . . ?
C14 N2 C15 O8 -172.4(5) . . . . ?
C14 N2 C15 C17 8.6(7) . . . . ?
C14 C19 C20 C16 176.7(4) . . . 2_675 ?
C15 N2 C12 C11 -111.1(5) . . . . ?
C15 N2 C12 C13 119.0(6) . . . . ?
C15 N2 C14 O7 176.7(5) . . . . ?
C15 N2 C14 C19 -4.9(6) . . . . ?
C15 C17 C18 C18 178.9(3) . . . 2_675 ?
C15 C17 C18 C19 -0.6(6) . . . . ?
C16 C17 C18 C18 -0.8(5) . . . 2_675 ?
C16 C17 C18 C19 179.8(4) . . . . ?
C17 C18 C19 C14 4.4(6) . . . . ?
C17 C18 C19 C20 -177.9(4) . . . . ?
C18 C18 C19 C14 -175.1(3) 2_675 . . . ?
C18 C18 C19 C20 2.7(5) 2_675 . . . ?
C18 C19 C20 C16 -1.0(6) . . . 2_675 ?
C20 C16 C17 C15 -177.2(4) 2_675 . . . ?
C20 C16 C17 C18 2.5(6) 2_675 . . . ?
C22 N3 C24 O11 3.0(7) . . . . ?
C22 N3 C24 C29 -178.1(4) . . . . ?
C22 N3 C25 O12 -0.9(7) . . . . ?
C22 N3 C25 C27 179.9(4) . . . . ?
C24 N3 C22 C21 55.4(6) . . . . ?
C24 N3 C22 C23 -73.8(7) . . . . ?
C24 N3 C25 O12 180.0(5) . . . . ?
C24 N3 C25 C27 0.8(7) . . . . ?
C24 C29 C30 C26 176.6(4) . . . 2_565 ?
C25 N3 C22 C21 -123.8(5) . . . . ?
C25 N3 C22 C23 107.0(7) . . . . ?
C25 N3 C24 O11 -177.9(5) . . . . ?
C25 N3 C24 C29 1.0(7) . . . . ?
C25 C27 C28 C28 177.7(3) . . . 2_565 ?
C25 C27 C28 C29 -2.3(6) . . . . ?
C26 C27 C28 C28 -2.1(5) . . . 2_565 ?
C26 C27 C28 C29 177.8(4) . . . . ?
C27 C28 C29 C24 4.2(6) . . . . ?
C27 C28 C29 C30 -177.1(4) . . . . ?
C28 C28 C29 C24 -175.9(3) 2_565 . . . ?
C28 C28 C29 C30 2.9(5) 2_565 . . . ?
C28 C29 C30 C26 -2.1(7) . . . 2_565 ?
C30 C26 C27 C25 -176.9(4) 2_565 . . . ?
C30 C26 C27 C28 3.0(7) 2_565 . . . ?
C32 N4 C34 O15 2.5(6) . . . . ?
C32 N4 C34 C39 -176.2(3) . . . . ?
C32 N4 C35 O16 -3.2(6) . . . . ?
C32 N4 C35 C37 175.5(4) . . . . ?
C34 N4 C32 C31 -109.4(5) . . . . ?
C34 N4 C32 C33 121.4(5) . . . . ?
C34 N4 C35 O16 169.5(4) . . . . ?
C34 N4 C35 C37 -11.8(6) . . . . ?
C34 C39 C40 C36 -177.8(4) . . . 2_565 ?
C35 N4 C32 C31 63.8(6) . . . . ?
C35 N4 C32 C33 -65.4(6) . . . . ?
C35 N4 C34 O15 -170.3(4) . . . . ?
C35 N4 C34 C39 11.0(6) . . . . ?
C35 C37 C38 C38 -178.3(3) . . . 2_565 ?
C35 C37 C38 C39 0.9(6) . . . . ?
C36 C37 C38 C38 0.5(5) . . . 2_565 ?
C36 C37 C38 C39 179.7(4) . . . . ?
C37 C38 C39 C34 -1.6(6) . . . . ?
C37 C38 C39 C40 -179.5(4) . . . . ?
C38 C38 C39 C34 177.5(3) 2_565 . . . ?
C38 C38 C39 C40 -0.3(4) 2_565 . . . ?
C38 C39 C40 C36 0.1(6) . . . 2_565 ?
C40 C36 C37 C35 178.0(4) 2_565 . . . ?
C40 C36 C37 C38 -0.8(6) 2_565 . . . ?
C41 N5 C45 C44 6.7(14) . . . . ?
C41 C42 C43 C43 -176.0(9) . . . 2_665 ?
C41 C42 C43 C44 1.4(17) . . . . ?
C42 C43 C44 C45 -0.9(14) . . . . ?
C43 C43 C44 C45 176.6(6) 2_665 . . . ?
C43 C44 C45 N5 -3.4(14) . . . . ?
C45 N5 C41 C42 -6.2(18) . . . . ?
C47 N6 C46 O17 178.9(8) . . . . ?
C48 N6 C46 O17 -0.4(13) . . . . ?
C49 O18A O18B Mn2 -127.9(7) . . . . ?
C49 N7 C50 O20 -164.5(16) . . . . ?
C50 N7 C49 O18A -13.3(17) . . . . ?
C50 N7 C49 O18B -50.6(17) . . . . ?
C50 O20 C55 N9 -174(3) . . . . ?
C51 N7 C49 O18A 173.8(11) . . . . ?
C51 N7 C49 O18B 136.4(13) . . . . ?
C51 N7 C50 O20 8(2) . . . . ?
C53 N8 C52 O19 14(2) . . . . ?
C54 N8 C52 O19 -179.1(16) . . . . ?
C56 N9 C55 O20 173(3) . . . . ?
C57 N9 C55 O20 2(5) . . . . ?

_platon_squeeze_details          
;
TITL 84A_a.res in P2(1)2(1)2
CELL   18.3240   23.7740   14.0400     90.00     90.00     90.00
SPGR P21212
# Solvent Accessible Volume =     889.6
# Electrons Found in S.A.V. =     188.4
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.086 0.056 0.095 !       2.82 eA-3
C102 0.824 1.001 0.008 !       2.60 eA-3
C103 0.668 0.594 0.662 !       2.57 eA-3
C104 0.950 0.859 0.988 !       2.17 eA-3
C105 0.083 0.061 0.204 !       2.04 eA-3
Q106 0.227 0.749 0.099 !       1.61 eA-3
C107 0.784 0.092 0.160 !       1.52 eA-3
C108 0.062 0.083 0.032 !       1.42 eA-3
Q109 0.713 0.640 0.839 !       1.33 eA-3
C110 0.560 0.407 0.837 !       1.26 eA-3
C111 0.405 0.525 0.787 !       1.12 eA-3
C112 0.068 0.033 0.968 !       1.07 eA-3
C113 0.949 0.936-0.005 !       1.00 eA-3
Q114 0.957 0.159 0.127 !       0.98 eA-3
Q115 0.442 0.636 0.221 !       0.98 eA-3
Q116 0.432 0.227 0.621 !       0.95 eA-3
C117 0.621 0.545 0.838 !       0.78 eA-3
Q118 0.487 0.352 0.341 !       0.78 eA-3
C119 0.644 0.538 0.793 !       0.76 eA-3
Q120 0.297 0.284 0.863 !       0.71 eA-3
Q121 0.626 0.522 0.660 !       0.67 eA-3
C122 0.609 0.509 0.766 !       0.66 eA-3
Q123 0.032 0.951 0.780 !       0.65 eA-3
Q124 0.448 0.564 0.719 !       0.65 eA-3
C125 0.603 0.577 0.748 !       0.63 eA-3
Q126 0.064 0.041 0.887 !       0.59 eA-3
Q127 0.524 0.447 0.268 !       0.58 eA-3
Q128 0.446 0.634 0.768 !       0.58 eA-3
C129 0.611 0.531 0.702 !       0.55 eA-3
Q130 0.892 0.203 0.550 !       0.54 eA-3
C131 0.582 0.508 0.715 !       0.51 eA-3
Q132 0.023 0.768 0.314 !       0.51 eA-3
Q133 0.993 0.149 0.889 !       0.50 eA-3
;
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_9
_database_code_depnum_ccdc_archive 'CCDC 1537530'
_audit_update_record             
;
2017-03-13 deposited with the CCDC.
2017-03-28 downloaded from the CCDC.
;
_audit_creation_date             2017-03-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H54 Cd2 N10 O24, C3 H7 N O, 4(H2 O)'
_chemical_formula_sum            'C73 H69 Cd2 N11 O29'
_chemical_formula_weight         1789.19
_chemical_absolute_configuration syn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 -0.8050 1.2290 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0070 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0120 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.3020(17)
_cell_length_b                   14.375(3)
_cell_length_c                   17.195(3)
_cell_angle_alpha                66.80(3)
_cell_angle_beta                 88.82(3)
_cell_angle_gamma                78.25(3)
_cell_volume                     1842.6(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    34544
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.713
_cell_measurement_theta_min      1.291
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34544
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        24.715
_diffrn_reflns_theta_max         24.715
_diffrn_reflns_theta_min         1.291
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_source                   'MX1 beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.937
_reflns_Friedel_fraction_full    0.935
_reflns_Friedel_fraction_max     0.935
_reflns_number_gt                11894
_reflns_number_total             12148
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.669
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details 
;
 Flack x determined using 5594 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.054(6)
_refine_ls_extinction_coef       0.0206(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1077
_refine_ls_number_reflns         12148
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0609P)²+4.0538P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1165
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O29-H29A = O29-H29B
 0.82 with sigma of 0.001
 O28-H28A = O28-H28B
 0.82 with sigma of 0.001
 O26-H26A = O26-H26B
 0.82 with sigma of 0.001
 N10-C71
 1.32 with sigma of 0.02
 O24-H24A = O24-H24B
 0.82 with sigma of 0.01
 O27-H27A = O27-H27B
 0.82 with sigma of 0.001
 N9-C66
 1.44 with sigma of 0.001
 H29A-H29B
 1.34 with sigma of 0.04
 H28A-H28B
 1.34 with sigma of 0.04
 H26A-H26B
 1.34 with sigma of 0.04
 H26B-O25_$1
 1.8 with sigma of 0.04
 H26A-O2_$1
 2.2 with sigma of 0.04
 H28A-O8
 2 with sigma of 0.04
 H24A-H24B
 1.34 with sigma of 0.04
 H24A-Cd2
 2.6 with sigma of 0.04
 H27A-H27B
 1.38 with sigma of 0.04
 H27A-O25
 2 with sigma of 0.04
 H27B-O15
 2 with sigma of 0.04
 Cd2-H24A \\sim Cd2-H24B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O17) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C73) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 O25, N10, C71, C72, C73
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O22, N9, C65, C66, C67
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Rotating group:
 O21(H21A,H21B)
5.b Ternary CH refined with riding coordinates:
 C2(H2), C18(H18), C22(H22), C38(H38)
5.c Me refined with riding coordinates:
 C66(H66A,H66B,H66C)
5.d Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C13(H13), C14(H14), C27(H27), C28(H28), C33(H33), C34(H34),
 C41(H41), C42(H42), C44(H44), C45(H45), C49(H49), C50(H50), C55(H55), C56(H56),
  C60(H60), C61(H61), C63(H63), C64(H64), C65(H65), C68(H68), C71(H71)
5.e Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C19(H19A,H19B,H19C), C23(H23A,H23B,H23C), C39(H39A,H39B,
 H39C), C67(H67A,H67B,H67C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C72(H72A,
 H72B,H72C), C73(H73A,H73B,H73C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.06132(9) -0.34309(6) 1.38621(5) 0.0262(2) Uani 1 1 d . . . . .
Cd2 Cd -0.52848(9) -0.63570(6) 2.17789(5) 0.01896(18) Uani 1 1 d D . . . .
O1 O -0.0638(11) -0.1598(7) 1.3739(5) 0.042(2) Uani 1 1 d . . . . .
O2 O -0.1031(11) -0.2818(6) 1.4936(5) 0.044(2) Uani 1 1 d D . . . .
O3 O -0.4962(8) -0.1119(5) 1.5460(4) 0.0302(13) Uani 1 1 d . . . . .
O4 O 0.0629(8) -0.1869(5) 1.5909(4) 0.0367(15) Uani 1 1 d . . . . .
O5 O -0.0170(8) -0.3865(5) 2.0302(4) 0.0330(14) Uani 1 1 d . . . . .
O6 O -0.5747(7) -0.2853(4) 1.9852(4) 0.0258(12) Uani 1 1 d . . . . .
O7 O -0.4099(8) -0.5107(5) 2.0851(4) 0.0285(15) Uani 1 1 d . . . . .
O8 O -0.4817(10) -0.4782(6) 2.1972(5) 0.0328(18) Uani 1 1 d D . . . .
O9 O -0.5650(10) -0.8030(8) 2.1857(5) 0.038(2) Uani 1 1 d . . . . .
O10 O -0.5266(9) -0.6870(6) 2.0601(5) 0.0317(16) Uani 1 1 d . . . . .
O11 O -0.2468(7) -0.8563(4) 2.0383(3) 0.0268(12) Uani 1 1 d . . . . .
O12 O -0.7742(7) -0.7726(5) 1.9248(4) 0.0330(14) Uani 1 1 d . . . . .
O13 O 0.0446(7) -0.7243(5) 1.6299(4) 0.0251(12) Uani 1 1 d . . . . .
O14 O -0.4795(9) -0.5771(5) 1.5150(4) 0.0379(16) Uani 1 1 d . . . . .
O15 O -0.1366(9) -0.4849(5) 1.4903(4) 0.0330(16) Uani 1 1 d D . . . .
O16 O -0.1053(10) -0.5010(6) 1.3679(5) 0.0315(18) Uani 1 1 d . . . . .
O17 O -0.4442(7) -0.8645(6) 2.6221(4) 0.0236(14) Uani 1 1 d . U . . .
O18 O -0.9369(8) -0.8770(6) 2.5214(4) 0.0272(15) Uani 1 1 d . . . . .
O19 O -0.6823(9) -1.0868(6) 3.0408(4) 0.0261(15) Uani 1 1 d . . . . .
O20 O -1.1631(8) -1.1194(6) 2.9413(5) 0.0314(16) Uani 1 1 d . . . . .
O21 O 0.2148(13) -0.4231(8) 1.4198(7) 0.057(3) Uani 1 1 d . . . . .
H21A H 0.261915 -0.468203 1.472704 0.086 Uiso 1 1 d GR . . . .
H21B H 0.295407 -0.416017 1.381734 0.086 Uiso 1 1 d GR . . . .
O22 O -0.3385(12) -0.2752(8) 1.3529(6) 0.045(2) Uani 1 1 d . U . . .
O23 O -0.2466(9) -0.7188(6) 2.2304(5) 0.0272(16) Uani 1 1 d . . . . .
O24 O -0.8012(10) -0.5599(8) 2.1474(5) 0.040(2) Uani 1 1 d D . . . .
H24A H -0.798(7) -0.4986(18) 2.133(7) 0.060 Uiso 1 1 d DR . . . .
H24B H -0.835(8) -0.581(7) 2.195(2) 0.060 Uiso 1 1 d DR . . . .
N1 N -0.2172(10) -0.1469(6) 1.5672(5) 0.0225(16) Uani 1 1 d . . . . .
N2 N -0.2968(9) -0.3364(6) 2.0097(5) 0.0233(15) Uani 1 1 d . . . . .
N3 N -0.5101(9) -0.8198(6) 1.9817(4) 0.0221(15) Uani 1 1 d . . . . .
N4 N -0.2220(9) -0.6682(5) 1.5729(4) 0.0205(15) Uani 1 1 d . . . . .
N5 N -0.5849(10) -0.7079(6) 2.3201(5) 0.0216(17) Uani 1 1 d . . . . .
N6 N -0.6933(10) -0.8666(6) 2.5731(5) 0.0200(17) Uani 1 1 d . . . . .
N7 N -0.9120(9) -1.1121(7) 2.9905(5) 0.0205(17) Uani 1 1 d . . . . .
N8 N -1.0161(10) -1.2686(6) 3.2440(5) 0.0216(17) Uani 1 1 d . . . . .
N9 N -0.5732(13) -0.2334(9) 1.4109(9) 0.078(4) Uani 1 1 d D U . . .
N11 N -0.0288(8) -0.8450(5) 2.2320(4) 0.0250(14) Uani 1 1 d . . . . .
C1 C -0.1091(15) -0.1874(8) 1.4451(7) 0.036(2) Uani 1 1 d . . . . .
C2 C -0.2014(12) -0.1044(6) 1.4756(5) 0.0282(18) Uani 1 1 d . . . . .
H2 H -0.316221 -0.082727 1.448992 0.034 Uiso 1 1 calc R . . . .
C3 C -0.1327(14) -0.0063(8) 1.4457(6) 0.034(2) Uani 1 1 d . . . . .
H3A H -0.194726 0.041712 1.468701 0.050 Uiso 1 1 calc GR . . . .
H3B H -0.142867 0.026538 1.383609 0.050 Uiso 1 1 calc GR . . . .
H3C H -0.016238 -0.024157 1.465540 0.050 Uiso 1 1 calc GR . . . .
C4 C -0.0713(11) -0.1901(7) 1.6214(6) 0.0254(19) Uani 1 1 d . . . . .
C5 C -0.3759(11) -0.1471(6) 1.5955(5) 0.0251(17) Uani 1 1 d . . . . .
C6 C -0.3899(12) -0.1898(7) 1.6886(5) 0.0231(18) Uani 1 1 d . . . . .
C7 C -0.5454(10) -0.1884(6) 1.7202(6) 0.0225(17) Uani 1 1 d . . . . .
H7 H -0.640591 -0.163727 1.682177 0.027 Uiso 1 1 calc R . . . .
C8 C -0.5630(10) -0.2230(6) 1.8073(5) 0.0224(17) Uani 1 1 d . . . . .
H8 H -0.669595 -0.221122 1.828595 0.027 Uiso 1 1 calc R . . . .
C9 C -0.4200(10) -0.2611(7) 1.8641(5) 0.0189(18) Uani 1 1 d . . . . .
C10 C -0.2645(12) -0.2675(8) 1.8330(6) 0.021(2) Uani 1 1 d . . . . .
C11 C -0.2485(10) -0.2296(7) 1.7428(6) 0.0205(18) Uani 1 1 d . . . . .
C12 C -0.0898(11) -0.2346(6) 1.7129(6) 0.0239(18) Uani 1 1 d . . . . .
C13 C 0.0476(11) -0.2808(7) 1.7690(6) 0.0264(19) Uani 1 1 d . . . . .
H13 H 0.154150 -0.286718 1.747813 0.032 Uiso 1 1 calc R . . . .
C14 C 0.0319(12) -0.3188(8) 1.8564(7) 0.031(2) Uani 1 1 d . . . . .
H14 H 0.127363 -0.350614 1.894385 0.037 Uiso 1 1 calc R . . . .
C15 C -0.1201(12) -0.3104(8) 1.8871(6) 0.0217(19) Uani 1 1 d . . . . .
C16 C -0.1390(11) -0.3462(7) 1.9806(6) 0.0248(19) Uani 1 1 d . . . . .
C17 C -0.4419(11) -0.2939(6) 1.9568(5) 0.0197(17) Uani 1 1 d . . . . .
C18 C -0.3134(11) -0.3727(7) 2.1006(5) 0.0274(17) Uani 1 1 d . . . . .
H18 H -0.199548 -0.407227 2.127494 0.033 Uiso 1 1 calc R . . . .
C19 C -0.3695(14) -0.2870(8) 2.1298(7) 0.034(2) Uani 1 1 d . . . . .
H19A H -0.490027 -0.272771 2.130360 0.052 Uiso 1 1 calc GR . . . .
H19B H -0.334565 -0.224576 2.091116 0.052 Uiso 1 1 calc GR . . . .
H19C H -0.320855 -0.307516 2.187114 0.052 Uiso 1 1 calc GR . . . .
C20 C -0.4144(11) -0.4595(8) 2.1293(6) 0.025(2) Uani 1 1 d . . . . .
C21 C -0.5505(11) -0.7730(8) 2.1062(6) 0.027(2) Uani 1 1 d . . . . .
C22 C -0.5717(10) -0.8504(7) 2.0679(5) 0.0246(17) Uani 1 1 d . . . . .
H22 H -0.693137 -0.844577 2.060762 0.030 Uiso 1 1 calc R . . . .
C23 C -0.4978(13) -0.9654(8) 2.1276(6) 0.032(2) Uani 1 1 d . . . . .
H23A H -0.492340 -1.009351 2.095765 0.048 Uiso 1 1 calc GR . . . .
H23B H -0.568071 -0.988145 2.175053 0.048 Uiso 1 1 calc GR . . . .
H23C H -0.386687 -0.970910 2.149489 0.048 Uiso 1 1 calc GR . . . .
C24 C -0.3432(11) -0.8257(7) 1.9748(5) 0.0216(19) Uani 1 1 d . . . . .
C25 C -0.6283(10) -0.7756(6) 1.9136(5) 0.0247(17) Uani 1 1 d . . . . .
C26 C -0.5671(11) -0.7340(7) 1.8268(5) 0.0226(18) Uani 1 1 d . . . . .
C27 C -0.6742(11) -0.6823(7) 1.7571(6) 0.0293(19) Uani 1 1 d . . . . .
H27 H -0.789180 -0.668515 1.764104 0.035 Uiso 1 1 calc R . . . .
C28 C -0.6185(11) -0.6494(8) 1.6756(6) 0.028(2) Uani 1 1 d . . . . .
H28 H -0.695758 -0.613477 1.627914 0.034 Uiso 1 1 calc R . . . .
C29 C -0.4495(11) -0.6687(8) 1.6632(6) 0.024(2) Uani 1 1 d . . . . .
C30 C -0.3373(11) -0.7210(7) 1.7365(6) 0.0195(19) Uani 1 1 d . . . . .
C31 C -0.3950(10) -0.7522(7) 1.8174(5) 0.0182(17) Uani 1 1 d . . . . .
C32 C -0.2796(11) -0.7990(6) 1.8902(5) 0.0217(17) Uani 1 1 d . . . . .
C33 C -0.1136(11) -0.8130(6) 1.8785(5) 0.0223(17) Uani 1 1 d . . . . .
H33 H -0.036509 -0.843667 1.926372 0.027 Uiso 1 1 calc R . . . .
C34 C -0.0575(10) -0.7828(6) 1.7975(6) 0.0204(16) Uani 1 1 d . . . . .
H34 H 0.057844 -0.793720 1.791032 0.025 Uiso 1 1 calc R . . . .
C35 C -0.1632(11) -0.7380(7) 1.7272(5) 0.0197(18) Uani 1 1 d . . . . .
C36 C -0.1048(10) -0.7095(6) 1.6410(5) 0.0199(17) Uani 1 1 d . . . . .
C37 C -0.3878(12) -0.6339(8) 1.5787(6) 0.027(2) Uani 1 1 d . . . . .
C38 C -0.1591(10) -0.6464(6) 1.4866(5) 0.0229(16) Uani 1 1 d . . . . .
H38 H -0.045491 -0.690707 1.496724 0.027 Uiso 1 1 calc R . . . .
C39 C -0.2558(15) -0.6828(10) 1.4323(7) 0.039(3) Uani 1 1 d . . . . .
H39A H -0.337450 -0.623760 1.393641 0.058 Uiso 1 1 calc GR . . . .
H39B H -0.312124 -0.736019 1.469354 0.058 Uiso 1 1 calc GR . . . .
H39C H -0.179314 -0.711594 1.399263 0.058 Uiso 1 1 calc GR . . . .
C40 C -0.1361(12) -0.5362(8) 1.4439(7) 0.028(2) Uani 1 1 d . . . . .
C41 C -0.6655(11) -0.6564(8) 2.3651(6) 0.0211(19) Uani 1 1 d . . . . .
H41 H -0.699911 -0.583120 2.339012 0.025 Uiso 1 1 calc R . . . .
C42 C -0.6990(12) -0.7081(9) 2.4485(6) 0.024(2) Uani 1 1 d . . . . .
H42 H -0.754278 -0.669784 2.478978 0.029 Uiso 1 1 calc R . . . .
C43 C -0.6544(11) -0.8118(7) 2.4871(5) 0.0185(19) Uani 1 1 d . . . . .
C44 C -0.5720(11) -0.8677(7) 2.4428(6) 0.0220(19) Uani 1 1 d . . . . .
H44 H -0.540017 -0.941064 2.468326 0.026 Uiso 1 1 calc R . . . .
C45 C -0.5377(11) -0.8120(8) 2.3592(6) 0.024(2) Uani 1 1 d . . . . .
H45 H -0.478626 -0.848918 2.328599 0.029 Uiso 1 1 calc R . . . .
C46 C -0.5753(11) -0.8882(8) 2.6378(7) 0.021(2) Uani 1 1 d . . . . .
C47 C -0.8458(11) -0.8985(7) 2.5825(6) 0.0194(19) Uani 1 1 d . . . . .
C48 C -0.8877(12) -0.9528(8) 2.6717(5) 0.0195(19) Uani 1 1 d . . . . .
C49 C -1.0373(11) -0.9842(7) 2.6854(6) 0.0208(19) Uani 1 1 d . . . . .
H49 H -1.108710 -0.974321 2.639113 0.025 Uiso 1 1 calc R . . . .
C50 C -1.0805(11) -1.0308(7) 2.7695(6) 0.0201(19) Uani 1 1 d . . . . .
H50 H -1.182547 -1.052297 2.779973 0.024 Uiso 1 1 calc R . . . .
C51 C -0.9761(12) -1.0458(8) 2.8375(6) 0.022(2) Uani 1 1 d . . . . .
C52 C -0.8263(11) -1.0156(7) 2.8236(5) 0.0164(18) Uani 1 1 d . . . . .
C53 C -0.7794(10) -0.9687(7) 2.7395(6) 0.020(2) Uani 1 1 d . . . . .
C54 C -0.6249(11) -0.9379(8) 2.7253(6) 0.0185(19) Uani 1 1 d . . . . .
C55 C -0.5207(11) -0.9552(8) 2.7927(7) 0.024(2) Uani 1 1 d . . . . .
H55 H -0.417820 -0.934686 2.783092 0.029 Uiso 1 1 calc R . . . .
C56 C -0.5665(11) -1.0040(7) 2.8773(6) 0.021(2) Uani 1 1 d . . . . .
H56 H -0.492576 -1.016819 2.923594 0.025 Uiso 1 1 calc R . . . .
C57 C -0.7151(11) -1.0325(7) 2.8927(6) 0.0190(19) Uani 1 1 d . . . . .
C58 C -0.7627(12) -1.0800(7) 2.9802(6) 0.023(2) Uani 1 1 d . . . . .
C59 C -1.0269(12) -1.0953(8) 2.9258(6) 0.020(2) Uani 1 1 d . . . . .
C60 C -1.0871(13) -1.1683(8) 3.2000(6) 0.026(2) Uani 1 1 d . . . . .
H60 H -1.160328 -1.132516 3.227247 0.032 Uiso 1 1 calc R . . . .
C61 C -1.0569(12) -1.1167(7) 3.1178(6) 0.024(2) Uani 1 1 d . . . . .
H61 H -1.109457 -1.046071 3.088090 0.029 Uiso 1 1 calc R . . . .
C62 C -0.9506(11) -1.1668(7) 3.0778(6) 0.021(2) Uani 1 1 d . . . . .
C63 C -0.8750(11) -1.2729(7) 3.1215(6) 0.0216(19) Uani 1 1 d . . . . .
H63 H -0.803092 -1.310691 3.095413 0.026 Uiso 1 1 calc R . . . .
C64 C -0.9138(11) -1.3173(7) 3.2049(6) 0.023(2) Uani 1 1 d . . . . .
H64 H -0.863480 -1.387844 3.236649 0.027 Uiso 1 1 calc R . . . .
C65 C -0.4228(15) -0.2789(12) 1.4132(9) 0.062(3) Uani 1 1 d . U . . .
H65 H -0.370160 -0.320578 1.467935 0.075 Uiso 1 1 calc R . . . .
C66 C -0.655(2) -0.1598(14) 1.3308(11) 0.152(11) Uani 1 1 d D U . . .
H66A H -0.768159 -0.131724 1.339273 0.229 Uiso 1 1 calc R . . . .
H66B H -0.595470 -0.103315 1.306700 0.229 Uiso 1 1 calc R . . . .
H66C H -0.655296 -0.194372 1.291756 0.229 Uiso 1 1 calc R . . . .
C67 C -0.669(2) -0.247(2) 1.4876(16) 0.154(11) Uani 1 1 d . U . . .
H67A H -0.691383 -0.317361 1.511129 0.232 Uiso 1 1 calc GR . . . .
H67B H -0.773976 -0.196320 1.471788 0.232 Uiso 1 1 calc GR . . . .
H67C H -0.605713 -0.237680 1.530141 0.232 Uiso 1 1 calc GR . . . .
C68 C -0.1782(9) -0.7872(7) 2.2050(5) 0.0251(17) Uani 1 1 d . . . . .
H68 H -0.237761 -0.797919 2.163824 0.030 Uiso 1 1 calc R . . . .
C69 C 0.0779(11) -0.8301(8) 2.2928(6) 0.034(2) Uani 1 1 d . . . . .
H69A H 0.163572 -0.794722 2.262352 0.050 Uiso 1 1 calc GR . . . .
H69B H 0.129605 -0.897645 2.336420 0.050 Uiso 1 1 calc GR . . . .
H69C H 0.010666 -0.787997 2.319534 0.050 Uiso 1 1 calc GR . . . .
C70 C 0.0378(12) -0.9247(8) 2.2012(6) 0.040(2) Uani 1 1 d . . . . .
H70A H 0.053518 -0.992890 2.248256 0.060 Uiso 1 1 calc GR . . . .
H70B H 0.144066 -0.913740 2.177456 0.060 Uiso 1 1 calc GR . . . .
H70C H -0.039053 -0.921147 2.157179 0.060 Uiso 1 1 calc GR . . . .
O25 O -0.072(2) -0.5096(11) 1.7769(9) 0.127(5) Uani 1 1 d D U . . .
N10 N -0.1179(18) -0.5676(9) 1.9139(8) 0.079(3) Uani 1 1 d D U . . .
C71 C -0.0159(18) -0.5473(7) 1.8466(7) 0.053(3) Uani 1 1 d D U . . .
H71 H 0.100406 -0.564247 1.857539 0.064 Uiso 1 1 calc R . . . .
C72 C -0.052(2) -0.6209(10) 2.0015(9) 0.073(4) Uani 1 1 d . U . . .
H72A H -0.043844 -0.695510 2.019639 0.110 Uiso 1 1 calc GR . . . .
H72B H -0.125685 -0.595604 2.037536 0.110 Uiso 1 1 calc GR . . . .
H72C H 0.057510 -0.607458 2.006425 0.110 Uiso 1 1 calc GR . . . .
C73 C -0.292(3) -0.5524(18) 1.8999(16) 0.112(6) Uani 1 1 d . U . . .
H73A H -0.348539 -0.498905 1.918784 0.168 Uiso 1 1 calc GR . . . .
H73B H -0.327130 -0.617440 1.931920 0.168 Uiso 1 1 calc GR . . . .
H73C H -0.320258 -0.530422 1.839274 0.168 Uiso 1 1 calc GR . . . .
O26 O -0.8825(13) -0.4408(7) 1.6483(8) 0.089(3) Uani 1 1 d D . . . .
H26A H -0.919(10) -0.414(8) 1.5987(17) 0.133 Uiso 1 1 d DR . . . .
H26B H -0.946(7) -0.476(5) 1.676(4) 0.133 Uiso 1 1 d DR . . . .
O27 O -0.2927(18) -0.4694(12) 1.6421(8) 0.119(5) Uani 1 1 d D . . . .
H27A H -0.228(7) -0.461(5) 1.673(3) 0.179 Uiso 1 1 d DR . . . .
H27B H -0.250(9) -0.469(9) 1.598(3) 0.179 Uiso 1 1 d DR . . . .
O28 O -0.5466(11) -0.4096(11) 2.3212(9) 0.090(5) Uani 1 1 d D . . . .
H28A H -0.550(12) -0.447(3) 2.296(3) 0.134 Uiso 1 1 d DR . . . .
H28B H -0.449(4) -0.414(10) 2.333(9) 0.134 Uiso 1 1 d DR . . . .
O29 O -0.0571(8) -0.5781(6) 2.2444(4) 0.0308(15) Uani 1 1 d D . . . .
H29A H -0.110(6) -0.622(3) 2.250(5) 0.046 Uiso 1 1 d DR . . . .
H29B H -0.075(12) -0.553(4) 2.280(2) 0.046 Uiso 1 1 d DR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.554(9) . ?
Cd1 O2 2.333(8) . ?
Cd1 O15 2.313(7) . ?
Cd1 O16 2.508(8) . ?
Cd1 O21 2.317(10) . ?
Cd1 O22 2.297(10) . ?
Cd1 N8 2.309(8) 1_663 ?
Cd2 O7 2.268(7) . ?
Cd2 O8 2.519(8) . ?
Cd2 O9 2.436(10) . ?
Cd2 O10 2.412(7) . ?
Cd2 O23 2.412(8) . ?
Cd2 O24 2.277(8) . ?
Cd2 N5 2.330(8) . ?
O1 C1 1.207(14) . ?
O2 C1 1.273(13) . ?
O3 C5 1.211(11) . ?
O4 C4 1.222(11) . ?
O5 C16 1.224(11) . ?
O6 C17 1.200(10) . ?
O7 C20 1.244(12) . ?
O8 C20 1.239(13) . ?
O9 C21 1.273(13) . ?
O10 C21 1.232(13) . ?
O11 C24 1.242(11) . ?
O12 C25 1.217(10) . ?
O13 C36 1.239(10) . ?
O14 C37 1.233(11) . ?
O15 C40 1.281(13) . ?
O16 C40 1.244(13) . ?
O17 C46 1.200(12) . ?
O18 C47 1.204(12) . ?
O19 C58 1.210(12) . ?
O20 C59 1.242(13) . ?
O21 H21A 0.9208 . ?
O21 H21B 0.9185 . ?
O22 C65 1.227(15) . ?
O23 C68 1.256(12) . ?
O24 H24A 0.823(15) . ?
O24 H24B 0.825(15) . ?
N1 C2 1.461(11) . ?
N1 C4 1.416(12) . ?
N1 C5 1.395(11) . ?
N2 C16 1.392(12) . ?
N2 C17 1.399(11) . ?
N2 C18 1.454(11) . ?
N3 C22 1.483(10) . ?
N3 C24 1.376(11) . ?
N3 C25 1.394(11) . ?
N4 C36 1.392(10) . ?
N4 C37 1.380(12) . ?
N4 C38 1.497(10) . ?
N5 C41 1.350(13) . ?
N5 C45 1.351(13) . ?
N6 C43 1.442(12) . ?
N6 C46 1.394(13) . ?
N6 C47 1.417(12) . ?
N7 C58 1.393(13) . ?
N7 C59 1.395(12) . ?
N7 C62 1.459(13) . ?
N8 C60 1.347(13) . ?
N8 C64 1.330(13) . ?
N9 C65 1.280(16) . ?
N9 C66 1.4395(17) . ?
N9 C67 1.493(19) . ?
N11 C68 1.321(11) . ?
N11 C69 1.488(11) . ?
N11 C70 1.450(11) . ?
C1 C2 1.547(13) . ?
C2 H2 1.0000 . ?
C2 C3 1.523(13) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C12 1.465(13) . ?
C5 C6 1.483(12) . ?
C6 C7 1.390(13) . ?
C6 C11 1.388(13) . ?
C7 H7 0.9500 . ?
C7 C8 1.395(12) . ?
C8 H8 0.9500 . ?
C8 C9 1.423(11) . ?
C9 C10 1.387(13) . ?
C9 C17 1.492(12) . ?
C10 C11 1.440(14) . ?
C10 C15 1.406(13) . ?
C11 C12 1.403(12) . ?
C12 C13 1.379(13) . ?
C13 H13 0.9500 . ?
C13 C14 1.397(14) . ?
C14 H14 0.9500 . ?
C14 C15 1.359(14) . ?
C15 C16 1.498(13) . ?
C18 H18 1.0000 . ?
C18 C19 1.493(14) . ?
C18 C20 1.558(13) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C22 1.538(12) . ?
C22 H22 1.0000 . ?
C22 C23 1.562(13) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C32 1.468(12) . ?
C25 C26 1.495(12) . ?
C26 C27 1.361(13) . ?
C26 C31 1.417(12) . ?
C27 H27 0.9500 . ?
C27 C28 1.393(13) . ?
C28 H28 0.9500 . ?
C28 C29 1.402(13) . ?
C29 C30 1.427(13) . ?
C29 C37 1.459(14) . ?
C30 C31 1.391(13) . ?
C30 C35 1.432(13) . ?
C31 C32 1.436(11) . ?
C32 C33 1.374(12) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(13) . ?
C34 H34 0.9500 . ?
C34 C35 1.359(12) . ?
C35 C36 1.473(12) . ?
C38 H38 1.0000 . ?
C38 C39 1.542(12) . ?
C38 C40 1.512(13) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 H41 0.9500 . ?
C41 C42 1.384(14) . ?
C42 H42 0.9500 . ?
C42 C43 1.343(14) . ?
C43 C44 1.390(13) . ?
C44 H44 0.9500 . ?
C44 C45 1.399(14) . ?
C45 H45 0.9500 . ?
C46 C54 1.480(14) . ?
C47 C48 1.493(12) . ?
C48 C49 1.390(13) . ?
C48 C53 1.403(13) . ?
C49 H49 0.9500 . ?
C49 C50 1.408(13) . ?
C50 H50 0.9500 . ?
C50 C51 1.389(13) . ?
C51 C52 1.385(13) . ?
C51 C59 1.495(14) . ?
C52 C53 1.419(9) . ?
C52 C57 1.432(12) . ?
C53 C54 1.426(13) . ?
C54 C55 1.371(13) . ?
C55 H55 0.9500 . ?
C55 C56 1.425(15) . ?
C56 H56 0.9500 . ?
C56 C57 1.367(14) . ?
C57 C58 1.470(14) . ?
C60 H60 0.9500 . ?
C60 C61 1.359(14) . ?
C61 H61 0.9500 . ?
C61 C62 1.370(14) . ?
C62 C63 1.418(13) . ?
C63 H63 0.9500 . ?
C63 C64 1.381(15) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68 0.9500 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
O25 C71 1.164(17) . ?
N10 C71 1.391(15) . ?
N10 C72 1.452(19) . ?
N10 C73 1.43(3) . ?
C71 H71 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
O26 H26A 0.8201(16) . ?
O26 H26B 0.8201(16) . ?
O27 H27A 0.8201(16) . ?
O27 H27B 0.8201(16) . ?
O28 H28A 0.8200(17) . ?
O28 H28B 0.8200(18) . ?
O29 H29A 0.8200(16) . ?
O29 H29B 0.8199(17) . ?

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 O1 52.9(3) . . ?
O2 Cd1 O16 135.0(3) . . ?
O15 Cd1 O1 133.1(3) . . ?
O15 Cd1 O2 80.8(3) . . ?
O15 Cd1 O16 54.4(2) . . ?
O15 Cd1 O21 90.6(3) . . ?
O16 Cd1 O1 166.4(3) . . ?
O21 Cd1 O1 102.5(3) . . ?
O21 Cd1 O2 98.5(4) . . ?
O21 Cd1 O16 87.8(3) . . ?
O22 Cd1 O1 81.8(3) . . ?
O22 Cd1 O2 84.1(3) . . ?
O22 Cd1 O15 86.5(3) . . ?
O22 Cd1 O16 88.0(3) . . ?
O22 Cd1 O21 175.7(4) . . ?
O22 Cd1 N8 89.1(3) . 1_663 ?
N8 Cd1 O1 81.2(3) 1_663 . ?
N8 Cd1 O2 134.1(3) 1_663 . ?
N8 Cd1 O15 144.0(3) 1_663 . ?
N8 Cd1 O16 89.8(3) 1_663 . ?
N8 Cd1 O21 91.4(4) 1_663 . ?
O7 Cd2 O8 54.4(3) . . ?
O7 Cd2 O9 133.6(3) . . ?
O7 Cd2 O10 82.0(3) . . ?
O7 Cd2 O23 83.0(3) . . ?
O7 Cd2 O24 101.6(3) . . ?
O7 Cd2 N5 141.9(3) . . ?
O9 Cd2 O8 170.1(3) . . ?
O10 Cd2 O8 135.2(3) . . ?
O10 Cd2 O9 54.3(3) . . ?
O10 Cd2 O23 96.6(3) . . ?
O23 Cd2 O8 88.5(3) . . ?
O23 Cd2 O9 87.1(3) . . ?
O24 Cd2 O8 88.9(3) . . ?
O24 Cd2 O9 94.3(3) . . ?
O24 Cd2 O10 90.6(3) . . ?
O24 Cd2 O23 171.9(3) . . ?
O24 Cd2 N5 88.1(3) . . ?
N5 Cd2 O8 89.6(3) . . ?
N5 Cd2 O9 81.2(3) . . ?
N5 Cd2 O10 135.3(3) . . ?
N5 Cd2 O23 84.3(3) . . ?
C1 O1 Cd1 86.4(7) . . ?
C1 O2 Cd1 95.2(6) . . ?
C20 O7 Cd2 96.1(6) . . ?
C20 O8 Cd2 84.6(6) . . ?
C21 O9 Cd2 89.7(7) . . ?
C21 O10 Cd2 91.9(6) . . ?
C40 O15 Cd1 95.7(6) . . ?
C40 O16 Cd1 87.7(6) . . ?
Cd1 O21 H21A 126.2 . . ?
Cd1 O21 H21B 125.2 . . ?
H21A O21 H21B 108.5 . . ?
C65 O22 Cd1 115.7(9) . . ?
C68 O23 Cd2 116.4(6) . . ?
Cd2 O24 H24A 101(4) . . ?
Cd2 O24 H24B 100(4) . . ?
H24A O24 H24B 109(7) . . ?
C4 N1 C2 118.3(7) . . ?
C5 N1 C2 117.5(7) . . ?
C5 N1 C4 124.1(7) . . ?
C16 N2 C17 124.1(8) . . ?
C16 N2 C18 118.5(7) . . ?
C17 N2 C18 117.4(8) . . ?
C24 N3 C22 117.7(7) . . ?
C24 N3 C25 125.0(7) . . ?
C25 N3 C22 116.9(7) . . ?
C36 N4 C38 116.9(7) . . ?
C37 N4 C36 124.2(7) . . ?
C37 N4 C38 118.3(7) . . ?
C41 N5 Cd2 126.4(7) . . ?
C41 N5 C45 117.8(9) . . ?
C45 N5 Cd2 115.7(6) . . ?
C46 N6 C43 117.7(8) . . ?
C46 N6 C47 126.5(8) . . ?
C47 N6 C43 115.7(8) . . ?
C58 N7 C59 126.1(9) . . ?
C58 N7 C62 115.9(8) . . ?
C59 N7 C62 117.9(8) . . ?
C60 N8 Cd1 118.2(6) . 1_447 ?
C64 N8 Cd1 123.4(6) . 1_447 ?
C64 N8 C60 118.3(8) . . ?
C65 N9 C66 119.0(13) . . ?
C65 N9 C67 124.0(17) . . ?
C66 N9 C67 116.9(16) . . ?
C68 N11 C69 121.9(7) . . ?
C68 N11 C70 120.3(7) . . ?
C70 N11 C69 117.8(7) . . ?
O1 C1 O2 123.6(10) . . ?
O1 C1 C2 118.8(9) . . ?
O2 C1 C2 117.0(9) . . ?
N1 C2 C1 112.1(7) . . ?
N1 C2 H2 106.0 . . ?
N1 C2 C3 112.1(7) . . ?
C1 C2 H2 106.0 . . ?
C3 C2 C1 114.0(8) . . ?
C3 C2 H2 106.0 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O4 C4 N1 119.6(8) . . ?
O4 C4 C12 122.9(8) . . ?
N1 C4 C12 117.4(8) . . ?
O3 C5 N1 121.3(8) . . ?
O3 C5 C6 121.9(8) . . ?
N1 C5 C6 116.8(8) . . ?
C7 C6 C5 119.2(8) . . ?
C11 C6 C5 119.9(9) . . ?
C11 C6 C7 120.9(8) . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.6(8) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.5(8) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 C17 118.6(8) . . ?
C10 C9 C8 120.0(8) . . ?
C10 C9 C17 121.5(8) . . ?
C9 C10 C11 119.8(8) . . ?
C9 C10 C15 121.8(9) . . ?
C15 C10 C11 118.4(9) . . ?
C6 C11 C10 119.1(8) . . ?
C6 C11 C12 122.3(9) . . ?
C12 C11 C10 118.6(8) . . ?
C11 C12 C4 119.3(8) . . ?
C13 C12 C4 120.2(9) . . ?
C13 C12 C11 120.4(9) . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.8(9) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(9) . . ?
C15 C14 H14 120.0 . . ?
C10 C15 C16 117.6(9) . . ?
C14 C15 C10 121.6(9) . . ?
C14 C15 C16 120.7(8) . . ?
O5 C16 N2 121.0(9) . . ?
O5 C16 C15 119.9(8) . . ?
N2 C16 C15 119.0(8) . . ?
O6 C17 N2 121.3(8) . . ?
O6 C17 C9 122.8(8) . . ?
N2 C17 C9 115.8(7) . . ?
N2 C18 H18 105.7 . . ?
N2 C18 C19 113.4(8) . . ?
N2 C18 C20 109.7(7) . . ?
C19 C18 H18 105.7 . . ?
C19 C18 C20 115.7(8) . . ?
C20 C18 H18 105.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O7 C20 C18 116.7(8) . . ?
O8 C20 O7 124.7(10) . . ?
O8 C20 C18 118.3(9) . . ?
O9 C21 C22 115.7(10) . . ?
O10 C21 O9 124.1(10) . . ?
O10 C21 C22 120.2(8) . . ?
N3 C22 C21 110.4(7) . . ?
N3 C22 H22 106.5 . . ?
N3 C22 C23 113.4(7) . . ?
C21 C22 H22 106.5 . . ?
C21 C22 C23 113.1(7) . . ?
C23 C22 H22 106.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O11 C24 N3 121.4(8) . . ?
O11 C24 C32 120.2(8) . . ?
N3 C24 C32 118.3(7) . . ?
O12 C25 N3 121.2(8) . . ?
O12 C25 C26 121.8(8) . . ?
N3 C25 C26 116.9(7) . . ?
C27 C26 C25 121.0(8) . . ?
C27 C26 C31 120.0(8) . . ?
C31 C26 C25 119.0(8) . . ?
C26 C27 H27 119.3 . . ?
C26 C27 C28 121.3(9) . . ?
C28 C27 H27 119.3 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.6(9) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C30 118.0(9) . . ?
C28 C29 C37 121.7(9) . . ?
C30 C29 C37 120.3(8) . . ?
C29 C30 C35 120.0(9) . . ?
C31 C30 C29 120.6(8) . . ?
C31 C30 C35 119.4(8) . . ?
C26 C31 C32 120.9(8) . . ?
C30 C31 C26 119.5(7) . . ?
C30 C31 C32 119.6(8) . . ?
C31 C32 C24 118.7(8) . . ?
C33 C32 C24 122.0(8) . . ?
C33 C32 C31 119.2(8) . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.6(8) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 119.1 . . ?
C35 C34 C33 121.8(8) . . ?
C35 C34 H34 119.1 . . ?
C30 C35 C36 118.5(8) . . ?
C34 C35 C30 119.4(8) . . ?
C34 C35 C36 122.1(8) . . ?
O13 C36 N4 121.1(7) . . ?
O13 C36 C35 120.8(8) . . ?
N4 C36 C35 118.1(7) . . ?
O14 C37 N4 121.3(9) . . ?
O14 C37 C29 121.7(9) . . ?
N4 C37 C29 117.0(8) . . ?
N4 C38 H38 105.3 . . ?
N4 C38 C39 113.0(7) . . ?
N4 C38 C40 111.7(7) . . ?
C39 C38 H38 105.3 . . ?
C40 C38 H38 105.3 . . ?
C40 C38 C39 115.3(8) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O15 C40 C38 117.6(9) . . ?
O16 C40 O15 122.1(10) . . ?
O16 C40 C38 120.1(9) . . ?
N5 C41 H41 119.3 . . ?
N5 C41 C42 121.4(10) . . ?
C42 C41 H41 119.3 . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 120.9(10) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 N6 121.3(9) . . ?
C42 C43 C44 119.5(9) . . ?
C44 C43 N6 119.2(9) . . ?
C43 C44 H44 121.2 . . ?
C43 C44 C45 117.6(9) . . ?
C45 C44 H44 121.2 . . ?
N5 C45 C44 122.8(9) . . ?
N5 C45 H45 118.6 . . ?
C44 C45 H45 118.6 . . ?
O17 C46 N6 120.9(9) . . ?
O17 C46 C54 123.2(9) . . ?
N6 C46 C54 115.9(8) . . ?
O18 C47 N6 120.7(8) . . ?
O18 C47 C48 123.7(8) . . ?
N6 C47 C48 115.5(8) . . ?
C49 C48 C47 118.5(8) . . ?
C49 C48 C53 121.4(9) . . ?
C53 C48 C47 120.1(8) . . ?
C48 C49 H49 120.8 . . ?
C48 C49 C50 118.5(9) . . ?
C50 C49 H49 120.8 . . ?
C49 C50 H50 119.5 . . ?
C51 C50 C49 121.0(9) . . ?
C51 C50 H50 119.5 . . ?
C50 C51 C59 119.3(9) . . ?
C52 C51 C50 120.4(9) . . ?
C52 C51 C59 120.4(8) . . ?
C51 C52 C53 119.8(7) . . ?
C51 C52 C57 121.3(9) . . ?
C53 C52 C57 118.8(8) . . ?
C48 C53 C52 118.9(7) . . ?
C48 C53 C54 121.4(9) . . ?
C52 C53 C54 119.7(7) . . ?
C53 C54 C46 120.2(8) . . ?
C55 C54 C46 119.7(9) . . ?
C55 C54 C53 120.2(9) . . ?
C54 C55 H55 119.9 . . ?
C54 C55 C56 120.1(9) . . ?
C56 C55 H55 119.9 . . ?
C55 C56 H56 119.5 . . ?
C57 C56 C55 121.0(8) . . ?
C57 C56 H56 119.5 . . ?
C52 C57 C58 119.5(9) . . ?
C56 C57 C52 120.1(9) . . ?
C56 C57 C58 120.4(8) . . ?
O19 C58 N7 120.5(9) . . ?
O19 C58 C57 122.7(9) . . ?
N7 C58 C57 116.7(8) . . ?
O20 C59 N7 121.6(9) . . ?
O20 C59 C51 122.7(9) . . ?
N7 C59 C51 115.7(9) . . ?
N8 C60 H60 119.1 . . ?
N8 C60 C61 121.8(9) . . ?
C61 C60 H60 119.1 . . ?
C60 C61 H61 120.1 . . ?
C60 C61 C62 119.9(9) . . ?
C62 C61 H61 120.1 . . ?
C61 C62 N7 120.8(9) . . ?
C61 C62 C63 120.1(9) . . ?
C63 C62 N7 119.1(9) . . ?
C62 C63 H63 122.5 . . ?
C64 C63 C62 115.1(9) . . ?
C64 C63 H63 122.5 . . ?
N8 C64 C63 124.9(9) . . ?
N8 C64 H64 117.5 . . ?
C63 C64 H64 117.5 . . ?
O22 C65 N9 127.7(15) . . ?
O22 C65 H65 116.2 . . ?
N9 C65 H65 116.2 . . ?
N9 C66 H66A 109.5 . . ?
N9 C66 H66B 109.5 . . ?
N9 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N9 C67 H67A 109.5 . . ?
N9 C67 H67B 109.5 . . ?
N9 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O23 C68 N11 124.2(8) . . ?
O23 C68 H68 117.9 . . ?
N11 C68 H68 117.9 . . ?
N11 C69 H69A 109.5 . . ?
N11 C69 H69B 109.5 . . ?
N11 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N11 C70 H70A 109.5 . . ?
N11 C70 H70B 109.5 . . ?
N11 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C71 N10 C72 121.9(14) . . ?
C71 N10 C73 121.1(16) . . ?
C73 N10 C72 116.2(14) . . ?
O25 C71 N10 120.4(16) . . ?
O25 C71 H71 119.8 . . ?
N10 C71 H71 119.8 . . ?
N10 C72 H72A 109.5 . . ?
N10 C72 H72B 109.5 . . ?
N10 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N10 C73 H73A 109.5 . . ?
N10 C73 H73B 109.5 . . ?
N10 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
H26A O26 H26B 108(6) . . ?
H27A O27 H27B 111(6) . . ?
H28A O28 H28B 108(6) . . ?
H29A O29 H29B 114(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C1 O2 13.5(12) . . . . ?
Cd1 O1 C1 C2 -157.8(9) . . . . ?
Cd1 O2 C1 O1 -14.8(13) . . . . ?
Cd1 O2 C1 C2 156.6(8) . . . . ?
Cd1 O15 C40 O16 -1.8(11) . . . . ?
Cd1 O15 C40 C38 172.7(7) . . . . ?
Cd1 O16 C40 O15 1.7(10) . . . . ?
Cd1 O16 C40 C38 -172.7(8) . . . . ?
Cd1 O22 C65 N9 168.6(11) . . . . ?
Cd1 N8 C60 C61 175.1(8) 1_447 . . . ?
Cd1 N8 C64 C63 -175.3(7) 1_447 . . . ?
Cd2 O7 C20 O8 -5.6(10) . . . . ?
Cd2 O7 C20 C18 168.3(7) . . . . ?
Cd2 O8 C20 O7 5.0(9) . . . . ?
Cd2 O8 C20 C18 -168.8(8) . . . . ?
Cd2 O9 C21 O10 0.4(10) . . . . ?
Cd2 O9 C21 C22 -177.2(6) . . . . ?
Cd2 O10 C21 O9 -0.4(10) . . . . ?
Cd2 O10 C21 C22 177.1(7) . . . . ?
Cd2 O23 C68 N11 -175.2(6) . . . . ?
Cd2 N5 C41 C42 176.9(7) . . . . ?
Cd2 N5 C45 C44 -175.8(7) . . . . ?
O1 C1 C2 N1 -168.0(10) . . . . ?
O1 C1 C2 C3 -39.4(14) . . . . ?
O2 C1 C2 N1 20.2(13) . . . . ?
O2 C1 C2 C3 148.8(10) . . . . ?
O3 C5 C6 C7 -0.7(12) . . . . ?
O3 C5 C6 C11 179.9(8) . . . . ?
O4 C4 C12 C11 176.2(8) . . . . ?
O4 C4 C12 C13 -3.7(13) . . . . ?
O9 C21 C22 N3 -165.2(8) . . . . ?
O9 C21 C22 C23 -37.0(11) . . . . ?
O10 C21 C22 N3 17.1(11) . . . . ?
O10 C21 C22 C23 145.3(9) . . . . ?
O11 C24 C32 C31 -172.6(8) . . . . ?
O11 C24 C32 C33 4.2(13) . . . . ?
O12 C25 C26 C27 6.1(13) . . . . ?
O12 C25 C26 C31 -171.6(8) . . . . ?
O17 C46 C54 C53 -176.9(9) . . . . ?
O17 C46 C54 C55 2.4(16) . . . . ?
O18 C47 C48 C49 2.7(15) . . . . ?
O18 C47 C48 C53 -175.6(10) . . . . ?
N1 C4 C12 C11 -2.1(12) . . . . ?
N1 C4 C12 C13 178.0(8) . . . . ?
N1 C5 C6 C7 177.7(7) . . . . ?
N1 C5 C6 C11 -1.7(11) . . . . ?
N2 C18 C20 O7 26.5(11) . . . . ?
N2 C18 C20 O8 -159.2(8) . . . . ?
N3 C24 C32 C31 10.0(12) . . . . ?
N3 C24 C32 C33 -173.2(8) . . . . ?
N3 C25 C26 C27 -174.8(8) . . . . ?
N3 C25 C26 C31 7.5(11) . . . . ?
N4 C38 C40 O15 14.7(11) . . . . ?
N4 C38 C40 O16 -170.6(8) . . . . ?
N5 C41 C42 C43 -1.1(15) . . . . ?
N6 C43 C44 C45 179.4(8) . . . . ?
N6 C46 C54 C53 5.2(14) . . . . ?
N6 C46 C54 C55 -175.5(9) . . . . ?
N6 C47 C48 C49 178.6(9) . . . . ?
N6 C47 C48 C53 0.4(14) . . . . ?
N7 C62 C63 C64 177.6(9) . . . . ?
N8 C60 C61 C62 -0.6(15) . . . . ?
C2 N1 C4 O4 3.0(12) . . . . ?
C2 N1 C4 C12 -178.5(7) . . . . ?
C2 N1 C5 O3 -1.2(11) . . . . ?
C2 N1 C5 C6 -179.5(7) . . . . ?
C4 N1 C2 C1 60.9(10) . . . . ?
C4 N1 C2 C3 -68.7(10) . . . . ?
C4 N1 C5 O3 -177.7(8) . . . . ?
C4 N1 C5 C6 3.9(11) . . . . ?
C4 C12 C13 C14 176.8(9) . . . . ?
C5 N1 C2 C1 -115.9(9) . . . . ?
C5 N1 C2 C3 114.5(9) . . . . ?
C5 N1 C4 O4 179.5(8) . . . . ?
C5 N1 C4 C12 -2.0(12) . . . . ?
C5 C6 C7 C8 -176.6(8) . . . . ?
C5 C6 C11 C10 177.9(8) . . . . ?
C5 C6 C11 C12 -2.3(13) . . . . ?
C6 C7 C8 C9 -0.7(12) . . . . ?
C6 C11 C12 C4 4.3(12) . . . . ?
C6 C11 C12 C13 -175.8(8) . . . . ?
C7 C6 C11 C10 -1.5(13) . . . . ?
C7 C6 C11 C12 178.3(8) . . . . ?
C7 C8 C9 C10 -2.6(13) . . . . ?
C7 C8 C9 C17 177.7(8) . . . . ?
C8 C9 C10 C11 3.8(13) . . . . ?
C8 C9 C10 C15 -176.1(9) . . . . ?
C8 C9 C17 O6 -3.5(13) . . . . ?
C8 C9 C17 N2 176.3(7) . . . . ?
C9 C10 C11 C6 -1.8(13) . . . . ?
C9 C10 C11 C12 178.4(8) . . . . ?
C9 C10 C15 C14 178.4(10) . . . . ?
C9 C10 C15 C16 -2.1(14) . . . . ?
C10 C9 C17 O6 176.8(8) . . . . ?
C10 C9 C17 N2 -3.4(12) . . . . ?
C10 C11 C12 C4 -175.9(8) . . . . ?
C10 C11 C12 C13 4.0(13) . . . . ?
C10 C15 C16 O5 178.1(9) . . . . ?
C10 C15 C16 N2 0.5(13) . . . . ?
C11 C6 C7 C8 2.8(13) . . . . ?
C11 C10 C15 C14 -1.5(15) . . . . ?
C11 C10 C15 C16 178.0(9) . . . . ?
C11 C12 C13 C14 -3.1(14) . . . . ?
C12 C13 C14 C15 -0.1(15) . . . . ?
C13 C14 C15 C10 2.5(16) . . . . ?
C13 C14 C15 C16 -177.1(9) . . . . ?
C14 C15 C16 O5 -2.3(15) . . . . ?
C14 C15 C16 N2 -179.9(9) . . . . ?
C15 C10 C11 C6 178.1(9) . . . . ?
C15 C10 C11 C12 -1.7(13) . . . . ?
C16 N2 C17 O6 -178.3(8) . . . . ?
C16 N2 C17 C9 1.8(13) . . . . ?
C16 N2 C18 C19 109.2(10) . . . . ?
C16 N2 C18 C20 -119.7(9) . . . . ?
C17 N2 C16 O5 -178.1(8) . . . . ?
C17 N2 C16 C15 -0.5(14) . . . . ?
C17 N2 C18 C19 -71.0(10) . . . . ?
C17 N2 C18 C20 60.1(10) . . . . ?
C17 C9 C10 C11 -176.5(8) . . . . ?
C17 C9 C10 C15 3.6(14) . . . . ?
C18 N2 C16 O5 1.6(13) . . . . ?
C18 N2 C16 C15 179.2(8) . . . . ?
C18 N2 C17 O6 1.9(12) . . . . ?
C18 N2 C17 C9 -177.9(7) . . . . ?
C19 C18 C20 O7 156.4(8) . . . . ?
C19 C18 C20 O8 -29.3(12) . . . . ?
C22 N3 C24 O11 0.5(12) . . . . ?
C22 N3 C24 C32 177.9(8) . . . . ?
C22 N3 C25 O12 -7.5(11) . . . . ?
C22 N3 C25 C26 173.4(7) . . . . ?
C24 N3 C22 C21 67.5(9) . . . . ?
C24 N3 C22 C23 -60.5(10) . . . . ?
C24 N3 C25 O12 -179.5(8) . . . . ?
C24 N3 C25 C26 1.5(12) . . . . ?
C24 C32 C33 C34 -177.1(8) . . . . ?
C25 N3 C22 C21 -105.0(8) . . . . ?
C25 N3 C22 C23 126.9(8) . . . . ?
C25 N3 C24 O11 172.4(8) . . . . ?
C25 N3 C24 C32 -10.2(12) . . . . ?
C25 C26 C27 C28 -175.7(9) . . . . ?
C25 C26 C31 C30 174.9(8) . . . . ?
C25 C26 C31 C32 -7.3(12) . . . . ?
C26 C27 C28 C29 0.0(16) . . . . ?
C26 C31 C32 C24 -1.4(12) . . . . ?
C26 C31 C32 C33 -178.3(8) . . . . ?
C27 C26 C31 C30 -2.8(13) . . . . ?
C27 C26 C31 C32 174.9(9) . . . . ?
C27 C28 C29 C30 -1.2(16) . . . . ?
C27 C28 C29 C37 -179.2(9) . . . . ?
C28 C29 C30 C31 0.4(15) . . . . ?
C28 C29 C30 C35 -177.0(9) . . . . ?
C28 C29 C37 O14 7.5(16) . . . . ?
C28 C29 C37 N4 -171.9(10) . . . . ?
C29 C30 C31 C26 1.6(13) . . . . ?
C29 C30 C31 C32 -176.2(8) . . . . ?
C29 C30 C35 C34 176.4(9) . . . . ?
C29 C30 C35 C36 -5.9(13) . . . . ?
C30 C29 C37 O14 -170.5(9) . . . . ?
C30 C29 C37 N4 10.1(14) . . . . ?
C30 C31 C32 C24 176.4(8) . . . . ?
C30 C31 C32 C33 -0.5(12) . . . . ?
C30 C35 C36 O13 -178.8(8) . . . . ?
C30 C35 C36 N4 -0.5(12) . . . . ?
C31 C26 C27 C28 2.0(15) . . . . ?
C31 C30 C35 C34 -1.0(13) . . . . ?
C31 C30 C35 C36 176.7(8) . . . . ?
C31 C32 C33 C34 -0.3(12) . . . . ?
C32 C33 C34 C35 0.5(13) . . . . ?
C33 C34 C35 C30 0.2(13) . . . . ?
C33 C34 C35 C36 -177.5(8) . . . . ?
C34 C35 C36 O13 -1.2(13) . . . . ?
C34 C35 C36 N4 177.2(8) . . . . ?
C35 C30 C31 C26 178.9(8) . . . . ?
C35 C30 C31 C32 1.2(13) . . . . ?
C36 N4 C37 O14 163.1(9) . . . . ?
C36 N4 C37 C29 -17.5(13) . . . . ?
C36 N4 C38 C39 135.4(8) . . . . ?
C36 N4 C38 C40 -92.6(9) . . . . ?
C37 N4 C36 O13 -168.8(8) . . . . ?
C37 N4 C36 C35 12.8(12) . . . . ?
C37 N4 C38 C39 -53.0(11) . . . . ?
C37 N4 C38 C40 78.9(9) . . . . ?
C37 C29 C30 C31 178.4(9) . . . . ?
C37 C29 C30 C35 1.1(14) . . . . ?
C38 N4 C36 O13 2.2(11) . . . . ?
C38 N4 C36 C35 -176.2(7) . . . . ?
C38 N4 C37 O14 -7.8(13) . . . . ?
C38 N4 C37 C29 171.6(8) . . . . ?
C39 C38 C40 O15 145.5(9) . . . . ?
C39 C38 C40 O16 -39.9(13) . . . . ?
C41 N5 C45 C44 1.4(14) . . . . ?
C41 C42 C43 N6 -178.1(9) . . . . ?
C41 C42 C43 C44 0.7(14) . . . . ?
C42 C43 C44 C45 0.6(14) . . . . ?
C43 N6 C46 O17 -2.1(14) . . . . ?
C43 N6 C46 C54 175.8(9) . . . . ?
C43 N6 C47 O18 -2.4(14) . . . . ?
C43 N6 C47 C48 -178.4(8) . . . . ?
C43 C44 C45 N5 -1.7(15) . . . . ?
C45 N5 C41 C42 0.0(13) . . . . ?
C46 N6 C43 C42 -93.1(11) . . . . ?
C46 N6 C43 C44 88.1(11) . . . . ?
C46 N6 C47 O18 -178.4(10) . . . . ?
C46 N6 C47 C48 5.5(14) . . . . ?
C46 C54 C55 C56 -179.4(10) . . . . ?
C47 N6 C43 C42 90.5(11) . . . . ?
C47 N6 C43 C44 -88.3(10) . . . . ?
C47 N6 C46 O17 173.8(9) . . . . ?
C47 N6 C46 C54 -8.2(14) . . . . ?
C47 C48 C49 C50 -176.9(9) . . . . ?
C47 C48 C53 C52 176.7(7) . . . . ?
C47 C48 C53 C54 -2.8(15) . . . . ?
C48 C49 C50 C51 -0.3(15) . . . . ?
C48 C53 C54 C46 0.0(14) . . . . ?
C48 C53 C54 C55 -179.4(9) . . . . ?
C49 C48 C53 C52 -1.4(13) . . . . ?
C49 C48 C53 C54 179.0(9) . . . . ?
C49 C50 C51 C52 -0.5(15) . . . . ?
C49 C50 C51 C59 179.8(9) . . . . ?
C50 C51 C52 C53 0.3(13) . . . . ?
C50 C51 C52 C57 -178.6(9) . . . . ?
C50 C51 C59 O20 -3.5(16) . . . . ?
C50 C51 C59 N7 177.1(9) . . . . ?
C51 C52 C53 C48 0.6(10) . . . . ?
C51 C52 C53 C54 -179.8(11) . . . . ?
C51 C52 C57 C56 178.6(9) . . . . ?
C51 C52 C57 C58 -1.8(14) . . . . ?
C52 C51 C59 O20 176.7(9) . . . . ?
C52 C51 C59 N7 -2.7(14) . . . . ?
C52 C53 C54 C46 -179.6(8) . . . . ?
C52 C53 C54 C55 1.1(12) . . . . ?
C52 C57 C58 O19 -172.4(9) . . . . ?
C52 C57 C58 N7 3.9(13) . . . . ?
C53 C48 C49 C50 1.3(16) . . . . ?
C53 C52 C57 C56 -0.3(12) . . . . ?
C53 C52 C57 C58 179.3(7) . . . . ?
C53 C54 C55 C56 0.0(14) . . . . ?
C54 C55 C56 C57 -1.2(15) . . . . ?
C55 C56 C57 C52 1.3(15) . . . . ?
C55 C56 C57 C58 -178.3(9) . . . . ?
C56 C57 C58 O19 7.3(15) . . . . ?
C56 C57 C58 N7 -176.5(9) . . . . ?
C57 C52 C53 C48 179.5(11) . . . . ?
C57 C52 C53 C54 -0.9(10) . . . . ?
C58 N7 C59 O20 -174.1(10) . . . . ?
C58 N7 C59 C51 5.3(14) . . . . ?
C58 N7 C62 C61 100.3(11) . . . . ?
C58 N7 C62 C63 -79.1(11) . . . . ?
C59 N7 C58 O19 170.4(9) . . . . ?
C59 N7 C58 C57 -6.0(14) . . . . ?
C59 N7 C62 C61 -78.8(12) . . . . ?
C59 N7 C62 C63 101.9(10) . . . . ?
C59 C51 C52 C53 -180.0(8) . . . . ?
C59 C51 C52 C57 1.2(15) . . . . ?
C60 N8 C64 C63 -0.6(15) . . . . ?
C60 C61 C62 N7 -177.9(9) . . . . ?
C60 C61 C62 C63 1.4(15) . . . . ?
C61 C62 C63 C64 -1.8(14) . . . . ?
C62 N7 C58 O19 -8.6(14) . . . . ?
C62 N7 C58 C57 175.0(8) . . . . ?
C62 N7 C59 O20 4.9(14) . . . . ?
C62 N7 C59 C51 -175.7(9) . . . . ?
C62 C63 C64 N8 1.4(15) . . . . ?
C64 N8 C60 C61 0.1(15) . . . . ?
C66 N9 C65 O22 -7(2) . . . . ?
C67 N9 C65 O22 176.2(14) . . . . ?
C69 N11 C68 O23 -3.5(13) . . . . ?
C70 N11 C68 O23 177.8(9) . . . . ?
C72 N10 C71 O25 175.7(13) . . . . ?
C73 N10 C71 O25 6(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 1537526'
_audit_update_record             
;
2017-03-13 deposited with the CCDC.
2017-03-28 downloaded from the CCDC.
;
_audit_creation_date             2017-03-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H40 N8 O16 Zn2, C0.3 H2.3 O'
_chemical_formula_sum            'C60.30 H42.30 N8 O17 Zn2'
_chemical_formula_weight         1281.66
_chemical_absolute_configuration syn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0070 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0120 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3120 1.4670 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   17.345(4)
_cell_length_b                   22.362(5)
_cell_length_c                   13.817(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5359.2(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    89192
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.981
_cell_measurement_theta_min      1.474
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.982
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            89192
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.984
_diffrn_reflns_theta_min         1.474
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_source                   'MX1 beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.826
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                11756
_reflns_number_total             12785
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2014)'
_refine_diff_density_max         1.522
_refine_diff_density_min         -1.475
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details 
;
 Flack x determined using 4819 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.034(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     800
_refine_ls_number_reflns         12785
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0617
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1289P)²+2.7002P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1750
_refine_ls_wR_factor_ref         0.1795
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C61-O17
 1.4 with sigma of 0.005
 C61-C44_$1
 3.4 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C61) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: H17(0.7) H17A(0.7) C61(0.3) H61A(0.3) H61B(0.3) H61C(0.3)
5.a Free rotating group:
 O17(H17,H17A)
5.b Ternary CH refined with riding coordinates:
 C2(H2), C18(H18), C22(H22), C38(H38)
5.c Me refined with riding coordinates:
 C39(H39A,H39B,H39C)
5.d Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C13(H13), C14(H14), C27(H27), C28(H28), C33(H33), C34(H34),
 C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47), C49(H49), C50(H50),
  C51(H51), C52(H52), C54(H54), C55(H55), C56(H56), C57(H57), C59(H59), C60(H60)
5.e Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C19(H19A,H19B,H19C), C23(H23A,H23B,H23C), C61(H61A,H61B,H61C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.72730(3) 0.76715(3) 0.99115(4) 0.03133(16) Uani 1 1 d . . . . .
Zn2 Zn 0.22190(3) 0.73534(3) 0.50306(4) 0.03338(17) Uani 1 1 d . . . . .
O1 O 0.7160(3) 0.83029(19) 0.8985(3) 0.0468(10) Uani 1 1 d . . . . .
O2 O 0.8349(3) 0.8664(2) 0.9239(4) 0.0581(12) Uani 1 1 d . . . . .
O3 O 0.6371(3) 0.9316(2) 0.9754(3) 0.0535(11) Uani 1 1 d . . . . .
O4 O 0.6891(3) 0.9349(4) 0.6527(4) 0.083(2) Uani 1 1 d . . . . .
O5 O 0.2519(2) 0.8612(2) 0.8720(3) 0.0425(9) Uani 1 1 d . . . . .
O6 O 0.2902(3) 0.9075(2) 0.5558(3) 0.0491(10) Uani 1 1 d . . . . .
O7 O 0.1133(3) 0.8245(3) 0.5778(4) 0.0604(13) Uani 1 1 d . . . . .
O8 O 0.2320(3) 0.7916(2) 0.6087(3) 0.0479(10) Uani 1 1 d . . . . .
O9 O 0.2472(2) 0.65812(17) 0.5553(3) 0.0402(9) Uani 1 1 d . . . . .
O10 O 0.1269(2) 0.62551(19) 0.5770(3) 0.0410(9) Uani 1 1 d . . . . .
O11 O 0.2465(2) 0.58567(16) 0.7610(3) 0.0330(7) Uani 1 1 d . . . . .
O12 O 0.3678(2) 0.5549(2) 0.4754(3) 0.0402(9) Uani 1 1 d . . . . .
O13 O 0.7195(2) 0.61724(17) 0.7118(3) 0.0359(8) Uani 1 1 d . . . . .
O14 O 0.6057(2) 0.57494(18) 0.9998(3) 0.0406(8) Uani 1 1 d . . . . .
O15 O 0.8291(2) 0.6771(2) 0.8977(3) 0.0398(8) Uani 1 1 d . . . . .
O16 O 0.7031(2) 0.69507(16) 0.9210(3) 0.0326(7) Uani 1 1 d . . . . .
N1 N 0.6647(3) 0.9293(2) 0.8142(4) 0.0397(10) Uani 1 1 d . . . . .
N2 N 0.2701(3) 0.8874(2) 0.7146(3) 0.0397(10) Uani 1 1 d . . . . .
N3 N 0.3074(2) 0.55801(19) 0.6214(3) 0.0297(8) Uani 1 1 d . . . . .
N4 N 0.6651(3) 0.58600(19) 0.8533(3) 0.0321(9) Uani 1 1 d . . . . .
N5 N 0.6324(3) 0.7672(2) 1.0837(4) 0.0353(9) Uani 1 1 d . . . . .
N6 N 0.3188(3) 0.7457(2) 1.4166(4) 0.0363(9) Uani 1 1 d . . . . .
N7 N 0.1336(2) 0.7369(2) 0.4067(3) 0.0336(9) Uani 1 1 d . . . . .
N8 N -0.1831(2) 0.7685(2) 0.0857(3) 0.0322(8) Uani 1 1 d . . . . .
C1 C 0.7681(4) 0.8700(3) 0.8912(4) 0.0428(12) Uani 1 1 d . . . . .
C2 C 0.7483(4) 0.9271(3) 0.8341(4) 0.0428(13) Uani 1 1 d . . . . .
H2 H 0.775375 0.924511 0.770370 0.051 Uiso 1 1 calc R . . . .
C3 C 0.7776(5) 0.9829(3) 0.8849(6) 0.0605(18) Uani 1 1 d . . . . .
H3A H 0.763727 1.018317 0.846918 0.091 Uiso 1 1 calc GR . . . .
H3B H 0.833830 0.980744 0.891334 0.091 Uiso 1 1 calc GR . . . .
H3C H 0.754229 0.985726 0.949343 0.091 Uiso 1 1 calc GR . . . .
C4 C 0.6137(4) 0.9267(3) 0.8928(4) 0.0424(12) Uani 1 1 d . . . . .
C5 C 0.6410(4) 0.9294(3) 0.7173(4) 0.0480(15) Uani 1 1 d . . . . .
C6 C 0.5580(4) 0.9248(3) 0.6958(4) 0.0410(12) Uani 1 1 d . . . . .
C7 C 0.5315(4) 0.9262(3) 0.6024(4) 0.0472(14) Uani 1 1 d . . . . .
H7 H 0.566832 0.931995 0.550712 0.057 Uiso 1 1 calc R . . . .
C8 C 0.4514(4) 0.9192(3) 0.5819(4) 0.0461(14) Uani 1 1 d . . . . .
H8 H 0.433527 0.921679 0.517077 0.055 Uiso 1 1 calc R . . . .
C9 C 0.4003(3) 0.9087(2) 0.6556(4) 0.0351(11) Uani 1 1 d . . . . .
C10 C 0.4277(3) 0.9067(2) 0.7533(4) 0.0343(10) Uani 1 1 d . . . . .
C11 C 0.5068(4) 0.9161(2) 0.7741(4) 0.0370(11) Uani 1 1 d . . . . .
C12 C 0.5328(4) 0.9156(3) 0.8697(4) 0.0398(12) Uani 1 1 d . . . . .
C13 C 0.4816(4) 0.9025(3) 0.9440(4) 0.0454(13) Uani 1 1 d . . . . .
H13 H 0.499231 0.901179 1.009022 0.055 Uiso 1 1 calc R . . . .
C14 C 0.4037(4) 0.8911(3) 0.9229(4) 0.0436(13) Uani 1 1 d . . . . .
H14 H 0.369387 0.881786 0.974297 0.052 Uiso 1 1 calc R . . . .
C15 C 0.3760(3) 0.8931(2) 0.8299(4) 0.0360(11) Uani 1 1 d . . . . .
C16 C 0.2949(3) 0.8789(2) 0.8095(4) 0.0372(11) Uani 1 1 d . . . . .
C17 C 0.3171(4) 0.9023(3) 0.6355(4) 0.0415(12) Uani 1 1 d . . . . .
C18 C 0.1875(4) 0.8769(4) 0.6942(5) 0.0520(15) Uani 1 1 d . . . . .
H18 H 0.164470 0.861683 0.755819 0.062 Uiso 1 1 calc R . . . .
C19 C 0.1441(5) 0.9340(4) 0.6692(7) 0.072(3) Uani 1 1 d . . . . .
H19A H 0.137748 0.958236 0.727776 0.108 Uiso 1 1 calc GR . . . .
H19B H 0.093322 0.923780 0.642952 0.108 Uiso 1 1 calc GR . . . .
H19C H 0.173349 0.956699 0.620951 0.108 Uiso 1 1 calc GR . . . .
C20 C 0.1751(4) 0.8280(3) 0.6192(4) 0.0445(13) Uani 1 1 d . . . . .
C21 C 0.1965(3) 0.6170(2) 0.5707(4) 0.0361(11) Uani 1 1 d . . . . .
C22 C 0.2309(3) 0.5545(2) 0.5731(4) 0.0324(10) Uani 1 1 d . . . . .
H22 H 0.241579 0.543649 0.504139 0.039 Uiso 1 1 calc R . . . .
C23 C 0.1800(3) 0.5058(3) 0.6123(4) 0.0405(12) Uani 1 1 d . . . . .
H23A H 0.209842 0.468726 0.618428 0.061 Uiso 1 1 calc GR . . . .
H23B H 0.136646 0.499246 0.568106 0.061 Uiso 1 1 calc GR . . . .
H23C H 0.160375 0.517528 0.676052 0.061 Uiso 1 1 calc GR . . . .
C24 C 0.3066(3) 0.5735(2) 0.7202(3) 0.0277(9) Uani 1 1 d . . . . .
C25 C 0.3729(3) 0.5613(2) 0.5625(4) 0.0321(10) Uani 1 1 d . . . . .
C26 C 0.4466(3) 0.5726(2) 0.6125(4) 0.0289(9) Uani 1 1 d . . . . .
C27 C 0.5130(3) 0.5800(2) 0.5581(4) 0.0344(10) Uani 1 1 d . . . . .
H27 H 0.510484 0.578968 0.489487 0.041 Uiso 1 1 calc R . . . .
C28 C 0.5847(3) 0.5891(2) 0.6048(4) 0.0335(10) Uani 1 1 d . . . . .
H28 H 0.630063 0.595675 0.567762 0.040 Uiso 1 1 calc R . . . .
C29 C 0.5882(3) 0.5883(2) 0.7049(4) 0.0291(9) Uani 1 1 d . . . . .
C30 C 0.5217(3) 0.58013(18) 0.7610(3) 0.0264(8) Uani 1 1 d . . . . .
C31 C 0.4497(3) 0.57500(19) 0.7149(3) 0.0262(9) Uani 1 1 d . . . . .
C32 C 0.3822(3) 0.57349(19) 0.7698(3) 0.0273(9) Uani 1 1 d . . . . .
C33 C 0.3864(3) 0.5766(2) 0.8695(4) 0.0318(10) Uani 1 1 d . . . . .
H33 H 0.340216 0.578111 0.906399 0.038 Uiso 1 1 calc R . . . .
C34 C 0.4575(3) 0.5775(2) 0.9168(4) 0.0314(10) Uani 1 1 d . . . . .
H34 H 0.459836 0.576989 0.985525 0.038 Uiso 1 1 calc R . . . .
C35 C 0.5242(3) 0.5790(2) 0.8627(3) 0.0280(9) Uani 1 1 d . . . . .
C36 C 0.6001(3) 0.5798(2) 0.9123(4) 0.0321(10) Uani 1 1 d . . . . .
C37 C 0.6625(3) 0.5986(2) 0.7537(4) 0.0306(9) Uani 1 1 d . . . . .
C38 C 0.7406(3) 0.5938(2) 0.9012(4) 0.0359(11) Uani 1 1 d . . . . .
H38 H 0.733034 0.581374 0.970134 0.043 Uiso 1 1 calc R . . . .
C39 C 0.8043(4) 0.5533(3) 0.8606(5) 0.0480(15) Uani 1 1 d . . . . .
H39A H 0.852482 0.560750 0.895597 0.072 Uiso 1 1 calc R . . . .
H39B H 0.789326 0.511300 0.868682 0.072 Uiso 1 1 calc R . . . .
H39C H 0.811683 0.561897 0.791730 0.072 Uiso 1 1 calc R . . . .
C40 C 0.7618(3) 0.6600(2) 0.9038(4) 0.0328(10) Uani 1 1 d . . . . .
C41 C 0.5919(3) 0.7169(3) 1.0949(5) 0.0414(12) Uani 1 1 d . . . . .
H41 H 0.606190 0.683046 1.057607 0.050 Uiso 1 1 calc R . . . .
C42 C 0.5301(3) 0.7114(3) 1.1579(5) 0.0406(12) Uani 1 1 d . . . . .
H42 H 0.502194 0.674874 1.160626 0.049 Uiso 1 1 calc R . . . .
C43 C 0.5088(3) 0.7588(3) 1.2171(4) 0.0380(11) Uani 1 1 d . . . . .
C44 C 0.5531(4) 0.8106(3) 1.2083(6) 0.0564(18) Uani 1 1 d D . . . .
H44 H 0.542555 0.844057 1.248595 0.068 Uiso 1 1 calc R . . . .
C45 C 0.6129(4) 0.8136(3) 1.1405(5) 0.0497(15) Uani 1 1 d . . . . .
H45 H 0.640824 0.849976 1.134338 0.060 Uiso 1 1 calc R . . . .
C46 C 0.3542(4) 0.6962(3) 1.3828(5) 0.0504(15) Uani 1 1 d . . . . .
H46 H 0.335907 0.658139 1.402792 0.060 Uiso 1 1 calc R . . . .
C47 C 0.4171(4) 0.6990(3) 1.3191(6) 0.0524(16) Uani 1 1 d . . . . .
H47 H 0.441235 0.663217 1.297734 0.063 Uiso 1 1 calc R . . . .
C48 C 0.4443(3) 0.7550(3) 1.2867(4) 0.0372(11) Uani 1 1 d . . . . .
C49 C 0.4066(4) 0.8049(3) 1.3239(5) 0.0419(12) Uani 1 1 d . . . . .
H49 H 0.423167 0.843672 1.305131 0.050 Uiso 1 1 calc R . . . .
C50 C 0.3458(3) 0.7993(3) 1.3873(5) 0.0404(12) Uani 1 1 d . . . . .
H50 H 0.321887 0.834583 1.411331 0.048 Uiso 1 1 calc R . . . .
C51 C 0.0610(3) 0.7307(3) 0.4379(4) 0.0418(12) Uani 1 1 d . . . . .
H51 H 0.052322 0.721422 0.504101 0.050 Uiso 1 1 calc R . . . .
C52 C -0.0023(3) 0.7374(3) 0.3771(4) 0.0373(11) Uani 1 1 d . . . . .
H52 H -0.053035 0.732339 0.401732 0.045 Uiso 1 1 calc R . . . .
C53 C 0.0088(3) 0.75148(19) 0.2799(4) 0.0273(9) Uani 1 1 d . . . . .
C54 C 0.0845(3) 0.7562(2) 0.2490(4) 0.0356(10) Uani 1 1 d . . . . .
H54 H 0.095212 0.764602 0.182980 0.043 Uiso 1 1 calc R . . . .
C55 C 0.1445(3) 0.7489(2) 0.3135(4) 0.0365(11) Uani 1 1 d . . . . .
H55 H 0.195855 0.752667 0.290233 0.044 Uiso 1 1 calc R . . . .
C56 C -0.1927(3) 0.7708(3) 0.1817(4) 0.0357(10) Uani 1 1 d . . . . .
H56 H -0.243542 0.775692 0.205847 0.043 Uiso 1 1 calc R . . . .
C57 C -0.1332(3) 0.7667(2) 0.2480(4) 0.0331(9) Uani 1 1 d . . . . .
H57 H -0.143174 0.768717 0.315514 0.040 Uiso 1 1 calc R . . . .
C58 C -0.0575(3) 0.7593(2) 0.2133(4) 0.0268(9) Uani 1 1 d . . . . .
C59 C -0.0473(3) 0.7579(2) 0.1133(4) 0.0324(10) Uani 1 1 d . . . . .
H59 H 0.002913 0.753151 0.086959 0.039 Uiso 1 1 calc R . . . .
C60 C -0.1103(3) 0.7633(3) 0.0520(4) 0.0357(10) Uani 1 1 d . . . . .
H60 H -0.101920 0.763403 -0.015981 0.043 Uiso 1 1 calc R . . . .
O17 O 0.0022(4) 0.5633(3) 0.6567(6) 0.081(2) Uani 1 1 d D . . . .
H17 H 0.031196 0.588947 0.626518 0.122 Uiso 0.7 1 d G . P B .
H17A H -0.017306 0.538249 0.615120 0.122 Uiso 0.7 1 d G . P A 2
C61 C 0.011(3) 0.5453(18) 0.7538(13) 0.137(17) Uani 0.3 1 d D U P B 1
H61A H 0.023661 0.502590 0.756165 0.206 Uiso 0.3 1 calc GR . P B 1
H61B H -0.037005 0.552516 0.789124 0.206 Uiso 0.3 1 calc GR . P B 1
H61C H 0.052887 0.568294 0.783753 0.206 Uiso 0.3 1 calc GR . P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.916(4) . ?
Zn1 O16 1.927(4) . ?
Zn1 N5 2.085(5) . ?
Zn1 N8 2.030(4) 1_656 ?
Zn2 O8 1.935(4) . ?
Zn2 O9 1.922(4) . ?
Zn2 N6 2.076(5) 1_554 ?
Zn2 N7 2.029(4) . ?
O1 C1 1.271(7) . ?
O2 C1 1.247(8) . ?
O3 C4 1.216(8) . ?
O4 C5 1.228(8) . ?
O5 C16 1.208(7) . ?
O6 C17 1.201(7) . ?
O7 C20 1.218(8) . ?
O8 C20 1.287(8) . ?
O9 C21 1.289(7) . ?
O10 C21 1.226(7) . ?
O11 C24 1.217(6) . ?
O12 C25 1.215(6) . ?
O13 C37 1.219(6) . ?
O14 C36 1.217(7) . ?
O15 C40 1.232(7) . ?
O16 C40 1.306(6) . ?
N1 C2 1.478(8) . ?
N1 C4 1.402(8) . ?
N1 C5 1.401(8) . ?
N2 C16 1.394(7) . ?
N2 C17 1.403(8) . ?
N2 C18 1.478(9) . ?
N3 C22 1.486(6) . ?
N3 C24 1.409(6) . ?
N3 C25 1.399(7) . ?
N4 C36 1.398(7) . ?
N4 C37 1.405(7) . ?
N4 C38 1.477(6) . ?
N5 C41 1.334(7) . ?
N5 C45 1.345(8) . ?
N6 C46 1.350(8) . ?
N6 C50 1.348(7) . ?
N7 C51 1.339(7) . ?
N7 C55 1.330(7) . ?
N8 C56 1.337(7) . ?
N8 C60 1.352(7) . ?
C1 C2 1.539(8) . ?
C2 H2 1.0000 . ?
C2 C3 1.519(9) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C12 1.460(10) . ?
C5 C6 1.474(10) . ?
C6 C7 1.370(8) . ?
C6 C11 1.414(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.426(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.370(8) . ?
C9 C10 1.431(8) . ?
C9 C17 1.477(9) . ?
C10 C11 1.418(9) . ?
C10 C15 1.420(7) . ?
C11 C12 1.397(8) . ?
C12 C13 1.388(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.405(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.372(8) . ?
C15 C16 1.469(9) . ?
C18 H18 1.0000 . ?
C18 C19 1.523(11) . ?
C18 C20 1.521(10) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C22 1.521(7) . ?
C22 H22 1.0000 . ?
C22 C23 1.505(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C32 1.479(7) . ?
C25 C26 1.475(7) . ?
C26 C27 1.385(8) . ?
C26 C31 1.418(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.415(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(7) . ?
C29 C30 1.401(7) . ?
C29 C37 1.473(7) . ?
C30 C31 1.406(7) . ?
C30 C35 1.406(7) . ?
C31 C32 1.396(7) . ?
C32 C33 1.381(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.396(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.379(7) . ?
C35 C36 1.485(7) . ?
C38 H38 1.0000 . ?
C38 C39 1.535(8) . ?
C38 C40 1.527(7) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 H41 0.9500 . ?
C41 C42 1.385(9) . ?
C42 H42 0.9500 . ?
C42 C43 1.389(8) . ?
C43 C44 1.396(9) . ?
C43 C48 1.478(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.399(9) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.402(9) . ?
C47 H47 0.9500 . ?
C47 C48 1.412(8) . ?
C48 C49 1.392(8) . ?
C49 H49 0.9500 . ?
C49 C50 1.376(9) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.390(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.392(7) . ?
C53 C54 1.385(7) . ?
C53 C58 1.484(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.379(8) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C56 C57 1.383(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.407(6) . ?
C58 C59 1.394(7) . ?
C59 H59 0.9500 . ?
C59 C60 1.387(7) . ?
C60 H60 0.9500 . ?
O17 H17 0.8700 . ?
O17 H17A 0.8700 . ?
O17 C61 1.410(7) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O16 104.94(17) . . ?
O1 Zn1 N5 109.2(2) . . ?
O1 Zn1 N8 119.81(19) . 1_656 ?
O16 Zn1 N5 97.87(18) . . ?
O16 Zn1 N8 120.20(17) . 1_656 ?
N8 Zn1 N5 102.11(18) 1_656 . ?
O8 Zn2 N6 106.8(2) . 1_554 ?
O8 Zn2 N7 123.48(19) . . ?
O9 Zn2 O8 106.24(19) . . ?
O9 Zn2 N6 97.60(18) . 1_554 ?
O9 Zn2 N7 115.74(18) . . ?
N7 Zn2 N6 103.40(18) . 1_554 ?
C1 O1 Zn1 119.7(4) . . ?
C20 O8 Zn2 115.3(4) . . ?
C21 O9 Zn2 123.1(3) . . ?
C40 O16 Zn1 115.0(3) . . ?
C4 N1 C2 118.3(5) . . ?
C5 N1 C2 117.8(5) . . ?
C5 N1 C4 123.8(5) . . ?
C16 N2 C17 125.8(5) . . ?
C16 N2 C18 117.2(5) . . ?
C17 N2 C18 116.9(5) . . ?
C24 N3 C22 116.1(4) . . ?
C25 N3 C22 117.8(4) . . ?
C25 N3 C24 123.9(4) . . ?
C36 N4 C37 124.4(4) . . ?
C36 N4 C38 117.7(4) . . ?
C37 N4 C38 116.4(4) . . ?
C41 N5 Zn1 119.1(4) . . ?
C41 N5 C45 116.7(5) . . ?
C45 N5 Zn1 123.8(4) . . ?
C46 N6 Zn2 118.4(4) . 1_556 ?
C50 N6 Zn2 123.6(4) . 1_556 ?
C50 N6 C46 117.9(5) . . ?
C51 N7 Zn2 119.8(4) . . ?
C55 N7 Zn2 122.1(4) . . ?
C55 N7 C51 117.8(5) . . ?
C56 N8 Zn1 123.0(3) . 1_454 ?
C56 N8 C60 117.4(4) . . ?
C60 N8 Zn1 119.5(4) . 1_454 ?
O1 C1 C2 117.6(6) . . ?
O2 C1 O1 125.9(6) . . ?
O2 C1 C2 116.5(5) . . ?
N1 C2 C1 110.0(5) . . ?
N1 C2 H2 107.3 . . ?
N1 C2 C3 112.8(6) . . ?
C1 C2 H2 107.3 . . ?
C3 C2 C1 111.8(5) . . ?
C3 C2 H2 107.3 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O3 C4 N1 120.9(6) . . ?
O3 C4 C12 122.7(6) . . ?
N1 C4 C12 116.3(5) . . ?
O4 C5 N1 119.7(6) . . ?
O4 C5 C6 121.6(6) . . ?
N1 C5 C6 118.6(5) . . ?
C7 C6 C5 121.1(6) . . ?
C7 C6 C11 120.9(6) . . ?
C11 C6 C5 118.0(5) . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.7(6) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.1(6) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C10 119.5(6) . . ?
C8 C9 C17 120.6(5) . . ?
C10 C9 C17 119.9(5) . . ?
C11 C10 C9 120.5(5) . . ?
C11 C10 C15 119.4(5) . . ?
C15 C10 C9 120.1(5) . . ?
C6 C11 C10 118.3(5) . . ?
C12 C11 C6 121.5(6) . . ?
C12 C11 C10 120.2(5) . . ?
C11 C12 C4 121.1(5) . . ?
C13 C12 C4 119.3(6) . . ?
C13 C12 C11 119.6(6) . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(6) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.6(5) . . ?
C15 C14 H14 119.2 . . ?
C10 C15 C16 120.5(5) . . ?
C14 C15 C10 119.0(6) . . ?
C14 C15 C16 120.5(5) . . ?
O5 C16 N2 121.7(6) . . ?
O5 C16 C15 121.7(5) . . ?
N2 C16 C15 116.6(5) . . ?
O6 C17 N2 120.7(6) . . ?
O6 C17 C9 122.8(6) . . ?
N2 C17 C9 116.4(5) . . ?
N2 C18 H18 106.2 . . ?
N2 C18 C19 112.8(7) . . ?
N2 C18 C20 112.5(6) . . ?
C19 C18 H18 106.2 . . ?
C20 C18 H18 106.2 . . ?
C20 C18 C19 112.2(6) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O7 C20 O8 125.5(6) . . ?
O7 C20 C18 119.4(6) . . ?
O8 C20 C18 115.0(6) . . ?
O9 C21 C22 113.0(5) . . ?
O10 C21 O9 125.0(5) . . ?
O10 C21 C22 121.8(5) . . ?
N3 C22 C21 108.1(4) . . ?
N3 C22 H22 106.0 . . ?
N3 C22 C23 113.6(4) . . ?
C21 C22 H22 106.0 . . ?
C23 C22 C21 116.3(5) . . ?
C23 C22 H22 106.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O11 C24 N3 120.8(5) . . ?
O11 C24 C32 123.0(4) . . ?
N3 C24 C32 116.2(4) . . ?
O12 C25 N3 120.7(5) . . ?
O12 C25 C26 123.1(5) . . ?
N3 C25 C26 116.2(4) . . ?
C27 C26 C25 119.2(4) . . ?
C27 C26 C31 120.3(5) . . ?
C31 C26 C25 120.4(5) . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.1(5) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.4(5) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 C30 121.2(5) . . ?
C28 C29 C37 119.6(5) . . ?
C30 C29 C37 119.2(4) . . ?
C29 C30 C31 119.4(4) . . ?
C29 C30 C35 122.0(4) . . ?
C31 C30 C35 118.6(4) . . ?
C30 C31 C26 119.3(4) . . ?
C32 C31 C26 120.6(4) . . ?
C32 C31 C30 120.1(4) . . ?
C31 C32 C24 119.4(4) . . ?
C33 C32 C24 120.6(4) . . ?
C33 C32 C31 119.8(5) . . ?
C32 C33 H33 119.5 . . ?
C32 C33 C34 121.0(5) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 H34 120.4 . . ?
C35 C34 C33 119.2(5) . . ?
C35 C34 H34 120.4 . . ?
C30 C35 C36 119.3(5) . . ?
C34 C35 C30 121.1(4) . . ?
C34 C35 C36 119.6(4) . . ?
O14 C36 N4 121.5(5) . . ?
O14 C36 C35 121.9(5) . . ?
N4 C36 C35 116.5(4) . . ?
O13 C37 N4 120.5(5) . . ?
O13 C37 C29 123.0(5) . . ?
N4 C37 C29 116.5(4) . . ?
N4 C38 H38 106.2 . . ?
N4 C38 C39 113.8(4) . . ?
N4 C38 C40 109.8(4) . . ?
C39 C38 H38 106.2 . . ?
C40 C38 H38 106.2 . . ?
C40 C38 C39 114.1(5) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O15 C40 O16 124.4(5) . . ?
O15 C40 C38 121.8(5) . . ?
O16 C40 C38 113.5(4) . . ?
N5 C41 H41 118.1 . . ?
N5 C41 C42 123.8(6) . . ?
C42 C41 H41 118.1 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.5(5) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 C44 115.8(5) . . ?
C42 C43 C48 122.8(5) . . ?
C44 C43 C48 121.4(6) . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.4(6) . . ?
C45 C44 H44 119.8 . . ?
N5 C45 C44 122.7(6) . . ?
N5 C45 H45 118.7 . . ?
C44 C45 H45 118.7 . . ?
N6 C46 H46 118.8 . . ?
N6 C46 C47 122.3(6) . . ?
C47 C46 H46 118.8 . . ?
C46 C47 H47 120.1 . . ?
C46 C47 C48 119.9(6) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 C43 120.7(5) . . ?
C49 C48 C43 123.4(5) . . ?
C49 C48 C47 115.9(5) . . ?
C48 C49 H49 119.2 . . ?
C50 C49 C48 121.5(5) . . ?
C50 C49 H49 119.2 . . ?
N6 C50 C49 122.4(5) . . ?
N6 C50 H50 118.8 . . ?
C49 C50 H50 118.8 . . ?
N7 C51 H51 118.7 . . ?
N7 C51 C52 122.5(5) . . ?
C52 C51 H51 118.7 . . ?
C51 C52 H52 120.1 . . ?
C51 C52 C53 119.8(5) . . ?
C53 C52 H52 120.1 . . ?
C52 C53 C58 121.1(4) . . ?
C54 C53 C52 116.5(5) . . ?
C54 C53 C58 122.3(5) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.5(5) . . ?
C55 C54 H54 119.8 . . ?
N7 C55 C54 122.8(5) . . ?
N7 C55 H55 118.6 . . ?
C54 C55 H55 118.6 . . ?
N8 C56 H56 117.9 . . ?
N8 C56 C57 124.2(5) . . ?
C57 C56 H56 117.9 . . ?
C56 C57 H57 120.7 . . ?
C56 C57 C58 118.6(5) . . ?
C58 C57 H57 120.7 . . ?
C57 C58 C53 121.7(5) . . ?
C59 C58 C53 121.0(4) . . ?
C59 C58 C57 117.3(4) . . ?
C58 C59 H59 119.9 . . ?
C60 C59 C58 120.3(5) . . ?
C60 C59 H59 119.9 . . ?
N8 C60 C59 122.2(5) . . ?
N8 C60 H60 118.9 . . ?
C59 C60 H60 118.9 . . ?
H17 O17 H17A 109.4 . . ?
C61 O17 H17 125.5 . . ?
O17 C61 H61A 109.5 . . ?
O17 C61 H61B 109.5 . . ?
O17 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?

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
Zn1 O1 C1 O2 16.1(9) . . . . ?
Zn1 O1 C1 C2 -165.9(4) . . . . ?
Zn1 O16 C40 O15 -26.2(6) . . . . ?
Zn1 O16 C40 C38 148.3(3) . . . . ?
Zn1 N5 C41 C42 176.9(5) . . . . ?
Zn1 N5 C45 C44 -174.0(6) . . . . ?
Zn1 N8 C56 C57 174.2(4) 1_454 . . . ?
Zn1 N8 C60 C59 -173.4(4) 1_454 . . . ?
Zn2 O8 C20 O7 10.4(9) . . . . ?
Zn2 O8 C20 C18 -172.9(4) . . . . ?
Zn2 O9 C21 O10 -18.5(8) . . . . ?
Zn2 O9 C21 C22 157.0(4) . . . . ?
Zn2 N6 C46 C47 175.9(6) 1_556 . . . ?
Zn2 N6 C50 C49 -174.8(5) 1_556 . . . ?
Zn2 N7 C51 C52 173.4(5) . . . . ?
Zn2 N7 C55 C54 -173.2(4) . . . . ?
O1 C1 C2 N1 11.1(8) . . . . ?
O1 C1 C2 C3 137.1(6) . . . . ?
O2 C1 C2 N1 -170.8(6) . . . . ?
O2 C1 C2 C3 -44.7(8) . . . . ?
O3 C4 C12 C11 173.7(6) . . . . ?
O3 C4 C12 C13 -8.3(9) . . . . ?
O4 C5 C6 C7 0.4(12) . . . . ?
O4 C5 C6 C11 177.4(8) . . . . ?
O9 C21 C22 N3 37.6(6) . . . . ?
O9 C21 C22 C23 166.7(5) . . . . ?
O10 C21 C22 N3 -146.7(5) . . . . ?
O10 C21 C22 C23 -17.6(8) . . . . ?
O11 C24 C32 C31 -163.0(4) . . . . ?
O11 C24 C32 C33 12.1(7) . . . . ?
O12 C25 C26 C27 4.0(8) . . . . ?
O12 C25 C26 C31 -175.0(5) . . . . ?
N1 C4 C12 C11 -8.9(8) . . . . ?
N1 C4 C12 C13 169.2(5) . . . . ?
N1 C5 C6 C7 178.3(6) . . . . ?
N1 C5 C6 C11 -4.6(9) . . . . ?
N2 C18 C20 O7 -161.8(6) . . . . ?
N2 C18 C20 O8 21.2(8) . . . . ?
N3 C24 C32 C31 17.5(6) . . . . ?
N3 C24 C32 C33 -167.4(4) . . . . ?
N3 C25 C26 C27 -176.2(4) . . . . ?
N3 C25 C26 C31 4.8(7) . . . . ?
N4 C38 C40 O15 -146.6(5) . . . . ?
N4 C38 C40 O16 38.7(6) . . . . ?
N5 C41 C42 C43 -2.7(10) . . . . ?
N6 C46 C47 C48 -1.3(12) . . . . ?
N7 C51 C52 C53 -0.5(10) . . . . ?
N8 C56 C57 C58 -0.2(8) . . . . ?
C2 N1 C4 O3 10.7(9) . . . . ?
C2 N1 C4 C12 -166.8(5) . . . . ?
C2 N1 C5 O4 -8.6(10) . . . . ?
C2 N1 C5 C6 173.4(5) . . . . ?
C4 N1 C2 C1 57.0(7) . . . . ?
C4 N1 C2 C3 -68.5(7) . . . . ?
C4 N1 C5 O4 176.2(7) . . . . ?
C4 N1 C5 C6 -1.8(9) . . . . ?
C4 C12 C13 C14 -179.4(6) . . . . ?
C5 N1 C2 C1 -118.5(6) . . . . ?
C5 N1 C2 C3 116.0(6) . . . . ?
C5 N1 C4 O3 -174.1(6) . . . . ?
C5 N1 C4 C12 8.4(8) . . . . ?
C5 C6 C7 C8 177.2(6) . . . . ?
C5 C6 C11 C10 -174.7(5) . . . . ?
C5 C6 C11 C12 4.1(9) . . . . ?
C6 C7 C8 C9 -2.3(10) . . . . ?
C6 C11 C12 C4 2.8(8) . . . . ?
C6 C11 C12 C13 -175.2(6) . . . . ?
C7 C6 C11 C10 2.3(8) . . . . ?
C7 C6 C11 C12 -178.9(6) . . . . ?
C7 C8 C9 C10 1.7(9) . . . . ?
C7 C8 C9 C17 179.0(6) . . . . ?
C8 C9 C10 C11 0.9(8) . . . . ?
C8 C9 C10 C15 -177.0(5) . . . . ?
C8 C9 C17 O6 -2.1(9) . . . . ?
C8 C9 C17 N2 175.5(5) . . . . ?
C9 C10 C11 C6 -2.9(7) . . . . ?
C9 C10 C11 C12 178.3(5) . . . . ?
C9 C10 C15 C14 179.7(5) . . . . ?
C9 C10 C15 C16 2.3(7) . . . . ?
C10 C9 C17 O6 175.1(5) . . . . ?
C10 C9 C17 N2 -7.2(8) . . . . ?
C10 C11 C12 C4 -178.4(5) . . . . ?
C10 C11 C12 C13 3.6(8) . . . . ?
C10 C15 C16 O5 172.2(5) . . . . ?
C10 C15 C16 N2 -8.5(7) . . . . ?
C11 C6 C7 C8 0.3(10) . . . . ?
C11 C10 C15 C14 1.8(8) . . . . ?
C11 C10 C15 C16 -175.6(5) . . . . ?
C11 C12 C13 C14 -1.4(9) . . . . ?
C12 C13 C14 C15 -0.6(10) . . . . ?
C13 C14 C15 C10 0.4(9) . . . . ?
C13 C14 C15 C16 177.8(6) . . . . ?
C14 C15 C16 O5 -5.1(8) . . . . ?
C14 C15 C16 N2 174.2(5) . . . . ?
C15 C10 C11 C6 175.1(5) . . . . ?
C15 C10 C11 C12 -3.8(7) . . . . ?
C16 N2 C17 O6 178.4(5) . . . . ?
C16 N2 C17 C9 0.6(8) . . . . ?
C16 N2 C18 C19 111.8(7) . . . . ?
C16 N2 C18 C20 -120.0(6) . . . . ?
C17 N2 C16 O5 -173.7(5) . . . . ?
C17 N2 C16 C15 7.0(8) . . . . ?
C17 N2 C18 C19 -71.3(7) . . . . ?
C17 N2 C18 C20 56.9(8) . . . . ?
C17 C9 C10 C11 -176.4(5) . . . . ?
C17 C9 C10 C15 5.7(7) . . . . ?
C18 N2 C16 O5 2.9(8) . . . . ?
C18 N2 C16 C15 -176.4(5) . . . . ?
C18 N2 C17 O6 1.8(8) . . . . ?
C18 N2 C17 C9 -175.9(5) . . . . ?
C19 C18 C20 O7 -33.3(10) . . . . ?
C19 C18 C20 O8 149.7(7) . . . . ?
C22 N3 C24 O11 -3.1(7) . . . . ?
C22 N3 C24 C32 176.5(4) . . . . ?
C22 N3 C25 O12 -7.9(7) . . . . ?
C22 N3 C25 C26 172.3(4) . . . . ?
C24 N3 C22 C21 66.1(5) . . . . ?
C24 N3 C22 C23 -64.6(6) . . . . ?
C24 N3 C25 O12 -170.3(5) . . . . ?
C24 N3 C25 C26 9.9(7) . . . . ?
C24 C32 C33 C34 -179.1(4) . . . . ?
C25 N3 C22 C21 -97.7(5) . . . . ?
C25 N3 C22 C23 131.6(5) . . . . ?
C25 N3 C24 O11 159.6(5) . . . . ?
C25 N3 C24 C32 -20.8(7) . . . . ?
C25 C26 C27 C28 -178.1(5) . . . . ?
C25 C26 C31 C30 174.0(4) . . . . ?
C25 C26 C31 C32 -7.3(7) . . . . ?
C26 C27 C28 C29 2.4(8) . . . . ?
C26 C31 C32 C24 -4.1(6) . . . . ?
C26 C31 C32 C33 -179.2(4) . . . . ?
C27 C26 C31 C30 -5.0(7) . . . . ?
C27 C26 C31 C32 173.7(4) . . . . ?
C27 C28 C29 C30 -1.7(8) . . . . ?
C27 C28 C29 C37 -179.0(5) . . . . ?
C28 C29 C30 C31 -2.5(7) . . . . ?
C28 C29 C30 C35 179.8(5) . . . . ?
C28 C29 C37 O13 11.9(7) . . . . ?
C28 C29 C37 N4 -168.2(5) . . . . ?
C29 C30 C31 C26 5.8(6) . . . . ?
C29 C30 C31 C32 -173.0(4) . . . . ?
C29 C30 C35 C34 172.9(4) . . . . ?
C29 C30 C35 C36 -6.8(7) . . . . ?
C30 C29 C37 O13 -165.5(5) . . . . ?
C30 C29 C37 N4 14.3(6) . . . . ?
C30 C31 C32 C24 174.6(4) . . . . ?
C30 C31 C32 C33 -0.5(7) . . . . ?
C30 C35 C36 O14 -175.0(5) . . . . ?
C30 C35 C36 N4 4.5(6) . . . . ?
C31 C26 C27 C28 0.9(7) . . . . ?
C31 C30 C35 C34 -4.8(7) . . . . ?
C31 C30 C35 C36 175.5(4) . . . . ?
C31 C32 C33 C34 -4.0(7) . . . . ?
C32 C33 C34 C35 4.1(7) . . . . ?
C33 C34 C35 C30 0.4(7) . . . . ?
C33 C34 C35 C36 -179.8(4) . . . . ?
C34 C35 C36 O14 5.2(7) . . . . ?
C34 C35 C36 N4 -175.3(4) . . . . ?
C35 C30 C31 C26 -176.5(4) . . . . ?
C35 C30 C31 C32 4.8(6) . . . . ?
C36 N4 C37 O13 162.5(5) . . . . ?
C36 N4 C37 C29 -17.4(7) . . . . ?
C36 N4 C38 C39 132.5(5) . . . . ?
C36 N4 C38 C40 -98.2(5) . . . . ?
C37 N4 C36 O14 -172.4(5) . . . . ?
C37 N4 C36 C35 8.1(7) . . . . ?
C37 N4 C38 C39 -61.1(7) . . . . ?
C37 N4 C38 C40 68.1(6) . . . . ?
C37 C29 C30 C31 174.9(4) . . . . ?
C37 C29 C30 C35 -2.8(7) . . . . ?
C38 N4 C36 O14 -7.3(7) . . . . ?
C38 N4 C36 C35 173.2(4) . . . . ?
C38 N4 C37 O13 -2.8(7) . . . . ?
C38 N4 C37 C29 177.3(4) . . . . ?
C39 C38 C40 O15 -17.5(7) . . . . ?
C39 C38 C40 O16 167.9(4) . . . . ?
C41 N5 C45 C44 -0.3(10) . . . . ?
C41 C42 C43 C44 0.0(9) . . . . ?
C41 C42 C43 C48 -179.0(6) . . . . ?
C42 C43 C44 C45 2.3(11) . . . . ?
C42 C43 C48 C47 20.4(10) . . . . ?
C42 C43 C48 C49 -159.2(6) . . . . ?
C43 C44 C45 N5 -2.3(12) . . . . ?
C43 C48 C49 C50 178.8(6) . . . . ?
C44 C43 C48 C47 -158.6(7) . . . . ?
C44 C43 C48 C49 21.8(10) . . . . ?
C45 N5 C41 C42 2.8(9) . . . . ?
C46 N6 C50 C49 0.9(9) . . . . ?
C46 C47 C48 C43 -178.0(7) . . . . ?
C46 C47 C48 C49 1.7(11) . . . . ?
C47 C48 C49 C50 -0.8(9) . . . . ?
C48 C43 C44 C45 -178.6(7) . . . . ?
C48 C49 C50 N6 -0.5(10) . . . . ?
C50 N6 C46 C47 0.0(10) . . . . ?
C51 N7 C55 C54 1.2(9) . . . . ?
C51 C52 C53 C54 2.0(8) . . . . ?
C51 C52 C53 C58 -179.5(5) . . . . ?
C52 C53 C54 C55 -1.9(8) . . . . ?
C52 C53 C58 C57 14.9(7) . . . . ?
C52 C53 C58 C59 -163.1(5) . . . . ?
C53 C54 C55 N7 0.3(9) . . . . ?
C53 C58 C59 C60 177.9(5) . . . . ?
C54 C53 C58 C57 -166.7(5) . . . . ?
C54 C53 C58 C59 15.3(7) . . . . ?
C55 N7 C51 C52 -1.1(9) . . . . ?
C56 N8 C60 C59 2.8(8) . . . . ?
C56 C57 C58 C53 -176.9(5) . . . . ?
C56 C57 C58 C59 1.2(7) . . . . ?
C57 C58 C59 C60 -0.2(7) . . . . ?
C58 C53 C54 C55 179.6(5) . . . . ?
C58 C59 C60 N8 -1.8(8) . . . . ?
C60 N8 C56 C57 -1.8(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1537524'
_audit_update_record             
;
2017-03-13 deposited with the CCDC.
2017-03-28 downloaded from the CCDC.
;
_audit_creation_date             2017-03-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C102 H88 Cd4 N14 O38'
_chemical_formula_sum            'C102 H88 Cd4 N14 O38'
_chemical_formula_weight         2567.46
_chemical_absolute_configuration syn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 -0.8050 1.2290 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0070 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0120 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   18.674(4)
_cell_length_b                   23.894(5)
_cell_length_c                   14.086(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6285(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    105036
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.962
_cell_measurement_theta_min      1.678
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2588
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            105036
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.965
_diffrn_reflns_theta_min         1.678
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_source                   'MX1 beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.832
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                13033
_reflns_number_total             14957
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2014)'
_refine_diff_density_max         1.536
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 
;
 Flack x determined using 5402 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.000  0.000  0.085       785       211 ' '
   2  0.500  0.500 -0.085       786       211 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details                           It was determined that the voids processed with SQUEEZE contain five water molecules and four DMF molecules.
;
_refine_ls_abs_structure_Flack   0.011(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         14957
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0720P)²+2.6677P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1167
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N6-C41
 1.44 with sigma of 0.02
 N6-C42
 1.44 with sigma of 0.02
 O19-H19A = O19-H19B
 0.82 with sigma of 0.01
 C50B-C51B = C51A-C50A = C47A-C48A = C48B-C47B = C49-C48B = C49-C48A = C49-
 C50A = C50B-C49 = N5-C51B = N5-C51A = N5-C47B = N5-C47A
 1.39 with sigma of 0.02
 N7-C45 = N7-C44
 1.44 with sigma of 0.02
 H19A-H19B
 1.4 with sigma of 0.04
 Cd2-H19A
 2.7 with sigma of 0.04
 H19B-Cd2
 2.7 with sigma of 0.04
3. Restrained planarity
 N5, C49, C51B, C47B, C48B, C50B
 with sigma of 0.1
 N5, C49, C51A, C47A, C48A, C50A
 with sigma of 0.1
4. Rigid bond restraints
 N5, C49, C51A, C47A, C48A, C51B, C50A, C47B, C48B, C50B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Uiso/Uaniso restraints and constraints
Uanis(C48A) \\sim Ueq, Uanis(C47A) \\sim Ueq, Uanis(C50A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C51A) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
6. Others
 Fixed Sof: C47A(0.3) H47A(0.3) C47B(0.7) H47B(0.7) C48A(0.3) H48A(0.3)
 C48B(0.7) H48B(0.7) C50A(0.3) H50A(0.3) C50B(0.7) H50B(0.7) C51A(0.3)
 H51A(0.3) C51B(0.7) H51B(0.7)
7.a Ternary CH refined with riding coordinates:
 C2(H2), C12(H12), C22(H22), C32(H32)
7.b Me refined with riding coordinates:
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C)
7.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C10(H10), C16(H16), C20(H20), C26(H26), C30(H30), C35(H35), C39(H39),
 C40(H40), C43(H43), C47A(H47A), C47B(H47B), C48A(H48A), C48B(H48B), C50A(H50A),
  C50B(H50B), C51A(H51A), C51B(H51B)
7.d Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C3(H3A,H3B,H3C), C13(H13A,H13B,H13C), C23(H23A,H23B,
 H23C), C41(H41A,H41B,H41C), C46(H46A,H46B,H46C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.21876(2) 0.82907(2) 0.49064(3) 0.04930(11) Uani 1 1 d . . . . .
Cd2 Cd -0.14245(2) 0.75679(2) 0.25648(3) 0.04848(11) Uani 1 1 d D . . . .
O1 O -0.2796(3) 0.8846(2) 0.5929(3) 0.0674(12) Uani 1 1 d . . . . .
O2 O -0.1981(3) 0.8383(2) 0.6713(4) 0.0818(16) Uani 1 1 d . . . . .
O3 O -0.3765(3) 0.8541(2) 0.7477(5) 0.0805(14) Uani 1 1 d . . . . .
O4 O -0.2789(3) 1.0277(3) 0.7436(5) 0.0860(15) Uani 1 1 d . . . . .
O5 O -0.2921(3) 0.8666(2) 0.3776(3) 0.0623(12) Uani 1 1 d . . . . .
O6 O -0.2006(3) 0.8328(2) 0.2990(3) 0.0699(13) Uani 1 1 d . . . . .
O7 O -0.4490(3) 0.82940(17) 0.2339(3) 0.0615(11) Uani 1 1 d . . . . .
O8 O -0.2801(3) 0.9650(2) 0.2327(4) 0.0650(11) Uani 1 1 d . . . . .
O9 O -0.1336(3) 0.76439(17) 0.4662(3) 0.0620(11) Uani 1 1 d . . . . .
O10 O -0.1340(3) 0.69194(19) 0.3694(3) 0.0583(10) Uani 1 1 d . . . . .
O11 O -0.2071(2) 0.56706(19) 0.5291(4) 0.0672(13) Uani 1 1 d . . . . .
O12 O -0.0081(2) 0.67584(15) 0.5133(3) 0.0578(10) Uani 1 1 d . . . . .
O13 O -0.1196(3) 0.7727(2) 0.0844(4) 0.0712(14) Uani 1 1 d . . . . .
O14 O -0.0880(3) 0.6949(2) 0.1572(3) 0.0676(13) Uani 1 1 d . . . . .
O15 O -0.1539(3) 0.62755(19) 0.0038(4) 0.0713(13) Uani 1 1 d . . . . .
O16 O 0.0842(3) 0.66228(18) 0.0136(4) 0.0684(12) Uani 1 1 d . . . . .
O17 O -0.2562(3) 0.7253(2) 0.2117(4) 0.0734(14) Uani 1 1 d . . . . .
O18 O -0.2892(3) 0.7518(2) 0.4810(7) 0.109(3) Uani 1 1 d . . . . .
O19 O -0.0335(5) 0.7979(4) 0.2778(6) 0.128(3) Uani 1 1 d D . . . .
H19A H -0.039(4) 0.831(2) 0.259(12) 0.193 Uiso 1 1 d DR . . . .
H19B H 0.001(3) 0.786(5) 0.246(9) 0.193 Uiso 1 1 d DR . . . .
N1 N -0.3270(3) 0.9402(2) 0.7467(4) 0.0614(13) Uani 1 1 d . . . . .
N2 N -0.3644(3) 0.89739(19) 0.2200(3) 0.0482(11) Uani 1 1 d . . . . .
N3 N -0.1079(3) 0.62138(18) 0.5241(3) 0.0450(10) Uani 1 1 d . . . . .
N4 N -0.0348(3) 0.6445(2) 0.0017(4) 0.0585(13) Uani 1 1 d . . . . .
N5 N -0.1343(4) 0.8958(2) 0.4822(4) 0.0670(13) Uani 1 1 d D U . . .
N6 N -0.3277(5) 0.6641(4) 0.1407(8) 0.115(3) Uani 1 1 d D . . . .
N7 N -0.3852(6) 0.7044(3) 0.4139(11) 0.136(5) Uani 1 1 d D . . . .
C42 C -0.3434(11) 0.6057(6) 0.121(2) 0.228(13) Uani 1 1 d D . . . .
H42A H -0.369124 0.602722 0.060872 0.342 Uiso 1 1 calc GR . . . .
H42B H -0.373082 0.590443 0.172434 0.342 Uiso 1 1 calc GR . . . .
H42C H -0.298491 0.584593 0.117383 0.342 Uiso 1 1 calc GR . . . .
C1 C -0.2437(4) 0.8747(4) 0.6665(5) 0.0690(19) Uani 1 1 d . . . . .
C2 C -0.2562(4) 0.9146(4) 0.7501(5) 0.078(2) Uani 1 1 d . . . . .
H2 H -0.221238 0.945913 0.741629 0.094 Uiso 1 1 calc R . . . .
C3 C -0.2405(7) 0.8895(7) 0.8481(6) 0.147(7) Uani 1 1 d . . . . .
H3A H -0.250289 0.917537 0.897216 0.221 Uiso 1 1 calc GR . . . .
H3B H -0.190029 0.878341 0.851335 0.221 Uiso 1 1 calc GR . . . .
H3C H -0.270972 0.856726 0.858292 0.221 Uiso 1 1 calc GR . . . .
C4 C -0.3862(4) 0.9038(3) 0.7429(4) 0.0586(14) Uani 1 1 d . . . . .
C5 C -0.3321(4) 0.9990(3) 0.7413(5) 0.0602(14) Uani 1 1 d . . . . .
C6 C -0.4130(4) 1.0806(3) 0.7345(5) 0.0583(15) Uani 1 1 d . . . . .
H6 H -0.372327 1.104345 0.731482 0.070 Uiso 1 1 calc R . . . .
C7 C -0.4040(3) 1.0229(2) 0.7380(4) 0.0478(12) Uani 1 1 d . . . . .
C8 C -0.4656(3) 0.9880(2) 0.7379(3) 0.0427(10) Uani 1 1 d . . . . .
C9 C -0.4578(4) 0.9296(2) 0.7385(4) 0.0523(13) Uani 1 1 d . . . . .
C10 C -0.5186(4) 0.8963(2) 0.7355(5) 0.0588(15) Uani 1 1 d . . . . .
H10 H -0.513406 0.856785 0.734005 0.071 Uiso 1 1 calc R . . . .
C11 C -0.2640(4) 0.8525(3) 0.3015(4) 0.0551(15) Uani 1 1 d . . . . .
C12 C -0.3075(4) 0.8544(3) 0.2113(4) 0.0605(17) Uani 1 1 d . . . . .
H12 H -0.332879 0.817628 0.207344 0.073 Uiso 1 1 calc R . . . .
C13 C -0.2643(5) 0.8595(3) 0.1200(4) 0.073(2) Uani 1 1 d . . . . .
H13A H -0.293529 0.847231 0.066183 0.110 Uiso 1 1 calc GR . . . .
H13B H -0.221390 0.836024 0.124492 0.110 Uiso 1 1 calc GR . . . .
H13C H -0.250030 0.898624 0.110705 0.110 Uiso 1 1 calc GR . . . .
C14 C -0.4341(3) 0.8790(2) 0.2292(3) 0.0474(12) Uani 1 1 d . . . . .
C15 C -0.3426(3) 0.9533(2) 0.2285(4) 0.0510(13) Uani 1 1 d . . . . .
C16 C -0.3820(3) 1.0517(2) 0.2330(4) 0.0503(12) Uani 1 1 d . . . . .
H16 H -0.333119 1.062689 0.234986 0.060 Uiso 1 1 calc R . . . .
C17 C -0.4001(3) 0.9962(2) 0.2313(3) 0.0433(11) Uani 1 1 d . . . . .
C18 C -0.4720(3) 0.9795(2) 0.2319(3) 0.0396(10) Uani 1 1 d . . . . .
C19 C -0.4917(3) 0.92273(19) 0.2316(3) 0.0436(11) Uani 1 1 d . . . . .
C20 C -0.5631(3) 0.9073(2) 0.2318(4) 0.0478(12) Uani 1 1 d . . . . .
H20 H -0.575494 0.868707 0.231192 0.057 Uiso 1 1 calc R . . . .
C21 C -0.1370(3) 0.7132(2) 0.4506(4) 0.0473(12) Uani 1 1 d . . . . .
C22 C -0.1523(4) 0.6725(2) 0.5327(4) 0.0524(13) Uani 1 1 d . . . . .
H22 H -0.203383 0.660442 0.526150 0.063 Uiso 1 1 calc R . . . .
C23 C -0.1449(5) 0.6996(3) 0.6313(4) 0.071(2) Uani 1 1 d . . . . .
H23A H -0.165923 0.674893 0.679328 0.106 Uiso 1 1 calc GR . . . .
H23B H -0.170030 0.735627 0.631743 0.106 Uiso 1 1 calc GR . . . .
H23C H -0.094144 0.705590 0.645548 0.106 Uiso 1 1 calc GR . . . .
C24 C -0.1427(3) 0.5699(2) 0.5237(4) 0.0470(11) Uani 1 1 d . . . . .
C25 C -0.0329(3) 0.6293(2) 0.5178(3) 0.0420(11) Uani 1 1 d . . . . .
C26 C 0.0848(3) 0.5815(2) 0.5153(4) 0.0461(11) Uani 1 1 d . . . . .
H26 H 0.106844 0.617338 0.513287 0.055 Uiso 1 1 calc R . . . .
C27 C 0.0112(3) 0.57713(18) 0.5159(3) 0.0396(10) Uani 1 1 d . . . . .
C28 C -0.0211(3) 0.52419(19) 0.5163(3) 0.0366(9) Uani 1 1 d . . . . .
C29 C -0.0974(3) 0.5186(2) 0.5187(4) 0.0393(10) Uani 1 1 d . . . . .
C30 C -0.1271(3) 0.4669(2) 0.5177(4) 0.0458(11) Uani 1 1 d . . . . .
H30 H -0.177766 0.463382 0.518740 0.055 Uiso 1 1 calc R . . . .
C31 C -0.0903(4) 0.7247(3) 0.0850(4) 0.0572(16) Uani 1 1 d . . . . .
C32 C -0.0492(5) 0.7054(2) -0.0038(5) 0.0651(17) Uani 1 1 d . . . . .
H32 H -0.001379 0.724224 -0.000784 0.078 Uiso 1 1 calc R . . . .
C33 C -0.0936(4) 0.6087(2) 0.0054(4) 0.0543(14) Uani 1 1 d . . . . .
C34 C 0.0365(4) 0.6288(2) 0.0091(4) 0.0527(14) Uani 1 1 d . . . . .
C35 C 0.1187(3) 0.5476(2) 0.0131(4) 0.0501(13) Uani 1 1 d . . . . .
H35 H 0.157263 0.573519 0.014726 0.060 Uiso 1 1 calc R . . . .
C36 C 0.0503(3) 0.5673(2) 0.0119(3) 0.0466(12) Uani 1 1 d . . . . .
C37 C -0.0079(3) 0.5295(2) 0.0115(3) 0.0442(11) Uani 1 1 d . . . . .
C38 C -0.0792(3) 0.5480(2) 0.0097(4) 0.0482(12) Uani 1 1 d . . . . .
C39 C -0.1339(4) 0.5099(2) 0.0119(4) 0.0517(12) Uani 1 1 d . . . . .
H39 H -0.182240 0.522343 0.012581 0.062 Uiso 1 1 calc R . . . .
C40 C -0.2668(5) 0.6785(4) 0.1838(8) 0.092(3) Uani 1 1 d . . . . .
H40 H -0.230711 0.650986 0.192578 0.110 Uiso 1 1 calc R . . . .
C41 C -0.3885(7) 0.7015(5) 0.1342(13) 0.149(7) Uani 1 1 d D . . . .
H41A H -0.392267 0.723463 0.192717 0.223 Uiso 1 1 calc GR . . . .
H41B H -0.432378 0.679506 0.125484 0.223 Uiso 1 1 calc GR . . . .
H41C H -0.382145 0.726694 0.080034 0.223 Uiso 1 1 calc GR . . . .
C43 C -0.3483(5) 0.7505(4) 0.4379(8) 0.093(3) Uani 1 1 d . . . . .
H43 H -0.368734 0.785453 0.420900 0.111 Uiso 1 1 calc R . . . .
C44 C -0.4570(7) 0.7066(5) 0.3776(11) 0.122(4) Uani 1 1 d D . . . .
H44A H -0.473887 0.668546 0.364594 0.183 Uiso 1 1 calc R . . . .
H44B H -0.488338 0.724310 0.424535 0.183 Uiso 1 1 calc R . . . .
H44C H -0.457624 0.728484 0.318707 0.183 Uiso 1 1 calc R . . . .
C45 C -0.3437(11) 0.6508(6) 0.4056(19) 0.233(13) Uani 1 1 d D . . . .
H45A H -0.376250 0.620362 0.387784 0.350 Uiso 1 1 calc R . . . .
H45B H -0.306659 0.654922 0.356814 0.350 Uiso 1 1 calc R . . . .
H45C H -0.321197 0.642111 0.466649 0.350 Uiso 1 1 calc R . . . .
C46 C -0.0825(7) 0.7232(3) -0.0978(5) 0.093(3) Uani 1 1 d . . . . .
H46A H -0.045963 0.722234 -0.147706 0.139 Uiso 1 1 calc GR . . . .
H46B H -0.101498 0.761234 -0.091932 0.139 Uiso 1 1 calc GR . . . .
H46C H -0.121435 0.697426 -0.114150 0.139 Uiso 1 1 calc GR . . . .
C47A C -0.1454(14) 0.9408(8) 0.4262(17) 0.069(4) Uani 0.3 1 d D U P A 2
H47A H -0.188313 0.944547 0.390601 0.083 Uiso 0.3 1 calc R . P A 2
C47B C -0.1453(8) 0.9492(5) 0.5099(17) 0.133(8) Uani 0.7 1 d D U P A 1
H47B H -0.192752 0.959234 0.527458 0.160 Uiso 0.7 1 calc R . P A 1
C48A C -0.0920(13) 0.9819(11) 0.422(2) 0.088(6) Uani 0.3 1 d D U P A 2
H48A H -0.097935 1.013147 0.380905 0.105 Uiso 0.3 1 calc R . P A 2
C48B C -0.0931(9) 0.9910(7) 0.5150(17) 0.155(10) Uani 0.7 1 d D U P A 1
H48B H -0.102502 1.026605 0.542231 0.186 Uiso 0.7 1 calc R . P A 1
C49 C -0.0287(5) 0.9774(3) 0.4788(7) 0.080(2) Uani 1 1 d D U . . .
C50A C -0.0273(16) 0.9292(11) 0.536(2) 0.094(6) Uani 0.3 1 d D U P A 2
H50A H 0.012768 0.925161 0.577157 0.112 Uiso 0.3 1 calc R . P A 2
C50B C -0.0114(8) 0.9255(6) 0.4476(14) 0.112(5) Uani 0.7 1 d D U P A 1
H50B H 0.034919 0.916056 0.424874 0.135 Uiso 0.7 1 calc R . P A 1
C51A C -0.0789(13) 0.8865(12) 0.5394(18) 0.161(16) Uani 0.3 1 d D U P A 2
H51A H -0.074633 0.854229 0.578437 0.193 Uiso 0.3 1 calc R . P A 2
C51B C -0.0680(6) 0.8870(5) 0.4520(11) 0.098(5) Uani 0.7 1 d D U P A 1
H51B H -0.057569 0.850193 0.430683 0.117 Uiso 0.7 1 calc R . 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
Cd1 O1 2.263(4) . ?
Cd1 O2 2.584(6) . ?
Cd1 O5 2.285(4) . ?
Cd1 O9 2.245(4) . ?
Cd1 O18 2.272(6) . ?
Cd1 N5 2.245(6) . ?
Cd1 C1 2.747(7) . ?
Cd2 O6 2.199(4) . ?
Cd2 O10 2.226(4) . ?
Cd2 O13 2.490(5) . ?
Cd2 O14 2.275(4) . ?
Cd2 O17 2.339(5) . ?
Cd2 O19 2.279(8) . ?
Cd2 C31 2.715(6) . ?
O1 C1 1.257(9) . ?
O2 C1 1.219(9) . ?
O3 C4 1.203(8) . ?
O4 C5 1.207(9) . ?
O5 C11 1.240(7) . ?
O6 C11 1.276(8) . ?
O7 C14 1.218(7) . ?
O8 C15 1.201(8) . ?
O9 C21 1.244(7) . ?
O10 C21 1.253(7) . ?
O11 C24 1.206(7) . ?
O12 C25 1.206(7) . ?
O13 C31 1.271(8) . ?
O14 C31 1.241(8) . ?
O15 C33 1.211(8) . ?
O16 C34 1.199(8) . ?
O17 C40 1.201(10) . ?
O18 C43 1.260(12) . ?
O19 H19A 0.831(14) . ?
O19 H19B 0.828(14) . ?
N1 C2 1.459(9) . ?
N1 C4 1.407(10) . ?
N1 C5 1.409(9) . ?
N2 C12 1.482(7) . ?
N2 C14 1.380(9) . ?
N2 C15 1.401(8) . ?
N3 C22 1.480(6) . ?
N3 C24 1.392(7) . ?
N3 C25 1.417(7) . ?
N4 C32 1.482(7) . ?
N4 C33 1.393(9) . ?
N4 C34 1.387(9) . ?
N5 C47A 1.350(19) . ?
N5 C47B 1.350(12) . ?
N5 C51A 1.33(2) . ?
N5 C51B 1.326(13) . ?
N6 C42 1.451(14) . ?
N6 C40 1.334(12) . ?
N6 C41 1.448(13) . ?
N7 C43 1.342(13) . ?
N7 C44 1.436(13) . ?
N7 C45 1.501(16) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C1 C2 1.532(10) . ?
C2 H2 1.0000 . ?
C2 C3 1.533(13) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C9 1.474(9) . ?
C5 C7 1.461(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(8) . ?
C6 C10 1.391(10) 2_475 ?
C7 C8 1.419(8) . ?
C8 C8 1.407(12) 2_475 ?
C8 C9 1.404(8) . ?
C9 C10 1.387(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.509(8) . ?
C12 H12 1.0000 . ?
C12 C13 1.524(10) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.500(7) . ?
C15 C17 1.487(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.370(8) . ?
C16 C20 1.418(8) 2_475 ?
C17 C18 1.401(8) . ?
C18 C18 1.432(10) 2_475 ?
C18 C19 1.405(7) . ?
C19 C20 1.384(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.538(7) . ?
C22 H22 1.0000 . ?
C22 C23 1.539(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C29 1.489(7) . ?
C25 C27 1.495(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(8) . ?
C26 C30 1.401(7) 2_565 ?
C27 C28 1.402(6) . ?
C28 C28 1.400(9) 2_565 ?
C28 C29 1.431(7) . ?
C29 C30 1.354(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.538(9) . ?
C32 H32 1.0000 . ?
C32 C46 1.523(11) . ?
C33 C38 1.477(8) . ?
C34 C36 1.491(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.362(9) . ?
C35 C39 1.402(8) 2_565 ?
C36 C37 1.415(8) . ?
C37 C37 1.438(10) 2_565 ?
C37 C38 1.404(9) . ?
C38 C39 1.370(9) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C43 H43 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47A H47A 0.9500 . ?
C47A C48A 1.40(2) . ?
C47B H47B 0.9500 . ?
C47B C48B 1.397(16) . ?
C48A H48A 0.9500 . ?
C48A C49 1.43(2) . ?
C48B H48B 0.9500 . ?
C48B C49 1.347(16) . ?
C49 C49 1.521(16) 2_575 ?
C49 C50A 1.41(2) . ?
C49 C50B 1.354(15) . ?
C50A H50A 0.9500 . ?
C50A C51A 1.40(2) . ?
C50B H50B 0.9500 . ?
C50B C51B 1.403(16) . ?
C51A H51A 0.9500 . ?
C51B H51B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O2 52.98(17) . . ?
O1 Cd1 O5 84.97(16) . . ?
O1 Cd1 O18 103.0(3) . . ?
O1 Cd1 C1 26.9(2) . . ?
O2 Cd1 C1 26.22(19) . . ?
O5 Cd1 O2 137.95(16) . . ?
O5 Cd1 C1 111.8(2) . . ?
O9 Cd1 O1 148.94(18) . . ?
O9 Cd1 O2 95.97(17) . . ?
O9 Cd1 O5 126.07(17) . . ?
O9 Cd1 O18 80.9(2) . . ?
O9 Cd1 C1 122.1(2) . . ?
O18 Cd1 O2 102.4(3) . . ?
O18 Cd1 O5 86.0(2) . . ?
O18 Cd1 C1 106.2(3) . . ?
N5 Cd1 O1 88.3(2) . . ?
N5 Cd1 O2 83.5(2) . . ?
N5 Cd1 O5 96.0(2) . . ?
N5 Cd1 O9 89.02(19) . . ?
N5 Cd1 O18 168.7(2) . . ?
N5 Cd1 C1 83.4(2) . . ?
O6 Cd2 O10 114.50(19) . . ?
O6 Cd2 O13 102.95(17) . . ?
O6 Cd2 O14 157.65(17) . . ?
O6 Cd2 O17 83.74(19) . . ?
O6 Cd2 O19 92.8(3) . . ?
O6 Cd2 C31 130.78(19) . . ?
O10 Cd2 O13 142.14(15) . . ?
O10 Cd2 O14 87.45(16) . . ?
O10 Cd2 O17 91.9(2) . . ?
O10 Cd2 O19 98.2(3) . . ?
O10 Cd2 C31 114.43(17) . . ?
O13 Cd2 C31 27.84(17) . . ?
O14 Cd2 O13 54.83(15) . . ?
O14 Cd2 O17 91.8(2) . . ?
O14 Cd2 O19 87.9(3) . . ?
O14 Cd2 C31 27.00(17) . . ?
O17 Cd2 O13 86.7(2) . . ?
O17 Cd2 C31 89.7(2) . . ?
O19 Cd2 O13 84.8(3) . . ?
O19 Cd2 O17 169.9(3) . . ?
O19 Cd2 C31 85.4(3) . . ?
C1 O1 Cd1 98.5(4) . . ?
C1 O2 Cd1 84.4(4) . . ?
C11 O5 Cd1 103.9(4) . . ?
C11 O6 Cd2 140.4(5) . . ?
C21 O9 Cd1 131.8(5) . . ?
C21 O10 Cd2 111.5(4) . . ?
C31 O13 Cd2 86.0(4) . . ?
C31 O14 Cd2 96.7(4) . . ?
C40 O17 Cd2 122.5(6) . . ?
C43 O18 Cd1 123.8(6) . . ?
Cd2 O19 H19A 105(5) . . ?
Cd2 O19 H19B 118(5) . . ?
H19A O19 H19B 104(6) . . ?
C4 N1 C2 117.0(6) . . ?
C4 N1 C5 124.2(6) . . ?
C5 N1 C2 118.7(7) . . ?
C14 N2 C12 117.6(5) . . ?
C14 N2 C15 124.8(5) . . ?
C15 N2 C12 117.3(6) . . ?
C24 N3 C22 117.9(5) . . ?
C24 N3 C25 125.4(4) . . ?
C25 N3 C22 116.7(5) . . ?
C33 N4 C32 117.5(6) . . ?
C34 N4 C32 116.3(5) . . ?
C34 N4 C33 126.0(5) . . ?
C47A N5 Cd1 119.3(11) . . ?
C47B N5 Cd1 123.3(7) . . ?
C51A N5 Cd1 113.3(11) . . ?
C51A N5 C47A 127.2(16) . . ?
C51B N5 Cd1 124.1(6) . . ?
C51B N5 C47B 112.6(9) . . ?
C40 N6 C42 120.4(11) . . ?
C40 N6 C41 122.6(9) . . ?
C41 N6 C42 115.0(12) . . ?
C43 N7 C44 122.6(9) . . ?
C43 N7 C45 117.1(10) . . ?
C44 N7 C45 119.0(11) . . ?
N6 C42 H42A 109.5 . . ?
N6 C42 H42B 109.5 . . ?
N6 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O1 C1 Cd1 54.6(3) . . ?
O1 C1 C2 115.9(6) . . ?
O2 C1 Cd1 69.4(4) . . ?
O2 C1 O1 123.5(7) . . ?
O2 C1 C2 120.5(7) . . ?
C2 C1 Cd1 164.9(6) . . ?
N1 C2 C1 111.9(6) . . ?
N1 C2 H2 105.9 . . ?
N1 C2 C3 111.6(7) . . ?
C1 C2 H2 105.9 . . ?
C1 C2 C3 114.8(8) . . ?
C3 C2 H2 105.9 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O3 C4 N1 119.4(6) . . ?
O3 C4 C9 123.5(7) . . ?
N1 C4 C9 117.0(5) . . ?
O4 C5 N1 120.6(7) . . ?
O4 C5 C7 122.4(6) . . ?
N1 C5 C7 116.9(6) . . ?
C7 C6 H6 119.9 . . ?
C7 C6 C10 120.3(6) . 2_475 ?
C10 C6 H6 119.9 2_475 . ?
C6 C7 C5 120.0(6) . . ?
C6 C7 C8 119.0(6) . . ?
C8 C7 C5 121.0(5) . . ?
C8 C8 C7 120.1(6) 2_475 . ?
C9 C8 C7 120.0(6) . . ?
C9 C8 C8 119.9(6) . 2_475 ?
C8 C9 C4 120.7(6) . . ?
C10 C9 C4 120.3(6) . . ?
C10 C9 C8 119.0(6) . . ?
C6 C10 H10 119.2 2_475 . ?
C9 C10 C6 121.6(6) . 2_475 ?
C9 C10 H10 119.2 . . ?
O5 C11 O6 121.2(6) . . ?
O5 C11 C12 119.4(6) . . ?
O6 C11 C12 119.2(5) . . ?
N2 C12 C11 109.8(4) . . ?
N2 C12 H12 105.9 . . ?
N2 C12 C13 113.2(5) . . ?
C11 C12 H12 105.9 . . ?
C11 C12 C13 115.3(6) . . ?
C13 C12 H12 105.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O7 C14 N2 122.1(5) . . ?
O7 C14 C19 120.9(6) . . ?
N2 C14 C19 117.1(5) . . ?
O8 C15 N2 120.7(5) . . ?
O8 C15 C17 122.6(6) . . ?
N2 C15 C17 116.7(5) . . ?
C17 C16 H16 120.3 . . ?
C17 C16 C20 119.4(6) . 2_475 ?
C20 C16 H16 120.3 2_475 . ?
C16 C17 C15 119.4(6) . . ?
C16 C17 C18 120.8(5) . . ?
C18 C17 C15 119.8(5) . . ?
C17 C18 C18 120.3(6) . 2_475 ?
C17 C18 C19 121.7(5) . . ?
C19 C18 C18 118.0(6) . 2_475 ?
C18 C19 C14 119.1(5) . . ?
C20 C19 C14 120.3(5) . . ?
C20 C19 C18 120.6(5) . . ?
C16 C20 H20 119.6 2_475 . ?
C19 C20 C16 120.8(5) . 2_475 ?
C19 C20 H20 119.6 . . ?
O9 C21 O10 123.9(5) . . ?
O9 C21 C22 119.9(5) . . ?
O10 C21 C22 116.0(5) . . ?
N3 C22 C21 110.9(4) . . ?
N3 C22 H22 106.8 . . ?
N3 C22 C23 111.8(5) . . ?
C21 C22 H22 106.8 . . ?
C21 C22 C23 113.3(5) . . ?
C23 C22 H22 106.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O11 C24 N3 120.9(5) . . ?
O11 C24 C29 121.6(5) . . ?
N3 C24 C29 117.5(5) . . ?
O12 C25 N3 120.4(5) . . ?
O12 C25 C27 123.8(5) . . ?
N3 C25 C27 115.8(4) . . ?
C27 C26 H26 120.0 . . ?
C27 C26 C30 119.9(5) . 2_565 ?
C30 C26 H26 120.0 2_565 . ?
C26 C27 C25 119.1(4) . . ?
C26 C27 C28 119.9(4) . . ?
C28 C27 C25 121.0(5) . . ?
C27 C28 C29 120.9(4) . . ?
C28 C28 C27 120.1(6) 2_565 . ?
C28 C28 C29 119.0(6) 2_565 . ?
C28 C29 C24 119.4(5) . . ?
C30 C29 C24 121.2(5) . . ?
C30 C29 C28 119.4(5) . . ?
C26 C30 H30 119.2 2_565 . ?
C29 C30 C26 121.5(5) . 2_565 ?
C29 C30 H30 119.2 . . ?
O13 C31 Cd2 66.2(3) . . ?
O13 C31 C32 118.6(5) . . ?
O14 C31 Cd2 56.3(3) . . ?
O14 C31 O13 122.5(6) . . ?
O14 C31 C32 118.6(5) . . ?
C32 C31 Cd2 170.8(6) . . ?
N4 C32 C31 110.0(5) . . ?
N4 C32 H32 106.1 . . ?
N4 C32 C46 113.1(6) . . ?
C31 C32 H32 106.1 . . ?
C46 C32 C31 114.8(7) . . ?
C46 C32 H32 106.1 . . ?
O15 C33 N4 120.3(6) . . ?
O15 C33 C38 122.3(6) . . ?
N4 C33 C38 117.4(6) . . ?
O16 C34 N4 122.5(5) . . ?
O16 C34 C36 121.8(6) . . ?
N4 C34 C36 115.7(5) . . ?
C36 C35 H35 119.0 . . ?
C36 C35 C39 122.0(5) . 2_565 ?
C39 C35 H35 119.0 2_565 . ?
C35 C36 C34 120.2(5) . . ?
C35 C36 C37 119.9(5) . . ?
C37 C36 C34 119.8(6) . . ?
C36 C37 C37 117.9(7) . 2_565 ?
C38 C37 C36 121.8(5) . . ?
C38 C37 C37 120.3(6) . 2_565 ?
C37 C38 C33 119.0(5) . . ?
C39 C38 C33 121.2(6) . . ?
C39 C38 C37 119.8(5) . . ?
C35 C39 H39 120.0 2_565 . ?
C38 C39 C35 120.1(6) . 2_565 ?
C38 C39 H39 120.0 . . ?
O17 C40 N6 122.0(9) . . ?
O17 C40 H40 119.0 . . ?
N6 C40 H40 119.0 . . ?
N6 C41 H41A 109.5 . . ?
N6 C41 H41B 109.5 . . ?
N6 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O18 C43 N7 126.3(9) . . ?
O18 C43 H43 116.9 . . ?
N7 C43 H43 116.9 . . ?
N7 C44 H44A 109.5 . . ?
N7 C44 H44B 109.5 . . ?
N7 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N7 C45 H45A 109.5 . . ?
N7 C45 H45B 109.5 . . ?
N7 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C32 C46 H46A 109.5 . . ?
C32 C46 H46B 109.5 . . ?
C32 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N5 C47A H47A 120.8 . . ?
N5 C47A C48A 118(2) . . ?
C48A C47A H47A 120.8 . . ?
N5 C47B H47B 117.1 . . ?
N5 C47B C48B 125.7(13) . . ?
C48B C47B H47B 117.1 . . ?
C47A C48A H48A 119.6 . . ?
C47A C48A C49 121(2) . . ?
C49 C48A H48A 119.6 . . ?
C47B C48B H48B 122.2 . . ?
C49 C48B C47B 115.6(13) . . ?
C49 C48B H48B 122.2 . . ?
C48A C49 C49 121.9(12) . 2_575 ?
C48B C49 C49 117.3(10) . 2_575 ?
C48B C49 C50B 123.8(11) . . ?
C50A C49 C48A 113.4(17) . . ?
C50A C49 C49 124.6(14) . 2_575 ?
C50B C49 C49 118.8(11) . 2_575 ?
C49 C50A H50A 116.5 . . ?
C51A C50A C49 127(2) . . ?
C51A C50A H50A 116.5 . . ?
C49 C50B H50B 123.0 . . ?
C49 C50B C51B 114.0(13) . . ?
C51B C50B H50B 123.0 . . ?
N5 C51A C50A 113(2) . . ?
N5 C51A H51A 123.4 . . ?
C50A C51A H51A 123.4 . . ?
N5 C51B C50B 127.9(11) . . ?
N5 C51B H51B 116.0 . . ?
C50B C51B H51B 116.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C1 O2 -9.0(10) . . . . ?
Cd1 O1 C1 C2 166.4(7) . . . . ?
Cd1 O2 C1 O1 7.8(9) . . . . ?
Cd1 O2 C1 C2 -167.4(8) . . . . ?
Cd1 O5 C11 O6 -13.4(8) . . . . ?
Cd1 O5 C11 C12 162.0(5) . . . . ?
Cd1 O9 C21 O10 97.3(7) . . . . ?
Cd1 O9 C21 C22 -77.1(7) . . . . ?
Cd1 O18 C43 N7 166.1(11) . . . . ?
Cd1 N5 C47A C48A -180.0(17) . . . . ?
Cd1 N5 C47B C48B 173.3(18) . . . . ?
Cd1 N5 C51A C50A -178.0(15) . . . . ?
Cd1 N5 C51B C50B -177.5(13) . . . . ?
Cd1 C1 C2 N1 73(2) . . . . ?
Cd1 C1 C2 C3 -158.3(19) . . . . ?
Cd2 O6 C11 O5 119.8(7) . . . . ?
Cd2 O6 C11 C12 -55.5(10) . . . . ?
Cd2 O10 C21 O9 -10.7(8) . . . . ?
Cd2 O10 C21 C22 164.0(4) . . . . ?
Cd2 O13 C31 O14 2.1(8) . . . . ?
Cd2 O13 C31 C32 -171.3(7) . . . . ?
Cd2 O14 C31 O13 -2.3(9) . . . . ?
Cd2 O14 C31 C32 171.1(6) . . . . ?
Cd2 O17 C40 N6 -166.2(9) . . . . ?
O1 C1 C2 N1 25.7(12) . . . . ?
O1 C1 C2 C3 154.2(9) . . . . ?
O2 C1 C2 N1 -158.8(8) . . . . ?
O2 C1 C2 C3 -30.3(13) . . . . ?
O3 C4 C9 C8 176.6(6) . . . . ?
O3 C4 C9 C10 -2.9(10) . . . . ?
O4 C5 C7 C6 1.9(10) . . . . ?
O4 C5 C7 C8 -178.4(6) . . . . ?
O5 C11 C12 N2 27.1(9) . . . . ?
O5 C11 C12 C13 156.4(6) . . . . ?
O6 C11 C12 N2 -157.4(6) . . . . ?
O6 C11 C12 C13 -28.1(9) . . . . ?
O7 C14 C19 C18 176.1(5) . . . . ?
O7 C14 C19 C20 -5.0(7) . . . . ?
O8 C15 C17 C16 4.1(8) . . . . ?
O8 C15 C17 C18 -176.1(5) . . . . ?
O9 C21 C22 N3 -139.7(6) . . . . ?
O9 C21 C22 C23 -13.1(9) . . . . ?
O10 C21 C22 N3 45.4(8) . . . . ?
O10 C21 C22 C23 172.0(6) . . . . ?
O11 C24 C29 C28 -177.4(5) . . . . ?
O11 C24 C29 C30 1.6(9) . . . . ?
O12 C25 C27 C26 4.4(8) . . . . ?
O12 C25 C27 C28 -176.6(5) . . . . ?
O13 C31 C32 N4 -166.2(7) . . . . ?
O13 C31 C32 C46 -37.2(10) . . . . ?
O14 C31 C32 N4 20.2(10) . . . . ?
O14 C31 C32 C46 149.2(8) . . . . ?
O15 C33 C38 C37 -179.8(6) . . . . ?
O15 C33 C38 C39 0.2(9) . . . . ?
O16 C34 C36 C35 -4.5(8) . . . . ?
O16 C34 C36 C37 176.6(5) . . . . ?
N1 C4 C9 C8 0.1(8) . . . . ?
N1 C4 C9 C10 -179.4(6) . . . . ?
N1 C5 C7 C6 178.8(5) . . . . ?
N1 C5 C7 C8 -1.4(8) . . . . ?
N2 C14 C19 C18 -4.9(6) . . . . ?
N2 C14 C19 C20 174.0(4) . . . . ?
N2 C15 C17 C16 -175.6(5) . . . . ?
N2 C15 C17 C18 4.2(7) . . . . ?
N3 C24 C29 C28 1.1(7) . . . . ?
N3 C24 C29 C30 -179.8(5) . . . . ?
N3 C25 C27 C26 -176.3(5) . . . . ?
N3 C25 C27 C28 2.6(7) . . . . ?
N4 C33 C38 C37 1.1(8) . . . . ?
N4 C33 C38 C39 -178.9(5) . . . . ?
N4 C34 C36 C35 175.8(5) . . . . ?
N4 C34 C36 C37 -3.0(7) . . . . ?
N5 C47A C48A C49 -3(4) . . . . ?
N5 C47B C48B C49 8(4) . . . . ?
C42 N6 C40 O17 -170.3(17) . . . . ?
C2 N1 C4 O3 3.9(9) . . . . ?
C2 N1 C4 C9 -179.4(5) . . . . ?
C2 N1 C5 O4 -3.0(10) . . . . ?
C2 N1 C5 C7 180.0(6) . . . . ?
C4 N1 C2 C1 55.9(9) . . . . ?
C4 N1 C2 C3 -74.3(10) . . . . ?
C4 N1 C5 O4 -178.8(7) . . . . ?
C4 N1 C5 C7 4.2(9) . . . . ?
C4 C9 C10 C6 177.8(6) . . . 2_475 ?
C5 N1 C2 C1 -120.2(8) . . . . ?
C5 N1 C2 C3 109.6(10) . . . . ?
C5 N1 C4 O3 179.8(6) . . . . ?
C5 N1 C4 C9 -3.6(9) . . . . ?
C5 C7 C8 C8 177.9(4) . . . 2_475 ?
C5 C7 C8 C9 -1.7(8) . . . . ?
C6 C7 C8 C8 -2.4(6) . . . 2_475 ?
C6 C7 C8 C9 178.1(5) . . . . ?
C7 C8 C9 C4 2.4(7) . . . . ?
C7 C8 C9 C10 -178.1(5) . . . . ?
C8 C8 C9 C4 -177.2(4) 2_475 . . . ?
C8 C8 C9 C10 2.4(6) 2_475 . . . ?
C8 C9 C10 C6 -1.8(9) . . . 2_475 ?
C10 C6 C7 C5 -177.2(6) 2_475 . . . ?
C10 C6 C7 C8 3.0(9) 2_475 . . . ?
C12 N2 C14 O7 2.8(7) . . . . ?
C12 N2 C14 C19 -176.2(4) . . . . ?
C12 N2 C15 O8 -3.2(8) . . . . ?
C12 N2 C15 C17 176.5(4) . . . . ?
C14 N2 C12 C11 -108.3(6) . . . . ?
C14 N2 C12 C13 121.3(7) . . . . ?
C14 N2 C15 O8 169.5(5) . . . . ?
C14 N2 C15 C17 -10.8(7) . . . . ?
C14 C19 C20 C16 -179.3(5) . . . 2_475 ?
C15 N2 C12 C11 65.0(7) . . . . ?
C15 N2 C12 C13 -65.5(7) . . . . ?
C15 N2 C14 O7 -169.9(5) . . . . ?
C15 N2 C14 C19 11.2(7) . . . . ?
C15 C17 C18 C18 -178.2(3) . . . 2_475 ?
C15 C17 C18 C19 1.1(7) . . . . ?
C16 C17 C18 C18 1.6(6) . . . 2_475 ?
C16 C17 C18 C19 -179.0(5) . . . . ?
C17 C18 C19 C14 -0.8(7) . . . . ?
C17 C18 C19 C20 -179.7(4) . . . . ?
C18 C18 C19 C14 178.5(3) 2_475 . . . ?
C18 C18 C19 C20 -0.4(5) 2_475 . . . ?
C18 C19 C20 C16 -0.4(7) . . . 2_475 ?
C20 C16 C17 C15 177.5(5) 2_475 . . . ?
C20 C16 C17 C18 -2.4(8) 2_475 . . . ?
C22 N3 C24 O11 0.8(8) . . . . ?
C22 N3 C24 C29 -177.7(4) . . . . ?
C22 N3 C25 O12 -4.8(7) . . . . ?
C22 N3 C25 C27 175.9(4) . . . . ?
C24 N3 C22 C21 -125.3(6) . . . . ?
C24 N3 C22 C23 107.3(7) . . . . ?
C24 N3 C25 O12 175.8(5) . . . . ?
C24 N3 C25 C27 -3.5(7) . . . . ?
C24 C29 C30 C26 -178.5(5) . . . 2_565 ?
C25 N3 C22 C21 55.3(6) . . . . ?
C25 N3 C22 C23 -72.1(7) . . . . ?
C25 N3 C24 O11 -179.8(5) . . . . ?
C25 N3 C24 C29 1.6(8) . . . . ?
C25 C27 C28 C28 -178.8(3) . . . 2_565 ?
C25 C27 C28 C29 -0.1(7) . . . . ?
C26 C27 C28 C28 0.1(6) . . . 2_565 ?
C26 C27 C28 C29 178.8(5) . . . . ?
C27 C28 C29 C24 -1.8(7) . . . . ?
C27 C28 C29 C30 179.1(5) . . . . ?
C28 C28 C29 C24 176.9(3) 2_565 . . . ?
C28 C28 C29 C30 -2.1(6) 2_565 . . . ?
C28 C29 C30 C26 0.6(8) . . . 2_565 ?
C30 C26 C27 C25 177.2(5) 2_565 . . . ?
C30 C26 C27 C28 -1.7(8) 2_565 . . . ?
C32 N4 C33 O15 0.2(9) . . . . ?
C32 N4 C33 C38 179.3(5) . . . . ?
C32 N4 C34 O16 1.9(9) . . . . ?
C32 N4 C34 C36 -178.4(5) . . . . ?
C33 N4 C32 C31 61.5(8) . . . . ?
C33 N4 C32 C46 -68.4(9) . . . . ?
C33 N4 C34 O16 -173.4(6) . . . . ?
C33 N4 C34 C36 6.3(8) . . . . ?
C33 C38 C39 C35 178.0(5) . . . 2_565 ?
C34 N4 C32 C31 -114.3(7) . . . . ?
C34 N4 C32 C46 115.8(8) . . . . ?
C34 N4 C33 O15 175.5(6) . . . . ?
C34 N4 C33 C38 -5.4(9) . . . . ?
C34 C36 C37 C37 178.3(3) . . . 2_565 ?
C34 C36 C37 C38 -0.7(7) . . . . ?
C35 C36 C37 C37 -0.6(6) . . . 2_565 ?
C35 C36 C37 C38 -179.6(5) . . . . ?
C36 C37 C38 C33 1.7(7) . . . . ?
C36 C37 C38 C39 -178.3(5) . . . . ?
C37 C37 C38 C33 -177.3(3) 2_565 . . . ?
C37 C37 C38 C39 2.7(6) 2_565 . . . ?
C37 C38 C39 C35 -1.9(8) . . . 2_565 ?
C39 C35 C36 C34 -177.4(5) 2_565 . . . ?
C39 C35 C36 C37 1.4(8) 2_565 . . . ?
C41 N6 C40 O17 -7(2) . . . . ?
C44 N7 C43 O18 170.6(13) . . . . ?
C45 N7 C43 O18 -23(2) . . . . ?
C47A N5 C51A C50A -2(2) . . . . ?
C47A C48A C49 C49 -177.3(19) . . . 2_575 ?
C47A C48A C49 C50A 0(3) . . . . ?
C47B N5 C51B C50B 1(2) . . . . ?
C47B C48B C49 C49 177.3(16) . . . 2_575 ?
C47B C48B C49 C50B -6(3) . . . . ?
C48A C49 C50A C51A 3(3) . . . . ?
C48B C49 C50B C51B 3(2) . . . . ?
C49 C49 C50A C51A 179.6(19) 2_575 . . . ?
C49 C49 C50B C51B 179.2(10) 2_575 . . . ?
C49 C50A C51A N5 -2(3) . . . . ?
C49 C50B C51B N5 0(2) . . . . ?
C51A N5 C47A C48A 4(3) . . . . ?
C51B N5 C47B C48B -5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1537531'
_audit_update_record             
;
2017-03-13 deposited with the CCDC.
2017-03-28 downloaded from the CCDC.
;
_audit_creation_date             2017-03-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H30 Cd N5 O10, C28 H25 Cd N4 O10'
_chemical_formula_sum            'C59 H55 Cd2 N9 O20'
_chemical_formula_weight         1434.92
_chemical_absolute_configuration syn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 -0.8050 1.2290 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0070 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0120 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           77
_space_group_name_H-M_alt        'P 42'
_space_group_name_Hall           'P 4c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z+1/2'
'-x, -y, z'
'y, -x, z+1/2'

_cell_length_a                   16.984(2)
_cell_length_b                   16.984(2)
_cell_length_c                   21.780(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6283(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    260223
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.884
_cell_measurement_theta_min      1.199
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1306
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            260223
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         31.888
_diffrn_reflns_theta_min         1.199
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_source                   'MX1 beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.945
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.934
_reflns_number_gt                11169
_reflns_number_total             20299
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.229
_refine_diff_density_min         -2.675
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details 
;
 Flack x determined using 4315 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.033(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     864
_refine_ls_number_reflns         20299
_refine_ls_number_restraints     154
_refine_ls_R_factor_all          0.1415
_refine_ls_R_factor_gt           0.0883
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2610
_refine_ls_wR_factor_ref         0.3085
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N10-C61 = N10-C62
 1.44 with sigma of 0.01
 C23-C23_$1
 1.45 with sigma of 0.02
 N9-C58 = N9-C59
 1.44 with sigma of 0.01
 N4-C26
 1.32 with sigma of 0.02
 N4-C28 = N4-C27
 1.44 with sigma of 0.01
 N5-C30
 1.44 with sigma of 0.001
 N5-C31
 1.44 with sigma of 0.005
 O20-C60
 1.23 with sigma of 0.02
 O20-H20A = O20-H20B
 0.82 with sigma of 0.001
 O19-H19A = O19-H19B
 0.82 with sigma of 0.001
 C28-C27
 2.5 with sigma of 0.04
 C62-C61
 2.5 with sigma of 0.01
 C59-C58
 2.5 with sigma of 0.04
 C30-C31
 2.5 with sigma of 0.01
 H20A-H20B
 1.3 with sigma of 0.04
 H20A-Cd2
 3 with sigma of 0.04
 H19B-H19A
 1.3 with sigma of 0.04
 H19B-Cd2 = H19A-Cd2
 3 with sigma of 0.04
3. Restrained planarity
 O10, N5, C29, C30, C31
 with sigma of 0.1
 O20, N10, C60, C61, C62
 with sigma of 0.1
 O19, N9, C57, C58, C59
 with sigma of 0.1
4. Rigid bond restraints
 O2, C1, O1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O6, C11, O5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O12, O11, C32
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
Uanis(C27) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N4) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C31) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
6. Rigid body (RIGU) restrains
 O9, N4, C26, C27, C28
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O10, N5, C29, C30, C31
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O20, N10, C60, C61, C62
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O19, N9, C57, C58, C59
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Fixed Sof: H19A(0.5) H19B(0.5) H20A(0.5) H20B(0.5) N9(0.5) N10(0.5) C57(0.5)
 H57(0.5) C58(0.5) H58A(0.5) H58B(0.5) H58C(0.5) C59(0.5) H59A(0.5) H59B(0.5)
 H59C(0.5) C60(0.5) H60(0.5) C61(0.5) H61A(0.5) H61B(0.5) H61C(0.5) C62(0.5)
 H62A(0.5) H62B(0.5) H62C(0.5)
8.a Ternary CH refined with riding coordinates:
 C2(H2), C12(H12), C33(H33), C43(H43)
8.b Me refined with riding coordinates:
 C27(H27A,H27B,H27C), C31(H31A,H31B,H31C), C34(H34A,H34B,H34C), C58(H58A,H58B,
 H58C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C)
8.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C10(H10), C14(H14), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25),
 C26(H26), C29(H29), C35(H35), C41(H41), C47(H47), C51(H51), C52(H52), C53(H53),
  C55(H55), C56(H56), C57(H57), C60(H60)
8.d Idealised Me refined with riding coordinates:
 C59(H59A,H59B,H59C)
8.e Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C13(H13A,H13B,H13C), C28(H28A,H28B,H28C), C30(H30A,H30B,
 H30C), C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.75874(4) 0.75810(4) 0.85498(9) 0.0842(3) Uani 1 1 d . . . . .
O1 O -0.7199(4) 0.6589(5) 0.9184(3) 0.0878(19) Uani 1 1 d . U . . .
O2 O -0.8134(5) 0.7349(6) 0.9617(4) 0.110(3) Uani 1 1 d . U . . .
O3 O -0.6316(5) 0.7073(4) 1.0326(4) 0.0875(19) Uani 1 1 d . . . . .
O4 O -0.7447(3) 0.4652(4) 1.0188(4) 0.0823(17) Uani 1 1 d . . . . .
O5 O -0.6617(5) 0.7194(4) 0.7919(3) 0.0867(18) Uani 1 1 d . U . . .
O6 O -0.7358(6) 0.8112(5) 0.7484(4) 0.108(3) Uani 1 1 d . U . . .
O7 O -0.7079(4) 0.6311(4) 0.6771(4) 0.0830(18) Uani 1 1 d . . . . .
O8 O -0.4668(5) 0.7437(3) 0.6923(4) 0.0850(17) Uani 1 1 d . . . . .
O9 O -0.8529(6) 0.6707(6) 0.8180(5) 0.117(3) Uani 1 1 d . U . . .
O10 O -0.6729(6) 0.8501(5) 0.8955(5) 0.120(3) Uani 1 1 d . U . . .
N1 N -0.6871(4) 0.5877(5) 1.0248(3) 0.0688(17) Uani 1 1 d . . . . .
N2 N -0.5861(4) 0.6870(4) 0.6857(3) 0.0672(16) Uani 1 1 d . . . . .
N3 N -0.8528(5) 0.8517(5) 0.8548(5) 0.090(2) Uani 1 1 d . . . . .
N4 N -0.8667(6) 0.5631(5) 0.7536(4) 0.098(3) Uani 1 1 d D U . . .
N5 N -0.5650(5) 0.8655(5) 0.9564(4) 0.094(2) Uani 1 1 d D U . . .
C1 C -0.7645(6) 0.6780(6) 0.9628(5) 0.080(2) Uani 1 1 d . U . . .
C2 C -0.7665(5) 0.6251(6) 1.0188(5) 0.079(2) Uani 1 1 d . . . . .
H2 H -0.804324 0.581698 1.009207 0.095 Uiso 1 1 calc R . . . .
C3 C -0.7940(7) 0.6615(9) 1.0747(5) 0.105(4) Uani 1 1 d . . . . .
H3A H -0.784582 0.625924 1.109396 0.158 Uiso 1 1 calc GR . . . .
H3B H -0.850561 0.672248 1.071359 0.158 Uiso 1 1 calc GR . . . .
H3C H -0.765647 0.710986 1.081449 0.158 Uiso 1 1 calc GR . . . .
C4 C -0.6219(6) 0.6370(6) 1.0285(5) 0.073(2) Uani 1 1 d . . . . .
C5 C -0.4768(5) 0.6451(5) 1.0248(4) 0.069(2) Uani 1 1 d . . . . .
H5 H -0.481561 0.700859 1.025971 0.083 Uiso 1 1 calc R . . . .
C6 C -0.5438(5) 0.6001(4) 1.0252(4) 0.0570(15) Uani 1 1 d . . . . .
C7 C -0.5386(5) 0.5170(4) 1.0259(4) 0.0571(17) Uani 1 1 d . . . . .
C8 C -0.6040(4) 0.4683(4) 1.0252(3) 0.0545(15) Uani 1 1 d . . . . .
C9 C -0.6823(5) 0.5047(5) 1.0223(4) 0.0631(17) Uani 1 1 d . . . . .
C10 C -0.5967(6) 0.3877(5) 1.0229(4) 0.067(2) Uani 1 1 d . . . . .
H10 H -0.642083 0.355224 1.019992 0.080 Uiso 1 1 calc R . . . .
C11 C -0.6801(7) 0.7647(5) 0.7469(5) 0.081(2) Uani 1 1 d . U . . .
C12 C -0.6248(7) 0.7660(5) 0.6922(5) 0.084(3) Uani 1 1 d . . . . .
H12 H -0.582489 0.805269 0.701180 0.101 Uiso 1 1 calc R . . . .
C13 C -0.6665(11) 0.7922(9) 0.6327(6) 0.132(6) Uani 1 1 d . . . . .
H13A H -0.634758 0.776438 0.597132 0.198 Uiso 1 1 calc GR . . . .
H13B H -0.672712 0.849525 0.632836 0.198 Uiso 1 1 calc GR . . . .
H13C H -0.718374 0.767170 0.630226 0.198 Uiso 1 1 calc GR . . . .
C14 C -0.3900(5) 0.5991(5) 0.6864(4) 0.064(2) Uani 1 1 d . . . . .
H14 H -0.358222 0.645127 0.688062 0.077 Uiso 1 1 calc R . . . .
C15 C -0.4690(5) 0.6050(5) 0.6849(4) 0.0565(16) Uani 1 1 d . . . . .
C16 C -0.5052(5) 0.6823(5) 0.6884(4) 0.0630(17) Uani 1 1 d . . . . .
C17 C -0.5177(4) 0.5389(5) 0.6834(3) 0.0526(15) Uani 1 1 d . . . . .
C18 C -0.5995(4) 0.5444(4) 0.6830(4) 0.0577(15) Uani 1 1 d . . . . .
C19 C -0.6371(5) 0.6221(5) 0.6813(4) 0.0635(19) Uani 1 1 d . . . . .
C20 C -0.6453(5) 0.4764(5) 0.6854(5) 0.072(2) Uani 1 1 d . . . . .
H20 H -0.701055 0.480779 0.686289 0.087 Uiso 1 1 calc R . . . .
C21 C -0.9281(7) 0.8348(7) 0.8442(5) 0.092(3) Uani 1 1 d . . . . .
H21 H -0.941528 0.781496 0.836151 0.110 Uiso 1 1 calc R . . . .
C22 C -0.9882(7) 0.8902(6) 0.8440(5) 0.090(3) Uani 1 1 d . . . . .
H22 H -1.041110 0.875320 0.836034 0.108 Uiso 1 1 calc R . . . .
C23 C -0.9683(5) 0.9687(5) 0.8560(5) 0.076(2) Uani 1 1 d D . . . .
C24 C -0.8893(7) 0.9877(7) 0.8659(4) 0.091(3) Uani 1 1 d . . . . .
H24 H -0.873406 1.040493 0.873225 0.110 Uiso 1 1 calc R . . . .
C25 C -0.8357(7) 0.9278(7) 0.8647(5) 0.094(3) Uani 1 1 d . . . . .
H25 H -0.782060 0.940989 0.871357 0.113 Uiso 1 1 calc R . . . .
C26 C -0.8633(11) 0.6382(7) 0.7667(6) 0.122(5) Uani 1 1 d D U . . .
H26 H -0.869446 0.672940 0.732910 0.146 Uiso 1 1 calc R . . . .
C27 C -0.875(2) 0.5046(17) 0.8028(13) 0.294(17) Uani 1 1 d D U . . .
H27A H -0.876498 0.451643 0.784884 0.442 Uiso 1 1 calc R . . . .
H27B H -0.829875 0.508566 0.830784 0.442 Uiso 1 1 calc R . . . .
H27C H -0.923679 0.514380 0.825528 0.442 Uiso 1 1 calc R . . . .
C28 C -0.8889(15) 0.5480(15) 0.6895(7) 0.208(12) Uani 1 1 d D U . . .
H28A H -0.944733 0.560377 0.683641 0.312 Uiso 1 1 calc GR . . . .
H28B H -0.879655 0.492421 0.679713 0.312 Uiso 1 1 calc GR . . . .
H28C H -0.857011 0.581094 0.662227 0.312 Uiso 1 1 calc GR . . . .
C29 C -0.6333(9) 0.8588(12) 0.9377(8) 0.158(8) Uani 1 1 d . U . . .
H29 H -0.666905 0.862295 0.972474 0.190 Uiso 1 1 calc R . . . .
C30 C -0.5510(13) 0.8927(16) 1.0181(5) 0.233(15) Uani 1 1 d D U . . .
H30A H -0.587815 0.935387 1.027753 0.349 Uiso 1 1 calc GR . . . .
H30B H -0.496873 0.912065 1.021510 0.349 Uiso 1 1 calc GR . . . .
H30C H -0.558959 0.849124 1.046926 0.349 Uiso 1 1 calc GR . . . .
C31 C -0.5039(15) 0.825(2) 0.9230(13) 0.319(16) Uani 1 1 d D U . . .
H31A H -0.452975 0.835584 0.942621 0.479 Uiso 1 1 calc R . . . .
H31B H -0.514416 0.768684 0.923080 0.479 Uiso 1 1 calc R . . . .
H31C H -0.502717 0.844691 0.880621 0.479 Uiso 1 1 calc R . . . .
Cd2 Cd -0.25801(5) 0.74197(5) 0.85499(11) 0.1036(3) Uani 1 1 d D . . . .
O11 O -0.2147(5) 0.8287(6) 0.9247(4) 0.102(2) Uani 1 1 d . U . . .
O12 O -0.3227(8) 0.7720(7) 0.9608(5) 0.147(5) Uani 1 1 d . U . . .
O13 O -0.2436(4) 0.9945(5) 1.0058(4) 0.093(2) Uani 1 1 d . . . . .
O14 O -0.0942(5) 0.7730(5) 1.0377(5) 0.106(2) Uani 1 1 d . . . . .
O15 O -0.1731(6) 0.7866(5) 0.7846(4) 0.103(2) Uani 1 1 d . . . . .
O16 O -0.2267(7) 0.6784(7) 0.7477(5) 0.132(4) Uani 1 1 d . . . . .
O17 O -0.2262(5) 0.9073(5) 0.6710(4) 0.099(2) Uani 1 1 d . . . . .
O18 O -0.0074(5) 0.7563(3) 0.7035(4) 0.093(2) Uani 1 1 d . . . . .
O19 O -0.1642(7) 0.6523(5) 0.8924(5) 0.133(3) Uani 1 1 d D U . . .
H19A H -0.121(3) 0.663(4) 0.907(5) 0.200 Uiso 0.5 1 d DR . P A 2
H19B H -0.159(8) 0.6044(18) 0.890(12) 0.200 Uiso 0.5 1 d DR . P B 2
O20 O -0.3450(6) 0.8394(9) 0.8158(4) 0.148(4) Uani 1 1 d D U . . .
H20A H -0.370(4) 0.846(6) 0.7842(19) 0.223 Uiso 0.5 1 d DR . P C 2
H20B H -0.305(3) 0.864(5) 0.807(6) 0.223 Uiso 0.5 1 d DR . P D 2
N6 N -0.1707(5) 0.8862(6) 1.0331(4) 0.083(2) Uani 1 1 d . . . . .
N7 N -0.1146(6) 0.8305(5) 0.6765(3) 0.079(2) Uani 1 1 d . . . . .
N8 N -0.3542(5) 0.6456(6) 0.8565(6) 0.090(2) Uani 1 1 d . . . . .
N9 N -0.0569(8) 0.6263(8) 0.9522(8) 0.086(4) Uani 0.5 1 d D U P E 1
N10 N -0.3712(8) 0.9434(8) 0.7622(10) 0.105(5) Uani 0.5 1 d D U P F 1
C32 C -0.2590(8) 0.8118(8) 0.9673(6) 0.101(3) Uani 1 1 d . U . . .
C33 C -0.2390(6) 0.8331(8) 1.0340(5) 0.092(3) Uani 1 1 d . . . . .
H33 H -0.219741 0.783157 1.053138 0.111 Uiso 1 1 calc R . . . .
C34 C -0.3075(7) 0.8616(10) 1.0754(6) 0.111(4) Uani 1 1 d . . . . .
H34A H -0.350686 0.823401 1.073663 0.167 Uiso 1 1 calc R . . . .
H34B H -0.288873 0.866447 1.117808 0.167 Uiso 1 1 calc R . . . .
H34C H -0.326166 0.912889 1.060872 0.167 Uiso 1 1 calc R . . . .
C35 C -0.1146(6) 1.0927(8) 1.0200(4) 0.081(3) Uani 1 1 d . . . . .
H35 H -0.165171 1.116167 1.016060 0.097 Uiso 1 1 calc R . . . .
C36 C -0.1080(5) 1.0136(6) 1.0218(4) 0.066(2) Uani 1 1 d . . . . .
C37 C -0.1800(5) 0.9659(7) 1.0200(4) 0.078(2) Uani 1 1 d . . . . .
C38 C -0.0336(5) 0.9785(6) 1.0243(4) 0.065(2) Uani 1 1 d . . . . .
C39 C -0.0976(7) 0.8453(8) 1.0321(5) 0.091(3) Uani 1 1 d . . . . .
C40 C -0.0257(5) 0.8946(6) 1.0259(4) 0.069(2) Uani 1 1 d . . . . .
C41 C 0.0470(6) 0.8589(7) 1.0238(4) 0.084(3) Uani 1 1 d . . . . .
H41 H 0.051588 0.803166 1.024817 0.100 Uiso 1 1 calc R . . . .
C42 C -0.1902(8) 0.7421(9) 0.7409(7) 0.105(4) Uani 1 1 d . . . . .
C43 C -0.1674(8) 0.7578(6) 0.6759(5) 0.089(3) Uani 1 1 d . . . . .
H43 H -0.217089 0.775298 0.655350 0.106 Uiso 1 1 calc R . . . .
C44 C -0.1373(10) 0.6913(7) 0.6369(7) 0.116(4) Uani 1 1 d . . . . .
H44A H -0.181255 0.657112 0.625078 0.173 Uiso 1 1 calc GR . . . .
H44B H -0.098587 0.660689 0.660227 0.173 Uiso 1 1 calc GR . . . .
H44C H -0.112341 0.712660 0.599883 0.173 Uiso 1 1 calc GR . . . .
C45 C -0.1528(7) 0.9038(7) 0.6774(4) 0.081(3) Uani 1 1 d . . . . .
C46 C -0.0354(6) 0.8205(5) 0.6892(4) 0.075(2) Uani 1 1 d . . . . .
C47 C 0.0947(6) 0.8874(6) 0.6886(4) 0.073(2) Uani 1 1 d . . . . .
H47 H 0.119114 0.837461 0.693124 0.088 Uiso 1 1 calc R . . . .
C48 C 0.0142(6) 0.8927(5) 0.6865(4) 0.0657(19) Uani 1 1 d . . . . .
C49 C -0.0219(5) 0.9652(5) 0.6833(3) 0.0599(19) Uani 1 1 d . . . . .
C50 C -0.1061(6) 0.9735(6) 0.6821(4) 0.071(2) Uani 1 1 d . . . . .
C51 C -0.1395(7) 1.0469(6) 0.6843(5) 0.081(3) Uani 1 1 d . . . . .
H51 H -0.195208 1.051749 0.682693 0.098 Uiso 1 1 calc R . . . .
C52 C -0.3347(7) 0.5721(8) 0.8662(5) 0.089(3) Uani 1 1 d . . . . .
H52 H -0.280915 0.559926 0.873344 0.107 Uiso 1 1 calc R . . . .
C53 C -0.3892(6) 0.5113(7) 0.8667(4) 0.081(3) Uani 1 1 d . . . . .
H53 H -0.373387 0.458530 0.874340 0.097 Uiso 1 1 calc R . . . .
C54 C -0.4693(6) 0.5301(6) 0.8553(5) 0.077(2) Uani 1 1 d . . . . .
C55 C -0.4869(6) 0.6089(6) 0.8427(4) 0.080(3) Uani 1 1 d . . . . .
H55 H -0.539562 0.624034 0.833731 0.096 Uiso 1 1 calc R . . . .
C56 C -0.4275(7) 0.6651(6) 0.8434(5) 0.090(3) Uani 1 1 d . . . . .
H56 H -0.439878 0.718373 0.834257 0.108 Uiso 1 1 calc R . . . .
C57 C -0.1278(10) 0.6395(11) 0.9425(10) 0.080(4) Uani 0.5 1 d . U P E 1
H57 H -0.160035 0.640159 0.978132 0.096 Uiso 0.5 1 calc R . P E 1
C58 C 0.0196(9) 0.6521(19) 0.9398(14) 0.139(13) Uani 0.5 1 d D U P E 1
H58A H 0.057385 0.617672 0.960635 0.209 Uiso 0.5 1 calc R . P E 1
H58B H 0.028955 0.650413 0.895401 0.209 Uiso 0.5 1 calc R . P E 1
H58C H 0.025985 0.706172 0.954587 0.209 Uiso 0.5 1 calc R . P E 1
C59 C -0.043(2) 0.6112(18) 1.0175(10) 0.140(10) Uani 0.5 1 d D U P E 1
H59A H -0.068560 0.652129 1.042038 0.211 Uiso 0.5 1 calc R . P E 1
H59B H 0.013950 0.611858 1.025517 0.211 Uiso 0.5 1 calc R . P E 1
H59C H -0.064375 0.559615 1.028481 0.211 Uiso 0.5 1 calc R . P E 1
C60 C -0.3621(12) 0.8724(11) 0.7659(9) 0.090(5) Uani 0.5 1 d D U P F 1
H60 H -0.367988 0.841122 0.730056 0.108 Uiso 0.5 1 calc R . P F 1
C61 C -0.401(2) 0.953(2) 0.7006(13) 0.21(2) Uani 0.5 1 d D U P F 1
H61A H -0.410879 1.008849 0.692555 0.316 Uiso 0.5 1 calc R . P F 1
H61B H -0.362600 0.932738 0.671131 0.316 Uiso 0.5 1 calc R . P F 1
H61C H -0.450623 0.923554 0.696351 0.316 Uiso 0.5 1 calc R . P F 1
C62 C -0.368(3) 1.0095(14) 0.8026(16) 0.201(19) Uani 0.5 1 d D U P F 1
H62A H -0.379699 1.057678 0.779597 0.301 Uiso 0.5 1 calc R . P F 1
H62B H -0.406826 1.002816 0.835465 0.301 Uiso 0.5 1 calc R . P F 1
H62C H -0.315180 1.013351 0.820496 0.301 Uiso 0.5 1 calc R . P F 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
Cd1 O1 2.276(7) . ?
Cd1 O5 2.244(7) . ?
Cd1 O9 2.326(10) . ?
Cd1 O10 2.312(10) . ?
Cd1 N3 2.255(6) . ?
Cd1 C1 2.716(11) . ?
Cd1 C11 2.708(11) . ?
O1 C1 1.269(13) . ?
O2 C1 1.275(11) . ?
O3 C4 1.209(12) . ?
O4 C9 1.257(10) . ?
O5 C11 1.284(12) . ?
O6 C11 1.234(11) . ?
O7 C19 1.216(11) . ?
O8 C16 1.234(10) . ?
O9 C26 1.259(17) . ?
O10 C29 1.148(17) . ?
N1 C2 1.498(10) . ?
N1 C4 1.389(13) . ?
N1 C9 1.413(12) . ?
N2 C12 1.500(10) . ?
N2 C16 1.379(11) . ?
N2 C19 1.405(12) . ?
N3 C21 1.330(16) . ?
N3 C25 1.341(16) . ?
N4 C26 1.308(14) . ?
N4 C27 1.469(13) . ?
N4 C28 1.469(12) . ?
N5 C29 1.236(16) . ?
N5 C30 1.4402(15) . ?
N5 C31 1.438(7) . ?
C1 C2 1.515(14) . ?
C2 H2 1.0000 . ?
C2 C3 1.444(15) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C6 1.469(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.372(12) . ?
C5 C10 1.367(14) 3_465 ?
C6 C7 1.414(10) . ?
C7 C7 1.431(17) 3_465 ?
C7 C8 1.385(11) . ?
C8 C9 1.466(11) . ?
C8 C10 1.376(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.517(15) . ?
C12 H12 1.0000 . ?
C12 C13 1.543(16) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.346(12) . ?
C14 C20 1.416(13) 3_465 ?
C15 C16 1.451(11) . ?
C15 C17 1.395(11) . ?
C17 C17 1.451(16) 3_465 ?
C17 C18 1.392(10) . ?
C18 C19 1.465(11) . ?
C18 C20 1.394(12) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.388(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.399(16) . ?
C23 C23 1.514(12) 3_375 ?
C23 C24 1.397(17) . ?
C24 H24 0.9500 . ?
C24 C25 1.366(13) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
Cd2 O11 2.240(8) . ?
Cd2 O15 2.237(8) . ?
Cd2 O19 2.350(11) . ?
Cd2 O20 2.377(12) . ?
Cd2 N8 2.312(8) . ?
Cd2 C32 2.719(13) . ?
Cd2 C42 2.739(13) . ?
O11 C32 1.230(15) . ?
O12 C32 1.283(15) . ?
O13 C37 1.224(12) . ?
O14 C39 1.234(15) . ?
O15 C42 1.250(17) . ?
O16 C42 1.256(15) . ?
O17 C45 1.257(14) . ?
O18 C46 1.229(11) . ?
O19 H19A 0.8201(16) . ?
O19 H19B 0.8200(15) . ?
O19 C57 1.27(2) . ?
O20 H20A 0.8200(15) . ?
O20 H20B 0.8201(17) . ?
O20 C60 1.26(2) . ?
N6 C33 1.469(13) . ?
N6 C37 1.393(15) . ?
N6 C39 1.423(15) . ?
N7 C43 1.528(13) . ?
N7 C45 1.404(14) . ?
N7 C46 1.384(14) . ?
N8 C52 1.309(16) . ?
N8 C56 1.320(16) . ?
N9 C57 1.24(2) . ?
N9 C58 1.397(13) . ?
N9 C59 1.464(13) . ?
N10 C60 1.22(2) . ?
N10 C61 1.444(13) . ?
N10 C62 1.427(13) . ?
C32 C33 1.534(16) . ?
C33 H33 1.0000 . ?
C33 C34 1.549(17) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35 0.9500 . ?
C35 C36 1.350(16) . ?
C35 C41 1.416(16) 3_575 ?
C36 C37 1.466(13) . ?
C36 C38 1.398(12) . ?
C38 C38 1.36(2) 3_575 ?
C38 C40 1.432(14) . ?
C39 C40 1.487(16) . ?
C40 C41 1.375(13) . ?
C41 H41 0.9500 . ?
C42 C43 1.492(17) . ?
C43 H43 1.0000 . ?
C43 C44 1.503(17) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C50 1.428(16) . ?
C46 C48 1.489(13) . ?
C47 H47 0.9500 . ?
C47 C48 1.370(14) . ?
C47 C51 1.354(15) 3_575 ?
C48 C49 1.378(12) . ?
C49 C49 1.395(18) 3_575 ?
C49 C50 1.437(13) . ?
C50 C51 1.370(13) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C52 C53 1.388(15) . ?
C53 H53 0.9500 . ?
C53 C54 1.419(15) . ?
C54 C54 1.462(16) 3_465 ?
C54 C55 1.399(15) . ?
C55 H55 0.9500 . ?
C55 C56 1.388(14) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O9 86.4(3) . . ?
O1 Cd1 O10 94.9(3) . . ?
O1 Cd1 C1 27.7(3) . . ?
O1 Cd1 C11 114.5(3) . . ?
O5 Cd1 O1 86.7(2) . . ?
O5 Cd1 O9 96.1(3) . . ?
O5 Cd1 O10 88.2(3) . . ?
O5 Cd1 N3 136.6(3) . . ?
O5 Cd1 C1 114.1(3) . . ?
O5 Cd1 C11 28.1(3) . . ?
O9 Cd1 C1 87.4(3) . . ?
O9 Cd1 C11 93.7(4) . . ?
O10 Cd1 O9 175.6(3) . . ?
O10 Cd1 C1 91.8(3) . . ?
O10 Cd1 C11 89.6(4) . . ?
N3 Cd1 O1 136.7(3) . . ?
N3 Cd1 O9 87.8(4) . . ?
N3 Cd1 O10 88.3(3) . . ?
N3 Cd1 C1 109.2(4) . . ?
N3 Cd1 C11 108.6(3) . . ?
C11 Cd1 C1 142.2(3) . . ?
C1 O1 Cd1 95.8(5) . . ?
C11 O5 Cd1 96.5(5) . . ?
C26 O9 Cd1 133.1(10) . . ?
C29 O10 Cd1 139.6(11) . . ?
C4 N1 C2 117.8(8) . . ?
C4 N1 C9 123.9(7) . . ?
C9 N1 C2 118.2(8) . . ?
C16 N2 C12 119.0(8) . . ?
C16 N2 C19 124.8(7) . . ?
C19 N2 C12 116.0(7) . . ?
C21 N3 Cd1 121.9(7) . . ?
C21 N3 C25 116.4(7) . . ?
C25 N3 Cd1 121.7(8) . . ?
C26 N4 C27 120.3(17) . . ?
C26 N4 C28 113.0(13) . . ?
C28 N4 C27 123.4(17) . . ?
C29 N5 C30 119.4(15) . . ?
C29 N5 C31 117.9(18) . . ?
C31 N5 C30 120.3(11) . . ?
O1 C1 Cd1 56.5(5) . . ?
O1 C1 O2 124.6(9) . . ?
O1 C1 C2 118.4(8) . . ?
O2 C1 Cd1 68.1(6) . . ?
O2 C1 C2 116.7(9) . . ?
C2 C1 Cd1 173.7(7) . . ?
N1 C2 C1 107.5(8) . . ?
N1 C2 H2 106.5 . . ?
C1 C2 H2 106.5 . . ?
C3 C2 N1 113.6(8) . . ?
C3 C2 C1 115.7(9) . . ?
C3 C2 H2 106.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O3 C4 N1 119.4(9) . . ?
O3 C4 C6 123.2(10) . . ?
N1 C4 C6 117.3(8) . . ?
C6 C5 H5 119.0 . . ?
C10 C5 H5 119.0 3_465 . ?
C10 C5 C6 122.0(8) 3_465 . ?
C5 C6 C4 120.8(7) . . ?
C5 C6 C7 120.3(8) . . ?
C7 C6 C4 118.8(8) . . ?
C6 C7 C7 117.4(9) . 3_465 ?
C8 C7 C6 123.0(8) . . ?
C8 C7 C7 119.6(9) . 3_465 ?
C7 C8 C9 118.5(7) . . ?
C10 C8 C7 121.4(8) . . ?
C10 C8 C9 120.0(8) . . ?
O4 C9 N1 119.1(7) . . ?
O4 C9 C8 122.9(8) . . ?
N1 C9 C8 118.1(7) . . ?
C5 C10 C8 119.2(9) 3_465 . ?
C5 C10 H10 120.4 3_465 . ?
C8 C10 H10 120.4 . . ?
O5 C11 Cd1 55.4(5) . . ?
O5 C11 C12 117.2(8) . . ?
O6 C11 Cd1 68.0(6) . . ?
O6 C11 O5 123.4(9) . . ?
O6 C11 C12 119.1(9) . . ?
C12 C11 Cd1 171.2(8) . . ?
N2 C12 C11 109.4(8) . . ?
N2 C12 H12 107.5 . . ?
N2 C12 C13 112.3(8) . . ?
C11 C12 H12 107.5 . . ?
C11 C12 C13 112.4(10) . . ?
C13 C12 H12 107.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14 120.4 . . ?
C15 C14 C20 119.2(9) . 3_465 ?
C20 C14 H14 120.4 3_465 . ?
C14 C15 C16 119.2(8) . . ?
C14 C15 C17 122.2(8) . . ?
C17 C15 C16 118.5(7) . . ?
O8 C16 N2 118.7(8) . . ?
O8 C16 C15 123.0(8) . . ?
N2 C16 C15 118.2(7) . . ?
C15 C17 C17 119.1(8) . 3_465 ?
C18 C17 C15 122.5(7) . . ?
C18 C17 C17 118.4(9) . 3_465 ?
C17 C18 C19 119.7(7) . . ?
C17 C18 C20 120.0(7) . . ?
C20 C18 C19 120.2(7) . . ?
O7 C19 N2 121.0(8) . . ?
O7 C19 C18 123.1(9) . . ?
N2 C19 C18 115.9(7) . . ?
C14 C20 H20 119.5 3_465 . ?
C18 C20 C14 121.0(8) . 3_465 ?
C18 C20 H20 119.5 . . ?
N3 C21 H21 118.0 . . ?
N3 C21 C22 124.1(11) . . ?
C22 C21 H21 118.0 . . ?
C21 C22 H22 121.1 . . ?
C21 C22 C23 117.9(11) . . ?
C23 C22 H22 121.1 . . ?
C22 C23 C23 119.9(12) . 3_375 ?
C24 C23 C22 118.7(7) . . ?
C24 C23 C23 121.4(12) . 3_375 ?
C23 C24 H24 121.2 . . ?
C25 C24 C23 117.7(12) . . ?
C25 C24 H24 121.2 . . ?
N3 C25 C24 125.2(12) . . ?
N3 C25 H25 117.4 . . ?
C24 C25 H25 117.4 . . ?
O9 C26 N4 128.9(12) . . ?
O9 C26 H26 115.5 . . ?
N4 C26 H26 115.5 . . ?
N4 C27 H27A 109.5 . . ?
N4 C27 H27B 109.5 . . ?
N4 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 H28A 109.5 . . ?
N4 C28 H28B 109.5 . . ?
N4 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O10 C29 N5 145.7(19) . . ?
O10 C29 H29 107.2 . . ?
N5 C29 H29 107.2 . . ?
N5 C30 H30A 109.5 . . ?
N5 C30 H30B 109.5 . . ?
N5 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N5 C31 H31A 109.5 . . ?
N5 C31 H31B 109.5 . . ?
N5 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O11 Cd2 O19 88.2(4) . . ?
O11 Cd2 O20 89.4(4) . . ?
O11 Cd2 N8 133.5(4) . . ?
O11 Cd2 C32 26.5(3) . . ?
O11 Cd2 C42 118.5(4) . . ?
O15 Cd2 O11 91.7(3) . . ?
O15 Cd2 O19 91.1(4) . . ?
O15 Cd2 O20 85.4(4) . . ?
O15 Cd2 N8 134.8(4) . . ?
O15 Cd2 C32 118.2(4) . . ?
O15 Cd2 C42 26.7(3) . . ?
O19 Cd2 O20 175.7(4) . . ?
O19 Cd2 C32 88.6(4) . . ?
O19 Cd2 C42 91.7(4) . . ?
O20 Cd2 C32 90.9(4) . . ?
O20 Cd2 C42 86.3(4) . . ?
N8 Cd2 O19 90.9(4) . . ?
N8 Cd2 O20 93.3(4) . . ?
N8 Cd2 C32 106.9(4) . . ?
N8 Cd2 C42 108.1(4) . . ?
C32 Cd2 C42 145.0(4) . . ?
C32 O11 Cd2 99.0(7) . . ?
C42 O15 Cd2 99.6(7) . . ?
Cd2 O19 H19A 127(5) . . ?
Cd2 O19 H19B 134(6) . . ?
H19A O19 H19B 98(5) . . ?
C57 O19 Cd2 137.5(11) . . ?
Cd2 O20 H20A 136(7) . . ?
Cd2 O20 H20B 86(6) . . ?
H20A O20 H20B 99(6) . . ?
C60 O20 Cd2 139.8(12) . . ?
C37 N6 C33 120.7(9) . . ?
C37 N6 C39 124.8(10) . . ?
C39 N6 C33 112.9(10) . . ?
C45 N7 C43 116.4(10) . . ?
C46 N7 C43 118.3(8) . . ?
C46 N7 C45 123.8(9) . . ?
C52 N8 Cd2 119.9(8) . . ?
C52 N8 C56 120.8(9) . . ?
C56 N8 Cd2 119.1(8) . . ?
C57 N9 C58 144.2(19) . . ?
C57 N9 C59 111(2) . . ?
C58 N9 C59 95.2(19) . . ?
C60 N10 C61 103(2) . . ?
C60 N10 C62 137(2) . . ?
C62 N10 C61 119.9(15) . . ?
O11 C32 Cd2 54.5(6) . . ?
O11 C32 O12 123.8(11) . . ?
O11 C32 C33 121.5(10) . . ?
O12 C32 Cd2 71.1(7) . . ?
O12 C32 C33 114.5(11) . . ?
C33 C32 Cd2 162.3(10) . . ?
N6 C33 C32 107.9(9) . . ?
N6 C33 H33 105.5 . . ?
N6 C33 C34 114.1(10) . . ?
C32 C33 H33 105.5 . . ?
C32 C33 C34 117.2(10) . . ?
C34 C33 H33 105.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 H35 119.7 . . ?
C36 C35 C41 120.6(10) . 3_575 ?
C41 C35 H35 119.7 3_575 . ?
C35 C36 C37 118.7(9) . . ?
C35 C36 C38 120.1(10) . . ?
C38 C36 C37 121.3(9) . . ?
O13 C37 N6 122.5(9) . . ?
O13 C37 C36 121.5(10) . . ?
N6 C37 C36 115.9(8) . . ?
C36 C38 C40 120.7(9) . . ?
C38 C38 C36 122.1(11) 3_575 . ?
C38 C38 C40 117.2(10) 3_575 . ?
O14 C39 N6 121.6(12) . . ?
O14 C39 C40 122.0(11) . . ?
N6 C39 C40 116.3(10) . . ?
C38 C40 C39 119.1(8) . . ?
C41 C40 C38 121.5(10) . . ?
C41 C40 C39 119.4(10) . . ?
C35 C41 H41 120.8 3_575 . ?
C40 C41 C35 118.3(10) . 3_575 ?
C40 C41 H41 120.8 . . ?
O15 C42 Cd2 53.6(6) . . ?
O15 C42 O16 123.1(11) . . ?
O15 C42 C43 123.7(11) . . ?
O16 C42 Cd2 71.6(7) . . ?
O16 C42 C43 113.2(13) . . ?
C43 C42 Cd2 166.0(10) . . ?
N7 C43 H43 105.0 . . ?
C42 C43 N7 106.8(9) . . ?
C42 C43 H43 105.0 . . ?
C42 C43 C44 119.4(11) . . ?
C44 C43 N7 114.4(10) . . ?
C44 C43 H43 105.0 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O17 C45 N7 120.0(11) . . ?
O17 C45 C50 121.3(10) . . ?
N7 C45 C50 118.6(10) . . ?
O18 C46 N7 122.4(9) . . ?
O18 C46 C48 121.5(9) . . ?
N7 C46 C48 116.1(8) . . ?
C48 C47 H47 119.8 . . ?
C51 C47 H47 119.8 3_575 . ?
C51 C47 C48 120.3(9) 3_575 . ?
C47 C48 C46 120.6(9) . . ?
C47 C48 C49 120.3(9) . . ?
C49 C48 C46 119.1(8) . . ?
C48 C49 C49 121.3(11) . 3_575 ?
C48 C49 C50 122.1(9) . . ?
C49 C49 C50 116.6(10) 3_575 . ?
C45 C50 C49 118.2(8) . . ?
C51 C50 C45 121.8(10) . . ?
C51 C50 C49 120.0(10) . . ?
C47 C51 C50 121.3(10) 3_575 . ?
C47 C51 H51 119.4 3_575 . ?
C50 C51 H51 119.4 . . ?
N8 C52 H52 118.5 . . ?
N8 C52 C53 122.9(12) . . ?
C53 C52 H52 118.5 . . ?
C52 C53 H53 121.0 . . ?
C52 C53 C54 118.0(11) . . ?
C54 C53 H53 121.0 . . ?
C53 C54 C54 121.8(12) . 3_465 ?
C55 C54 C53 117.1(8) . . ?
C55 C54 C54 121.1(12) . 3_465 ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 119.9(10) . . ?
C56 C55 H55 120.0 . . ?
N8 C56 C55 121.1(11) . . ?
N8 C56 H56 119.5 . . ?
C55 C56 H56 119.5 . . ?
O19 C57 H57 114.8 . . ?
N9 C57 O19 130.3(19) . . ?
N9 C57 H57 114.8 . . ?
N9 C58 H58A 109.5 . . ?
N9 C58 H58B 109.5 . . ?
N9 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N9 C59 H59A 109.5 . . ?
N9 C59 H59B 109.5 . . ?
N9 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O20 C60 H60 119.1 . . ?
N10 C60 O20 121.9(19) . . ?
N10 C60 H60 119.1 . . ?
N10 C61 H61A 109.5 . . ?
N10 C61 H61B 109.5 . . ?
N10 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N10 C62 H62A 109.5 . . ?
N10 C62 H62B 109.5 . . ?
N10 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?

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
Cd1 O1 C1 O2 2.3(12) . . . . ?
Cd1 O1 C1 C2 175.7(8) . . . . ?
Cd1 O5 C11 O6 0.7(12) . . . . ?
Cd1 O5 C11 C12 174.5(8) . . . . ?
Cd1 O9 C26 N4 121.8(16) . . . . ?
Cd1 O10 C29 N5 114(3) . . . . ?
Cd1 N3 C21 C22 179.5(8) . . . . ?
Cd1 N3 C25 C24 -179.3(8) . . . . ?
O1 C1 C2 N1 30.5(13) . . . . ?
O1 C1 C2 C3 158.6(10) . . . . ?
O2 C1 C2 N1 -155.5(9) . . . . ?
O2 C1 C2 C3 -27.4(14) . . . . ?
O3 C4 C6 C5 -2.0(15) . . . . ?
O3 C4 C6 C7 174.5(9) . . . . ?
O5 C11 C12 N2 30.5(13) . . . . ?
O5 C11 C12 C13 156.0(11) . . . . ?
O6 C11 C12 N2 -155.4(10) . . . . ?
O6 C11 C12 C13 -29.9(15) . . . . ?
N1 C4 C6 C5 176.1(8) . . . . ?
N1 C4 C6 C7 -7.4(13) . . . . ?
N3 C21 C22 C23 -0.2(18) . . . . ?
C2 N1 C4 O3 6.9(14) . . . . ?
C2 N1 C4 C6 -171.3(8) . . . . ?
C2 N1 C9 O4 -4.1(12) . . . . ?
C2 N1 C9 C8 177.1(7) . . . . ?
C4 N1 C2 C1 56.2(11) . . . . ?
C4 N1 C2 C3 -73.1(13) . . . . ?
C4 N1 C9 O4 -179.8(8) . . . . ?
C4 N1 C9 C8 1.5(12) . . . . ?
C4 C6 C7 C7 -176.8(6) . . . 3_465 ?
C4 C6 C7 C8 4.7(13) . . . . ?
C5 C6 C7 C7 -0.3(9) . . . 3_465 ?
C5 C6 C7 C8 -178.8(8) . . . . ?
C6 C7 C8 C9 1.3(12) . . . . ?
C6 C7 C8 C10 176.8(7) . . . . ?
C7 C7 C8 C9 -177.1(5) 3_465 . . . ?
C7 C7 C8 C10 -1.7(9) 3_465 . . . ?
C7 C8 C9 O4 176.8(8) . . . . ?
C7 C8 C9 N1 -4.4(11) . . . . ?
C7 C8 C10 C5 3.7(13) . . . 3_465 ?
C9 N1 C2 C1 -119.7(9) . . . . ?
C9 N1 C2 C3 110.9(11) . . . . ?
C9 N1 C4 O3 -177.4(8) . . . . ?
C9 N1 C4 C6 4.4(13) . . . . ?
C9 C8 C10 C5 179.1(8) . . . 3_465 ?
C10 C5 C6 C4 178.9(9) 3_465 . . . ?
C10 C5 C6 C7 2.4(13) 3_465 . . . ?
C10 C8 C9 O4 1.3(13) . . . . ?
C10 C8 C9 N1 -179.9(7) . . . . ?
C12 N2 C16 O8 -4.4(12) . . . . ?
C12 N2 C16 C15 177.2(7) . . . . ?
C12 N2 C19 O7 6.7(12) . . . . ?
C12 N2 C19 C18 -172.3(7) . . . . ?
C14 C15 C16 O8 0.5(13) . . . . ?
C14 C15 C16 N2 178.8(7) . . . . ?
C14 C15 C17 C17 0.0(10) . . . 3_465 ?
C14 C15 C17 C18 178.9(8) . . . . ?
C15 C17 C18 C19 2.8(12) . . . . ?
C15 C17 C18 C20 -176.0(8) . . . . ?
C16 N2 C12 C11 -120.8(9) . . . . ?
C16 N2 C12 C13 113.8(12) . . . . ?
C16 N2 C19 O7 -177.6(8) . . . . ?
C16 N2 C19 C18 3.4(12) . . . . ?
C16 C15 C17 C17 -176.6(5) . . . 3_465 ?
C16 C15 C17 C18 2.3(11) . . . . ?
C17 C15 C16 O8 177.2(8) . . . . ?
C17 C15 C16 N2 -4.5(11) . . . . ?
C17 C17 C18 C19 -178.3(5) 3_465 . . . ?
C17 C17 C18 C20 2.8(9) 3_465 . . . ?
C17 C18 C19 O7 175.4(8) . . . . ?
C17 C18 C19 N2 -5.5(11) . . . . ?
C17 C18 C20 C14 -1.9(13) . . . 3_465 ?
C19 N2 C12 C11 55.2(11) . . . . ?
C19 N2 C12 C13 -70.3(13) . . . . ?
C19 N2 C16 O8 180.0(8) . . . . ?
C19 N2 C16 C15 1.6(12) . . . . ?
C19 C18 C20 C14 179.3(8) . . . 3_465 ?
C20 C14 C15 C16 177.6(8) 3_465 . . . ?
C20 C14 C15 C17 1.0(13) 3_465 . . . ?
C20 C18 C19 O7 -5.7(13) . . . . ?
C20 C18 C19 N2 173.3(8) . . . . ?
C21 N3 C25 C24 1.5(19) . . . . ?
C21 C22 C23 C23 179.7(8) . . . 3_375 ?
C21 C22 C23 C24 1.6(17) . . . . ?
C22 C23 C24 C25 -1.5(16) . . . . ?
C23 C23 C24 C25 -179.5(7) 3_375 . . . ?
C23 C24 C25 N3 -0.1(17) . . . . ?
C25 N3 C21 C22 -1.4(19) . . . . ?
C27 N4 C26 O9 13(3) . . . . ?
C28 N4 C26 O9 173.2(19) . . . . ?
C30 N5 C29 O10 167(3) . . . . ?
C31 N5 C29 O10 -31(4) . . . . ?
Cd2 O11 C32 O12 -16.9(17) . . . . ?
Cd2 O11 C32 C33 159.3(11) . . . . ?
Cd2 O15 C42 O16 -18.7(17) . . . . ?
Cd2 O15 C42 C43 163.2(12) . . . . ?
Cd2 O19 C57 N9 -133.7(17) . . . . ?
Cd2 O20 C60 N10 -135.2(18) . . . . ?
Cd2 N8 C52 C53 -178.8(7) . . . . ?
Cd2 N8 C56 C55 178.9(7) . . . . ?
Cd2 C32 C33 N6 82(3) . . . . ?
Cd2 C32 C33 C34 -148(2) . . . . ?
Cd2 C42 C43 N7 80(4) . . . . ?
Cd2 C42 C43 C44 -148(4) . . . . ?
O11 C32 C33 N6 10.2(18) . . . . ?
O11 C32 C33 C34 140.7(14) . . . . ?
O12 C32 C33 N6 -173.2(13) . . . . ?
O12 C32 C33 C34 -42.7(18) . . . . ?
O14 C39 C40 C38 -175.3(10) . . . . ?
O14 C39 C40 C41 2.7(16) . . . . ?
O15 C42 C43 N7 5.8(18) . . . . ?
O15 C42 C43 C44 137.4(15) . . . . ?
O16 C42 C43 N7 -172.5(12) . . . . ?
O16 C42 C43 C44 -40.9(19) . . . . ?
O17 C45 C50 C49 -174.0(8) . . . . ?
O17 C45 C50 C51 4.8(15) . . . . ?
O18 C46 C48 C47 12.3(13) . . . . ?
O18 C46 C48 C49 -166.2(9) . . . . ?
N6 C39 C40 C38 2.9(13) . . . . ?
N6 C39 C40 C41 -179.1(8) . . . . ?
N7 C45 C50 C49 2.3(12) . . . . ?
N7 C45 C50 C51 -178.9(8) . . . . ?
N7 C46 C48 C47 -169.5(8) . . . . ?
N7 C46 C48 C49 12.0(12) . . . . ?
N8 C52 C53 C54 0.7(15) . . . . ?
C33 N6 C37 O13 -3.9(15) . . . . ?
C33 N6 C37 C36 178.7(9) . . . . ?
C33 N6 C39 O14 -6.8(15) . . . . ?
C33 N6 C39 C40 175.0(9) . . . . ?
C35 C36 C37 O13 13.6(14) . . . . ?
C35 C36 C37 N6 -168.9(8) . . . . ?
C35 C36 C38 C38 -0.6(10) . . . 3_575 ?
C35 C36 C38 C40 -179.7(8) . . . . ?
C36 C38 C40 C39 -6.8(13) . . . . ?
C36 C38 C40 C41 175.2(8) . . . . ?
C37 N6 C33 C32 79.7(13) . . . . ?
C37 N6 C33 C34 -52.5(14) . . . . ?
C37 N6 C39 O14 -172.2(10) . . . . ?
C37 N6 C39 C40 9.6(14) . . . . ?
C37 C36 C38 C38 178.2(5) . . . 3_575 ?
C37 C36 C38 C40 -0.8(13) . . . . ?
C38 C36 C37 O13 -165.2(9) . . . . ?
C38 C36 C37 N6 12.3(12) . . . . ?
C38 C38 C40 C39 174.1(6) 3_575 . . . ?
C38 C38 C40 C41 -3.9(10) 3_575 . . . ?
C38 C40 C41 C35 0.1(13) . . . 3_575 ?
C39 N6 C33 C32 -86.3(12) . . . . ?
C39 N6 C33 C34 141.4(10) . . . . ?
C39 N6 C37 O13 160.5(10) . . . . ?
C39 N6 C37 C36 -17.0(14) . . . . ?
C39 C40 C41 C35 -177.9(8) . . . 3_575 ?
C41 C35 C36 C37 177.7(8) 3_575 . . . ?
C41 C35 C36 C38 -3.4(14) 3_575 . . . ?
C43 N7 C45 O17 -7.7(13) . . . . ?
C43 N7 C45 C50 175.9(8) . . . . ?
C43 N7 C46 O18 -4.4(14) . . . . ?
C43 N7 C46 C48 177.4(7) . . . . ?
C45 N7 C43 C42 -83.0(11) . . . . ?
C45 N7 C43 C44 142.6(10) . . . . ?
C45 N7 C46 O18 160.9(9) . . . . ?
C45 N7 C46 C48 -17.3(12) . . . . ?
C45 C50 C51 C47 -179.9(9) . . . 3_575 ?
C46 N7 C43 C42 83.4(12) . . . . ?
C46 N7 C43 C44 -51.0(13) . . . . ?
C46 N7 C45 O17 -173.3(9) . . . . ?
C46 N7 C45 C50 10.4(13) . . . . ?
C46 C48 C49 C49 177.2(5) . . . 3_575 ?
C46 C48 C49 C50 -0.4(12) . . . . ?
C47 C48 C49 C49 -1.3(10) . . . 3_575 ?
C47 C48 C49 C50 -178.9(8) . . . . ?
C48 C49 C50 C45 -6.9(12) . . . . ?
C48 C49 C50 C51 174.3(8) . . . . ?
C49 C49 C50 C45 175.4(6) 3_575 . . . ?
C49 C49 C50 C51 -3.4(10) 3_575 . . . ?
C49 C50 C51 C47 -1.1(14) . . . 3_575 ?
C51 C47 C48 C46 178.0(8) 3_575 . . . ?
C51 C47 C48 C49 -3.5(14) 3_575 . . . ?
C52 N8 C56 C55 3.4(19) . . . . ?
C52 C53 C54 C54 -179.6(6) . . . 3_465 ?
C52 C53 C54 C55 1.8(14) . . . . ?
C53 C54 C55 C56 -1.7(15) . . . . ?
C54 C54 C55 C56 179.6(7) 3_465 . . . ?
C54 C55 C56 N8 -0.8(16) . . . . ?
C56 N8 C52 C53 -3.4(19) . . . . ?
C58 N9 C57 O19 49(4) . . . . ?
C59 N9 C57 O19 -177(2) . . . . ?
C61 N10 C60 O20 -172(2) . . . . ?
C62 N10 C60 O20 0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7
_database_code_depnum_ccdc_archive 'CCDC 1537532'
_audit_update_record             
;
2017-03-13 deposited with the CCDC.
2017-03-28 downloaded from the CCDC.
;
_audit_creation_date             2017-03-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C88 H48 Cd2 N12 O24'
_chemical_formula_sum            'C88 H48 Cd2 N12 O24'
_chemical_formula_weight         1882.18
_chemical_absolute_configuration syn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 -0.8050 1.2290 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0070 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0120 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   15.369(3)
_cell_length_b                   17.967(4)
_cell_length_c                   18.470(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.96(3)
_cell_angle_gamma                90
_cell_volume                     4851.6(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    121534
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.894
_cell_measurement_theta_min      1.159
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.512
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            121534
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.897
_diffrn_reflns_theta_min         1.159
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_source                   'MX1 beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.934
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                19973
_reflns_number_total             22959
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.798
_refine_diff_density_min         -1.126
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 
;
 Flack x determined using 8712 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
# SQUEEZE RESULTS (Version = 100215)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1 -0.063 -0.049  0.179       720       163 ' '
   2 -0.068  0.451  0.690       720       162 ' '
   3  0.390  0.101  0.027         6         0 ' '
   4  0.610  0.601  0.973         8         0 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details                          The crystals of 7 could not be obtained phase pure, so it is not possible to determine the exact solvent composition in the pores. However as each assymetric unit contains a void filled with 162 or 163 electrons, this can be equated to 4 DMF molecules (160 electrons) per asymmetric unit. 
;
_refine_ls_abs_structure_Flack   0.082(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1138
_refine_ls_number_reflns         22959
_refine_ls_number_restraints     148
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0799P)²+1.5722P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1402
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C10-C18
 1.48 with sigma of 0.02
 C30-C38
 1.48 with sigma of 0.01
 C20-C19 = C21-C19
 1.5 with sigma of 0.005
3. Rigid bond restraints
 N9, C66, C67, C68, C69, C70
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N5, N6, C42, C43, C44, C45, C46
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C47, C48, C49, C50, C51, C52, C53, C54, C55, C56, C57, C58
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N8, C61, C62, C63, C64, C65
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N4, C37
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C73) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C66) \\sim Ueq, Uanis(C67) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C44) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C46) \\sim Ueq, Uanis(C45) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.02
Uanis(C54) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C64) \\sim Ueq, Uanis(C65) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C87) \\sim Ueq, Uanis(C86) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C20) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Ternary CH refined with riding coordinates:
 C2(H2), C19(H19), C23(H23), C39(H39)
5.b Me refined with riding coordinates:
 C20(H20A,H20B,H20C)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C14(H14), C15(H15), C28(H28), C29(H29), C34(H34), C35(H35),
 C42(H42), C43(H43), C45(H45), C46(H46), C50(H50), C51(H51), C56(H56), C57(H57),
  C61(H61), C62(H62), C64(H64), C65(H65), C66(H66), C67(H67), C69(H69),
 C70(H70), C74(H74), C75(H75), C80(H80), C82(H82), C86(H86), C87(H87), C89(H89),
  C90(H90)
5.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C24(H24A,H24B,H24C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.58998(2) 0.38237(2) -0.21161(2) 0.05945(13) Uani 1 1 d . . . . .
Cd2 Cd -0.40768(2) 0.51946(2) -0.27732(2) 0.05674(12) Uani 1 1 d . . . . .
O1 O -0.3641(4) 0.4038(3) -0.2921(3) 0.0753(14) Uani 1 1 d . . . . .
O2 O -0.4983(4) 0.3634(4) -0.2840(3) 0.098(2) Uani 1 1 d . . . . .
O3 O -0.2968(4) 0.2871(4) -0.1637(4) 0.0964(17) Uani 1 1 d . . . . .
O4 O -0.2957(4) 0.2519(3) -0.4073(4) 0.0918(16) Uani 1 1 d . . . . .
O5 O 0.1832(5) 0.2093(5) -0.2737(6) 0.143(4) Uani 1 1 d . . . . .
O6 O 0.1779(4) 0.2441(5) -0.0350(5) 0.147(4) Uani 1 1 d . . . . .
O7 O 0.3878(3) 0.2508(3) -0.1927(4) 0.0871(16) Uani 1 1 d . . . . .
O8 O 0.2966(4) 0.3361(3) -0.1607(3) 0.0819(14) Uani 1 1 d . . . . .
O9 O 0.3533(4) 0.5004(3) -0.2052(3) 0.0941(19) Uani 1 1 d . . . . .
O10 O 0.4957(4) 0.5243(4) -0.2067(3) 0.0970(19) Uani 1 1 d . . . . .
O11 O 0.2789(6) 0.6386(8) -0.3641(7) 0.176(5) Uani 1 1 d . . . . .
O12 O 0.3122(4) 0.6314(3) -0.1100(4) 0.0980(18) Uani 1 1 d . . . . .
O13 O -0.1615(4) 0.7009(4) -0.1978(5) 0.110(2) Uani 1 1 d . . . . .
O14 O -0.2003(4) 0.6591(5) -0.4464(4) 0.116(2) Uani 1 1 d . . . . .
O15 O -0.2996(3) 0.5779(3) -0.3252(3) 0.0746(12) Uani 1 1 d . . . . .
O16 O -0.3917(3) 0.6520(3) -0.2884(3) 0.0723(13) Uani 1 1 d . . . . .
O17 O -0.1567(5) 0.3317(4) 0.0511(3) 0.119(3) Uani 1 1 d . . . . .
O18 O -0.3735(4) 0.3486(4) 0.1715(4) 0.118(3) Uani 1 1 d . . . . .
O19 O 0.1865(3) 0.3791(4) 0.4016(3) 0.0900(16) Uani 1 1 d . . . . .
O20 O -0.0208(5) 0.3278(6) 0.5235(4) 0.146(4) Uani 1 1 d . . . . .
O21 O 0.1587(4) 0.5542(4) 0.4612(3) 0.110(2) Uani 1 1 d . . . . .
O22 O 0.3713(4) 0.5556(4) 0.3404(3) 0.116(3) Uani 1 1 d . . . . .
O23 O 0.0227(5) 0.5725(5) -0.0143(4) 0.139(3) Uani 1 1 d . . . . .
O24 O -0.1820(3) 0.5062(3) 0.1065(3) 0.0900(17) Uani 1 1 d . . . . .
N1 N -0.2977(3) 0.2643(3) -0.2856(4) 0.0751(16) Uani 1 1 d . . . . .
N2 N 0.1783(5) 0.2200(5) -0.1563(8) 0.125(4) Uani 1 1 d . . . . .
N3 N 0.2981(4) 0.6403(4) -0.2380(5) 0.0851(18) Uani 1 1 d . . . . .
N4 N -0.1794(4) 0.6909(4) -0.3233(5) 0.0901(18) Uani 1 1 d . U . . .
N5 N -0.4682(4) 0.3671(4) -0.0991(3) 0.0772(16) Uani 1 1 d . U . . .
N6 N -0.2643(5) 0.3417(4) 0.1099(4) 0.090(2) Uani 1 1 d . U . . .
N7 N 0.0836(4) 0.3528(4) 0.4629(3) 0.088(2) Uani 1 1 d . . . . .
N8 N 0.2908(4) 0.3734(5) 0.6703(3) 0.0800(17) Uani 1 1 d . U . . .
N9 N 0.4744(3) 0.5315(4) 0.6096(3) 0.0710(16) Uani 1 1 d . U . . .
N10 N 0.2646(5) 0.5521(4) 0.3992(3) 0.088(2) Uani 1 1 d . . . . .
N11 N -0.0793(4) 0.5420(3) 0.0474(3) 0.086(2) Uani 1 1 d . . . . .
N12 N -0.2935(4) 0.5250(5) -0.1606(3) 0.0728(15) Uani 1 1 d . . . . .
C1 C -0.4205(6) 0.3552(5) -0.2919(4) 0.077(2) Uani 1 1 d . . . . .
C2 C -0.3945(4) 0.2751(4) -0.3117(6) 0.080(2) Uani 1 1 d . . . . .
H2 H -0.412996 0.272637 -0.368539 0.096 Uiso 1 1 calc R . . . .
C3 C -0.4486(6) 0.2137(5) -0.2869(8) 0.121(4) Uani 1 1 d . . . . .
H3A H -0.432534 0.165285 -0.303633 0.181 Uiso 1 1 calc GR . . . .
H3B H -0.514236 0.222614 -0.309938 0.181 Uiso 1 1 calc GR . . . .
H3C H -0.433428 0.214040 -0.231354 0.181 Uiso 1 1 calc GR . . . .
C4 C -0.2538(5) 0.2550(4) -0.3412(5) 0.0726(18) Uani 1 1 d . . . . .
C5 C -0.2545(4) 0.2724(4) -0.2052(5) 0.0721(17) Uani 1 1 d . . . . .
C6 C -0.1547(5) 0.2638(4) -0.1798(5) 0.0749(18) Uani 1 1 d . . . . .
C7 C -0.1074(5) 0.2690(5) -0.1018(5) 0.089(2) Uani 1 1 d . . . . .
H7 H -0.139871 0.278209 -0.066444 0.107 Uiso 1 1 calc R . . . .
C9 C -0.0115(6) 0.2607(5) -0.0760(6) 0.100(3) Uani 1 1 d . . . . .
H9 H 0.021615 0.265477 -0.023457 0.120 Uiso 1 1 calc R . . . .
C10 C 0.0340(5) 0.2450(5) -0.1298(6) 0.091(3) Uani 1 1 d D . . . .
C11 C -0.0097(4) 0.2410(4) -0.2067(5) 0.078(2) Uani 1 1 d . . . . .
C12 C -0.1079(4) 0.2509(3) -0.2342(4) 0.0658(16) Uani 1 1 d . . . . .
C13 C -0.1523(4) 0.2477(4) -0.3134(5) 0.0709(17) Uani 1 1 d . . . . .
C14 C -0.1041(6) 0.2358(5) -0.3634(6) 0.095(3) Uani 1 1 d . . . . .
H14 H -0.135574 0.233510 -0.416367 0.113 Uiso 1 1 calc R . . . .
C15 C -0.0081(5) 0.2270(5) -0.3373(7) 0.093(3) Uani 1 1 d . . . . .
H15 H 0.025284 0.219405 -0.372193 0.111 Uiso 1 1 calc R . . . .
C16 C 0.0351(5) 0.2294(4) -0.2617(7) 0.092(3) Uani 1 1 d . . . . .
C17 C 0.1360(6) 0.2207(5) -0.2359(9) 0.111(4) Uani 1 1 d . . . . .
C18 C 0.1372(6) 0.2379(6) -0.1014(8) 0.116(4) Uani 1 1 d D . . . .
C19 C 0.2807(6) 0.2105(5) -0.1285(9) 0.146(6) Uani 1 1 d D . . . .
H19 H 0.300412 0.220341 -0.072503 0.176 Uiso 1 1 calc R . . . .
C20 C 0.3102(7) 0.1321(5) -0.1383(12) 0.210(8) Uani 1 1 d D U . . .
H20A H 0.377111 0.128882 -0.119474 0.316 Uiso 1 1 calc R . . . .
H20B H 0.283943 0.097703 -0.109485 0.316 Uiso 1 1 calc R . . . .
H20C H 0.288818 0.118630 -0.192365 0.316 Uiso 1 1 calc R . . . .
C21 C 0.3244(5) 0.2701(4) -0.1635(5) 0.083(2) Uani 1 1 d D . . . .
C22 C 0.4163(5) 0.5445(6) -0.2108(4) 0.078(2) Uani 1 1 d . . . . .
C23 C 0.3985(5) 0.6255(5) -0.2245(6) 0.094(3) Uani 1 1 d . . . . .
H23 H 0.413832 0.639520 -0.271504 0.113 Uiso 1 1 calc R . . . .
C24 C 0.4601(6) 0.6693(7) -0.1582(10) 0.168(7) Uani 1 1 d . . . . .
H24A H 0.455549 0.722437 -0.170795 0.252 Uiso 1 1 calc GR . . . .
H24B H 0.523507 0.652820 -0.148100 0.252 Uiso 1 1 calc GR . . . .
H24C H 0.441000 0.660971 -0.112887 0.252 Uiso 1 1 calc GR . . . .
C25 C 0.2444(8) 0.6431(7) -0.3128(7) 0.118(4) Uani 1 1 d . . . . .
C26 C 0.2637(5) 0.6387(4) -0.1773(5) 0.0754(19) Uani 1 1 d . . . . .
C27 C 0.1624(4) 0.6504(4) -0.1948(4) 0.0682(15) Uani 1 1 d . . . . .
C28 C 0.1206(5) 0.6562(4) -0.1365(4) 0.0743(18) Uani 1 1 d . . . . .
H28 H 0.156878 0.652030 -0.084748 0.089 Uiso 1 1 calc R . . . .
C29 C 0.0281(5) 0.6676(5) -0.1544(5) 0.0798(19) Uani 1 1 d . . . . .
H29 H 0.001829 0.673842 -0.114436 0.096 Uiso 1 1 calc R . . . .
C30 C -0.0287(5) 0.6704(4) -0.2301(4) 0.0739(18) Uani 1 1 d D . . . .
C31 C 0.0098(5) 0.6609(4) -0.2875(4) 0.0717(17) Uani 1 1 d . . . . .
C32 C 0.1047(5) 0.6529(4) -0.2715(4) 0.0717(17) Uani 1 1 d . . . . .
C33 C 0.1433(5) 0.6460(5) -0.3310(5) 0.081(2) Uani 1 1 d . . . . .
C34 C 0.0840(7) 0.6452(7) -0.4057(6) 0.105(3) Uani 1 1 d . . . . .
H34 H 0.108315 0.640635 -0.446969 0.126 Uiso 1 1 calc R . . . .
C35 C -0.0076(6) 0.6508(6) -0.4198(5) 0.094(2) Uani 1 1 d . . . . .
H35 H -0.045772 0.648910 -0.471219 0.112 Uiso 1 1 calc R . . . .
C36 C -0.0470(5) 0.6588(5) -0.3653(5) 0.083(2) Uani 1 1 d . . . . .
C37 C -0.1478(5) 0.6689(6) -0.3845(5) 0.092(2) Uani 1 1 d . U . . .
C38 C -0.1292(5) 0.6892(5) -0.2478(7) 0.095(3) Uani 1 1 d D . . . .
C39 C -0.2779(5) 0.7092(5) -0.3364(7) 0.098(3) Uani 1 1 d . . . . .
H39 H -0.278471 0.749521 -0.299266 0.118 Uiso 1 1 calc R . . . .
C40 C -0.3332(6) 0.7389(7) -0.4140(8) 0.135(5) Uani 1 1 d . . . . .
H40A H -0.360764 0.697214 -0.447485 0.203 Uiso 1 1 calc GR . . . .
H40B H -0.292957 0.766848 -0.436270 0.203 Uiso 1 1 calc GR . . . .
H40C H -0.381586 0.771777 -0.408389 0.203 Uiso 1 1 calc GR . . . .
C41 C -0.3259(5) 0.6415(4) -0.3130(4) 0.0739(19) Uani 1 1 d . . . . .
C42 C -0.4373(4) 0.3012(4) -0.0740(4) 0.0681(16) Uani 1 1 d . U . . .
H42 H -0.463109 0.259237 -0.104309 0.082 Uiso 1 1 calc R . . . .
C43 C -0.3690(4) 0.2891(4) -0.0056(4) 0.0721(17) Uani 1 1 d . U . . .
H43 H -0.346810 0.240379 0.009687 0.087 Uiso 1 1 calc R . . . .
C44 C -0.3350(6) 0.3494(4) 0.0387(4) 0.089(2) Uani 1 1 d . U . . .
C45 C -0.3708(7) 0.4190(5) 0.0175(5) 0.115(3) Uani 1 1 d . U . . .
H45 H -0.352671 0.461003 0.049934 0.138 Uiso 1 1 calc R . . . .
C46 C -0.4368(7) 0.4246(5) -0.0561(5) 0.114(3) Uani 1 1 d . U . . .
H46 H -0.458751 0.472578 -0.074655 0.137 Uiso 1 1 calc R . . . .
C47 C -0.1728(6) 0.3389(4) 0.1102(4) 0.093(2) Uani 1 1 d . U . . .
C48 C -0.2917(6) 0.3435(5) 0.1762(5) 0.101(3) Uani 1 1 d . U . . .
C49 C -0.2162(5) 0.3382(5) 0.2505(5) 0.0955(18) Uani 1 1 d . U . . .
C50 C -0.2371(7) 0.3294(8) 0.3146(6) 0.134(4) Uani 1 1 d . U . . .
H50 H -0.299503 0.321795 0.310708 0.161 Uiso 1 1 calc R . . . .
C51 C -0.1720(6) 0.3308(7) 0.3890(6) 0.126(4) Uani 1 1 d . U . . .
H51 H -0.188785 0.326482 0.434183 0.151 Uiso 1 1 calc R . . . .
C52 C -0.0794(6) 0.3391(5) 0.3892(4) 0.100(2) Uani 1 1 d . U . . .
C53 C -0.0569(5) 0.3468(4) 0.3228(4) 0.0801(13) Uani 1 1 d . U . . .
C54 C -0.1262(5) 0.3437(4) 0.2510(4) 0.0824(14) Uani 1 1 d . U . . .
C55 C -0.1022(5) 0.3443(4) 0.1852(4) 0.0858(14) Uani 1 1 d . U . . .
C56 C -0.0121(6) 0.3526(4) 0.1872(4) 0.0920(16) Uani 1 1 d . U . . .
H56 H 0.003369 0.353469 0.141223 0.110 Uiso 1 1 calc R . . . .
C57 C 0.0573(5) 0.3600(4) 0.2583(4) 0.0846(15) Uani 1 1 d . U . . .
H57 H 0.118979 0.368303 0.260178 0.102 Uiso 1 1 calc R . . . .
C58 C 0.0345(5) 0.3550(4) 0.3233(4) 0.0809(14) Uani 1 1 d . U . . .
C59 C 0.1077(5) 0.3636(4) 0.3973(4) 0.081(2) Uani 1 1 d . . . . .
C60 C -0.0080(6) 0.3392(7) 0.4632(5) 0.112(4) Uani 1 1 d . . . . .
C61 C 0.2776(5) 0.3103(5) 0.6328(4) 0.089(3) Uani 1 1 d . U . . .
H61 H 0.317341 0.269788 0.653047 0.107 Uiso 1 1 calc R . . . .
C62 C 0.2082(5) 0.3004(5) 0.5650(4) 0.093(3) Uani 1 1 d . U . . .
H62 H 0.199534 0.253880 0.539268 0.112 Uiso 1 1 calc R . . . .
C63 C 0.1545(5) 0.3577(5) 0.5372(4) 0.086(2) Uani 1 1 d . U . . .
C64 C 0.1626(8) 0.4223(6) 0.5759(6) 0.147(6) Uani 1 1 d . U . . .
H64 H 0.119999 0.461841 0.559401 0.176 Uiso 1 1 calc R . . . .
C65 C 0.2384(9) 0.4277(6) 0.6424(6) 0.160(7) Uani 1 1 d . U . . .
H65 H 0.250797 0.474391 0.667627 0.192 Uiso 1 1 calc R . . . .
C66 C 0.4181(7) 0.4726(5) 0.5789(5) 0.111(3) Uani 1 1 d . U . . .
H66 H 0.426038 0.426762 0.605780 0.133 Uiso 1 1 calc R . . . .
C67 C 0.3504(7) 0.4787(5) 0.5102(5) 0.120(4) Uani 1 1 d . U . . .
H67 H 0.313013 0.436911 0.489774 0.144 Uiso 1 1 calc R . . . .
C68 C 0.3363(6) 0.5451(4) 0.4706(4) 0.081(2) Uani 1 1 d . U . . .
C69 C 0.3820(5) 0.6048(4) 0.5066(4) 0.077(2) Uani 1 1 d . U . . .
H69 H 0.367410 0.653146 0.485555 0.092 Uiso 1 1 calc R . . . .
C70 C 0.4512(5) 0.5948(4) 0.5752(4) 0.079(2) Uani 1 1 d . U . . .
H70 H 0.484024 0.637686 0.598636 0.095 Uiso 1 1 calc R . . . .
C71 C 0.1736(5) 0.5522(4) 0.4031(4) 0.085(2) Uani 1 1 d . . . . .
C72 C 0.2926(6) 0.5548(5) 0.3354(4) 0.093(3) Uani 1 1 d . . . . .
C73 C 0.2209(5) 0.5595(5) 0.2602(4) 0.090(2) Uani 1 1 d . U . . .
C74 C 0.2409(6) 0.5709(6) 0.1954(5) 0.114(4) Uani 1 1 d . . . . .
H74 H 0.302567 0.579338 0.197407 0.136 Uiso 1 1 calc R . . . .
C75 C 0.1711(6) 0.5707(7) 0.1236(5) 0.128(5) Uani 1 1 d . . . . .
H75 H 0.186847 0.578257 0.078313 0.153 Uiso 1 1 calc R . . . .
C76 C 0.0815(6) 0.5596(5) 0.1196(4) 0.097(3) Uani 1 1 d . . . . .
C77 C 0.0571(5) 0.5511(4) 0.1883(4) 0.081(2) Uani 1 1 d . . . . .
C78 C 0.1266(5) 0.5529(4) 0.2603(4) 0.077(2) Uani 1 1 d . . . . .
C79 C 0.1023(5) 0.5470(4) 0.3263(4) 0.079(2) Uani 1 1 d . . . . .
C80 C 0.0112(5) 0.5391(4) 0.3241(4) 0.079(2) Uani 1 1 d . . . . .
H80 H -0.005147 0.538577 0.369731 0.095 Uiso 1 1 calc R . . . .
C82 C -0.0558(5) 0.5321(4) 0.2529(3) 0.081(2) Uani 1 1 d . . . . .
H82 H -0.117617 0.523403 0.250656 0.097 Uiso 1 1 calc R . . . .
C83 C -0.0334(5) 0.5375(3) 0.1856(4) 0.077(2) Uani 1 1 d . . . . .
C84 C -0.1049(5) 0.5274(4) 0.1114(4) 0.081(2) Uani 1 1 d . . . . .
C85 C 0.0110(6) 0.5593(6) 0.0443(5) 0.103(3) Uani 1 1 d . . . . .
C86 C -0.2408(8) 0.4651(6) -0.1285(6) 0.129(4) Uani 1 1 d . U . . .
H86 H -0.254006 0.418614 -0.153944 0.155 Uiso 1 1 calc R . . . .
C87 C -0.1698(8) 0.4682(6) -0.0614(6) 0.143(5) Uani 1 1 d . U . . .
H87 H -0.135550 0.425064 -0.040514 0.171 Uiso 1 1 calc R . . . .
C88 C -0.1504(5) 0.5359(4) -0.0259(4) 0.082(2) Uani 1 1 d . . . . .
C89 C -0.1977(6) 0.5960(4) -0.0588(4) 0.086(2) Uani 1 1 d . . . . .
H89 H -0.182650 0.643984 -0.036953 0.103 Uiso 1 1 calc R . . . .
C90 C -0.2692(5) 0.5865(4) -0.1258(4) 0.080(2) Uani 1 1 d . . . . .
H90 H -0.302920 0.629609 -0.147643 0.096 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O2 2.248(6) . ?
Cd1 O7 2.428(6) 1_455 ?
Cd1 O8 2.371(6) 1_455 ?
Cd1 O9 2.309(6) 1_455 ?
Cd1 N5 2.345(4) . ?
Cd1 N8 2.382(5) 1_454 ?
Cd1 C21 2.704(6) 1_455 ?
Cd2 O1 2.226(5) . ?
Cd2 O10 2.260(6) 1_455 ?
Cd2 O15 2.355(5) . ?
Cd2 O16 2.409(6) . ?
Cd2 N9 2.315(4) 1_454 ?
Cd2 N12 2.325(4) . ?
Cd2 C41 2.707(8) . ?
O1 C1 1.232(10) . ?
O2 C1 1.257(10) . ?
O3 C5 1.178(9) . ?
O4 C4 1.193(9) . ?
O5 C17 1.169(14) . ?
O6 C18 1.197(15) . ?
O7 C21 1.299(11) . ?
O8 C21 1.266(10) . ?
O9 C22 1.280(11) . ?
O10 C22 1.253(9) . ?
O11 C25 1.221(14) . ?
O12 C26 1.244(9) . ?
O13 C38 1.194(12) . ?
O14 C37 1.192(10) . ?
O15 C41 1.255(9) . ?
O16 C41 1.245(10) . ?
O17 C47 1.199(12) . ?
O18 C48 1.236(13) . ?
O19 C59 1.220(10) . ?
O20 C60 1.207(12) . ?
O21 C71 1.165(11) . ?
O22 C72 1.184(11) . ?
O23 C85 1.176(12) . ?
O24 C84 1.222(10) . ?
N1 C2 1.429(8) . ?
N1 C4 1.402(10) . ?
N1 C5 1.435(10) . ?
N2 C17 1.414(17) . ?
N2 C18 1.386(17) . ?
N2 C19 1.507(11) . ?
N3 C23 1.508(9) . ?
N3 C25 1.375(14) . ?
N3 C26 1.379(11) . ?
N4 C37 1.418(13) . ?
N4 C38 1.371(13) . ?
N4 C39 1.493(10) . ?
N5 C42 1.306(9) . ?
N5 C46 1.301(10) . ?
N6 C44 1.433(7) . ?
N6 C47 1.405(13) . ?
N6 C48 1.413(14) . ?
N7 C59 1.387(12) . ?
N7 C60 1.430(13) . ?
N7 C63 1.469(7) . ?
N8 C61 1.311(12) . ?
N8 C65 1.268(12) . ?
N9 C66 1.374(9) . ?
N9 C70 1.298(9) . ?
N10 C68 1.440(7) . ?
N10 C71 1.422(12) . ?
N10 C72 1.375(13) . ?
N11 C84 1.380(11) . ?
N11 C85 1.440(12) . ?
N11 C88 1.458(6) . ?
N12 C86 1.367(11) . ?
N12 C90 1.274(10) . ?
C1 C2 1.565(11) . ?
C2 H2 1.0000 . ?
C2 C3 1.533(11) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C13 1.490(9) . ?
C5 C6 1.467(9) . ?
C6 C7 1.403(12) . ?
C6 C12 1.423(11) . ?
C7 H7 0.9500 . ?
C7 C9 1.410(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.410(14) . ?
C10 C11 1.373(13) . ?
C10 C18 1.515(10) . ?
C11 C12 1.447(8) . ?
C11 C16 1.408(14) . ?
C12 C13 1.412(11) . ?
C13 C14 1.366(12) . ?
C14 H14 0.9500 . ?
C14 C15 1.412(12) . ?
C15 H15 0.9500 . ?
C15 C16 1.348(14) . ?
C16 C17 1.484(11) . ?
C19 H19 1.0000 . ?
C19 C20 1.508(7) . ?
C19 C21 1.512(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 C23 1.488(13) . ?
C23 H23 1.0000 . ?
C23 C24 1.517(15) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C33 1.487(13) . ?
C26 C27 1.505(10) . ?
C27 C28 1.418(11) . ?
C27 C32 1.420(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.372(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.403(11) . ?
C30 C31 1.374(12) . ?
C30 C38 1.516(9) . ?
C31 C32 1.403(9) . ?
C31 C36 1.435(10) . ?
C32 C33 1.406(11) . ?
C33 C34 1.399(12) . ?
C34 H34 0.9500 . ?
C34 C35 1.355(13) . ?
C35 H35 0.9500 . ?
C35 C36 1.332(13) . ?
C36 C37 1.490(11) . ?
C39 H39 1.0000 . ?
C39 C40 1.521(15) . ?
C39 C41 1.552(11) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C42 H42 0.9500 . ?
C42 C43 1.388(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.361(10) . ?
C44 C45 1.374(11) . ?
C45 H45 0.9500 . ?
C45 C46 1.427(9) . ?
C46 H46 0.9500 . ?
C47 C55 1.476(7) . ?
C48 C49 1.501(8) . ?
C49 C50 1.327(16) . ?
C49 C54 1.385(13) . ?
C50 H50 0.9500 . ?
C50 C51 1.428(10) . ?
C51 H51 0.9500 . ?
C51 C52 1.429(14) . ?
C52 C53 1.381(13) . ?
C52 C60 1.466(8) . ?
C53 C54 1.423(7) . ?
C53 C58 1.410(12) . ?
C54 C55 1.374(13) . ?
C55 C56 1.382(13) . ?
C56 H56 0.9500 . ?
C56 C57 1.419(8) . ?
C57 H57 0.9500 . ?
C57 C58 1.353(13) . ?
C58 C59 1.487(7) . ?
C61 H61 0.9500 . ?
C61 C62 1.384(9) . ?
C62 H62 0.9500 . ?
C62 C63 1.321(11) . ?
C63 C64 1.349(13) . ?
C64 H64 0.9500 . ?
C64 C65 1.411(10) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C66 C67 1.376(10) . ?
C67 H67 0.9500 . ?
C67 C68 1.381(10) . ?
C68 C69 1.340(9) . ?
C69 H69 0.9500 . ?
C69 C70 1.392(8) . ?
C70 H70 0.9500 . ?
C71 C79 1.504(7) . ?
C72 C73 1.486(8) . ?
C73 C74 1.338(13) . ?
C73 C78 1.455(12) . ?
C74 H74 0.9500 . ?
C74 C75 1.425(9) . ?
C75 H75 0.9500 . ?
C75 C76 1.372(14) . ?
C76 C77 1.437(13) . ?
C76 C85 1.476(8) . ?
C77 C78 1.426(7) . ?
C77 C83 1.398(12) . ?
C78 C79 1.385(12) . ?
C79 C80 1.396(12) . ?
C80 H80 0.9500 . ?
C80 C82 1.404(7) . ?
C82 H82 0.9500 . ?
C82 C83 1.392(12) . ?
C83 C84 1.480(6) . ?
C86 H86 0.9500 . ?
C86 C87 1.377(9) . ?
C87 H87 0.9500 . ?
C87 C88 1.369(11) . ?
C88 C89 1.339(9) . ?
C89 H89 0.9500 . ?
C89 C90 1.389(8) . ?
C90 H90 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd1 O7 94.5(3) . 1_455 ?
O2 Cd1 O8 148.7(3) . 1_455 ?
O2 Cd1 O9 119.1(3) . 1_455 ?
O2 Cd1 N5 92.0(2) . . ?
O2 Cd1 N8 83.7(2) . 1_454 ?
O2 Cd1 C21 122.7(3) . 1_455 ?
O7 Cd1 C21 28.7(3) 1_455 1_455 ?
O8 Cd1 O7 56.6(2) 1_455 1_455 ?
O8 Cd1 N8 83.5(2) 1_455 1_454 ?
O8 Cd1 C21 27.9(2) 1_455 1_455 ?
O9 Cd1 O7 144.5(2) 1_455 1_455 ?
O9 Cd1 O8 88.1(2) 1_455 1_455 ?
O9 Cd1 N5 105.8(2) 1_455 . ?
O9 Cd1 N8 85.0(2) 1_455 1_454 ?
O9 Cd1 C21 116.0(3) 1_455 1_455 ?
N5 Cd1 O7 82.44(19) . 1_455 ?
N5 Cd1 O8 95.2(2) . 1_455 ?
N5 Cd1 N8 169.1(3) . 1_454 ?
N5 Cd1 C21 87.6(2) . 1_455 ?
N8 Cd1 O7 87.9(2) 1_454 1_455 ?
N8 Cd1 C21 86.3(3) 1_454 1_455 ?
O1 Cd2 O10 112.5(3) . 1_455 ?
O1 Cd2 O15 95.5(2) . . ?
O1 Cd2 O16 150.5(2) . . ?
O1 Cd2 N9 99.1(2) . 1_454 ?
O1 Cd2 N12 89.1(2) . . ?
O1 Cd2 C41 123.1(2) . . ?
O10 Cd2 O15 149.8(2) 1_455 . ?
O10 Cd2 O16 96.5(3) 1_455 . ?
O10 Cd2 N9 92.64(19) 1_455 1_454 ?
O10 Cd2 N12 84.6(2) 1_455 . ?
O10 Cd2 C41 123.1(3) 1_455 . ?
O15 Cd2 O16 54.96(19) . . ?
O15 Cd2 C41 27.6(2) . . ?
O16 Cd2 C41 27.4(2) . . ?
N9 Cd2 O15 93.78(19) 1_454 . ?
N9 Cd2 O16 84.44(19) 1_454 . ?
N9 Cd2 N12 171.8(3) 1_454 . ?
N9 Cd2 C41 89.9(2) 1_454 . ?
N12 Cd2 O15 84.9(2) . . ?
N12 Cd2 O16 88.2(2) . . ?
N12 Cd2 C41 85.2(2) . . ?
C1 O1 Cd2 115.1(5) . . ?
C1 O2 Cd1 151.6(5) . . ?
C21 O7 Cd1 87.5(4) . 1_655 ?
C21 O8 Cd1 90.8(5) . 1_655 ?
C22 O9 Cd1 104.9(5) . 1_655 ?
C22 O10 Cd2 141.0(5) . 1_655 ?
C41 O15 Cd2 92.0(5) . . ?
C41 O16 Cd2 89.8(5) . . ?
C2 N1 C5 115.9(6) . . ?
C4 N1 C2 117.1(7) . . ?
C4 N1 C5 126.6(5) . . ?
C17 N2 C19 116.9(11) . . ?
C18 N2 C17 126.3(8) . . ?
C18 N2 C19 116.1(11) . . ?
C25 N3 C23 116.1(8) . . ?
C25 N3 C26 123.8(7) . . ?
C26 N3 C23 119.4(7) . . ?
C37 N4 C39 120.8(8) . . ?
C38 N4 C37 125.6(7) . . ?
C38 N4 C39 113.2(9) . . ?
C42 N5 Cd1 121.5(4) . . ?
C46 N5 Cd1 119.5(5) . . ?
C46 N5 C42 118.5(5) . . ?
C47 N6 C44 118.8(8) . . ?
C47 N6 C48 124.3(6) . . ?
C48 N6 C44 116.7(8) . . ?
C59 N7 C60 123.8(6) . . ?
C59 N7 C63 119.2(7) . . ?
C60 N7 C63 117.0(7) . . ?
C61 N8 Cd1 119.5(5) . 1_656 ?
C65 N8 Cd1 122.2(6) . 1_656 ?
C65 N8 C61 118.3(6) . . ?
C66 N9 Cd2 121.2(5) . 1_656 ?
C70 N9 Cd2 123.0(5) . 1_656 ?
C70 N9 C66 115.4(6) . . ?
C71 N10 C68 116.1(7) . . ?
C72 N10 C68 115.8(7) . . ?
C72 N10 C71 128.0(5) . . ?
C84 N11 C85 127.4(5) . . ?
C84 N11 C88 116.8(6) . . ?
C85 N11 C88 115.8(7) . . ?
C86 N12 Cd2 123.0(6) . . ?
C90 N12 Cd2 121.6(5) . . ?
C90 N12 C86 114.9(6) . . ?
O1 C1 O2 127.7(8) . . ?
O1 C1 C2 114.9(7) . . ?
O2 C1 C2 117.1(8) . . ?
N1 C2 C1 111.1(6) . . ?
N1 C2 H2 106.1 . . ?
N1 C2 C3 113.9(7) . . ?
C1 C2 H2 106.1 . . ?
C3 C2 C1 113.0(7) . . ?
C3 C2 H2 106.1 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O4 C4 N1 121.7(7) . . ?
O4 C4 C13 121.7(7) . . ?
N1 C4 C13 116.6(7) . . ?
O3 C5 N1 121.6(6) . . ?
O3 C5 C6 123.2(8) . . ?
N1 C5 C6 115.2(7) . . ?
C7 C6 C5 118.8(8) . . ?
C7 C6 C12 121.4(6) . . ?
C12 C6 C5 119.8(7) . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C9 119.8(9) . . ?
C9 C7 H7 120.1 . . ?
C7 C9 H9 120.7 . . ?
C10 C9 C7 118.5(9) . . ?
C10 C9 H9 120.7 . . ?
C9 C10 C18 117.9(10) . . ?
C11 C10 C9 123.3(7) . . ?
C11 C10 C18 118.7(10) . . ?
C10 C11 C12 118.8(8) . . ?
C10 C11 C16 124.2(7) . . ?
C16 C11 C12 117.0(8) . . ?
C6 C12 C11 118.2(7) . . ?
C13 C12 C6 123.4(6) . . ?
C13 C12 C11 118.5(7) . . ?
C12 C13 C4 118.2(7) . . ?
C14 C13 C4 120.6(8) . . ?
C14 C13 C12 121.1(7) . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 120.9(9) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.6(9) . . ?
C16 C15 H15 120.7 . . ?
C11 C16 C17 118.6(10) . . ?
C15 C16 C11 123.9(7) . . ?
C15 C16 C17 117.5(10) . . ?
O5 C17 N2 116.6(10) . . ?
O5 C17 C16 127.3(13) . . ?
N2 C17 C16 115.8(11) . . ?
O6 C18 N2 124.0(9) . . ?
O6 C18 C10 120.4(12) . . ?
N2 C18 C10 115.5(11) . . ?
N2 C19 H19 106.5 . . ?
N2 C19 C20 112.8(9) . . ?
N2 C19 C21 109.2(7) . . ?
C20 C19 H19 106.5 . . ?
C20 C19 C21 114.9(9) . . ?
C21 C19 H19 106.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O7 C21 Cd1 63.8(4) . 1_655 ?
O7 C21 C19 118.5(8) . . ?
O8 C21 Cd1 61.3(4) . 1_655 ?
O8 C21 O7 124.9(6) . . ?
O8 C21 C19 116.5(8) . . ?
C19 C21 Cd1 174.2(8) . 1_655 ?
O9 C22 C23 121.0(6) . . ?
O10 C22 O9 124.2(9) . . ?
O10 C22 C23 114.7(8) . . ?
N3 C23 H23 108.3 . . ?
N3 C23 C24 113.2(7) . . ?
C22 C23 N3 109.0(7) . . ?
C22 C23 H23 108.3 . . ?
C22 C23 C24 109.5(9) . . ?
C24 C23 H23 108.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O11 C25 N3 120.5(11) . . ?
O11 C25 C33 120.0(12) . . ?
N3 C25 C33 119.3(9) . . ?
O12 C26 N3 123.6(7) . . ?
O12 C26 C27 119.4(8) . . ?
N3 C26 C27 116.9(6) . . ?
C28 C27 C26 121.9(6) . . ?
C28 C27 C32 117.7(6) . . ?
C32 C27 C26 120.3(7) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.5(7) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.2 . . ?
C28 C29 C30 121.6(8) . . ?
C30 C29 H29 119.2 . . ?
C29 C30 C38 120.1(8) . . ?
C31 C30 C29 118.8(7) . . ?
C31 C30 C38 121.0(8) . . ?
C30 C31 C32 121.2(7) . . ?
C30 C31 C36 120.2(7) . . ?
C32 C31 C36 118.7(8) . . ?
C31 C32 C27 120.1(7) . . ?
C31 C32 C33 120.4(7) . . ?
C33 C32 C27 119.5(6) . . ?
C32 C33 C25 119.3(8) . . ?
C34 C33 C25 122.6(9) . . ?
C34 C33 C32 118.0(7) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.7(9) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 118.3 . . ?
C36 C35 C34 123.4(9) . . ?
C36 C35 H35 118.3 . . ?
C31 C36 C37 120.1(9) . . ?
C35 C36 C31 118.8(7) . . ?
C35 C36 C37 121.0(8) . . ?
O14 C37 N4 120.6(9) . . ?
O14 C37 C36 123.9(11) . . ?
N4 C37 C36 115.6(7) . . ?
O13 C38 N4 123.0(8) . . ?
O13 C38 C30 120.9(10) . . ?
N4 C38 C30 116.1(9) . . ?
N4 C39 H39 105.8 . . ?
N4 C39 C40 118.3(9) . . ?
N4 C39 C41 109.1(7) . . ?
C40 C39 H39 105.8 . . ?
C40 C39 C41 111.2(7) . . ?
C41 C39 H39 105.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O15 C41 Cd2 60.4(4) . . ?
O15 C41 C39 117.2(7) . . ?
O16 C41 Cd2 62.9(4) . . ?
O16 C41 O15 123.2(7) . . ?
O16 C41 C39 119.5(7) . . ?
C39 C41 Cd2 177.3(7) . . ?
N5 C42 H42 118.1 . . ?
N5 C42 C43 123.7(6) . . ?
C43 C42 H42 118.1 . . ?
C42 C43 H43 121.2 . . ?
C44 C43 C42 117.6(7) . . ?
C44 C43 H43 121.2 . . ?
C43 C44 N6 121.1(7) . . ?
C43 C44 C45 120.5(5) . . ?
C45 C44 N6 118.3(7) . . ?
C44 C45 H45 122.0 . . ?
C44 C45 C46 116.1(8) . . ?
C46 C45 H45 122.0 . . ?
N5 C46 C45 123.1(7) . . ?
N5 C46 H46 118.4 . . ?
C45 C46 H46 118.4 . . ?
O17 C47 N6 119.2(6) . . ?
O17 C47 C55 124.3(9) . . ?
N6 C47 C55 116.5(8) . . ?
O18 C48 N6 120.6(6) . . ?
O18 C48 C49 123.5(10) . . ?
N6 C48 C49 115.9(9) . . ?
C50 C49 C48 119.4(9) . . ?
C50 C49 C54 121.2(6) . . ?
C54 C49 C48 119.3(9) . . ?
C49 C50 H50 117.8 . . ?
C49 C50 C51 124.5(10) . . ?
C51 C50 H50 117.8 . . ?
C50 C51 H51 123.0 . . ?
C50 C51 C52 113.9(10) . . ?
C52 C51 H51 123.0 . . ?
C51 C52 C60 117.5(9) . . ?
C53 C52 C51 122.0(6) . . ?
C53 C52 C60 120.5(8) . . ?
C52 C53 C54 120.3(8) . . ?
C52 C53 C58 121.8(5) . . ?
C58 C53 C54 117.9(9) . . ?
C49 C54 C53 117.9(9) . . ?
C55 C54 C49 122.4(6) . . ?
C55 C54 C53 119.7(9) . . ?
C54 C55 C47 120.6(8) . . ?
C54 C55 C56 121.1(5) . . ?
C56 C55 C47 118.2(8) . . ?
C55 C56 H56 120.1 . . ?
C55 C56 C57 119.7(8) . . ?
C57 C56 H56 120.1 . . ?
C56 C57 H57 120.4 . . ?
C58 C57 C56 119.2(8) . . ?
C58 C57 H57 120.4 . . ?
C53 C58 C59 119.2(8) . . ?
C57 C58 C53 122.1(5) . . ?
C57 C58 C59 118.6(8) . . ?
O19 C59 N7 120.2(5) . . ?
O19 C59 C58 122.6(8) . . ?
N7 C59 C58 117.2(7) . . ?
O20 C60 N7 118.3(6) . . ?
O20 C60 C52 124.9(10) . . ?
N7 C60 C52 116.8(9) . . ?
N8 C61 H61 118.6 . . ?
N8 C61 C62 122.7(7) . . ?
C62 C61 H61 118.6 . . ?
C61 C62 H62 121.1 . . ?
C63 C62 C61 117.8(8) . . ?
C63 C62 H62 121.1 . . ?
C62 C63 N7 120.7(7) . . ?
C62 C63 C64 121.4(6) . . ?
C64 C63 N7 117.9(6) . . ?
C63 C64 H64 122.1 . . ?
C63 C64 C65 115.9(8) . . ?
C65 C64 H64 122.1 . . ?
N8 C65 C64 123.5(9) . . ?
N8 C65 H65 118.3 . . ?
C64 C65 H65 118.3 . . ?
N9 C66 H66 119.3 . . ?
N9 C66 C67 121.4(8) . . ?
C67 C66 H66 119.3 . . ?
C66 C67 H67 119.8 . . ?
C66 C67 C68 120.5(8) . . ?
C68 C67 H67 119.8 . . ?
C67 C68 N10 120.7(6) . . ?
C69 C68 N10 121.4(6) . . ?
C69 C68 C67 117.1(6) . . ?
C68 C69 H69 120.5 . . ?
C68 C69 C70 119.0(6) . . ?
C70 C69 H69 120.5 . . ?
N9 C70 C69 125.2(7) . . ?
N9 C70 H70 117.4 . . ?
C69 C70 H70 117.4 . . ?
O21 C71 N10 121.5(6) . . ?
O21 C71 C79 125.2(8) . . ?
N10 C71 C79 113.2(8) . . ?
O22 C72 N10 121.0(6) . . ?
O22 C72 C73 121.2(9) . . ?
N10 C72 C73 117.8(8) . . ?
C74 C73 C72 122.4(8) . . ?
C74 C73 C78 121.1(6) . . ?
C78 C73 C72 116.5(8) . . ?
C73 C74 H74 119.4 . . ?
C73 C74 C75 121.1(9) . . ?
C75 C74 H74 119.4 . . ?
C74 C75 H75 119.8 . . ?
C76 C75 C74 120.4(10) . . ?
C76 C75 H75 119.8 . . ?
C75 C76 C77 119.9(6) . . ?
C75 C76 C85 119.0(9) . . ?
C77 C76 C85 121.1(8) . . ?
C78 C77 C76 119.8(8) . . ?
C83 C77 C76 121.0(6) . . ?
C83 C77 C78 119.2(8) . . ?
C77 C78 C73 117.4(8) . . ?
C79 C78 C73 123.2(5) . . ?
C79 C78 C77 119.4(8) . . ?
C78 C79 C71 120.6(7) . . ?
C78 C79 C80 121.5(5) . . ?
C80 C79 C71 117.8(8) . . ?
C79 C80 H80 120.8 . . ?
C79 C80 C82 118.4(7) . . ?
C82 C80 H80 120.8 . . ?
C80 C82 H82 119.4 . . ?
C83 C82 C80 121.2(8) . . ?
C83 C82 H82 119.4 . . ?
C77 C83 C84 120.0(7) . . ?
C82 C83 C77 119.9(5) . . ?
C82 C83 C84 120.1(7) . . ?
O24 C84 N11 121.5(5) . . ?
O24 C84 C83 122.2(8) . . ?
N11 C84 C83 116.4(7) . . ?
O23 C85 N11 120.3(6) . . ?
O23 C85 C76 126.2(9) . . ?
N11 C85 C76 113.5(8) . . ?
N12 C86 H86 118.1 . . ?
N12 C86 C87 123.9(9) . . ?
C87 C86 H86 118.1 . . ?
C86 C87 H87 121.2 . . ?
C88 C87 C86 117.5(8) . . ?
C88 C87 H87 121.2 . . ?
C87 C88 N11 120.1(6) . . ?
C89 C88 N11 120.5(6) . . ?
C89 C88 C87 119.4(5) . . ?
C88 C89 H89 120.8 . . ?
C88 C89 C90 118.4(7) . . ?
C90 C89 H89 120.8 . . ?
N12 C90 C89 125.7(7) . . ?
N12 C90 H90 117.1 . . ?
C89 C90 H90 117.1 . . ?

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
Cd1 O2 C1 O1 -78.6(15) . . . . ?
Cd1 O2 C1 C2 107.9(14) . . . . ?
Cd1 O7 C21 O8 4.9(8) 1_655 . . . ?
Cd1 O7 C21 C19 -174.0(8) 1_655 . . . ?
Cd1 O8 C21 O7 -5.0(8) 1_655 . . . ?
Cd1 O8 C21 C19 173.9(8) 1_655 . . . ?
Cd1 O9 C22 O10 -11.0(9) 1_655 . . . ?
Cd1 O9 C22 C23 167.7(7) 1_655 . . . ?
Cd1 N5 C42 C43 -176.2(6) . . . . ?
Cd1 N5 C46 C45 172.1(9) . . . . ?
Cd1 N8 C61 C62 178.2(8) 1_656 . . . ?
Cd1 N8 C65 C64 -174.6(12) 1_656 . . . ?
Cd2 O1 C1 O2 -0.5(10) . . . . ?
Cd2 O1 C1 C2 173.2(5) . . . . ?
Cd2 O10 C22 O9 116.7(10) 1_655 . . . ?
Cd2 O10 C22 C23 -62.1(13) 1_655 . . . ?
Cd2 O15 C41 O16 -3.7(7) . . . . ?
Cd2 O15 C41 C39 -178.6(6) . . . . ?
Cd2 O16 C41 O15 3.6(7) . . . . ?
Cd2 O16 C41 C39 178.4(7) . . . . ?
Cd2 N9 C66 C67 -177.3(10) 1_656 . . . ?
Cd2 N9 C70 C69 178.8(7) 1_656 . . . ?
Cd2 N12 C86 C87 176.5(11) . . . . ?
Cd2 N12 C90 C89 -175.2(8) . . . . ?
O1 C1 C2 N1 32.4(10) . . . . ?
O1 C1 C2 C3 161.8(8) . . . . ?
O2 C1 C2 N1 -153.3(7) . . . . ?
O2 C1 C2 C3 -23.8(11) . . . . ?
O3 C5 C6 C7 3.8(11) . . . . ?
O3 C5 C6 C12 -175.8(7) . . . . ?
O4 C4 C13 C12 -179.1(7) . . . . ?
O4 C4 C13 C14 -1.3(11) . . . . ?
O9 C22 C23 N3 -6.0(12) . . . . ?
O9 C22 C23 C24 118.4(9) . . . . ?
O10 C22 C23 N3 172.9(7) . . . . ?
O10 C22 C23 C24 -62.8(10) . . . . ?
O11 C25 C33 C32 -178.6(12) . . . . ?
O11 C25 C33 C34 -1.3(19) . . . . ?
O12 C26 C27 C28 2.3(11) . . . . ?
O12 C26 C27 C32 -175.0(7) . . . . ?
O17 C47 C55 C54 -172.3(8) . . . . ?
O17 C47 C55 C56 10.0(12) . . . . ?
O18 C48 C49 C50 8.3(14) . . . . ?
O18 C48 C49 C54 -170.6(8) . . . . ?
O21 C71 C79 C78 173.1(8) . . . . ?
O21 C71 C79 C80 -4.4(11) . . . . ?
O22 C72 C73 C74 -5.5(15) . . . . ?
O22 C72 C73 C78 175.9(9) . . . . ?
N1 C4 C13 C12 -0.1(9) . . . . ?
N1 C4 C13 C14 177.7(7) . . . . ?
N1 C5 C6 C7 -178.4(6) . . . . ?
N1 C5 C6 C12 2.0(9) . . . . ?
N2 C19 C21 O7 -133.4(10) . . . . ?
N2 C19 C21 O8 47.6(14) . . . . ?
N3 C25 C33 C32 6.0(15) . . . . ?
N3 C25 C33 C34 -176.7(10) . . . . ?
N3 C26 C27 C28 -174.6(7) . . . . ?
N3 C26 C27 C32 8.1(10) . . . . ?
N4 C39 C41 O15 -35.2(11) . . . . ?
N4 C39 C41 O16 149.7(7) . . . . ?
N5 C42 C43 C44 2.4(13) . . . . ?
N6 C44 C45 C46 176.0(10) . . . . ?
N6 C47 C55 C54 6.9(10) . . . . ?
N6 C47 C55 C56 -170.8(7) . . . . ?
N6 C48 C49 C50 -171.0(10) . . . . ?
N6 C48 C49 C54 10.1(11) . . . . ?
N7 C63 C64 C65 -172.6(12) . . . . ?
N8 C61 C62 C63 0.9(16) . . . . ?
N9 C66 C67 C68 -1(2) . . . . ?
N10 C68 C69 C70 -179.5(8) . . . . ?
N10 C71 C79 C78 -8.7(9) . . . . ?
N10 C71 C79 C80 173.7(6) . . . . ?
N10 C72 C73 C74 172.2(9) . . . . ?
N10 C72 C73 C78 -6.4(11) . . . . ?
N11 C88 C89 C90 -175.3(9) . . . . ?
N12 C86 C87 C88 -1(2) . . . . ?
C2 N1 C4 O4 -4.2(10) . . . . ?
C2 N1 C4 C13 176.9(6) . . . . ?
C2 N1 C5 O3 0.0(10) . . . . ?
C2 N1 C5 C6 -177.9(6) . . . . ?
C4 N1 C2 C1 -113.6(8) . . . . ?
C4 N1 C2 C3 117.5(9) . . . . ?
C4 N1 C5 O3 172.6(7) . . . . ?
C4 N1 C5 C6 -5.2(10) . . . . ?
C4 C13 C14 C15 -178.3(7) . . . . ?
C5 N1 C2 C1 59.8(9) . . . . ?
C5 N1 C2 C3 -69.2(9) . . . . ?
C5 N1 C4 O4 -176.7(7) . . . . ?
C5 N1 C4 C13 4.3(10) . . . . ?
C5 C6 C7 C9 179.8(7) . . . . ?
C5 C6 C12 C11 -178.7(6) . . . . ?
C5 C6 C12 C13 1.8(10) . . . . ?
C6 C7 C9 C10 -1.8(13) . . . . ?
C6 C12 C13 C4 -2.8(10) . . . . ?
C6 C12 C13 C14 179.4(7) . . . . ?
C7 C6 C12 C11 1.8(10) . . . . ?
C7 C6 C12 C13 -177.7(7) . . . . ?
C7 C9 C10 C11 3.2(13) . . . . ?
C7 C9 C10 C18 178.7(8) . . . . ?
C9 C10 C11 C12 -2.1(12) . . . . ?
C9 C10 C11 C16 176.5(8) . . . . ?
C9 C10 C18 O6 1.3(14) . . . . ?
C9 C10 C18 N2 177.9(8) . . . . ?
C10 C11 C12 C6 -0.4(9) . . . . ?
C10 C11 C12 C13 179.1(7) . . . . ?
C10 C11 C16 C15 -178.7(8) . . . . ?
C10 C11 C16 C17 0.1(11) . . . . ?
C11 C10 C18 O6 177.0(8) . . . . ?
C11 C10 C18 N2 -6.4(12) . . . . ?
C11 C12 C13 C4 177.7(6) . . . . ?
C11 C12 C13 C14 -0.1(10) . . . . ?
C11 C16 C17 O5 178.3(9) . . . . ?
C11 C16 C17 N2 4.1(12) . . . . ?
C12 C6 C7 C9 -0.7(12) . . . . ?
C12 C11 C16 C15 -0.1(11) . . . . ?
C12 C11 C16 C17 178.7(7) . . . . ?
C12 C13 C14 C15 -0.6(12) . . . . ?
C13 C14 C15 C16 0.9(13) . . . . ?
C14 C15 C16 C11 -0.6(13) . . . . ?
C14 C15 C16 C17 -179.4(8) . . . . ?
C15 C16 C17 O5 -2.9(15) . . . . ?
C15 C16 C17 N2 -177.1(8) . . . . ?
C16 C11 C12 C6 -179.1(6) . . . . ?
C16 C11 C12 C13 0.4(9) . . . . ?
C17 N2 C18 O6 -171.9(9) . . . . ?
C17 N2 C18 C10 11.7(13) . . . . ?
C17 N2 C19 C20 -73.6(13) . . . . ?
C17 N2 C19 C21 55.5(13) . . . . ?
C18 N2 C17 O5 174.6(9) . . . . ?
C18 N2 C17 C16 -10.6(14) . . . . ?
C18 N2 C19 C20 115.4(13) . . . . ?
C18 N2 C19 C21 -115.5(10) . . . . ?
C18 C10 C11 C12 -177.5(7) . . . . ?
C18 C10 C11 C16 1.1(12) . . . . ?
C19 N2 C17 O5 4.5(13) . . . . ?
C19 N2 C17 C16 179.4(7) . . . . ?
C19 N2 C18 O6 -1.8(14) . . . . ?
C19 N2 C18 C10 -178.3(7) . . . . ?
C20 C19 C21 O7 -5.6(15) . . . . ?
C20 C19 C21 O8 175.4(11) . . . . ?
C23 N3 C25 O11 -4.6(17) . . . . ?
C23 N3 C25 C33 170.8(9) . . . . ?
C23 N3 C26 O12 6.0(11) . . . . ?
C23 N3 C26 C27 -177.3(6) . . . . ?
C25 N3 C23 C22 -95.8(10) . . . . ?
C25 N3 C23 C24 142.0(11) . . . . ?
C25 N3 C26 O12 175.3(9) . . . . ?
C25 N3 C26 C27 -7.9(12) . . . . ?
C25 C33 C34 C35 -177.5(10) . . . . ?
C26 N3 C23 C22 74.4(9) . . . . ?
C26 N3 C23 C24 -47.8(12) . . . . ?
C26 N3 C25 O11 -174.3(12) . . . . ?
C26 N3 C25 C33 1.2(15) . . . . ?
C26 C27 C28 C29 179.3(7) . . . . ?
C26 C27 C32 C31 177.4(7) . . . . ?
C26 C27 C32 C33 -1.4(11) . . . . ?
C27 C28 C29 C30 3.2(12) . . . . ?
C27 C32 C33 C25 -5.5(13) . . . . ?
C27 C32 C33 C34 177.0(8) . . . . ?
C28 C27 C32 C31 0.1(11) . . . . ?
C28 C27 C32 C33 -178.8(8) . . . . ?
C28 C29 C30 C31 0.4(12) . . . . ?
C28 C29 C30 C38 -175.1(7) . . . . ?
C29 C30 C31 C32 -3.7(12) . . . . ?
C29 C30 C31 C36 176.1(7) . . . . ?
C29 C30 C38 O13 -1.0(12) . . . . ?
C29 C30 C38 N4 179.9(7) . . . . ?
C30 C31 C32 C27 3.5(12) . . . . ?
C30 C31 C32 C33 -177.7(8) . . . . ?
C30 C31 C36 C35 178.9(8) . . . . ?
C30 C31 C36 C37 1.6(11) . . . . ?
C31 C30 C38 O13 -176.4(8) . . . . ?
C31 C30 C38 N4 4.4(11) . . . . ?
C31 C32 C33 C25 175.6(9) . . . . ?
C31 C32 C33 C34 -1.8(13) . . . . ?
C31 C36 C37 O14 -170.6(8) . . . . ?
C31 C36 C37 N4 8.7(11) . . . . ?
C32 C27 C28 C29 -3.3(11) . . . . ?
C32 C31 C36 C35 -1.2(12) . . . . ?
C32 C31 C36 C37 -178.5(8) . . . . ?
C32 C33 C34 C35 -0.1(15) . . . . ?
C33 C34 C35 C36 1.4(17) . . . . ?
C34 C35 C36 C31 -0.7(15) . . . . ?
C34 C35 C36 C37 176.6(10) . . . . ?
C35 C36 C37 O14 12.2(15) . . . . ?
C35 C36 C37 N4 -168.5(8) . . . . ?
C36 C31 C32 C27 -176.4(7) . . . . ?
C36 C31 C32 C33 2.5(12) . . . . ?
C37 N4 C38 O13 -172.0(8) . . . . ?
C37 N4 C38 C30 7.1(12) . . . . ?
C37 N4 C39 C40 -28.0(12) . . . . ?
C37 N4 C39 C41 100.4(10) . . . . ?
C38 N4 C37 O14 166.0(9) . . . . ?
C38 N4 C37 C36 -13.4(12) . . . . ?
C38 N4 C39 C40 159.1(9) . . . . ?
C38 N4 C39 C41 -72.4(10) . . . . ?
C38 C30 C31 C32 171.8(7) . . . . ?
C38 C30 C31 C36 -8.4(11) . . . . ?
C39 N4 C37 O14 -6.0(13) . . . . ?
C39 N4 C37 C36 174.7(7) . . . . ?
C39 N4 C38 O13 0.4(12) . . . . ?
C39 N4 C38 C30 179.6(7) . . . . ?
C40 C39 C41 O15 97.1(9) . . . . ?
C40 C39 C41 O16 -78.1(11) . . . . ?
C42 N5 C46 C45 -0.7(16) . . . . ?
C42 C43 C44 N6 -179.8(8) . . . . ?
C42 C43 C44 C45 3.1(15) . . . . ?
C43 C44 C45 C46 -6.8(17) . . . . ?
C44 N6 C47 O17 -11.2(11) . . . . ?
C44 N6 C47 C55 169.6(7) . . . . ?
C44 N6 C48 O18 2.8(11) . . . . ?
C44 N6 C48 C49 -177.8(7) . . . . ?
C44 C45 C46 N5 5.8(19) . . . . ?
C46 N5 C42 C43 -3.6(13) . . . . ?
C47 N6 C44 C43 84.1(11) . . . . ?
C47 N6 C44 C45 -98.7(12) . . . . ?
C47 N6 C48 O18 177.4(8) . . . . ?
C47 N6 C48 C49 -3.2(11) . . . . ?
C47 C55 C56 C57 178.3(6) . . . . ?
C48 N6 C44 C43 -101.0(11) . . . . ?
C48 N6 C44 C45 76.2(12) . . . . ?
C48 N6 C47 O17 174.3(8) . . . . ?
C48 N6 C47 C55 -4.9(11) . . . . ?
C48 C49 C50 C51 -173.7(11) . . . . ?
C48 C49 C54 C53 173.1(7) . . . . ?
C48 C49 C54 C55 -8.6(12) . . . . ?
C49 C50 C51 C52 -3(2) . . . . ?
C49 C54 C55 C47 -0.1(11) . . . . ?
C49 C54 C55 C56 177.6(7) . . . . ?
C50 C49 C54 C53 -5.8(13) . . . . ?
C50 C49 C54 C55 172.5(10) . . . . ?
C50 C51 C52 C53 1.4(17) . . . . ?
C50 C51 C52 C60 -178.6(11) . . . . ?
C51 C52 C53 C54 -2.5(14) . . . . ?
C51 C52 C53 C58 -180.0(10) . . . . ?
C51 C52 C60 O20 5.3(18) . . . . ?
C51 C52 C60 N7 -175.8(10) . . . . ?
C52 C53 C54 C49 4.6(10) . . . . ?
C52 C53 C54 C55 -173.8(8) . . . . ?
C52 C53 C58 C57 177.7(8) . . . . ?
C52 C53 C58 C59 -6.6(11) . . . . ?
C53 C52 C60 O20 -174.7(12) . . . . ?
C53 C52 C60 N7 4.2(15) . . . . ?
C53 C54 C55 C47 178.2(6) . . . . ?
C53 C54 C55 C56 -4.1(10) . . . . ?
C53 C58 C59 O19 -171.7(7) . . . . ?
C53 C58 C59 N7 8.8(9) . . . . ?
C54 C49 C50 C51 5.1(19) . . . . ?
C54 C53 C58 C57 0.1(10) . . . . ?
C54 C53 C58 C59 175.9(6) . . . . ?
C54 C55 C56 C57 0.6(11) . . . . ?
C55 C56 C57 C58 3.2(11) . . . . ?
C56 C57 C58 C53 -3.6(10) . . . . ?
C56 C57 C58 C59 -179.3(6) . . . . ?
C57 C58 C59 O19 4.1(10) . . . . ?
C57 C58 C59 N7 -175.3(7) . . . . ?
C58 C53 C54 C49 -177.9(7) . . . . ?
C58 C53 C54 C55 3.7(9) . . . . ?
C59 N7 C60 O20 177.3(10) . . . . ?
C59 N7 C60 C52 -1.7(14) . . . . ?
C59 N7 C63 C62 -82.0(11) . . . . ?
C59 N7 C63 C64 98.0(12) . . . . ?
C60 N7 C59 O19 175.9(9) . . . . ?
C60 N7 C59 C58 -4.6(11) . . . . ?
C60 N7 C63 C62 99.9(12) . . . . ?
C60 N7 C63 C64 -80.0(13) . . . . ?
C60 C52 C53 C54 177.5(8) . . . . ?
C60 C52 C53 C58 0.0(13) . . . . ?
C61 N8 C65 C64 5(2) . . . . ?
C61 C62 C63 N7 175.6(9) . . . . ?
C61 C62 C63 C64 -4.4(17) . . . . ?
C62 C63 C64 C65 7(2) . . . . ?
C63 N7 C59 O19 -2.0(11) . . . . ?
C63 N7 C59 C58 177.5(6) . . . . ?
C63 N7 C60 O20 -4.8(15) . . . . ?
C63 N7 C60 C52 176.2(8) . . . . ?
C63 C64 C65 N8 -8(2) . . . . ?
C65 N8 C61 C62 -1.0(17) . . . . ?
C66 N9 C70 C69 -7.8(14) . . . . ?
C66 C67 C68 N10 -179.0(11) . . . . ?
C66 C67 C68 C69 -9.0(18) . . . . ?
C67 C68 C69 C70 10.6(15) . . . . ?
C68 N10 C71 O21 7.6(11) . . . . ?
C68 N10 C71 C79 -170.6(6) . . . . ?
C68 N10 C72 O22 -4.2(12) . . . . ?
C68 N10 C72 C73 178.1(7) . . . . ?
C68 C69 C70 N9 -2.2(15) . . . . ?
C70 N9 C66 C67 9.3(16) . . . . ?
C71 N10 C68 C67 70.7(12) . . . . ?
C71 N10 C68 C69 -98.9(10) . . . . ?
C71 N10 C72 O22 178.7(8) . . . . ?
C71 N10 C72 C73 1.0(12) . . . . ?
C71 C79 C80 C82 -178.1(6) . . . . ?
C72 N10 C68 C67 -106.7(11) . . . . ?
C72 N10 C68 C69 83.7(11) . . . . ?
C72 N10 C71 O21 -175.3(8) . . . . ?
C72 N10 C71 C79 6.5(11) . . . . ?
C72 C73 C74 C75 176.1(10) . . . . ?
C72 C73 C78 C77 -175.0(7) . . . . ?
C72 C73 C78 C79 3.9(11) . . . . ?
C73 C74 C75 C76 0.8(18) . . . . ?
C73 C78 C79 C71 3.9(10) . . . . ?
C73 C78 C79 C80 -178.6(7) . . . . ?
C74 C73 C78 C77 6.4(12) . . . . ?
C74 C73 C78 C79 -174.7(8) . . . . ?
C74 C75 C76 C77 2.6(17) . . . . ?
C74 C75 C76 C85 -179.8(10) . . . . ?
C75 C76 C77 C78 -1.3(13) . . . . ?
C75 C76 C77 C83 -178.0(9) . . . . ?
C75 C76 C85 O23 -5.1(17) . . . . ?
C75 C76 C85 N11 175.9(10) . . . . ?
C76 C77 C78 C73 -3.0(10) . . . . ?
C76 C77 C78 C79 178.0(8) . . . . ?
C76 C77 C83 C82 -177.8(7) . . . . ?
C76 C77 C83 C84 3.3(10) . . . . ?
C77 C76 C85 O23 172.5(11) . . . . ?
C77 C76 C85 N11 -6.4(13) . . . . ?
C77 C78 C79 C71 -177.2(6) . . . . ?
C77 C78 C79 C80 0.3(9) . . . . ?
C77 C83 C84 O24 170.6(7) . . . . ?
C77 C83 C84 N11 -8.2(9) . . . . ?
C78 C73 C74 C75 -5.4(16) . . . . ?
C78 C77 C83 C82 5.4(9) . . . . ?
C78 C77 C83 C84 -173.4(6) . . . . ?
C78 C79 C80 C82 4.3(10) . . . . ?
C79 C80 C82 C83 -4.1(10) . . . . ?
C80 C82 C83 C77 -0.8(9) . . . . ?
C80 C82 C83 C84 178.1(6) . . . . ?
C82 C83 C84 O24 -8.3(10) . . . . ?
C82 C83 C84 N11 172.9(6) . . . . ?
C83 C77 C78 C73 173.8(7) . . . . ?
C83 C77 C78 C79 -5.2(9) . . . . ?
C84 N11 C85 O23 -177.9(9) . . . . ?
C84 N11 C85 C76 1.1(13) . . . . ?
C84 N11 C88 C87 -85.4(13) . . . . ?
C84 N11 C88 C89 94.1(10) . . . . ?
C85 N11 C84 O24 -172.8(8) . . . . ?
C85 N11 C84 C83 6.0(11) . . . . ?
C85 N11 C88 C87 91.9(13) . . . . ?
C85 N11 C88 C89 -88.6(11) . . . . ?
C85 C76 C77 C78 -178.9(7) . . . . ?
C85 C76 C77 C83 4.3(12) . . . . ?
C86 N12 C90 C89 -2.2(15) . . . . ?
C86 C87 C88 N11 176.6(12) . . . . ?
C86 C87 C88 C89 -3(2) . . . . ?
C87 C88 C89 C90 4.2(16) . . . . ?
C88 N11 C84 O24 4.2(10) . . . . ?
C88 N11 C84 C83 -177.0(6) . . . . ?
C88 N11 C85 O23 5.1(14) . . . . ?
C88 N11 C85 C76 -175.9(7) . . . . ?
C88 C89 C90 N12 -1.6(16) . . . . ?
C90 N12 C86 C87 3.6(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
