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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_Me3L2
_database_code_depnum_ccdc_archive 'CCDC 1812950'
_audit_update_record             
;
2017-12-21 deposited with the CCDC.
2018-03-12 downloaded from the CCDC.
;
_audit_creation_date             2017-11-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H21 N3 O9, H0.67 O0.33, 0.17(O)'
_chemical_formula_sum            'C18 H22 N3 O9.50'
_chemical_formula_weight         432.38
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.0286(4)
_cell_length_b                   6.9850(2)
_cell_length_c                   22.2051(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.3610(10)
_cell_angle_gamma                90
_cell_volume                     2017.29(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.32
_cell_measurement_theta_min      3.84
_shelx_estimated_absorpt_T_max   0.942
_shelx_estimated_absorpt_T_min   0.848
_exptl_absorpt_coefficient_mu    0.999
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0731 before and 0.0508 after correction. The Ratio of minimum to maximum transmission is 0.9112. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20803
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.348
_diffrn_reflns_theta_min         3.988
_diffrn_ambient_temperature      99.98
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3353
_reflns_number_total             3693
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.35A (2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.35A (2016)'
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         3693
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0477
_refine_ls_restrained_S_all      1.079
_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)+(0.0900P)²+0.8300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1408
_refine_special_details          
;
Disordered methyl ester group (85:15) was treated with RIGU
and DFIX restraints. DFIX was also used to maintain sensible
hydrogen bonding distances and geometries. Hydrogen atoms for
one of the two disordered lattice water molecules could not
be sensibly modelled, but were included in the crystallographic
formula to give correct density, F000 etc. calculation. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 N1-H1 = N3-H3 = N2-H2
 0.88 with sigma of 0.02
 C9A-O2A
 1.17 with sigma of 0.02
 C9A-C8
 1.49 with sigma of 0.01
 C9A-O3A
 1.33 with sigma of 0.02
 O3A-C10A
 1.45 with sigma of 0.02
 O10-H10
 0.85 with sigma of 0.02
 H10-H10_$1
 1.6 with sigma of 0.02
 O10-H10 = O10-H10_$1
 0.85 with sigma of 0.02
 H10_$1-O2_$3
 2.759 with sigma of 0.001
3. Rigid body (RIGU) restrains
 O2A, O3A, C8, C9A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Fixed Sof: O2(0.85) O2A(0.15) O3(0.85) O3A(0.15) O10(0.33333) H10(0.6667)
 H8AA(0.85) H8AB(0.85) H8BC(0.15) H8BD(0.15) C9(0.85) C9A(0.15) C10(0.85)
 H10A(0.85) H10B(0.85) H10C(0.85) C10A(0.15) H10D(0.15) H10E(0.15) H10F(0.15)
 O11(0.16667)
5.a Secondary CH2 refined with riding coordinates:
 C8(H8AA,H8AB), C8(H8BC,H8BD), C12(H12A,H12B), C16(H16A,H16B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2A), C4(H4), C6(H6)
5.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C10A(H10D,H10E,H10F), C14(H14A,H14B,H14C), C18(H18A,H18B,
 H18C)
;
_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
O1 O 0.12477(9) 0.87067(17) 0.60774(5) 0.0307(3) Uani 1 1 d . . . . .
O5 O 0.60329(10) 0.39114(19) 0.76955(6) 0.0355(3) Uani 1 1 d . . . . .
O2 O 0.1263(2) 0.4069(5) 0.53407(14) 0.0498(8) Uani 0.85 1 d D . . A 1
O2A O 0.2126(12) 0.5294(16) 0.4366(4) 0.050(3) Uani 0.15 1 d D U . B 2
O3 O 0.15155(15) 0.5290(3) 0.44290(7) 0.0364(4) Uani 0.85 1 d . . . A 1
O3A O 0.1604(11) 0.408(2) 0.5263(7) 0.030(2) Uani 0.15 1 d D U . B 2
O4 O 0.53498(9) 0.87786(16) 0.76912(5) 0.0271(3) Uani 1 1 d . . . . .
O6 O 0.73236(9) 0.36763(19) 0.84044(6) 0.0337(3) Uani 1 1 d . . . . .
O7 O 0.11245(9) 0.86207(17) 0.88643(5) 0.0306(3) Uani 1 1 d . . . . .
O8 O -0.01314(13) 0.3526(2) 0.90048(7) 0.0508(4) Uani 1 1 d . . . . .
O9 O -0.13039(12) 0.5150(2) 0.94903(6) 0.0467(4) Uani 1 1 d . . . . .
O10 O 0.0185(4) 0.9389(7) 0.4905(2) 0.0553(13) Uani 0.3333 1 d D . . C 1
H10 H 0.0529(9) 1.0466(19) 0.504(2) 0.083 Uiso 0.6667 1 d DR . . D 1
N1 N 0.25967(11) 0.6805(2) 0.58901(6) 0.0277(3) Uani 1 1 d D . . . .
H1 H 0.3051(15) 0.596(3) 0.6036(9) 0.033 Uiso 1 1 d DR . . . .
N2 N 0.50188(10) 0.6512(2) 0.83871(6) 0.0247(3) Uani 1 1 d D . . . .
H2 H 0.4553(14) 0.575(3) 0.8521(9) 0.030 Uiso 1 1 d DR . . . .
N3 N 0.01699(10) 0.6633(2) 0.82579(6) 0.0237(3) Uani 1 1 d D . . . .
H3 H 0.0115(16) 0.588(3) 0.7942(8) 0.028 Uiso 1 1 d DR . . . .
C1 C 0.23285(12) 0.7669(2) 0.69175(7) 0.0223(3) Uani 1 1 d . . . . .
C2 C 0.33583(12) 0.7686(2) 0.71233(7) 0.0225(3) Uani 1 1 d . . . . .
H2A H 0.3883 0.7691 0.6843 0.027 Uiso 1 1 calc R . . . .
C3 C 0.36181(12) 0.7696(2) 0.77413(7) 0.0226(3) Uani 1 1 d . . . . .
C4 C 0.28555(12) 0.7688(2) 0.81525(7) 0.0223(3) Uani 1 1 d . . . . .
H4 H 0.3035 0.7710 0.8573 0.027 Uiso 1 1 calc R . . . .
C5 C 0.18210(12) 0.7646(2) 0.79442(7) 0.0224(3) Uani 1 1 d . . . . .
C6 C 0.15584(12) 0.7647(2) 0.73286(7) 0.0220(3) Uani 1 1 d . . . . .
H6 H 0.0856 0.7633 0.7188 0.026 Uiso 1 1 calc R . . . .
C7 C 0.20119(12) 0.7758(2) 0.62590(7) 0.0238(3) Uani 1 1 d . . . . .
C8 C 0.23930(15) 0.6825(3) 0.52440(8) 0.0356(4) Uani 1 1 d D U . . .
H8AA H 0.3049 0.6680 0.5045 0.043 Uiso 0.85 1 calc R . . E 1
H8AB H 0.2089 0.8074 0.5121 0.043 Uiso 0.85 1 calc R . . E 1
H8BC H 0.3052 0.7176 0.5072 0.043 Uiso 0.15 1 calc R . . F 2
H8BD H 0.1922 0.7916 0.5159 0.043 Uiso 0.15 1 calc R . . F 2
C9 C 0.1656(2) 0.5211(4) 0.50339(12) 0.0317(6) Uani 0.85 1 d . . . A 1
C9A C 0.1983(13) 0.5259(18) 0.4879(6) 0.038(3) Uani 0.15 1 d D U . B 2
C10 C 0.0770(2) 0.3981(4) 0.41564(12) 0.0482(6) Uani 0.85 1 d . . . A 1
H10A H 0.0765 0.4093 0.3716 0.072 Uiso 0.85 1 calc GR . . A 1
H10B H 0.0087 0.4291 0.4291 0.072 Uiso 0.85 1 calc GR . . A 1
H10C H 0.0952 0.2668 0.4276 0.072 Uiso 0.85 1 calc GR . . A 1
C10A C 0.1170(17) 0.248(2) 0.4907(7) 0.064(5) Uani 0.15 1 d D . . B 2
H10D H 0.0766 0.1665 0.5164 0.095 Uiso 0.15 1 calc GR . . B 2
H10E H 0.1729 0.1725 0.4749 0.095 Uiso 0.15 1 calc GR . . B 2
H10F H 0.0726 0.2972 0.4571 0.095 Uiso 0.15 1 calc GR . . B 2
C11 C 0.47411(12) 0.7721(2) 0.79385(7) 0.0227(3) Uani 1 1 d . . . . .
C12 C 0.60842(12) 0.6071(2) 0.85446(7) 0.0256(4) Uani 1 1 d . . . . .
H12A H 0.6164 0.5706 0.8976 0.031 Uiso 1 1 calc R . . . .
H12B H 0.6511 0.7220 0.8485 0.031 Uiso 1 1 calc R . . . .
C13 C 0.64544(12) 0.4441(2) 0.81591(7) 0.0255(4) Uani 1 1 d . . . . .
C14 C 0.77369(15) 0.2079(3) 0.80758(10) 0.0421(5) Uani 1 1 d . . . . .
H14A H 0.7979 0.2538 0.7692 0.063 Uiso 1 1 calc GR . . . .
H14B H 0.7199 0.1116 0.7998 0.063 Uiso 1 1 calc GR . . . .
H14C H 0.8312 0.1507 0.8316 0.063 Uiso 1 1 calc GR . . . .
C15 C 0.10111(12) 0.7672(2) 0.83942(7) 0.0229(3) Uani 1 1 d . . . . .
C16 C -0.06799(13) 0.6632(2) 0.86442(8) 0.0281(4) Uani 1 1 d . . . . .
H16A H -0.1333 0.6620 0.8392 0.034 Uiso 1 1 calc R . . . .
H16B H -0.0661 0.7823 0.8887 0.034 Uiso 1 1 calc R . . . .
C17 C -0.06534(15) 0.4927(3) 0.90628(8) 0.0363(4) Uani 1 1 d . . . . .
C18 C -0.1401(3) 0.3498(4) 0.98832(12) 0.0734(9) Uani 1 1 d . . . . .
H18A H -0.1775 0.2478 0.9661 0.110 Uiso 1 1 calc GR . . . .
H18B H -0.1778 0.3868 1.0234 0.110 Uiso 1 1 calc GR . . . .
H18C H -0.0715 0.3038 1.0018 0.110 Uiso 1 1 calc GR . . . .
O11 O 0.0000 0.0000 1.0000 0.123(5) Uani 0.3333 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C7 1.243(2) . ?
O5 C13 1.197(2) . ?
O2 C9 1.184(4) . ?
O2A C9A 1.166(14) . ?
O3 C9 1.346(3) . ?
O3 C10 1.441(3) . ?
O3A C9A 1.303(16) . ?
O3A C10A 1.466(15) . ?
O4 C11 1.236(2) . ?
O6 C13 1.339(2) . ?
O6 C14 1.454(2) . ?
O7 C15 1.238(2) . ?
O8 C17 1.203(3) . ?
O9 C17 1.318(2) . ?
O9 C18 1.456(3) . ?
O10 H10 0.919(7) . ?
N1 H1 0.884(16) . ?
N1 C7 1.330(2) . ?
N1 C8 1.444(2) . ?
N2 H2 0.872(16) . ?
N2 C11 1.339(2) . ?
N2 C12 1.445(2) . ?
N3 H3 0.878(15) . ?
N3 C15 1.334(2) . ?
N3 C16 1.440(2) . ?
C1 C2 1.392(2) . ?
C1 C6 1.396(2) . ?
C1 C7 1.497(2) . ?
C2 H2A 0.9500 . ?
C2 C3 1.394(2) . ?
C3 C4 1.388(2) . ?
C3 C11 1.503(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.399(2) . ?
C5 C6 1.389(2) . ?
C5 C15 1.495(2) . ?
C6 H6 0.9500 . ?
C8 H8AA 0.9900 . ?
C8 H8AB 0.9900 . ?
C8 H8BC 0.9900 . ?
C8 H8BD 0.9900 . ?
C8 C9 1.536(3) . ?
C8 C9A 1.444(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.520(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.510(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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
C9 O3 C10 116.2(2) . . ?
C9A O3A C10A 106.1(13) . . ?
C13 O6 C14 115.56(14) . . ?
C17 O9 C18 114.8(2) . . ?
C7 N1 H1 120.2(14) . . ?
C7 N1 C8 121.93(14) . . ?
C8 N1 H1 116.8(14) . . ?
C11 N2 H2 118.3(14) . . ?
C11 N2 C12 121.90(14) . . ?
C12 N2 H2 117.8(14) . . ?
C15 N3 H3 122.5(14) . . ?
C15 N3 C16 120.99(14) . . ?
C16 N3 H3 116.5(14) . . ?
C2 C1 C6 120.10(14) . . ?
C2 C1 C7 121.70(14) . . ?
C6 C1 C7 118.15(14) . . ?
C1 C2 H2A 120.1 . . ?
C1 C2 C3 119.81(15) . . ?
C3 C2 H2A 120.1 . . ?
C2 C3 C11 117.59(14) . . ?
C4 C3 C2 120.37(14) . . ?
C4 C3 C11 122.04(14) . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.68(14) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C15 118.86(14) . . ?
C6 C5 C4 120.14(15) . . ?
C6 C5 C15 120.97(14) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 C1 119.90(14) . . ?
C5 C6 H6 120.1 . . ?
O1 C7 N1 122.95(15) . . ?
O1 C7 C1 120.57(14) . . ?
N1 C7 C1 116.48(14) . . ?
N1 C8 H8AA 109.3 . . ?
N1 C8 H8AB 109.3 . . ?
N1 C8 H8BC 105.8 . . ?
N1 C8 H8BD 105.8 . . ?
N1 C8 C9 111.73(17) . . ?
N1 C8 C9A 126.2(6) . . ?
H8AA C8 H8AB 107.9 . . ?
H8BC C8 H8BD 106.2 . . ?
C9 C8 H8AA 109.3 . . ?
C9 C8 H8AB 109.3 . . ?
C9A C8 H8BC 105.8 . . ?
C9A C8 H8BD 105.8 . . ?
O2 C9 O3 124.3(2) . . ?
O2 C9 C8 127.1(3) . . ?
O3 C9 C8 108.6(2) . . ?
O2A C9A O3A 137.9(12) . . ?
O2A C9A C8 117.3(12) . . ?
O3A C9A C8 104.6(10) . . ?
O3 C10 H10A 109.5 . . ?
O3 C10 H10B 109.5 . . ?
O3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O3A C10A H10D 109.5 . . ?
O3A C10A H10E 109.5 . . ?
O3A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
O4 C11 N2 123.70(15) . . ?
O4 C11 C3 121.12(14) . . ?
N2 C11 C3 115.17(13) . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
N2 C12 C13 110.84(13) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
O5 C13 O6 124.14(16) . . ?
O5 C13 C12 124.85(15) . . ?
O6 C13 C12 111.01(13) . . ?
O6 C14 H14A 109.5 . . ?
O6 C14 H14B 109.5 . . ?
O6 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O7 C15 N3 122.57(15) . . ?
O7 C15 C5 121.06(14) . . ?
N3 C15 C5 116.37(14) . . ?
N3 C16 H16A 109.2 . . ?
N3 C16 H16B 109.2 . . ?
N3 C16 C17 112.11(15) . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
O8 C17 O9 124.36(18) . . ?
O8 C17 C16 124.64(17) . . ?
O9 C17 C16 110.97(17) . . ?
O9 C18 H18A 109.5 . . ?
O9 C18 H18B 109.5 . . ?
O9 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O7 0.884(16) 1.960(17) 2.8132(18) 162(2) 2_546
N2 H2 O1 0.872(16) 2.008(16) 2.8647(18) 167(2) 2_546
N3 H3 O4 0.878(15) 2.095(16) 2.9509(18) 164.6(19) 2_546
C8 H8BD O1 0.99 2.33 2.775(2) 106.1 .
C16 H16B O7 0.99 2.40 2.749(2) 100.2 .
C18 H18C O11 0.98 2.32 3.052(4) 130.9 .

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
N1 C8 C9 O2 1.3(4) . . . . ?
N1 C8 C9 O3 -178.85(18) . . . . ?
N1 C8 C9A O2A -159.2(11) . . . . ?
N1 C8 C9A O3A 15.9(16) . . . . ?
N2 C12 C13 O5 17.5(2) . . . . ?
N2 C12 C13 O6 -162.92(13) . . . . ?
N3 C16 C17 O8 -14.8(3) . . . . ?
N3 C16 C17 O9 167.19(15) . . . . ?
C1 C2 C3 C4 0.0(2) . . . . ?
C1 C2 C3 C11 -179.80(13) . . . . ?
C2 C1 C6 C5 0.1(2) . . . . ?
C2 C1 C7 O1 -141.43(16) . . . . ?
C2 C1 C7 N1 37.6(2) . . . . ?
C2 C3 C4 C5 0.8(2) . . . . ?
C2 C3 C11 O4 43.7(2) . . . . ?
C2 C3 C11 N2 -135.44(15) . . . . ?
C3 C4 C5 C6 -1.1(2) . . . . ?
C3 C4 C5 C15 -178.96(13) . . . . ?
C4 C3 C11 O4 -136.13(16) . . . . ?
C4 C3 C11 N2 44.7(2) . . . . ?
C4 C5 C6 C1 0.7(2) . . . . ?
C4 C5 C15 O7 36.4(2) . . . . ?
C4 C5 C15 N3 -143.92(15) . . . . ?
C6 C1 C2 C3 -0.5(2) . . . . ?
C6 C1 C7 O1 35.9(2) . . . . ?
C6 C1 C7 N1 -145.08(15) . . . . ?
C6 C5 C15 O7 -141.41(16) . . . . ?
C6 C5 C15 N3 38.3(2) . . . . ?
C7 N1 C8 C9 -89.1(2) . . . . ?
C7 N1 C8 C9A -107.5(9) . . . . ?
C7 C1 C2 C3 176.85(14) . . . . ?
C7 C1 C6 C5 -177.29(13) . . . . ?
C8 N1 C7 O1 0.9(3) . . . . ?
C8 N1 C7 C1 -178.07(15) . . . . ?
C10 O3 C9 O2 5.2(4) . . . . ?
C10 O3 C9 C8 -174.6(2) . . . . ?
C10A O3A C9A O2A -7(3) . . . . ?
C10A O3A C9A C8 179.4(13) . . . . ?
C11 N2 C12 C13 -86.11(18) . . . . ?
C11 C3 C4 C5 -179.42(14) . . . . ?
C12 N2 C11 O4 -12.1(2) . . . . ?
C12 N2 C11 C3 166.98(14) . . . . ?
C14 O6 C13 O5 -1.4(2) . . . . ?
C14 O6 C13 C12 179.04(14) . . . . ?
C15 N3 C16 C17 -97.72(18) . . . . ?
C15 C5 C6 C1 178.47(13) . . . . ?
C16 N3 C15 O7 2.8(2) . . . . ?
C16 N3 C15 C5 -176.83(14) . . . . ?
C18 O9 C17 O8 -3.4(3) . . . . ?
C18 O9 C17 C16 174.59(19) . . . . ?

_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 1812952'
_audit_update_record             
;
2017-12-21 deposited with the CCDC.
2018-03-12 downloaded from the CCDC.
;
_audit_creation_date             2017-12-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H37 Cd3 N7 O22, 5(H2 O)'
_chemical_formula_sum            'C33 H47 Cd3 N7 O27'
_chemical_formula_weight         1310.97
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.0689(6)
_cell_length_b                   22.3544(9)
_cell_length_c                   14.3047(6)
_cell_angle_alpha                90
_cell_angle_beta                 109.6750(10)
_cell_angle_gamma                90
_cell_volume                     4537.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.18
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.586
_exptl_absorpt_coefficient_mu    1.495
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0693 before and 0.0503 after correction. The Ratio of minimum to maximum transmission is 0.8421. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            132473
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.500
_diffrn_reflns_theta_min         1.435
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10328
_reflns_number_total             11504
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         1.618
_refine_diff_density_min         -1.023
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         11504
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0322
_refine_ls_restrained_S_all      1.126
_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)+(0.0330P)²+15.0890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0852
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 H22A-O7
 1.9 with sigma of 0.02
 H22B-O28
 1.9 with sigma of 0.02
 H29C-O28
 2.25 with sigma of 0.02
 H26D-O24
 2 with sigma of 0.02
 H23B-O3
 2.131 with sigma of 0.001
 H23A-O12_$1
 2 with sigma of 0.001
 H21B-O4_$1
 1.88 with sigma of 0.01
 H21A-O19_$4
 1.88 with sigma of 0.01
 H27A-O25
 2 with sigma of 0.02
 H25A-O13_$2
 1.981 with sigma of 0.001
 H25B-O23
 3.141 with sigma of 0.001
 H20A_$3-H25B
 2.15 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O24) \\sim Ueq, Uanis(O27) \\sim Ueq, Uanis(O23) \\sim Ueq: with sigma of
0.05 and sigma for terminal atoms of 0.05
4. Others
 Fixed Sof: O24(0.75) H24A(0.75) H24B(0.75) O25(0.25) H25A(0.25) H25B(0.25)
 O26(0.6667) H26C(0.6667) H26D(0.6667) O27(0.33333) H27A(0.33333) H27B(0.33333)
5.a Free rotating group:
 O29(H29C,H29D), O23(H23A,H23B), O24(H24A,H24B), O25(H25A,H25B), O26(H26C,
 H26D), O27(H27A,H27B), O28(H28A,H28B)
5.b Rotating group:
 O20(H20A,H20B), O21(H21A,H21B), O22(H22A,H22B)
5.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C11(H11A,H11B), C14(H14A,H14B), C17(H17A,H17B), C26(H26A,H26B),
 C29(H29A,H29B)
5.d Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), N4(H4), N5(H5), N6(H6), C5(H5A), C7(H7), C9(H9),
 C20(H20), C22(H22), C24(H24), C31(H31)
5.e Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.04738(2) 0.84032(2) 0.09376(2) 0.01541(5) Uani 1 1 d . . . . .
Cd2 Cd 0.28237(2) 0.41568(2) 0.55586(2) 0.01645(5) Uani 1 1 d . . . . .
Cd3 Cd 0.70807(2) 0.74781(2) 0.99413(2) 0.01714(5) Uani 1 1 d . . . . .
O1 O -0.14188(16) 0.77947(10) -0.01913(17) 0.0212(4) Uani 1 1 d . . . . .
O2 O -0.17685(16) 0.68454(10) -0.04755(17) 0.0218(4) Uani 1 1 d . . . . .
O3 O 0.0982(2) 0.67395(12) 0.06422(19) 0.0423(7) Uani 1 1 d D . . . .
O4 O 0.10677(18) 0.39728(10) -0.18610(17) 0.0251(5) Uani 1 1 d D . . . .
O5 O 0.20123(15) 0.45218(11) -0.34397(16) 0.0212(4) Uani 1 1 d . . . . .
O6 O 0.11007(17) 0.41744(11) -0.48767(17) 0.0232(5) Uani 1 1 d . . . . .
O7 O 0.21099(16) 0.49460(10) 0.25669(16) 0.0206(4) Uani 1 1 d D . . . .
O8 O 0.11606(15) 0.36904(10) 0.29353(16) 0.0190(4) Uani 1 1 d . . . . .
O9 O 0.24067(16) 0.35114(9) 0.42689(15) 0.0183(4) Uani 1 1 d . . . . .
O10 O 0.45084(16) 0.42012(10) 0.53986(16) 0.0207(4) Uani 1 1 d . . . . .
O11 O 0.41181(16) 0.45417(11) 0.66676(17) 0.0237(5) Uani 1 1 d . . . . .
O12 O 0.60633(19) 0.40681(11) 0.81987(19) 0.0305(5) Uani 1 1 d D . . . .
O13 O 0.6675(3) 0.35718(13) 1.1699(2) 0.0491(8) Uani 1 1 d D . . . .
O14 O 0.91222(15) 0.39459(10) 1.32316(17) 0.0199(4) Uani 1 1 d . . . . .
O15 O 0.90998(17) 0.33609(11) 1.44713(19) 0.0273(5) Uani 1 1 d . . . . .
O16 O 0.62649(18) 0.66397(10) 1.02271(17) 0.0243(5) Uani 1 1 d . . . . .
O17 O 0.62638(18) 0.76609(10) 1.32579(17) 0.0241(5) Uani 1 1 d . . . . .
O18 O 0.67297(17) 0.67258(11) 1.35658(16) 0.0242(5) Uani 1 1 d . . . . .
O19 O -0.01447(19) 0.75494(11) 0.1934(2) 0.0322(6) Uani 1 1 d D . . . .
O20 O 0.57554(17) 0.79351(11) 1.00586(19) 0.0260(5) Uani 1 1 d . . . . .
H20A H 0.5208 0.7801 0.9579 0.039 Uiso 1 1 d DGR . . . .
H20B H 0.5767 0.8346 0.9981 0.039 Uiso 1 1 d GR . . . .
O21 O 0.80094(17) 0.72016(10) 1.15541(17) 0.0240(5) Uani 1 1 d . . . . .
H21A H 0.8569 0.7423 1.1795 0.036 Uiso 1 1 d DGR . . . .
H21B H 0.8195 0.6800 1.1596 0.036 Uiso 1 1 d DGR . . . .
O22 O 0.25971(17) 0.50146(10) 0.46085(17) 0.0232(5) Uani 1 1 d . . . . .
H22A H 0.2457 0.4939 0.3908 0.035 Uiso 1 1 d DGR . . . .
H22B H 0.3135 0.5281 0.4782 0.035 Uiso 1 1 d DGR . . . .
N1 N -0.00951(19) 0.66351(12) -0.0889(2) 0.0208(5) Uani 1 1 d . . . . .
H1 H -0.0342 0.6406 -0.1413 0.025 Uiso 1 1 calc R . . . .
N2 N 0.05480(18) 0.48040(12) -0.27951(18) 0.0178(5) Uani 1 1 d . . . . .
H2 H 0.0436 0.5191 -0.2802 0.021 Uiso 1 1 calc R . . . .
N3 N 0.22877(18) 0.40707(11) 0.18588(18) 0.0161(5) Uani 1 1 d . . . . .
H3 H 0.2209 0.3872 0.1306 0.019 Uiso 1 1 calc R . . . .
N4 N 0.58346(19) 0.50114(13) 0.76303(19) 0.0225(6) Uani 1 1 d . . . . .
H4 H 0.5830 0.5397 0.7754 0.027 Uiso 1 1 calc R . . . .
N5 N 0.72888(18) 0.42988(12) 1.2820(2) 0.0204(5) Uani 1 1 d . . . . .
H5 H 0.7350 0.4686 1.2932 0.024 Uiso 1 1 calc R . . . .
N6 N 0.59093(19) 0.63901(12) 1.16048(19) 0.0191(5) Uani 1 1 d . . . . .
H6 H 0.5842 0.6094 1.1981 0.023 Uiso 1 1 calc R . . . .
N7 N 0.1190(2) 0.71079(15) 0.2943(2) 0.0319(7) Uani 1 1 d . . . . .
C1 C -0.1254(2) 0.72812(14) -0.0472(2) 0.0171(5) Uani 1 1 d . . . . .
C2 C -0.0440(2) 0.72372(14) -0.0876(2) 0.0208(6) Uani 1 1 d . . . . .
H2A H -0.0650 0.7398 -0.1561 0.025 Uiso 1 1 calc R . . . .
H2B H 0.0085 0.7491 -0.0465 0.025 Uiso 1 1 calc R . . . .
C3 C 0.0605(3) 0.64280(15) -0.0097(2) 0.0246(7) Uani 1 1 d . . . . .
C4 C 0.0904(2) 0.57929(13) -0.0144(2) 0.0183(6) Uani 1 1 d . . . . .
C5 C 0.0771(2) 0.54849(13) -0.1028(2) 0.0175(5) Uani 1 1 d . . . . .
H5A H 0.0487 0.5679 -0.1648 0.021 Uiso 1 1 calc R . . . .
C6 C 0.1057(2) 0.48880(13) -0.0996(2) 0.0149(5) Uani 1 1 d . . . . .
C7 C 0.1466(2) 0.46035(13) -0.0082(2) 0.0153(5) Uani 1 1 d . . . . .
H7 H 0.1659 0.4198 -0.0061 0.018 Uiso 1 1 calc R . . . .
C8 C 0.1592(2) 0.49130(13) 0.0800(2) 0.0148(5) Uani 1 1 d . . . . .
C9 C 0.1316(2) 0.55081(14) 0.0761(2) 0.0178(6) Uani 1 1 d . . . . .
H9 H 0.1411 0.5722 0.1361 0.021 Uiso 1 1 calc R . . . .
C10 C 0.0904(2) 0.45171(13) -0.1919(2) 0.0168(5) Uani 1 1 d . . . . .
C11 C 0.0348(2) 0.44859(14) -0.3725(2) 0.0183(6) Uani 1 1 d . . . . .
H11A H -0.0126 0.4714 -0.4255 0.022 Uiso 1 1 calc R . . . .
H11B H 0.0069 0.4092 -0.3667 0.022 Uiso 1 1 calc R . . . .
C12 C 0.1216(2) 0.43886(13) -0.4024(2) 0.0169(5) Uani 1 1 d . . . . .
C13 C 0.2015(2) 0.46433(13) 0.1819(2) 0.0150(5) Uani 1 1 d . . . . .
C14 C 0.2711(2) 0.37793(13) 0.2806(2) 0.0160(5) Uani 1 1 d . . . . .
H14A H 0.3233 0.4032 0.3225 0.019 Uiso 1 1 calc R . . . .
H14B H 0.2986 0.3394 0.2696 0.019 Uiso 1 1 calc R . . . .
C15 C 0.2034(2) 0.36590(12) 0.3364(2) 0.0146(5) Uani 1 1 d . . . . .
C16 C 0.4694(2) 0.44866(14) 0.6208(2) 0.0187(6) Uani 1 1 d . . . . .
C17 C 0.5649(2) 0.47924(15) 0.6629(2) 0.0222(6) Uani 1 1 d . . . . .
H17A H 0.6149 0.4505 0.6628 0.027 Uiso 1 1 calc R . . . .
H17B H 0.5674 0.5132 0.6194 0.027 Uiso 1 1 calc R . . . .
C18 C 0.6013(2) 0.46087(15) 0.8357(2) 0.0220(6) Uani 1 1 d . . . . .
C19 C 0.6160(2) 0.48346(14) 0.9393(2) 0.0187(6) Uani 1 1 d . . . . .
C20 C 0.6079(2) 0.54362(14) 0.9611(2) 0.0177(6) Uani 1 1 d . . . . .
H20 H 0.5933 0.5728 0.9099 0.021 Uiso 1 1 calc R . . . .
C21 C 0.62148(19) 0.56067(14) 1.0590(2) 0.0158(5) Uani 1 1 d . . . . .
C22 C 0.6442(2) 0.51799(13) 1.1339(2) 0.0166(5) Uani 1 1 d . . . . .
H22 H 0.6530 0.5296 1.2004 0.020 Uiso 1 1 calc R . . . .
C23 C 0.6542(2) 0.45806(14) 1.1117(2) 0.0186(6) Uani 1 1 d . . . . .
C24 C 0.6388(2) 0.44099(14) 1.0140(2) 0.0197(6) Uani 1 1 d . . . . .
H24 H 0.6439 0.4001 0.9985 0.024 Uiso 1 1 calc R . . . .
C25 C 0.6830(2) 0.41066(14) 1.1906(3) 0.0233(6) Uani 1 1 d . . . . .
C26 C 0.7690(2) 0.38891(16) 1.3637(3) 0.0240(6) Uani 1 1 d . . . . .
H26A H 0.7305 0.3520 1.3516 0.029 Uiso 1 1 calc R . . . .
H26B H 0.7661 0.4074 1.4255 0.029 Uiso 1 1 calc R . . . .
C27 C 0.8707(2) 0.37229(13) 1.3784(2) 0.0187(6) Uani 1 1 d . . . . .
C28 C 0.6132(2) 0.62577(14) 1.0798(2) 0.0173(5) Uani 1 1 d . . . . .
C29 C 0.5773(2) 0.69970(14) 1.1893(2) 0.0214(6) Uani 1 1 d . . . . .
H29A H 0.5092 0.7065 1.1754 0.026 Uiso 1 1 calc R . . . .
H29B H 0.5986 0.7280 1.1480 0.026 Uiso 1 1 calc R . . . .
C30 C 0.6298(2) 0.71291(14) 1.2977(2) 0.0183(6) Uani 1 1 d . . . . .
C31 C 0.0355(3) 0.71013(17) 0.2257(3) 0.0273(7) Uani 1 1 d . . . . .
H31 H 0.0111 0.6724 0.1984 0.033 Uiso 1 1 calc R . . . .
C32 C 0.1628(3) 0.7672(2) 0.3378(4) 0.0490(12) Uani 1 1 d . . . . .
H32A H 0.1177 0.8000 0.3134 0.074 Uiso 1 1 calc GR . . . .
H32B H 0.2186 0.7746 0.3188 0.074 Uiso 1 1 calc GR . . . .
H32C H 0.1816 0.7649 0.4103 0.074 Uiso 1 1 calc GR . . . .
C33 C 0.1717(3) 0.6550(2) 0.3282(3) 0.0410(9) Uani 1 1 d . . . . .
H33A H 0.1331 0.6209 0.2949 0.062 Uiso 1 1 calc GR . . . .
H33B H 0.1871 0.6511 0.4002 0.062 Uiso 1 1 calc GR . . . .
H33C H 0.2300 0.6558 0.3122 0.062 Uiso 1 1 calc GR . . . .
O29 O 0.5212(2) 0.62583(15) 0.7500(2) 0.0394(6) Uani 1 1 d . . . . .
H29C H 0.4775 0.6222 0.6921 0.059 Uiso 1 1 d DG . . . .
H29D H 0.5345 0.6635 0.7624 0.059 Uiso 1 1 d G . . . .
O23 O 0.2999(3) 0.70099(19) 0.1598(4) 0.0800(14) Uani 1 1 d D U . . .
H23A H 0.3129 0.6643 0.1797 0.120 Uiso 1 1 d DG . . . .
H23B H 0.2404 0.7040 0.1252 0.120 Uiso 1 1 d DG . . . .
O24 O 0.4061(3) 0.74500(18) 0.3630(4) 0.0414(9) Uani 0.75 1 d D U P A 1
H24A H 0.3842 0.7280 0.3051 0.062 Uiso 0.75 1 d G . P A 1
H24B H 0.3980 0.7835 0.3561 0.062 Uiso 0.75 1 d G . P A 1
O25 O 0.4178(8) 0.7590(6) 0.4335(8) 0.050(4) Uani 0.25 1 d D . P B 2
H25A H 0.4084 0.7973 0.4260 0.075 Uiso 0.25 1 d DG . P B 2
H25B H 0.3777 0.7403 0.3836 0.075 Uiso 0.25 1 d DG . P B 2
O26 O 0.3582(5) 0.7107(3) 0.5366(5) 0.0477(15) Uani 0.6667 1 d . . P C 1
H26C H 0.3046 0.7269 0.5332 0.072 Uiso 0.6667 1 d G . P C 1
H26D H 0.3766 0.7253 0.4898 0.072 Uiso 0.6667 1 d DG . P C 1
O27 O 0.3797(14) 0.7070(9) 0.5863(14) 0.078(6) Uani 0.3333 1 d . U P D 2
H27A H 0.4007 0.7375 0.5623 0.118 Uiso 0.3333 1 d DG . P D 2
H27B H 0.4001 0.7089 0.6508 0.118 Uiso 0.3333 1 d G . P D 2
O28 O 0.3970(2) 0.58867(13) 0.5309(2) 0.0382(7) Uani 1 1 d D . . . .
H28A H 0.3762 0.6252 0.5257 0.057 Uiso 1 1 d G . . . .
H28B H 0.4442 0.5865 0.5090 0.057 Uiso 1 1 d G . . . .


_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 2.222(2) . ?
Cd1 O6 2.281(2) 2_554 ?
Cd1 O8 2.282(2) 2 ?
Cd1 O14 2.324(2) 2_656 ?
Cd1 O15 2.335(2) 2_656 ?
Cd1 O19 2.334(2) . ?
Cd1 C27 2.654(3) 2_656 ?
Cd2 O5 2.322(2) 1_556 ?
Cd2 O6 2.458(2) 1_556 ?
Cd2 O9 2.258(2) . ?
Cd2 O10 2.626(2) . ?
Cd2 O11 2.231(2) . ?
Cd2 O18 2.312(2) 3_667 ?
Cd2 O22 2.308(2) . ?
Cd2 C12 2.733(3) 1_556 ?
Cd2 C16 2.755(3) . ?
Cd3 O1 2.437(2) 1_656 ?
Cd3 O2 2.462(2) 1_656 ?
Cd3 O9 2.573(2) 2_656 ?
Cd3 O16 2.351(2) . ?
Cd3 O17 2.327(2) 4_575 ?
Cd3 O18 2.573(2) 4_575 ?
Cd3 O20 2.299(2) . ?
Cd3 O21 2.343(2) . ?
O1 Cd3 2.437(2) 1_454 ?
O1 C1 1.268(4) . ?
O2 Cd3 2.462(2) 1_454 ?
O2 C1 1.244(4) . ?
O3 C3 1.233(4) . ?
O4 C10 1.239(4) . ?
O5 Cd2 2.322(2) 1_554 ?
O5 C12 1.246(4) . ?
O6 Cd1 2.281(2) 2_544 ?
O6 Cd2 2.458(2) 1_554 ?
O6 C12 1.266(4) . ?
O7 C13 1.233(4) . ?
O8 Cd1 2.282(2) 2_545 ?
O8 C15 1.253(4) . ?
O9 Cd3 2.573(2) 2_646 ?
O9 C15 1.269(4) . ?
O10 C16 1.269(4) . ?
O11 C16 1.259(4) . ?
O12 C18 1.237(4) . ?
O13 C25 1.235(4) . ?
O14 Cd1 2.324(2) 2_646 ?
O14 C27 1.264(4) . ?
O15 Cd1 2.335(2) 2_646 ?
O15 C27 1.257(4) . ?
O16 C28 1.243(4) . ?
O17 Cd3 2.327(2) 4_576 ?
O17 C30 1.262(4) . ?
O18 Cd2 2.312(2) 3_667 ?
O18 Cd3 2.573(2) 4_576 ?
O18 C30 1.255(4) . ?
O19 C31 1.245(4) . ?
O20 H20A 0.9268 . ?
O20 H20B 0.9269 . ?
O21 H21A 0.9372 . ?
O21 H21B 0.9360 . ?
O22 H22A 0.9671 . ?
O22 H22B 0.9688 . ?
N1 H1 0.8800 . ?
N1 C2 1.445(4) . ?
N1 C3 1.344(4) . ?
N2 H2 0.8800 . ?
N2 C10 1.348(4) . ?
N2 C11 1.447(4) . ?
N3 H3 0.8800 . ?
N3 C13 1.340(4) . ?
N3 C14 1.444(4) . ?
N4 H4 0.8800 . ?
N4 C17 1.449(4) . ?
N4 C18 1.332(4) . ?
N5 H5 0.8800 . ?
N5 C25 1.328(4) . ?
N5 C26 1.447(4) . ?
N6 H6 0.8800 . ?
N6 C28 1.339(4) . ?
N6 C29 1.452(4) . ?
N7 C31 1.309(5) . ?
N7 C32 1.462(5) . ?
N7 C33 1.470(5) . ?
C1 C2 1.525(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.498(4) . ?
C4 C5 1.394(4) . ?
C4 C9 1.388(4) . ?
C5 H5A 0.9500 . ?
C5 C6 1.398(4) . ?
C6 C7 1.397(4) . ?
C6 C10 1.510(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.395(4) . ?
C8 C9 1.389(4) . ?
C8 C13 1.506(4) . ?
C9 H9 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.523(4) . ?
C12 Cd2 2.733(3) 1_554 ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.517(4) . ?
C16 C17 1.521(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.510(4) . ?
C19 C20 1.395(4) . ?
C19 C24 1.383(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.398(4) . ?
C21 C22 1.389(4) . ?
C21 C28 1.499(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.397(4) . ?
C23 C24 1.390(4) . ?
C23 C25 1.502(5) . ?
C24 H24 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.520(4) . ?
C27 Cd1 2.654(3) 2_646 ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.514(4) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
O29 H29C 0.8707 . ?
O29 H29D 0.8709 . ?
O23 H23A 0.8694 . ?
O23 H23B 0.8697 . ?
O24 H24A 0.8698 . ?
O24 H24B 0.8702 . ?
O25 H25A 0.8696 . ?
O25 H25B 0.8701 . ?
O26 H26C 0.8706 . ?
O26 H26D 0.8699 . ?
O27 H27A 0.8695 . ?
O27 H27B 0.8698 . ?
O28 H28A 0.8684 . ?
O28 H28B 0.8695 . ?

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 O6 87.63(9) . 2_554 ?
O1 Cd1 O8 110.71(8) . 2 ?
O1 Cd1 O14 158.12(8) . 2_656 ?
O1 Cd1 O15 101.45(8) . 2_656 ?
O1 Cd1 O19 84.01(9) . . ?
O1 Cd1 C27 129.72(9) . 2_656 ?
O6 Cd1 O8 94.17(8) 2_554 2 ?
O6 Cd1 O14 92.35(8) 2_554 2_656 ?
O6 Cd1 O15 93.87(9) 2_554 2_656 ?
O6 Cd1 O19 168.51(9) 2_554 . ?
O6 Cd1 C27 93.80(9) 2_554 2_656 ?
O8 Cd1 O14 91.13(8) 2 2_656 ?
O8 Cd1 O15 147.11(8) 2 2_656 ?
O8 Cd1 O19 81.49(9) 2 . ?
O8 Cd1 C27 119.26(9) 2 2_656 ?
O14 Cd1 O15 56.70(8) 2_656 2_656 ?
O14 Cd1 O19 98.35(9) 2_656 . ?
O14 Cd1 C27 28.43(8) 2_656 2_656 ?
O15 Cd1 C27 28.28(9) 2_656 2_656 ?
O19 Cd1 O15 95.51(10) . 2_656 ?
O19 Cd1 C27 97.60(9) . 2_656 ?
O5 Cd2 O6 54.56(7) 1_556 1_556 ?
O5 Cd2 O10 139.96(7) 1_556 . ?
O5 Cd2 C12 27.01(8) 1_556 1_556 ?
O5 Cd2 C16 112.91(8) 1_556 . ?
O6 Cd2 O10 161.23(7) 1_556 . ?
O6 Cd2 C12 27.59(8) 1_556 1_556 ?
O6 Cd2 C16 162.70(9) 1_556 . ?
O9 Cd2 O5 131.99(8) . 1_556 ?
O9 Cd2 O6 79.84(8) . 1_556 ?
O9 Cd2 O10 87.95(7) . . ?
O9 Cd2 O18 81.24(8) . 3_667 ?
O9 Cd2 O22 95.99(8) . . ?
O9 Cd2 C12 106.03(9) . 1_556 ?
O9 Cd2 C16 114.73(9) . . ?
O10 Cd2 C12 164.99(8) . 1_556 ?
O10 Cd2 C16 27.13(8) . . ?
O11 Cd2 O5 86.65(8) . 1_556 ?
O11 Cd2 O6 140.35(8) . 1_556 ?
O11 Cd2 O9 139.77(8) . . ?
O11 Cd2 O10 53.71(7) . . ?
O11 Cd2 O18 85.33(9) . 3_667 ?
O11 Cd2 O22 91.08(9) . . ?
O11 Cd2 C12 113.50(9) . 1_556 ?
O11 Cd2 C16 26.70(8) . . ?
O18 Cd2 O5 94.78(8) 3_667 1_556 ?
O18 Cd2 O6 103.94(8) 3_667 1_556 ?
O18 Cd2 O10 88.04(8) 3_667 . ?
O18 Cd2 C12 99.28(9) 3_667 1_556 ?
O18 Cd2 C16 88.13(9) 3_667 . ?
O22 Cd2 O5 93.85(8) . 1_556 ?
O22 Cd2 O6 84.45(8) . 1_556 ?
O22 Cd2 O10 82.70(8) . . ?
O22 Cd2 O18 170.44(8) . 3_667 ?
O22 Cd2 C12 90.27(8) . 1_556 ?
O22 Cd2 C16 84.72(9) . . ?
C12 Cd2 C16 139.23(9) 1_556 . ?
O1 Cd3 O2 53.14(7) 1_656 1_656 ?
O1 Cd3 O9 67.93(7) 1_656 2_656 ?
O1 Cd3 O18 72.35(8) 1_656 4_575 ?
O2 Cd3 O9 119.36(7) 1_656 2_656 ?
O2 Cd3 O18 101.09(8) 1_656 4_575 ?
O16 Cd3 O1 142.95(8) . 1_656 ?
O16 Cd3 O2 92.08(8) . 1_656 ?
O16 Cd3 O9 137.42(7) . 2_656 ?
O16 Cd3 O18 134.39(8) . 4_575 ?
O17 Cd3 O1 98.03(8) 4_575 1_656 ?
O17 Cd3 O2 80.97(8) 4_575 1_656 ?
O17 Cd3 O9 123.39(7) 4_575 2_656 ?
O17 Cd3 O16 87.02(8) 4_575 . ?
O17 Cd3 O18 53.13(8) 4_575 4_575 ?
O17 Cd3 O21 156.39(8) 4_575 . ?
O18 Cd3 O9 70.66(7) 4_575 2_656 ?
O20 Cd3 O1 136.74(8) . 1_656 ?
O20 Cd3 O2 166.68(9) . 1_656 ?
O20 Cd3 O9 73.07(8) . 2_656 ?
O20 Cd3 O16 79.84(9) . . ?
O20 Cd3 O17 87.99(9) . 4_575 ?
O20 Cd3 O18 77.79(8) . 4_575 ?
O20 Cd3 O21 106.92(9) . . ?
O21 Cd3 O1 83.74(8) . 1_656 ?
O21 Cd3 O2 81.43(8) . 1_656 ?
O21 Cd3 O9 79.22(7) . 2_656 ?
O21 Cd3 O16 78.02(8) . . ?
O21 Cd3 O18 146.78(8) . 4_575 ?
Cd1 O1 Cd3 120.37(9) . 1_454 ?
C1 O1 Cd1 129.7(2) . . ?
C1 O1 Cd3 92.73(18) . 1_454 ?
C1 O2 Cd3 92.18(18) . 1_454 ?
C12 O5 Cd2 95.19(18) . 1_554 ?
Cd1 O6 Cd2 108.78(9) 2_544 1_554 ?
C12 O6 Cd1 144.9(2) . 2_544 ?
C12 O6 Cd2 88.38(18) . 1_554 ?
C15 O8 Cd1 106.88(18) . 2_545 ?
Cd2 O9 Cd3 104.77(8) . 2_646 ?
C15 O9 Cd2 124.98(18) . . ?
C15 O9 Cd3 130.20(18) . 2_646 ?
C16 O10 Cd2 82.08(17) . . ?
C16 O11 Cd2 100.53(18) . . ?
C27 O14 Cd1 90.45(18) . 2_646 ?
C27 O15 Cd1 90.12(18) . 2_646 ?
C28 O16 Cd3 150.6(2) . . ?
C30 O17 Cd3 98.02(19) . 4_576 ?
Cd2 O18 Cd3 103.21(8) 3_667 4_576 ?
C30 O18 Cd2 165.2(2) . 3_667 ?
C30 O18 Cd3 86.73(18) . 4_576 ?
C31 O19 Cd1 149.6(3) . . ?
Cd3 O20 H20A 112.4 . . ?
Cd3 O20 H20B 112.3 . . ?
H20A O20 H20B 106.2 . . ?
Cd3 O21 H21A 112.8 . . ?
Cd3 O21 H21B 112.5 . . ?
H21A O21 H21B 105.7 . . ?
Cd2 O22 H22A 113.7 . . ?
Cd2 O22 H22B 114.5 . . ?
H22A O22 H22B 104.2 . . ?
C2 N1 H1 120.2 . . ?
C3 N1 H1 120.2 . . ?
C3 N1 C2 119.6(3) . . ?
C10 N2 H2 119.5 . . ?
C10 N2 C11 121.0(3) . . ?
C11 N2 H2 119.5 . . ?
C13 N3 H3 119.9 . . ?
C13 N3 C14 120.2(2) . . ?
C14 N3 H3 119.9 . . ?
C17 N4 H4 121.2 . . ?
C18 N4 H4 121.2 . . ?
C18 N4 C17 117.6(3) . . ?
C25 N5 H5 119.1 . . ?
C25 N5 C26 121.9(3) . . ?
C26 N5 H5 119.1 . . ?
C28 N6 H6 118.3 . . ?
C28 N6 C29 123.4(3) . . ?
C29 N6 H6 118.3 . . ?
C31 N7 C32 120.7(3) . . ?
C31 N7 C33 120.9(3) . . ?
C32 N7 C33 118.4(4) . . ?
O1 C1 C2 116.5(3) . . ?
O2 C1 O1 121.5(3) . . ?
O2 C1 C2 121.8(3) . . ?
N1 C2 C1 113.8(3) . . ?
N1 C2 H2A 108.8 . . ?
N1 C2 H2B 108.8 . . ?
C1 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
O3 C3 N1 122.2(3) . . ?
O3 C3 C4 121.0(3) . . ?
N1 C3 C4 116.8(3) . . ?
C5 C4 C3 123.8(3) . . ?
C9 C4 C3 116.1(3) . . ?
C9 C4 C5 120.2(3) . . ?
C4 C5 H5A 120.2 . . ?
C4 C5 C6 119.6(3) . . ?
C6 C5 H5A 120.2 . . ?
C5 C6 C10 122.8(3) . . ?
C7 C6 C5 119.9(3) . . ?
C7 C6 C10 117.2(3) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.3(3) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C13 124.2(3) . . ?
C9 C8 C7 119.4(3) . . ?
C9 C8 C13 116.5(3) . . ?
C4 C9 C8 120.7(3) . . ?
C4 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
O4 C10 N2 122.5(3) . . ?
O4 C10 C6 120.8(3) . . ?
N2 C10 C6 116.6(3) . . ?
N2 C11 H11A 108.9 . . ?
N2 C11 H11B 108.9 . . ?
N2 C11 C12 113.3(2) . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
O5 C12 Cd2 57.80(15) . 1_554 ?
O5 C12 O6 121.7(3) . . ?
O5 C12 C11 120.1(3) . . ?
O6 C12 Cd2 64.02(16) . 1_554 ?
O6 C12 C11 118.2(3) . . ?
C11 C12 Cd2 175.6(2) . 1_554 ?
O7 C13 N3 122.9(3) . . ?
O7 C13 C8 120.5(3) . . ?
N3 C13 C8 116.6(2) . . ?
N3 C14 H14A 108.7 . . ?
N3 C14 H14B 108.7 . . ?
N3 C14 C15 114.2(2) . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
O8 C15 O9 123.0(3) . . ?
O8 C15 C14 121.0(3) . . ?
O9 C15 C14 116.0(3) . . ?
O10 C16 Cd2 70.78(16) . . ?
O10 C16 C17 118.4(3) . . ?
O11 C16 Cd2 52.77(15) . . ?
O11 C16 O10 123.1(3) . . ?
O11 C16 C17 118.4(3) . . ?
C17 C16 Cd2 167.8(2) . . ?
N4 C17 C16 112.6(2) . . ?
N4 C17 H17A 109.1 . . ?
N4 C17 H17B 109.1 . . ?
C16 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
O12 C18 N4 121.8(3) . . ?
O12 C18 C19 120.6(3) . . ?
N4 C18 C19 117.7(3) . . ?
C20 C19 C18 123.2(3) . . ?
C24 C19 C18 116.4(3) . . ?
C24 C19 C20 120.4(3) . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.5(3) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C28 118.0(3) . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 C28 122.0(3) . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C25 122.1(3) . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 C25 118.0(3) . . ?
C19 C24 C23 120.1(3) . . ?
C19 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
O13 C25 N5 122.9(3) . . ?
O13 C25 C23 121.3(3) . . ?
N5 C25 C23 115.8(3) . . ?
N5 C26 H26A 108.9 . . ?
N5 C26 H26B 108.9 . . ?
N5 C26 C27 113.2(3) . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
O14 C27 Cd1 61.12(16) . 2_646 ?
O14 C27 C26 120.4(3) . . ?
O15 C27 Cd1 61.61(16) . 2_646 ?
O15 C27 O14 122.7(3) . . ?
O15 C27 C26 116.9(3) . . ?
C26 C27 Cd1 178.4(2) . 2_646 ?
O16 C28 N6 123.8(3) . . ?
O16 C28 C21 119.6(3) . . ?
N6 C28 C21 116.6(3) . . ?
N6 C29 H29A 108.9 . . ?
N6 C29 H29B 108.9 . . ?
N6 C29 C30 113.4(3) . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
O17 C30 C29 116.5(3) . . ?
O18 C30 O17 122.0(3) . . ?
O18 C30 C29 121.4(3) . . ?
O19 C31 N7 125.3(4) . . ?
O19 C31 H31 117.4 . . ?
N7 C31 H31 117.4 . . ?
N7 C32 H32A 109.5 . . ?
N7 C32 H32B 109.5 . . ?
N7 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N7 C33 H33A 109.5 . . ?
N7 C33 H33B 109.5 . . ?
N7 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H29C O29 H29D 109.4 . . ?
H23A O23 H23B 109.5 . . ?
H24A O24 H24B 109.3 . . ?
H25A O25 H25B 109.5 . . ?
H26C O26 H26D 109.4 . . ?
H27A O27 H27B 109.6 . . ?
H28A O28 H28B 109.6 . . ?

_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 1812951'
_audit_update_record             
;
2017-12-21 deposited with the CCDC.
2018-03-12 downloaded from the CCDC.
;
_audit_creation_date             2017-12-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C72 H60 Cd3 N8 O19.85, 2(H2 O), 0.5(O), 2.35(C3 H7 N O)'
_chemical_formula_sum            'C79.05 H81.45 Cd3 N10.35 O24.70'
_chemical_formula_weight         1908.89
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.3062(3)
_cell_length_b                   20.1158(6)
_cell_length_c                   22.2589(7)
_cell_angle_alpha                101.9120(10)
_cell_angle_beta                 101.2140(10)
_cell_angle_gamma                98.7420(10)
_cell_volume                     3918.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.90
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.807
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_T_max  0.4293
_exptl_absorpt_correction_T_min  0.3740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0551 before and 0.0452 after correction. The Ratio of minimum to maximum transmission is 0.8712. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1940
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            68542
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.058
_diffrn_reflns_theta_min         1.592
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10666
_reflns_number_total             15470
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.239
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1126
_refine_ls_number_reflns         15470
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0504
_refine_ls_restrained_S_all      8.294
_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)+(0.0611P)²+8.4869P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1317
_refine_special_details          
;
Cadmium sites Cd2 and Cd3 were modelled as disordered across two 
positions (Cd2A and Cd3A, respectively) at 85:15 occupancy. Nearby
coordinating carboxylate groups were split only where a chemically
unreasonable geometry was present for a full occupancy residue, and
most bond lengths for PART 2 were restrained to sensible values
because of the low occupancy of the second component and presence
of heavy atoms nearby preventing these from convergence when 
freely refined. Coordinating DMF molecules were not modelled for 
PART 2 as these could not be reliably located from the Fourier
difference map; the solvation is described in the publication
and is better derived from supporting physical methods given the 
high levels of disorder and solvent-accessible volume. However,
hydrogen atoms for the lattice water molecule O25 were added to
the formula, as these could not be modelled realistically but the
presence of the oxygen atom was unequivocal. Two non-coordinating
DMF molecules wee modelled at partial occupancy either to avoid
clashes with the lower occupancy Cd contributors or to account
for overlap with a symmetry site.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Cd3A_$2-O8A
 2.2 with sigma of 0.01
 O8A-C33 = O8-C33
 1.3 with sigma of 0.01
 O17-C66
 1.25 with sigma of 0.01
 C66-C65
 1.5 with sigma of 0.01
 O18-C66
 1.3 with sigma of 0.01
 O18A-Cd2A_$2
 2.2 with sigma of 0.01
 O18A-C66
 1.255 with sigma of 0.01
 C77-C76
 2.45 with sigma of 0.02
 H24B-O23
 1.879 with sigma of 0.01
 C78-C77
 2.45 with sigma of 0.01
 C78-C76
 2.45 with sigma of 0.01
 O10A-C34 \\sim O10-C34 \\sim O11-C34 \\sim O11A-C34
 with sigma of 0.02
 Cd2A-O10A \\sim Cd2-O10
 with sigma of 0.02
 Cd1_$3-O8A \\sim Cd1_$3-O8
 with sigma of 0.01
 N10-C77 \\sim N10-C78
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
Uanis(O18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O17) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(O18) \\sim Ueq, Uanis(O18A) \\sim Ueq, Uanis(C66) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.01
Uanis(O10) = Uanis(O10A)
Uanis(O8A) = Uanis(O8)
Uanis(O18) = Uanis(O18A)
Uanis(C77) = Uanis(C78)
4. Others
 Fixed Sof: Cd2(0.85) Cd2A(0.15) Cd3(0.85) Cd3A(0.15) O8(0.85) O10(0.85)
 O10A(0.15) O11(0.85) O11A(0.15) O17(0.85) O18(0.85) O25(0.5) O20(0.85)
 N8(0.85) C70(0.85) H70(0.85) C71(0.85) H71A(0.85) H71B(0.85) H71C(0.85)
 C72(0.85) H72A(0.85) H72B(0.85) H72C(0.85) O22(0.5) N10(0.5) C76(0.5) H76(0.5)
 C77(0.5) H77A(0.5) H77B(0.5) H77C(0.5) C78(0.5) H78A(0.5) H78B(0.5) H78C(0.5)
 O8A(0.15) O18A(0.15)
5.a Free rotating group:
 O23(H23C,H23D), O24(H24A,H24B)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C23(H23A,H23B), C35(H35A,H35B), C56(H56A,H56B), C65(H65A,H65B)
5.c Me refined with riding coordinates:
 C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C80(H80A,H80B,H80C), C81(H81A,H81B,
 H81C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C74(H74A,H74B,H74C), C75(H75A,
 H75B,H75C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C)
5.d Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), N4(H4), N5(H5), N6(H6), C4(H4A), C5(H5A), C7(H7),
 C8(H8), C11(H11), C13(H13), C15(H15), C18(H18), C19(H19), C21(H21), C22(H22),
 C27(H27), C28(H28), C30(H30), C31(H31), C37(H37), C38(H38), C40(H40), C41(H41),
  C44(H44), C46(H46), C48(H48), C51(H51), C52(H52), C54(H54), C55(H55),
 C60(H60), C61(H61), C63(H63), C64(H64), C67(H67), C79(H79), C70(H70), C73(H73),
  C76(H76)
;
_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 0.70181(4) 0.85985(2) 1.23478(2) 0.02345(11) Uani 1 1 d D . . . .
Cd2 Cd -0.36288(6) 0.19993(3) 0.71890(3) 0.01645(12) Uani 0.85 1 d D . P A 1
Cd2A Cd -0.3344(4) 0.20561(19) 0.7527(2) 0.0395(9) Uani 0.15 1 d D . P A 2
Cd3 Cd 0.00313(5) 0.21380(2) 0.83177(2) 0.02118(12) Uani 0.85 1 d . . P A 1
Cd3A Cd 0.8718(4) 0.75603(15) 1.16310(17) 0.0436(8) Uani 0.15 1 d D . P B 2
O1 O -0.6786(5) 0.2526(2) 0.7811(2) 0.0524(13) Uani 1 1 d . . . . .
O2 O -0.4775(4) 0.28686(18) 0.7480(2) 0.0385(10) Uani 1 1 d . . . . .
O3 O -0.1912(4) 0.5587(2) 0.63704(18) 0.0393(10) Uani 1 1 d . . . . .
O4 O 0.2979(4) 0.7943(2) 0.6095(2) 0.0440(11) Uani 1 1 d . . . . .
O5 O 0.2163(4) 0.8736(2) 0.31225(18) 0.0334(9) Uani 1 1 d . . . . .
O6 O -0.0285(4) 0.85183(18) 0.26212(16) 0.0283(8) Uani 1 1 d . . . . .
O7 O 0.3852(4) 0.69600(16) 0.85215(15) 0.0213(8) Uani 1 1 d . . . . .
O8 O 0.7986(5) 0.8380(2) 1.14135(18) 0.0274(13) Uani 0.85 1 d D . P B 1
O9 O 0.7563(4) 0.94131(18) 1.17647(16) 0.0261(8) Uani 1 1 d . . . . .
O10 O -0.1552(5) 0.2687(2) 0.7798(2) 0.0284(11) Uani 0.85 1 d D . P A 1
O10A O -0.148(3) 0.2897(13) 0.8055(10) 0.0284(11) Uani 0.15 1 d D . P A 2
O11 O 0.0704(5) 0.3304(3) 0.8151(3) 0.0343(12) Uani 0.85 1 d D . P A 1
O11A O 0.064(2) 0.3094(15) 0.7698(17) 0.042(7) Uani 0.15 1 d D . P A 2
O12 O 0.3524(4) 0.58196(18) 0.63430(16) 0.0296(9) Uani 1 1 d . . . . .
O13 O 0.8513(4) 0.8330(2) 0.64241(17) 0.0306(9) Uani 1 1 d . . . . .
O14 O 0.6038(4) 0.86183(18) 0.32768(16) 0.0286(9) Uani 1 1 d . . . . .
O15 O 0.7200(4) 0.96006(19) 0.31768(16) 0.0275(8) Uani 1 1 d . . . . .
O16 O 0.9014(4) 0.68994(17) 0.86123(15) 0.0213(8) Uani 1 1 d . . . . .
O17 O 1.2019(4) 0.8564(2) 1.15595(18) 0.0239(9) Uani 0.85 1 d D U P C .
O18 O 1.4294(5) 0.8518(2) 1.20567(17) 0.0251(10) Uani 0.85 1 d D U P C 1
O19 O 0.0326(6) 0.2677(3) 0.9336(2) 0.0608(14) Uani 1 1 d . . . . .
O26 O -0.3553(4) 0.2428(2) 0.63353(18) 0.0337(9) Uani 1 1 d . . . . .
N1 N -0.1630(4) 0.5744(2) 0.74333(19) 0.0206(9) Uani 1 1 d . . . . .
H1 H -0.1076 0.6002 0.7798 0.025 Uiso 1 1 calc R . . . .
N2 N 0.0582(5) 0.7541(3) 0.5581(2) 0.0397(13) Uani 1 1 d . . . . .
H2 H -0.0226 0.7233 0.5550 0.048 Uiso 1 1 calc R . . . .
N3 N 0.4131(5) 0.8113(2) 0.85440(18) 0.0193(9) Uani 1 1 d . . . . .
H3 H 0.3809 0.8416 0.8344 0.023 Uiso 1 1 calc R . . . .
N4 N 0.3626(4) 0.5872(2) 0.73826(19) 0.0191(9) Uani 1 1 d . . . . .
H4 H 0.4137 0.6103 0.7764 0.023 Uiso 1 1 calc R . . . .
N5 N 0.6025(4) 0.8208(2) 0.60019(18) 0.0178(9) Uani 1 1 d . . . . .
H5 H 0.5128 0.8036 0.6038 0.021 Uiso 1 1 calc R . . . .
N6 N 0.9574(4) 0.8075(2) 0.87356(18) 0.0193(9) Uani 1 1 d . . . . .
H6 H 0.9337 0.8413 0.8565 0.023 Uiso 1 1 calc R . . . .
N7 N -0.0643(8) 0.3581(4) 0.9819(3) 0.073(2) Uani 1 1 d . . . . .
N11 N -0.4817(6) 0.2939(3) 0.5641(2) 0.0398(12) Uani 1 1 d . . . . .
C1 C -0.5889(6) 0.2969(3) 0.7671(3) 0.0305(13) Uani 1 1 d . . . . .
C2 C -0.6254(7) 0.3690(3) 0.7729(4) 0.052(2) Uani 1 1 d . . . . .
H2A H -0.7187 0.3657 0.7412 0.063 Uiso 1 1 calc R . . . .
H2B H -0.6446 0.3851 0.8152 0.063 Uiso 1 1 calc R . . . .
C3 C -0.5045(6) 0.4227(3) 0.7638(3) 0.0363(15) Uani 1 1 d . . . . .
C4 C -0.4913(6) 0.4291(3) 0.7047(3) 0.0371(15) Uani 1 1 d . . . . .
H4A H -0.5609 0.3989 0.6690 0.044 Uiso 1 1 calc R . . . .
C5 C -0.3808(6) 0.4775(3) 0.6949(3) 0.0303(13) Uani 1 1 d . . . . .
H5A H -0.3748 0.4799 0.6533 0.036 Uiso 1 1 calc R . . . .
C6 C -0.2788(6) 0.5225(2) 0.7470(3) 0.0239(11) Uani 1 1 d . . . . .
C7 C -0.2909(6) 0.5174(3) 0.8069(3) 0.0293(13) Uani 1 1 d . . . . .
H7 H -0.2221 0.5479 0.8427 0.035 Uiso 1 1 calc R . . . .
C8 C -0.4036(7) 0.4675(3) 0.8154(3) 0.0377(15) Uani 1 1 d . . . . .
H8 H -0.4104 0.4646 0.8568 0.045 Uiso 1 1 calc R . . . .
C9 C -0.1255(6) 0.5901(3) 0.6915(2) 0.0243(11) Uani 1 1 d . . . . .
C10 C 0.0053(5) 0.6493(2) 0.7037(2) 0.0212(11) Uani 1 1 d . . . . .
C11 C 0.0235(6) 0.6790(3) 0.6537(2) 0.0235(11) Uani 1 1 d . . . . .
H11 H -0.0479 0.6629 0.6144 0.028 Uiso 1 1 calc R . . . .
C12 C 0.1449(6) 0.7319(3) 0.6607(2) 0.0210(11) Uani 1 1 d . . . . .
C13 C 0.2480(5) 0.7559(3) 0.7182(2) 0.0195(10) Uani 1 1 d . . . . .
H13 H 0.3303 0.7925 0.7233 0.023 Uiso 1 1 calc R . . . .
C14 C 0.2318(5) 0.7269(2) 0.7686(2) 0.0190(10) Uani 1 1 d . . . . .
C15 C 0.1106(5) 0.6731(2) 0.7610(2) 0.0178(10) Uani 1 1 d . . . . .
H15 H 0.0999 0.6526 0.7951 0.021 Uiso 1 1 calc R . . . .
C16 C 0.1735(6) 0.7630(3) 0.6073(2) 0.0230(11) Uani 1 1 d . . . . .
C17 C 0.0589(6) 0.7918(3) 0.5103(3) 0.0306(13) Uani 1 1 d . . . . .
C18 C 0.0065(6) 0.7587(3) 0.4474(3) 0.0349(14) Uani 1 1 d . . . . .
H18 H -0.0257 0.7097 0.4350 0.042 Uiso 1 1 calc R . . . .
C19 C 0.0007(6) 0.7973(3) 0.4018(3) 0.0330(13) Uani 1 1 d . . . . .
H19 H -0.0381 0.7743 0.3586 0.040 Uiso 1 1 calc R . . . .
C20 C 0.0507(5) 0.8684(3) 0.4188(2) 0.0254(12) Uani 1 1 d . . . . .
C21 C 0.1023(6) 0.9000(3) 0.4821(2) 0.0291(13) Uani 1 1 d . . . . .
H21 H 0.1357 0.9489 0.4947 0.035 Uiso 1 1 calc R . . . .
C22 C 0.1069(6) 0.8628(3) 0.5277(3) 0.0319(13) Uani 1 1 d . . . . .
H22 H 0.1430 0.8861 0.5710 0.038 Uiso 1 1 calc R . . . .
C23 C 0.0473(7) 0.9129(3) 0.3709(2) 0.0316(13) Uani 1 1 d . . . . .
H23A H -0.0529 0.9246 0.3612 0.038 Uiso 1 1 calc R . . . .
H23B H 0.1213 0.9569 0.3897 0.038 Uiso 1 1 calc R . . . .
C24 C 0.0817(6) 0.8768(3) 0.3106(2) 0.0260(12) Uani 1 1 d . . . . .
C25 C 0.3499(5) 0.7434(2) 0.8288(2) 0.0192(11) Uani 1 1 d . . . . .
C26 C 0.5263(5) 0.8374(2) 0.9105(2) 0.0195(11) Uani 1 1 d . . . . .
C27 C 0.5358(6) 0.9052(3) 0.9440(2) 0.0260(12) Uani 1 1 d . . . . .
H27 H 0.4678 0.9321 0.9289 0.031 Uiso 1 1 calc R . . . .
C28 C 0.6448(6) 0.9333(3) 0.9994(2) 0.0256(12) Uani 1 1 d . . . . .
H28 H 0.6504 0.9796 1.0218 0.031 Uiso 1 1 calc R . . . .
C29 C 0.7454(6) 0.8959(3) 1.0229(2) 0.0221(11) Uani 1 1 d . . . . .
C30 C 0.7361(6) 0.8284(3) 0.9887(2) 0.0228(11) Uani 1 1 d . . . . .
H30 H 0.8047 0.8018 1.0038 0.027 Uiso 1 1 calc R . . . .
C31 C 0.6280(6) 0.7994(3) 0.9330(2) 0.0216(11) Uani 1 1 d . . . . .
H31 H 0.6237 0.7534 0.9102 0.026 Uiso 1 1 calc R . . . .
C32 C 0.8618(6) 0.9262(3) 1.0851(2) 0.0284(13) Uani 1 1 d . . . . .
C33 C 0.8026(6) 0.9009(2) 1.1373(2) 0.0246(12) Uani 1 1 d D . . . .
C34 C -0.0583(5) 0.3222(3) 0.7813(3) 0.0259(12) Uani 1 1 d D . . . .
C35 C -0.1117(6) 0.3734(3) 0.7464(3) 0.0288(12) Uani 1 1 d . . . . .
H35A H -0.1834 0.3952 0.7674 0.035 Uiso 1 1 calc R . . . .
H35B H -0.1664 0.3481 0.7030 0.035 Uiso 1 1 calc R . . . .
C36 C 0.0101(5) 0.4296(2) 0.7427(2) 0.0218(11) Uani 1 1 d . . . . .
C37 C 0.0430(6) 0.4354(3) 0.6856(3) 0.0312(13) Uani 1 1 d . . . . .
H37 H -0.0136 0.4029 0.6481 0.037 Uiso 1 1 calc R . . . .
C38 C 0.1557(6) 0.4871(2) 0.6812(2) 0.0228(11) Uani 1 1 d . . . . .
H38 H 0.1722 0.4910 0.6412 0.027 Uiso 1 1 calc R . . . .
C39 C 0.2436(5) 0.5327(2) 0.7362(2) 0.0189(10) Uani 1 1 d . . . . .
C40 C 0.2138(6) 0.5269(2) 0.7939(2) 0.0217(11) Uani 1 1 d . . . . .
H40 H 0.2735 0.5580 0.8317 0.026 Uiso 1 1 calc R . . . .
C41 C 0.0985(6) 0.4765(3) 0.7972(3) 0.0246(11) Uani 1 1 d . . . . .
H41 H 0.0793 0.4738 0.8372 0.030 Uiso 1 1 calc R . . . .
C42 C 0.4084(5) 0.6086(2) 0.6904(2) 0.0190(10) Uani 1 1 d . . . . .
C43 C 0.5387(5) 0.6697(2) 0.7108(2) 0.0172(10) Uani 1 1 d . . . . .
C44 C 0.5604(5) 0.7110(2) 0.6691(2) 0.0181(10) Uani 1 1 d . . . . .
H44 H 0.4901 0.7023 0.6299 0.022 Uiso 1 1 calc R . . . .
C45 C 0.6840(5) 0.7650(2) 0.6844(2) 0.0170(10) Uani 1 1 d . . . . .
C46 C 0.7880(5) 0.7769(2) 0.7418(2) 0.0169(10) Uani 1 1 d . . . . .
H46 H 0.8740 0.8129 0.7519 0.020 Uiso 1 1 calc R . . . .
C47 C 0.7668(5) 0.7367(2) 0.7841(2) 0.0175(10) Uani 1 1 d . . . . .
C48 C 0.6413(5) 0.6825(2) 0.7683(2) 0.0153(10) Uani 1 1 d . . . . .
H48 H 0.6264 0.6544 0.7969 0.018 Uiso 1 1 calc R . . . .
C49 C 0.7199(6) 0.8093(3) 0.6406(2) 0.0207(11) Uani 1 1 d . . . . .
C50 C 0.6088(5) 0.8578(2) 0.5526(2) 0.0185(10) Uani 1 1 d . . . . .
C51 C 0.4747(5) 0.8715(3) 0.5225(2) 0.0200(11) Uani 1 1 d . . . . .
H51 H 0.3853 0.8578 0.5352 0.024 Uiso 1 1 calc R . . . .
C52 C 0.4715(5) 0.9050(2) 0.4742(2) 0.0192(10) Uani 1 1 d . . . . .
H52 H 0.3787 0.9134 0.4538 0.023 Uiso 1 1 calc R . . . .
C53 C 0.5971(5) 0.9265(2) 0.4546(2) 0.0166(10) Uani 1 1 d . . . . .
C54 C 0.7294(6) 0.9114(3) 0.4836(2) 0.0256(12) Uani 1 1 d . . . . .
H54 H 0.8174 0.9244 0.4696 0.031 Uiso 1 1 calc R . . . .
C55 C 0.7379(6) 0.8779(3) 0.5326(2) 0.0258(12) Uani 1 1 d . . . . .
H55 H 0.8307 0.8689 0.5522 0.031 Uiso 1 1 calc R . . . .
C56 C 0.5922(6) 0.9641(3) 0.4017(2) 0.0195(10) Uani 1 1 d . . . . .
H56A H 0.4886 0.9702 0.3873 0.023 Uiso 1 1 calc R . . . .
H56B H 0.6567 1.0108 0.4187 0.023 Uiso 1 1 calc R . . . .
C57 C 0.6420(6) 0.9273(2) 0.3460(2) 0.0199(11) Uani 1 1 d . . . . .
C58 C 0.8824(5) 0.7427(2) 0.8436(2) 0.0174(10) Uani 1 1 d . . . . .
C59 C 1.0708(5) 0.8262(2) 0.9300(2) 0.0189(10) Uani 1 1 d . . . . .
C60 C 1.1678(6) 0.7829(3) 0.9458(2) 0.0238(11) Uani 1 1 d . . . . .
H60 H 1.1601 0.7392 0.9179 0.029 Uiso 1 1 calc R . . . .
C61 C 1.2760(6) 0.8037(3) 1.0023(2) 0.0271(12) Uani 1 1 d . . . . .
H61 H 1.3426 0.7742 1.0128 0.033 Uiso 1 1 calc R . . . .
C62 C 1.2873(6) 0.8679(3) 1.0439(2) 0.0258(12) Uani 1 1 d . . . . .
C63 C 1.1938(6) 0.9114(3) 1.0273(2) 0.0259(12) Uani 1 1 d . . . . .
H63 H 1.2024 0.9555 1.0548 0.031 Uiso 1 1 calc R . . . .
C64 C 1.0862(6) 0.8906(3) 0.9702(2) 0.0235(11) Uani 1 1 d . . . . .
H64 H 1.0229 0.9210 0.9588 0.028 Uiso 1 1 calc R . . . .
C65 C 1.4001(6) 0.8864(3) 1.1068(2) 0.0344(14) Uani 1 1 d D . . . .
H65A H 1.4880 0.8655 1.1014 0.041 Uiso 1 1 calc R . . . .
H65B H 1.4347 0.9373 1.1203 0.041 Uiso 1 1 calc R . . . .
C66 C 1.3381(6) 0.8618(3) 1.1583(2) 0.0308(13) Uani 1 1 d D U . . .
C67 C 0.0260(9) 0.3129(4) 0.9855(4) 0.062(2) Uani 1 1 d . . . . .
H67 H 0.0860 0.3129 1.0253 0.075 Uiso 1 1 calc R . . . .
C68 C -0.1612(12) 0.3660(6) 0.9228(4) 0.110(4) Uani 1 1 d . . . . .
H68A H -0.2162 0.4030 0.9335 0.165 Uiso 1 1 calc R . . . .
H68B H -0.0987 0.3780 0.8944 0.165 Uiso 1 1 calc R . . . .
H68C H -0.2322 0.3224 0.9020 0.165 Uiso 1 1 calc R . . . .
C69 C -0.0660(15) 0.4076(6) 1.0398(4) 0.113(4) Uani 1 1 d . . . . .
H69A H -0.1371 0.4373 1.0300 0.170 Uiso 1 1 calc R . . . .
H69B H -0.0963 0.3824 1.0700 0.170 Uiso 1 1 calc R . . . .
H69C H 0.0342 0.4363 1.0582 0.170 Uiso 1 1 calc R . . . .
C79 C -0.4746(7) 0.2564(3) 0.6062(3) 0.0359(14) Uani 1 1 d . . . . .
H79 H -0.5648 0.2387 0.6165 0.043 Uiso 1 1 calc R . . . .
C80 C -0.6240(8) 0.3102(4) 0.5354(3) 0.0574(19) Uani 1 1 d . . . . .
H80A H -0.6073 0.3383 0.5054 0.086 Uiso 1 1 calc R . . . .
H80B H -0.6954 0.2670 0.5132 0.086 Uiso 1 1 calc R . . . .
H80C H -0.6641 0.3360 0.5685 0.086 Uiso 1 1 calc R . . . .
C81 C -0.3493(8) 0.3240(4) 0.5460(3) 0.0539(19) Uani 1 1 d . . . . .
H81A H -0.3780 0.3498 0.5143 0.081 Uiso 1 1 calc R . . . .
H81B H -0.2793 0.3555 0.5833 0.081 Uiso 1 1 calc R . . . .
H81C H -0.3011 0.2870 0.5283 0.081 Uiso 1 1 calc R . . . .
O23 O 0.1496(5) 0.9061(2) 0.6903(2) 0.0398(10) Uani 1 1 d D . . . .
H23C H 0.1856 0.9470 0.6864 0.060 Uiso 1 1 d G . . . .
H23D H 0.0534 0.8959 0.6747 0.060 Uiso 1 1 d G . . . .
O25 O 0.5284(10) 0.5667(4) 0.5420(5) 0.052(3) Uani 0.5 1 d . . P D -1
O20 O 0.7207(10) 0.5184(4) 0.9935(5) 0.106(3) Uani 0.85 1 d . . P E 1
N8 N 0.6191(8) 0.6142(4) 1.0171(3) 0.0582(19) Uani 0.85 1 d . . P E 1
C70 C 0.7042(12) 0.5688(6) 1.0317(6) 0.080(3) Uani 0.85 1 d . . P E 1
H70 H 0.7550 0.5761 1.0746 0.096 Uiso 0.85 1 calc R . P E 1
C71 C 0.5263(13) 0.6042(6) 0.9539(5) 0.092(4) Uani 0.85 1 d . . P E 1
H71A H 0.4733 0.6426 0.9528 0.138 Uiso 0.85 1 calc R . P E 1
H71B H 0.5895 0.6028 0.9234 0.138 Uiso 0.85 1 calc R . P E 1
H71C H 0.4535 0.5604 0.9430 0.138 Uiso 0.85 1 calc R . P E 1
C72 C 0.6138(14) 0.6720(5) 1.0656(5) 0.082(3) Uani 0.85 1 d . . P E 1
H72A H 0.5477 0.7001 1.0478 0.123 Uiso 0.85 1 calc R . P E 1
H72B H 0.5755 0.6552 1.0989 0.123 Uiso 0.85 1 calc R . P E 1
H72C H 0.7146 0.7002 1.0835 0.123 Uiso 0.85 1 calc R . P E 1
O24 O 0.2826(6) 0.9179(2) 0.8128(2) 0.0483(12) Uani 1 1 d . . . . .
H24A H 0.2835 0.9616 0.8273 0.072 Uiso 1 1 d G . . . .
H24B H 0.2308 0.9043 0.7740 0.072 Uiso 1 1 d DG . . . .
O21 O 0.8394(5) 0.9240(2) 0.85061(19) 0.0411(11) Uani 1 1 d . . . . .
N9 N 0.7194(5) 0.9567(2) 0.7669(2) 0.0258(10) Uani 1 1 d . . . . .
C73 C 0.7234(7) 0.9292(3) 0.8160(3) 0.0336(13) Uani 1 1 d . . . . .
H73 H 0.6310 0.9125 0.8252 0.040 Uiso 1 1 calc R . . . .
C74 C 0.8543(8) 0.9856(4) 0.7521(3) 0.0538(19) Uani 1 1 d . . . . .
H74A H 0.8300 1.0034 0.7144 0.081 Uiso 1 1 calc R . . . .
H74B H 0.9125 1.0235 0.7877 0.081 Uiso 1 1 calc R . . . .
H74C H 0.9131 0.9496 0.7441 0.081 Uiso 1 1 calc R . . . .
C75 C 0.5783(8) 0.9664(4) 0.7311(3) 0.055(2) Uani 1 1 d . . . . .
H75A H 0.5967 0.9873 0.6966 0.082 Uiso 1 1 calc R . . . .
H75B H 0.5098 0.9214 0.7137 0.082 Uiso 1 1 calc R . . . .
H75C H 0.5335 0.9970 0.7591 0.082 Uiso 1 1 calc R . . . .
O22 O 0.1263(11) 0.3824(4) 0.5024(4) 0.048(2) Uani 0.5 1 d . . P F .
N10 N 0.0539(12) 0.4850(5) 0.5061(5) 0.042(3) Uani 0.5 1 d D . P F -1
C76 C 0.1494(15) 0.4417(7) 0.5035(6) 0.045(3) Uani 0.5 1 d D . P . .
H76 H 0.2481 0.4613 0.5024 0.054 Uiso 0.5 1 calc R . P F .
C77 C 0.090(4) 0.556(2) 0.502(5) 0.069(9) Uani 0.5 1 d D . P F -1
H77A H 0.0030 0.5776 0.5047 0.104 Uiso 0.5 1 calc R . P F -1
H77B H 0.1749 0.5814 0.5363 0.104 Uiso 0.5 1 calc R . P F -1
H77C H 0.1151 0.5569 0.4612 0.104 Uiso 0.5 1 calc R . P F -1
C78 C -0.104(4) 0.460(2) 0.507(5) 0.069(9) Uani 0.5 1 d D . P F -1
H78A H -0.1569 0.4983 0.5085 0.104 Uiso 0.5 1 calc R . P F -1
H78B H -0.1515 0.4236 0.4679 0.104 Uiso 0.5 1 calc R . P F -1
H78C H -0.1071 0.4406 0.5434 0.104 Uiso 0.5 1 calc R . P F -1
O8A O 0.8076(17) 0.8336(5) 1.1236(15) 0.0274(13) Uani 0.15 1 d D . P B 2
O18A O 1.4514(15) 0.8440(15) 1.1861(11) 0.0251(10) Uani 0.15 1 d D U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 Cd3A 3.165(3) . ?
Cd1 O1 2.187(4) 2_567 ?
Cd1 O6 2.503(4) 1_656 ?
Cd1 O8 2.408(4) . ?
Cd1 O9 2.347(3) . ?
Cd1 O14 2.413(4) 1_556 ?
Cd1 O15 2.395(4) 1_556 ?
Cd1 O18 2.463(5) 1_455 ?
Cd1 C33 2.751(5) . ?
Cd1 O18A 2.315(15) 1_455 ?
Cd2 O2 2.232(4) . ?
Cd2 O5 2.255(4) 2_566 ?
Cd2 O10 2.209(4) . ?
Cd2 O14 2.316(4) 2_566 ?
Cd2 O18 2.284(4) 2_667 ?
Cd2 O26 2.252(4) . ?
Cd2A O2 2.266(5) . ?
Cd2A O5 2.456(6) 2_566 ?
Cd2A O10A 2.181(17) . ?
Cd2A C66 2.624(6) 2_667 ?
Cd2A O18A 2.202(10) 2_667 ?
Cd3 O6 2.305(4) 2_566 ?
Cd3 O8 2.294(5) 2_667 ?
Cd3 O10 2.255(5) . ?
Cd3 O11 2.456(5) . ?
Cd3 O17 2.291(4) 2_667 ?
Cd3 O19 2.246(5) . ?
Cd3 C34 2.737(5) . ?
Cd3A O1 2.381(5) 2_567 ?
Cd3A O6 2.518(5) 1_656 ?
Cd3A O11A 2.24(3) 2_667 ?
Cd3A O19 2.471(6) 2_667 ?
Cd3A O8A 2.05(2) . ?
O1 Cd1 2.187(4) 2_567 ?
O1 Cd3A 2.381(5) 2_567 ?
O1 C1 1.255(6) . ?
O2 C1 1.223(6) . ?
O3 C9 1.232(6) . ?
O4 C16 1.219(6) . ?
O5 Cd2 2.255(4) 2_566 ?
O5 Cd2A 2.456(6) 2_566 ?
O5 C24 1.258(6) . ?
O6 Cd1 2.503(4) 1_454 ?
O6 Cd3 2.305(4) 2_566 ?
O6 Cd3A 2.518(5) 1_454 ?
O6 C24 1.288(6) . ?
O7 C25 1.233(6) . ?
O8 Cd3 2.294(5) 2_667 ?
O8 C33 1.283(6) . ?
O9 C33 1.252(6) . ?
O10 C34 1.287(6) . ?
O10A C34 1.252(15) . ?
O11 C34 1.253(6) . ?
O11A Cd3A 2.24(3) 2_667 ?
O11A C34 1.267(15) . ?
O12 C42 1.226(6) . ?
O13 C49 1.233(6) . ?
O14 Cd1 2.412(4) 1_554 ?
O14 Cd2 2.316(4) 2_566 ?
O14 C57 1.268(6) . ?
O15 Cd1 2.395(4) 1_554 ?
O15 C57 1.251(6) . ?
O16 C58 1.230(6) . ?
O17 Cd3 2.291(4) 2_667 ?
O17 C66 1.246(6) . ?
O18 Cd1 2.463(5) 1_655 ?
O18 Cd2 2.284(4) 2_667 ?
O18 C66 1.289(6) . ?
O19 Cd3A 2.471(6) 2_667 ?
O19 C67 1.333(9) . ?
O26 C79 1.255(7) . ?
N1 H1 0.8800 . ?
N1 C6 1.410(6) . ?
N1 C9 1.352(6) . ?
N2 H2 0.8800 . ?
N2 C16 1.336(7) . ?
N2 C17 1.430(7) . ?
N3 H3 0.8800 . ?
N3 C25 1.356(6) . ?
N3 C26 1.413(6) . ?
N4 H4 0.8800 . ?
N4 C39 1.422(6) . ?
N4 C42 1.345(6) . ?
N5 H5 0.8800 . ?
N5 C49 1.356(6) . ?
N5 C50 1.418(6) . ?
N6 H6 0.8800 . ?
N6 C58 1.348(6) . ?
N6 C59 1.415(6) . ?
N7 C67 1.333(9) . ?
N7 C68 1.495(10) . ?
N7 C69 1.461(11) . ?
N11 C79 1.319(8) . ?
N11 C80 1.468(8) . ?
N11 C81 1.454(8) . ?
C1 C2 1.526(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.511(7) . ?
C3 C4 1.373(9) . ?
C3 C8 1.381(9) . ?
C4 H4A 0.9500 . ?
C4 C5 1.387(8) . ?
C5 H5A 0.9500 . ?
C5 C6 1.394(7) . ?
C6 C7 1.381(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.407(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.507(7) . ?
C10 C11 1.392(7) . ?
C10 C15 1.392(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(7) . ?
C12 C13 1.386(7) . ?
C12 C16 1.500(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(7) . ?
C14 C15 1.397(7) . ?
C14 C25 1.498(7) . ?
C15 H15 0.9500 . ?
C17 C18 1.376(8) . ?
C17 C22 1.378(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.397(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(8) . ?
C20 C21 1.376(7) . ?
C20 C23 1.527(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(8) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.505(7) . ?
C26 C27 1.393(7) . ?
C26 C31 1.387(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.379(8) . ?
C29 C30 1.393(7) . ?
C29 C32 1.526(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.522(7) . ?
C33 O8A 1.335(10) . ?
C34 C35 1.497(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.503(7) . ?
C36 C37 1.385(8) . ?
C36 C41 1.394(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.393(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.388(7) . ?
C39 C40 1.390(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.384(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.514(6) . ?
C43 C44 1.388(7) . ?
C43 C48 1.389(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.390(7) . ?
C45 C46 1.396(7) . ?
C45 C49 1.500(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.385(7) . ?
C47 C48 1.405(6) . ?
C47 C58 1.504(6) . ?
C48 H48 0.9500 . ?
C50 C51 1.393(7) . ?
C50 C55 1.393(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.379(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.366(7) . ?
C53 C54 1.381(7) . ?
C53 C56 1.523(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.392(7) . ?
C55 H55 0.9500 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.498(7) . ?
C59 C60 1.393(7) . ?
C59 C64 1.383(7) . ?
C60 H60 0.9500 . ?
C60 C61 1.390(7) . ?
C61 H61 0.9500 . ?
C61 C62 1.402(8) . ?
C62 C63 1.377(8) . ?
C62 C65 1.517(7) . ?
C63 H63 0.9500 . ?
C63 C64 1.398(7) . ?
C64 H64 0.9500 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.515(6) . ?
C66 Cd2A 2.624(6) 2_667 ?
C66 O18A 1.254(10) . ?
C67 H67 0.9500 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C79 H79 0.9500 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
O23 H23C 0.8696 . ?
O23 H23D 0.8702 . ?
O20 C70 1.231(13) . ?
N8 C70 1.346(12) . ?
N8 C71 1.456(11) . ?
N8 C72 1.428(11) . ?
C70 H70 0.9500 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
O24 H24A 0.8705 . ?
O24 H24B 0.8689 . ?
O21 C73 1.231(7) . ?
N9 C73 1.320(7) . ?
N9 C74 1.428(8) . ?
N9 C75 1.460(7) . ?
C73 H73 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
O22 C76 1.174(15) . ?
N10 C76 1.336(16) . ?
N10 C77 1.44(3) . ?
N10 C78 1.48(2) . ?
C76 H76 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
O18A Cd1 2.315(14) 1_655 ?
O18A Cd2A 2.202(10) 2_667 ?

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 Cd3A 48.72(11) 2_567 . ?
O1 Cd1 O6 80.14(15) 2_567 1_656 ?
O1 Cd1 O8 81.28(15) 2_567 . ?
O1 Cd1 O9 135.13(15) 2_567 . ?
O1 Cd1 O14 89.37(14) 2_567 1_556 ?
O1 Cd1 O15 140.24(16) 2_567 1_556 ?
O1 Cd1 O18 92.69(16) 2_567 1_455 ?
O1 Cd1 C33 108.78(16) 2_567 . ?
O1 Cd1 O18A 89.3(7) 2_567 1_455 ?
O6 Cd1 Cd3A 51.13(10) 1_656 . ?
O6 Cd1 C33 78.44(14) 1_656 . ?
O8 Cd1 O6 69.11(14) . 1_656 ?
O8 Cd1 O14 170.60(13) . 1_556 ?
O8 Cd1 O18 110.23(14) . 1_455 ?
O8 Cd1 C33 27.78(14) . . ?
O9 Cd1 Cd3A 91.90(10) . . ?
O9 Cd1 O6 90.68(12) . 1_656 ?
O9 Cd1 O8 54.72(13) . . ?
O9 Cd1 O14 134.66(12) . 1_556 ?
O9 Cd1 O15 84.14(12) . 1_556 ?
O9 Cd1 O18 94.62(14) . 1_455 ?
O9 Cd1 C33 26.96(13) . . ?
O14 Cd1 Cd3A 132.29(10) 1_556 . ?
O14 Cd1 O6 108.46(12) 1_556 1_656 ?
O14 Cd1 O18 70.97(13) 1_556 1_455 ?
O14 Cd1 C33 161.62(14) 1_556 . ?
O15 Cd1 Cd3A 147.20(11) 1_556 . ?
O15 Cd1 O6 96.27(12) 1_556 1_656 ?
O15 Cd1 O8 134.69(12) 1_556 . ?
O15 Cd1 O14 53.91(12) 1_556 1_556 ?
O15 Cd1 O18 89.10(13) 1_556 1_455 ?
O15 Cd1 C33 109.19(13) 1_556 . ?
O18 Cd1 O6 172.83(13) 1_455 1_656 ?
O18 Cd1 C33 104.32(14) 1_455 . ?
C33 Cd1 Cd3A 65.48(12) . . ?
O18A Cd1 Cd3A 113.4(8) 1_455 . ?
O18A Cd1 O6 164.5(7) 1_455 1_656 ?
O18A Cd1 O9 88.9(3) 1_455 . ?
O18A Cd1 O14 82.5(4) 1_455 1_556 ?
O18A Cd1 O15 99.1(8) 1_455 1_556 ?
O18A Cd1 C33 94.5(3) 1_455 . ?
O2 Cd2 O5 170.13(14) . 2_566 ?
O2 Cd2 O14 83.91(14) . 2_566 ?
O2 Cd2 O18 91.31(15) . 2_667 ?
O2 Cd2 O26 84.41(15) . . ?
O5 Cd2 O14 104.08(14) 2_566 2_566 ?
O5 Cd2 O18 96.22(15) 2_566 2_667 ?
O10 Cd2 O2 86.39(16) . . ?
O10 Cd2 O5 86.42(16) . 2_566 ?
O10 Cd2 O14 167.58(15) . 2_566 ?
O10 Cd2 O18 96.58(16) . 2_667 ?
O10 Cd2 O26 96.01(15) . . ?
O18 Cd2 O14 75.95(14) 2_667 2_566 ?
O26 Cd2 O5 89.63(14) . 2_566 ?
O26 Cd2 O14 90.75(13) . 2_566 ?
O26 Cd2 O18 166.42(15) . 2_667 ?
O2 Cd2A O5 142.4(3) . 2_566 ?
O2 Cd2A C66 118.4(2) . 2_667 ?
O5 Cd2A C66 96.33(19) 2_566 2_667 ?
O10A Cd2A O2 87.5(9) . . ?
O10A Cd2A O5 103.1(8) . 2_566 ?
O10A Cd2A C66 96.8(7) . 2_667 ?
O10A Cd2A O18A 113.0(9) . 2_667 ?
O18A Cd2A O2 94.6(5) 2_667 . ?
O18A Cd2A O5 113.1(7) 2_667 2_566 ?
O18A Cd2A C66 28.4(3) 2_667 2_667 ?
O6 Cd3 O11 99.66(17) 2_566 . ?
O6 Cd3 C34 93.67(14) 2_566 . ?
O8 Cd3 O6 74.60(13) 2_667 2_566 ?
O8 Cd3 O11 114.97(15) 2_667 . ?
O8 Cd3 C34 139.10(14) 2_667 . ?
O10 Cd3 O6 91.20(15) . 2_566 ?
O10 Cd3 O8 161.42(15) . 2_667 ?
O10 Cd3 O11 54.80(15) . . ?
O10 Cd3 O17 87.87(15) . 2_667 ?
O10 Cd3 C34 27.78(14) . . ?
O11 Cd3 C34 27.23(14) . . ?
O17 Cd3 O6 98.84(14) 2_667 2_566 ?
O17 Cd3 O8 105.83(14) 2_667 2_667 ?
O17 Cd3 O11 138.33(16) 2_667 . ?
O17 Cd3 C34 114.73(14) 2_667 . ?
O19 Cd3 O6 164.80(16) . 2_566 ?
O19 Cd3 O8 90.22(16) . 2_667 ?
O19 Cd3 O10 103.44(18) . . ?
O19 Cd3 O11 85.8(2) . . ?
O19 Cd3 O17 85.94(17) . 2_667 ?
O19 Cd3 C34 97.42(18) . . ?
O1 Cd3A Cd1 43.66(10) 2_567 . ?
O1 Cd3A O6 76.33(17) 2_567 1_656 ?
O1 Cd3A O19 152.6(2) 2_567 2_667 ?
O6 Cd3A Cd1 50.71(10) 1_656 . ?
O11A Cd3A Cd1 104.3(6) 2_667 . ?
O11A Cd3A O1 74.4(5) 2_667 2_567 ?
O11A Cd3A O6 81.8(9) 2_667 1_656 ?
O11A Cd3A O19 114.3(6) 2_667 2_667 ?
O19 Cd3A Cd1 141.14(17) 2_667 . ?
O19 Cd3A O6 129.4(2) 2_667 1_656 ?
O8A Cd3A Cd1 61.0(9) . . ?
O8A Cd3A O1 95.6(8) . 2_567 ?
O8A Cd3A O6 84.2(6) . 1_656 ?
O8A Cd3A O11A 164.4(11) . 2_667 ?
O8A Cd3A O19 80.1(9) . 2_667 ?
Cd1 O1 Cd3A 87.62(15) 2_567 2_567 ?
C1 O1 Cd1 131.1(4) . 2_567 ?
C1 O1 Cd3A 141.1(4) . 2_567 ?
C1 O2 Cd2 139.6(3) . . ?
C1 O2 Cd2A 133.7(4) . . ?
C24 O5 Cd2 142.0(4) . 2_566 ?
C24 O5 Cd2A 132.3(4) . 2_566 ?
Cd1 O6 Cd3A 78.16(13) 1_454 1_454 ?
Cd3 O6 Cd1 101.30(13) 2_566 1_454 ?
C24 O6 Cd1 135.7(3) . 1_454 ?
C24 O6 Cd3 122.9(3) . 2_566 ?
C24 O6 Cd3A 144.4(3) . 1_454 ?
Cd3 O8 Cd1 104.56(16) 2_667 . ?
C33 O8 Cd1 91.2(3) . . ?
C33 O8 Cd3 127.7(4) . 2_667 ?
C33 O9 Cd1 94.8(3) . . ?
Cd2 O10 Cd3 114.43(18) . . ?
C34 O10 Cd2 141.0(4) . . ?
C34 O10 Cd3 97.4(4) . . ?
C34 O10A Cd2A 124.7(14) . . ?
C34 O11 Cd3 89.0(3) . . ?
C34 O11A Cd3A 102.2(18) . 2_667 ?
Cd2 O14 Cd1 99.78(13) 2_566 1_554 ?
C57 O14 Cd1 92.2(3) . 1_554 ?
C57 O14 Cd2 125.5(3) . 2_566 ?
C57 O15 Cd1 93.5(3) . 1_554 ?
C66 O17 Cd3 143.4(4) . 2_667 ?
Cd2 O18 Cd1 99.20(14) 2_667 1_655 ?
C66 O18 Cd1 134.5(4) . 1_655 ?
C66 O18 Cd2 125.6(4) . 2_667 ?
C67 O19 Cd3 161.7(5) . . ?
C67 O19 Cd3A 148.6(5) . 2_667 ?
C79 O26 Cd2 116.7(4) . . ?
C6 N1 H1 115.6 . . ?
C9 N1 H1 115.6 . . ?
C9 N1 C6 128.8(4) . . ?
C16 N2 H2 118.2 . . ?
C16 N2 C17 123.6(5) . . ?
C17 N2 H2 118.2 . . ?
C25 N3 H3 117.3 . . ?
C25 N3 C26 125.4(4) . . ?
C26 N3 H3 117.3 . . ?
C39 N4 H4 115.3 . . ?
C42 N4 H4 115.3 . . ?
C42 N4 C39 129.4(4) . . ?
C49 N5 H5 116.5 . . ?
C49 N5 C50 127.0(4) . . ?
C50 N5 H5 116.5 . . ?
C58 N6 H6 117.0 . . ?
C58 N6 C59 125.9(4) . . ?
C59 N6 H6 117.0 . . ?
C67 N7 C68 126.1(7) . . ?
C67 N7 C69 118.5(8) . . ?
C69 N7 C68 115.3(8) . . ?
C79 N11 C80 121.2(6) . . ?
C79 N11 C81 122.0(6) . . ?
C81 N11 C80 116.8(6) . . ?
O1 C1 C2 116.6(5) . . ?
O2 C1 O1 125.9(5) . . ?
O2 C1 C2 117.4(5) . . ?
C1 C2 H2A 108.6 . . ?
C1 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
C3 C2 C1 114.5(5) . . ?
C3 C2 H2A 108.6 . . ?
C3 C2 H2B 108.6 . . ?
C4 C3 C2 121.7(6) . . ?
C4 C3 C8 117.9(5) . . ?
C8 C3 C2 120.4(6) . . ?
C3 C4 H4A 118.5 . . ?
C3 C4 C5 123.0(6) . . ?
C5 C4 H4A 118.5 . . ?
C4 C5 H5A 120.5 . . ?
C4 C5 C6 119.0(6) . . ?
C6 C5 H5A 120.5 . . ?
C5 C6 N1 124.5(5) . . ?
C7 C6 N1 116.7(5) . . ?
C7 C6 C5 118.9(5) . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.9(6) . . ?
C8 C7 H7 119.6 . . ?
C3 C8 C7 120.3(6) . . ?
C3 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
O3 C9 N1 123.6(5) . . ?
O3 C9 C10 120.6(5) . . ?
N1 C9 C10 115.8(4) . . ?
C11 C10 C9 117.5(4) . . ?
C15 C10 C9 123.2(4) . . ?
C15 C10 C11 119.3(4) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.7(5) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C16 122.7(5) . . ?
C13 C12 C11 119.6(5) . . ?
C13 C12 C16 117.7(4) . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.5(4) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C15 119.5(5) . . ?
C13 C14 C25 122.9(4) . . ?
C15 C14 C25 117.0(4) . . ?
C10 C15 C14 120.4(4) . . ?
C10 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
O4 C16 N2 122.4(5) . . ?
O4 C16 C12 120.3(5) . . ?
N2 C16 C12 117.3(4) . . ?
C18 C17 N2 120.9(5) . . ?
C18 C17 C22 119.6(5) . . ?
C22 C17 N2 119.4(5) . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.8(6) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.0(5) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C23 123.1(5) . . ?
C21 C20 C19 117.8(5) . . ?
C21 C20 C23 119.1(5) . . ?
C20 C21 H21 119.0 . . ?
C20 C21 C22 121.9(6) . . ?
C22 C21 H21 119.0 . . ?
C17 C22 H22 120.1 . . ?
C21 C22 C17 119.9(5) . . ?
C21 C22 H22 120.1 . . ?
C20 C23 H23A 109.2 . . ?
C20 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 C20 112.2(5) . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
O5 C24 O6 125.7(5) . . ?
O5 C24 C23 116.8(5) . . ?
O6 C24 C23 117.5(5) . . ?
O7 C25 N3 123.7(5) . . ?
O7 C25 C14 119.6(4) . . ?
N3 C25 C14 116.8(4) . . ?
C27 C26 N3 117.4(5) . . ?
C31 C26 N3 123.4(4) . . ?
C31 C26 C27 119.2(5) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.7(5) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.0 . . ?
C29 C28 C27 121.9(5) . . ?
C29 C28 H28 119.0 . . ?
C28 C29 C30 117.9(5) . . ?
C28 C29 C32 121.7(5) . . ?
C30 C29 C32 120.4(5) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.1(5) . . ?
C31 C30 H30 119.5 . . ?
C26 C31 C30 120.2(5) . . ?
C26 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C33 C32 C29 108.5(4) . . ?
O8 C33 Cd1 61.1(3) . . ?
O8 C33 C32 120.5(5) . . ?
O9 C33 Cd1 58.2(2) . . ?
O9 C33 O8 119.2(5) . . ?
O9 C33 C32 120.2(4) . . ?
O9 C33 O8A 136.8(15) . . ?
C32 C33 Cd1 177.8(3) . . ?
O8A C33 Cd1 78.9(15) . . ?
O8A C33 C32 102.8(15) . . ?
O10 C34 Cd3 54.8(3) . . ?
O10 C34 C35 117.2(5) . . ?
O10A C34 O11A 129(2) . . ?
O10A C34 C35 118.4(16) . . ?
O11 C34 Cd3 63.8(3) . . ?
O11 C34 O10 117.9(5) . . ?
O11 C34 C35 124.7(5) . . ?
O11A C34 C35 110.8(15) . . ?
C35 C34 Cd3 171.0(4) . . ?
C34 C35 H35A 108.6 . . ?
C34 C35 H35B 108.6 . . ?
C34 C35 C36 114.5(4) . . ?
H35A C35 H35B 107.6 . . ?
C36 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
C37 C36 C35 121.7(5) . . ?
C37 C36 C41 117.5(5) . . ?
C41 C36 C35 120.8(5) . . ?
C36 C37 H37 118.7 . . ?
C36 C37 C38 122.5(5) . . ?
C38 C37 H37 118.7 . . ?
C37 C38 H38 120.5 . . ?
C39 C38 C37 119.0(5) . . ?
C39 C38 H38 120.5 . . ?
C38 C39 N4 124.6(4) . . ?
C38 C39 C40 119.1(4) . . ?
C40 C39 N4 116.2(4) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 121.0(5) . . ?
C41 C40 H40 119.5 . . ?
C36 C41 H41 119.6 . . ?
C40 C41 C36 120.7(5) . . ?
C40 C41 H41 119.6 . . ?
O12 C42 N4 124.6(4) . . ?
O12 C42 C43 120.8(4) . . ?
N4 C42 C43 114.6(4) . . ?
C44 C43 C42 118.9(4) . . ?
C44 C43 C48 119.8(4) . . ?
C48 C43 C42 121.2(4) . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.6(4) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 C46 119.4(4) . . ?
C44 C45 C49 123.9(4) . . ?
C46 C45 C49 116.6(4) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.6(4) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 C48 119.5(4) . . ?
C46 C47 C58 122.6(4) . . ?
C48 C47 C58 117.5(4) . . ?
C43 C48 C47 120.1(4) . . ?
C43 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
O13 C49 N5 123.2(4) . . ?
O13 C49 C45 119.9(4) . . ?
N5 C49 C45 116.9(4) . . ?
C51 C50 N5 117.0(4) . . ?
C55 C50 N5 124.3(4) . . ?
C55 C50 C51 118.7(4) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.1(5) . . ?
C52 C51 H51 119.9 . . ?
C51 C52 H52 118.9 . . ?
C53 C52 C51 122.2(5) . . ?
C53 C52 H52 118.9 . . ?
C52 C53 C54 117.6(4) . . ?
C52 C53 C56 121.6(4) . . ?
C54 C53 C56 120.7(4) . . ?
C53 C54 H54 119.0 . . ?
C53 C54 C55 122.1(5) . . ?
C55 C54 H54 119.0 . . ?
C50 C55 H55 120.4 . . ?
C54 C55 C50 119.3(5) . . ?
C54 C55 H55 120.4 . . ?
C53 C56 H56A 108.7 . . ?
C53 C56 H56B 108.7 . . ?
H56A C56 H56B 107.6 . . ?
C57 C56 C53 114.0(4) . . ?
C57 C56 H56A 108.7 . . ?
C57 C56 H56B 108.7 . . ?
O14 C57 C56 119.0(4) . . ?
O15 C57 O14 119.8(4) . . ?
O15 C57 C56 121.2(4) . . ?
O16 C58 N6 125.2(4) . . ?
O16 C58 C47 119.2(4) . . ?
N6 C58 C47 115.5(4) . . ?
C60 C59 N6 122.5(4) . . ?
C64 C59 N6 118.1(4) . . ?
C64 C59 C60 119.3(5) . . ?
C59 C60 H60 120.0 . . ?
C61 C60 C59 120.0(5) . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 119.9 . . ?
C60 C61 C62 120.3(5) . . ?
C62 C61 H61 119.9 . . ?
C61 C62 C65 118.4(5) . . ?
C63 C62 C61 119.5(5) . . ?
C63 C62 C65 122.1(5) . . ?
C62 C63 H63 120.0 . . ?
C62 C63 C64 120.0(5) . . ?
C64 C63 H63 120.0 . . ?
C59 C64 C63 120.8(5) . . ?
C59 C64 H64 119.6 . . ?
C63 C64 H64 119.6 . . ?
C62 C65 H65A 108.9 . . ?
C62 C65 H65B 108.9 . . ?
H65A C65 H65B 107.7 . . ?
C66 C65 C62 113.3(4) . . ?
C66 C65 H65A 108.9 . . ?
C66 C65 H65B 108.9 . . ?
O17 C66 Cd2A 84.0(3) . 2_667 ?
O17 C66 O18 121.8(5) . . ?
O17 C66 C65 119.1(4) . . ?
O17 C66 O18A 140.7(7) . . ?
O18 C66 C65 119.0(5) . . ?
C65 C66 Cd2A 154.6(4) . 2_667 ?
O18A C66 Cd2A 56.8(5) . 2_667 ?
O18A C66 C65 99.3(7) . . ?
O19 C67 H67 119.9 . . ?
N7 C67 O19 120.3(8) . . ?
N7 C67 H67 119.9 . . ?
N7 C68 H68A 109.5 . . ?
N7 C68 H68B 109.5 . . ?
N7 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N7 C69 H69A 109.5 . . ?
N7 C69 H69B 109.5 . . ?
N7 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O26 C79 N11 123.7(6) . . ?
O26 C79 H79 118.2 . . ?
N11 C79 H79 118.2 . . ?
N11 C80 H80A 109.5 . . ?
N11 C80 H80B 109.5 . . ?
N11 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N11 C81 H81A 109.5 . . ?
N11 C81 H81B 109.5 . . ?
N11 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
H23C O23 H23D 109.5 . . ?
C70 N8 C71 121.9(9) . . ?
C70 N8 C72 119.0(9) . . ?
C72 N8 C71 119.0(8) . . ?
O20 C70 N8 124.6(11) . . ?
O20 C70 H70 117.7 . . ?
N8 C70 H70 117.7 . . ?
N8 C71 H71A 109.5 . . ?
N8 C71 H71B 109.5 . . ?
N8 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N8 C72 H72A 109.5 . . ?
N8 C72 H72B 109.5 . . ?
N8 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
H24A O24 H24B 109.5 . . ?
C73 N9 C74 120.8(5) . . ?
C73 N9 C75 120.8(5) . . ?
C74 N9 C75 118.0(5) . . ?
O21 C73 N9 124.0(6) . . ?
O21 C73 H73 118.0 . . ?
N9 C73 H73 118.0 . . ?
N9 C74 H74A 109.5 . . ?
N9 C74 H74B 109.5 . . ?
N9 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N9 C75 H75A 109.5 . . ?
N9 C75 H75B 109.5 . . ?
N9 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C76 N10 C77 123.7(15) . . ?
C76 N10 C78 120.7(15) . . ?
C77 N10 C78 115.2(15) . . ?
O22 C76 N10 128.0(13) . . ?
O22 C76 H76 116.0 . . ?
N10 C76 H76 116.0 . . ?
N10 C77 H77A 109.5 . . ?
N10 C77 H77B 109.5 . . ?
N10 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N10 C78 H78A 109.5 . . ?
N10 C78 H78B 109.5 . . ?
N10 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C33 O8A Cd3A 143(2) . . ?
Cd2A O18A Cd1 103.9(5) 2_667 1_655 ?
C66 O18A Cd1 154.7(16) . 1_655 ?
C66 O18A Cd2A 94.8(7) . 2_667 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3 O24 0.88 2.00 2.846(6) 162.0 .
N5 H5 O4 0.88 2.01 2.859(5) 161.6 .
N6 H6 O21 0.88 2.01 2.831(6) 154.6 .
C5 H5A O3 0.95 2.28 2.884(7) 120.5 .
O23 H23C O15 0.87 1.97 2.836(5) 175.9 2_676
O23 H23D O13 0.87 2.01 2.822(5) 155.3 1_455
O24 H24A O9 0.87 2.06 2.877(5) 156.6 2_677
O24 H24B O23 0.87 1.88 2.713(6) 160.1 .

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 O1 C1 O2 -10.7(10) 2_567 . . . ?
Cd1 O1 C1 C2 167.5(5) 2_567 . . . ?
Cd1 O6 C24 O5 -170.3(4) 1_454 . . . ?
Cd1 O6 C24 C23 9.9(7) 1_454 . . . ?
Cd1 O8 C33 O9 -2.2(5) . . . . ?
Cd1 O8 C33 C32 178.2(4) . . . . ?
Cd1 O9 C33 O8 2.3(5) . . . . ?
Cd1 O9 C33 C32 -178.2(4) . . . . ?
Cd1 O9 C33 O8A 7.7(13) . . . . ?
Cd1 O14 C57 O15 -7.7(5) 1_554 . . . ?
Cd1 O14 C57 C56 172.4(4) 1_554 . . . ?
Cd1 O15 C57 O14 7.7(5) 1_554 . . . ?
Cd1 O15 C57 C56 -172.3(4) 1_554 . . . ?
Cd1 O18 C66 O17 -177.4(4) 1_655 . . . ?
Cd1 O18 C66 C65 -2.5(8) 1_655 . . . ?
Cd1 C33 O8A Cd3A -45(2) . . . . ?
Cd2 O2 C1 O1 5.4(11) . . . . ?
Cd2 O2 C1 C2 -172.7(5) . . . . ?
Cd2 O5 C24 O6 -43.7(9) 2_566 . . . ?
Cd2 O5 C24 C23 136.1(5) 2_566 . . . ?
Cd2 O10 C34 Cd3 -145.5(7) . . . . ?
Cd2 O10 C34 O11 -155.3(5) . . . . ?
Cd2 O10 C34 C35 29.7(9) . . . . ?
Cd2 O14 C57 O15 -111.3(5) 2_566 . . . ?
Cd2 O14 C57 C56 68.7(5) 2_566 . . . ?
Cd2 O18 C66 O17 14.7(7) 2_667 . . . ?
Cd2 O18 C66 C65 -170.3(4) 2_667 . . . ?
Cd2 O26 C79 N11 166.1(4) . . . . ?
Cd2A O2 C1 O1 -20.3(10) . . . . ?
Cd2A O2 C1 C2 161.5(5) . . . . ?
Cd2A O5 C24 O6 -23.0(8) 2_566 . . . ?
Cd2A O5 C24 C23 156.8(4) 2_566 . . . ?
Cd2A O10A C34 O11A -90(3) . . . . ?
Cd2A O10A C34 C35 74(2) . . . . ?
Cd2A C66 O18A Cd1 -138(5) 2_667 . . 1_655 ?
Cd3 O6 C24 O5 5.6(7) 2_566 . . . ?
Cd3 O6 C24 C23 -174.3(3) 2_566 . . . ?
Cd3 O8 C33 Cd1 -109.5(3) 2_667 . . . ?
Cd3 O8 C33 O9 -111.7(5) 2_667 . . . ?
Cd3 O8 C33 C32 68.7(6) 2_667 . . . ?
Cd3 O10 C34 O11 -9.8(6) . . . . ?
Cd3 O10 C34 C35 175.2(4) . . . . ?
Cd3 O11 C34 O10 8.9(5) . . . . ?
Cd3 O11 C34 C35 -176.5(5) . . . . ?
Cd3 O17 C66 O18 -48.7(9) 2_667 . . . ?
Cd3 O17 C66 C65 136.4(5) 2_667 . . . ?
Cd3 O19 C67 N7 12(2) . . . . ?
Cd3A O1 C1 O2 163.2(5) 2_567 . . . ?
Cd3A O1 C1 C2 -18.6(11) 2_567 . . . ?
Cd3A O6 C24 O5 31.9(9) 1_454 . . . ?
Cd3A O6 C24 C23 -147.9(4) 1_454 . . . ?
Cd3A O11A C34 O10A -22(3) 2_667 . . . ?
Cd3A O11A C34 C35 173.0(7) 2_667 . . . ?
Cd3A O19 C67 N7 78.9(12) 2_667 . . . ?
O1 C1 C2 C3 172.5(6) . . . . ?
O2 C1 C2 C3 -9.2(9) . . . . ?
O3 C9 C10 C11 16.9(7) . . . . ?
O3 C9 C10 C15 -160.1(5) . . . . ?
O9 C33 O8A Cd3A -51(2) . . . . ?
O10 C34 C35 C36 -172.3(5) . . . . ?
O10A C34 C35 C36 155.7(12) . . . . ?
O11 C34 C35 C36 13.1(8) . . . . ?
O11A C34 C35 C36 -37.8(17) . . . . ?
O12 C42 C43 C44 23.1(7) . . . . ?
O12 C42 C43 C48 -152.8(5) . . . . ?
O17 C66 O18A Cd1 -141(2) . . . 1_655 ?
O17 C66 O18A Cd2A -4(3) . . . 2_667 ?
N1 C6 C7 C8 179.5(5) . . . . ?
N1 C9 C10 C11 -163.5(5) . . . . ?
N1 C9 C10 C15 19.5(7) . . . . ?
N2 C17 C18 C19 176.5(5) . . . . ?
N2 C17 C22 C21 -177.4(5) . . . . ?
N3 C26 C27 C28 179.9(4) . . . . ?
N3 C26 C31 C30 -179.7(4) . . . . ?
N4 C39 C40 C41 178.7(4) . . . . ?
N4 C42 C43 C44 -157.2(4) . . . . ?
N4 C42 C43 C48 27.0(7) . . . . ?
N5 C50 C51 C52 -177.6(4) . . . . ?
N5 C50 C55 C54 177.2(5) . . . . ?
N6 C59 C60 C61 -179.2(4) . . . . ?
N6 C59 C64 C63 178.5(4) . . . . ?
C1 C2 C3 C4 82.8(8) . . . . ?
C1 C2 C3 C8 -97.5(7) . . . . ?
C2 C3 C4 C5 -179.5(5) . . . . ?
C2 C3 C8 C7 179.9(5) . . . . ?
C3 C4 C5 C6 -0.6(8) . . . . ?
C4 C3 C8 C7 -0.5(8) . . . . ?
C4 C5 C6 N1 -179.2(5) . . . . ?
C4 C5 C6 C7 0.1(8) . . . . ?
C5 C6 C7 C8 0.2(8) . . . . ?
C6 N1 C9 O3 -0.6(9) . . . . ?
C6 N1 C9 C10 179.8(5) . . . . ?
C6 C7 C8 C3 0.0(8) . . . . ?
C8 C3 C4 C5 0.8(8) . . . . ?
C9 N1 C6 C5 -1.5(8) . . . . ?
C9 N1 C6 C7 179.2(5) . . . . ?
C9 C10 C11 C12 -177.3(5) . . . . ?
C9 C10 C15 C14 178.0(5) . . . . ?
C10 C11 C12 C13 -0.8(8) . . . . ?
C10 C11 C12 C16 176.9(5) . . . . ?
C11 C10 C15 C14 1.1(7) . . . . ?
C11 C12 C13 C14 0.9(7) . . . . ?
C11 C12 C16 O4 -159.7(5) . . . . ?
C11 C12 C16 N2 19.7(8) . . . . ?
C12 C13 C14 C15 0.0(7) . . . . ?
C12 C13 C14 C25 171.1(4) . . . . ?
C13 C12 C16 O4 18.1(7) . . . . ?
C13 C12 C16 N2 -162.6(5) . . . . ?
C13 C14 C15 C10 -1.0(7) . . . . ?
C13 C14 C25 O7 -133.7(5) . . . . ?
C13 C14 C25 N3 45.8(6) . . . . ?
C15 C10 C11 C12 -0.2(8) . . . . ?
C15 C14 C25 O7 37.7(6) . . . . ?
C15 C14 C25 N3 -142.8(4) . . . . ?
C16 N2 C17 C18 135.2(6) . . . . ?
C16 N2 C17 C22 -47.6(8) . . . . ?
C16 C12 C13 C14 -176.9(4) . . . . ?
C17 N2 C16 O4 -13.9(9) . . . . ?
C17 N2 C16 C12 166.7(5) . . . . ?
C17 C18 C19 C20 1.7(9) . . . . ?
C18 C17 C22 C21 -0.1(8) . . . . ?
C18 C19 C20 C21 -1.8(8) . . . . ?
C18 C19 C20 C23 179.8(5) . . . . ?
C19 C20 C21 C22 0.9(8) . . . . ?
C19 C20 C23 C24 -36.7(7) . . . . ?
C20 C21 C22 C17 0.0(8) . . . . ?
C20 C23 C24 O5 -75.6(6) . . . . ?
C20 C23 C24 O6 104.3(5) . . . . ?
C21 C20 C23 C24 144.9(5) . . . . ?
C22 C17 C18 C19 -0.7(8) . . . . ?
C23 C20 C21 C22 179.4(5) . . . . ?
C25 N3 C26 C27 -153.9(5) . . . . ?
C25 N3 C26 C31 26.9(7) . . . . ?
C25 C14 C15 C10 -172.7(4) . . . . ?
C26 N3 C25 O7 -0.2(7) . . . . ?
C26 N3 C25 C14 -179.6(4) . . . . ?
C26 C27 C28 C29 -0.1(8) . . . . ?
C27 C26 C31 C30 1.1(7) . . . . ?
C27 C28 C29 C30 0.8(7) . . . . ?
C27 C28 C29 C32 -177.8(5) . . . . ?
C28 C29 C30 C31 -0.5(7) . . . . ?
C28 C29 C32 C33 97.2(6) . . . . ?
C29 C30 C31 C26 -0.4(7) . . . . ?
C29 C32 C33 O8 73.7(6) . . . . ?
C29 C32 C33 O9 -105.9(5) . . . . ?
C29 C32 C33 O8A 70.0(9) . . . . ?
C30 C29 C32 C33 -81.4(6) . . . . ?
C31 C26 C27 C28 -0.9(7) . . . . ?
C32 C29 C30 C31 178.1(4) . . . . ?
C32 C33 O8A Cd3A 134(2) . . . . ?
C34 C35 C36 C37 114.7(6) . . . . ?
C34 C35 C36 C41 -62.8(7) . . . . ?
C35 C36 C37 C38 -179.9(5) . . . . ?
C35 C36 C41 C40 177.9(5) . . . . ?
C36 C37 C38 C39 3.1(8) . . . . ?
C37 C36 C41 C40 0.3(8) . . . . ?
C37 C38 C39 N4 179.5(5) . . . . ?
C37 C38 C39 C40 -1.9(8) . . . . ?
C38 C39 C40 C41 0.1(8) . . . . ?
C39 N4 C42 O12 -1.3(8) . . . . ?
C39 N4 C42 C43 178.9(4) . . . . ?
C39 C40 C41 C36 0.8(8) . . . . ?
C41 C36 C37 C38 -2.3(8) . . . . ?
C42 N4 C39 C38 4.5(8) . . . . ?
C42 N4 C39 C40 -174.1(5) . . . . ?
C42 C43 C44 C45 -175.9(4) . . . . ?
C42 C43 C48 C47 175.6(4) . . . . ?
C43 C44 C45 C46 0.9(7) . . . . ?
C43 C44 C45 C49 176.5(4) . . . . ?
C44 C43 C48 C47 -0.3(7) . . . . ?
C44 C45 C46 C47 -1.7(7) . . . . ?
C44 C45 C49 O13 -147.8(5) . . . . ?
C44 C45 C49 N5 31.9(7) . . . . ?
C45 C46 C47 C48 1.5(7) . . . . ?
C45 C46 C47 C58 173.9(4) . . . . ?
C46 C45 C49 O13 27.9(7) . . . . ?
C46 C45 C49 N5 -152.4(4) . . . . ?
C46 C47 C48 C43 -0.5(7) . . . . ?
C46 C47 C58 O16 -142.2(5) . . . . ?
C46 C47 C58 N6 38.0(7) . . . . ?
C48 C43 C44 C45 0.1(7) . . . . ?
C48 C47 C58 O16 30.3(7) . . . . ?
C48 C47 C58 N6 -149.4(4) . . . . ?
C49 N5 C50 C51 -171.3(5) . . . . ?
C49 N5 C50 C55 11.8(8) . . . . ?
C49 C45 C46 C47 -177.6(4) . . . . ?
C50 N5 C49 O13 3.2(8) . . . . ?
C50 N5 C49 C45 -176.5(4) . . . . ?
C50 C51 C52 C53 -0.8(7) . . . . ?
C51 C50 C55 C54 0.4(8) . . . . ?
C51 C52 C53 C54 2.2(7) . . . . ?
C51 C52 C53 C56 -179.3(4) . . . . ?
C52 C53 C54 C55 -2.3(8) . . . . ?
C52 C53 C56 C57 -119.8(5) . . . . ?
C53 C54 C55 C50 1.0(8) . . . . ?
C53 C56 C57 O14 39.5(6) . . . . ?
C53 C56 C57 O15 -140.4(5) . . . . ?
C54 C53 C56 C57 58.7(6) . . . . ?
C55 C50 C51 C52 -0.6(7) . . . . ?
C56 C53 C54 C55 179.2(5) . . . . ?
C58 N6 C59 C60 31.7(7) . . . . ?
C58 N6 C59 C64 -149.4(5) . . . . ?
C58 C47 C48 C43 -173.3(4) . . . . ?
C59 N6 C58 O16 0.3(8) . . . . ?
C59 N6 C58 C47 -179.9(4) . . . . ?
C59 C60 C61 C62 0.5(7) . . . . ?
C60 C59 C64 C63 -2.5(7) . . . . ?
C60 C61 C62 C63 -2.3(8) . . . . ?
C60 C61 C62 C65 176.0(5) . . . . ?
C61 C62 C63 C64 1.6(7) . . . . ?
C61 C62 C65 C66 -88.4(6) . . . . ?
C62 C63 C64 C59 0.8(7) . . . . ?
C62 C65 C66 Cd2A 124.2(8) . . . 2_667 ?
C62 C65 C66 O17 -28.9(8) . . . . ?
C62 C65 C66 O18 156.0(5) . . . . ?
C62 C65 C66 O18A 142.0(16) . . . . ?
C63 C62 C65 C66 89.8(6) . . . . ?
C64 C59 C60 C61 1.9(7) . . . . ?
C65 C62 C63 C64 -176.6(4) . . . . ?
C65 C66 O18A Cd1 51(4) . . . 1_655 ?
C65 C66 O18A Cd2A -171.0(8) . . . 2_667 ?
C68 N7 C67 O19 -2.2(13) . . . . ?
C69 N7 C67 O19 -178.9(8) . . . . ?
C80 N11 C79 O26 -177.8(6) . . . . ?
C81 N11 C79 O26 -0.9(9) . . . . ?
C71 N8 C70 O20 5.6(17) . . . . ?
C72 N8 C70 O20 -177.7(11) . . . . ?
C74 N9 C73 O21 -2.7(9) . . . . ?
C75 N9 C73 O21 -174.9(5) . . . . ?
C77 N10 C76 O22 -174(5) . . . . ?
C78 N10 C76 O22 -1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT220_1                   
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        7.3 Ratio 
RESPONSE: The structural model contains several regions of significant disorder,
including disorder in heavy atom environments, as well as partial occupancy
solvent molecules within the lattice. Rather than removing these species from
the structural model with a solvent mask, they were modelled and sparingly
restrained; the distribution of Ueq values is representative of a structure
containing both well-resolved framework atoms and disordered and partial-
occupancy lattice solvent.
;
