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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1553907'
_audit_update_record             
;
2017-06-02 deposited with the CCDC.
2017-08-04 downloaded from the CCDC.
;
_audit_creation_date             2017-04-19
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H66 Cd3 N12 O20 P2'
_chemical_formula_sum            'C78 H66 Cd3 N12 O20 P2'
_chemical_formula_weight         1890.56
_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'
P P 0.1023 0.0942 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   16.783(8)
_cell_length_b                   16.783(8)
_cell_length_c                   30.325(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7398(8)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    3719
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.08
_cell_measurement_theta_min      2.88
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_unetI/netI     0.0899
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            10559
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.663
_diffrn_reflns_theta_min         2.882
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2451
_reflns_number_total             3705
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.147
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3705
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0589
_refine_ls_restrained_S_all      0.962
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0950P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1618
_refine_ls_wR_factor_ref         0.1715
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O1W(H1WA,H1WB)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C9(H9), C10(H10), C13(H13), C4(H4), C6(H6), C5(H5), C2(H2), C1(H1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.5000 0.5000 0.5000 0.0565(2) Uani 1 2 d S T P . .
P1 P 1.0000 1.0000 0.39529(5) 0.0301(3) Uani 1 3 d S T P . .
C8 C 0.7244(3) 0.7779(3) 0.45153(14) 0.0518(11) Uani 1 1 d . . . . .
C12 C 0.8463(3) 0.9357(3) 0.45033(13) 0.0432(9) Uani 1 1 d . . . . .
H12 H 0.8730 0.9953 0.4613 0.052 Uiso 1 1 calc R . . . .
C9 C 0.7683(3) 0.7592(3) 0.41878(16) 0.0562(12) Uani 1 1 d . . . . .
H9 H 0.7420 0.6995 0.4079 0.067 Uiso 1 1 calc R . . . .
C10 C 0.8508(3) 0.8266(3) 0.40116(14) 0.0502(10) Uani 1 1 d . . . . .
H10 H 0.8793 0.8125 0.3787 0.060 Uiso 1 1 calc R . . . .
C13 C 0.7628(3) 0.8685(3) 0.46718(14) 0.0524(11) Uani 1 1 d . . . . .
H13 H 0.7326 0.8832 0.4886 0.063 Uiso 1 1 calc R . . . .
O1 O 0.6150(3) 0.6245(3) 0.46375(15) 0.0856(13) Uani 1 1 d . . . . .
C7 C 0.6381(4) 0.7028(4) 0.47174(19) 0.0715(15) Uani 1 1 d . . . . .
O2 O 0.5948(4) 0.7253(4) 0.4967(2) 0.165(3) Uani 1 1 d . . . . .
O3 O 1.0000 1.0000 0.34614(13) 0.0380(10) Uani 1 3 d S T P . .
C11 C 0.8905(2) 0.9157(2) 0.41753(11) 0.0347(8) Uani 1 1 d . . . . .
N2 N 0.6008(3) 0.5076(3) 0.55100(12) 0.0581(11) Uani 1 1 d . . . . .
C4 C 0.6634(3) 0.5796(3) 0.57254(14) 0.0535(12) Uani 1 1 d . . . . .
H4 H 0.6801 0.6402 0.5662 0.064 Uiso 1 1 calc R . . . .
N1 N 0.7002(2) 0.5534(2) 0.60520(10) 0.0443(8) Uani 1 1 d . . . . .
C6 C 0.6575(3) 0.4596(3) 0.60417(14) 0.0536(11) Uani 1 1 d . . . . .
H6 H 0.6680 0.4220 0.6230 0.064 Uiso 1 1 calc R . . . .
C5 C 0.5972(3) 0.4322(3) 0.57064(15) 0.0599(13) Uani 1 1 d . . . . .
H5 H 0.5589 0.3715 0.5621 0.072 Uiso 1 1 calc R . . . .
C3 C 0.7684(3) 0.6121(3) 0.63620(12) 0.0428(9) Uani 1 1 d . . . . .
C2 C 0.7753(3) 0.6930(3) 0.64854(14) 0.0502(11) Uani 1 1 d . . . . .
H2 H 0.7361 0.7113 0.6363 0.060 Uiso 1 1 calc R . . . .
C1 C 0.8396(3) 0.7479(3) 0.67899(14) 0.0505(11) Uani 1 1 d . . . . .
H1 H 0.8438 0.8031 0.6875 0.061 Uiso 1 1 calc R . . . .
O1W O 0.4555(4) 0.5869(4) 0.54357(18) 0.1257(19) Uani 1 1 d . . . . .
H1WA H 0.4537 0.6310 0.5291 0.188 Uiso 1 1 d R . . . .
H1WB H 0.5126 0.6207 0.5524 0.188 Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.295(4) . ?
Cd1 O1 2.295(4) 10_666 ?
Cd1 N2 2.248(3) 10_666 ?
Cd1 N2 2.248(3) . ?
Cd1 O1W 2.350(5) . ?
Cd1 O1W 2.350(5) 10_666 ?
P1 O3 1.490(4) . ?
P1 C11 1.798(4) 3_675 ?
P1 C11 1.798(4) . ?
P1 C11 1.798(4) 2_765 ?
C8 C9 1.363(6) . ?
C8 C13 1.405(7) . ?
C8 C7 1.495(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.384(6) . ?
C12 C11 1.379(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.389(5) . ?
C13 H13 0.9300 . ?
O1 C7 1.196(7) . ?
C7 O2 1.231(8) . ?
N2 C4 1.312(6) . ?
N2 C5 1.372(6) . ?
C4 H4 0.9300 . ?
C4 N1 1.352(5) . ?
N1 C6 1.366(6) . ?
N1 C3 1.427(5) . ?
C6 H6 0.9300 . ?
C6 C5 1.343(6) . ?
C5 H5 0.9300 . ?
C3 C2 1.356(6) . ?
C3 C1 1.384(5) 13_666 ?
C2 H2 0.9300 . ?
C2 C1 1.368(6) . ?
C1 C3 1.384(5) 13_666 ?
C1 H1 0.9300 . ?
O1W H1WA 0.8733 . ?
O1W H1WB 0.8768 . ?

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 O1 180.00(19) 10_666 . ?
O1 Cd1 O1W 85.0(2) . 10_666 ?
O1 Cd1 O1W 95.0(2) . . ?
O1 Cd1 O1W 95.0(2) 10_666 10_666 ?
O1 Cd1 O1W 85.0(2) 10_666 . ?
N2 Cd1 O1 90.66(14) 10_666 10_666 ?
N2 Cd1 O1 90.66(14) . . ?
N2 Cd1 O1 89.34(14) 10_666 . ?
N2 Cd1 O1 89.34(14) . 10_666 ?
N2 Cd1 N2 180.0 10_666 . ?
N2 Cd1 O1W 92.39(18) . . ?
N2 Cd1 O1W 87.62(18) 10_666 . ?
N2 Cd1 O1W 92.38(18) 10_666 10_666 ?
N2 Cd1 O1W 87.61(18) . 10_666 ?
O1W Cd1 O1W 180.0 . 10_666 ?
O3 P1 C11 112.03(12) . . ?
O3 P1 C11 112.03(12) . 3_675 ?
O3 P1 C11 112.03(12) . 2_765 ?
C11 P1 C11 106.79(13) 3_675 . ?
C11 P1 C11 106.79(13) 3_675 2_765 ?
C11 P1 C11 106.79(13) 2_765 . ?
C9 C8 C13 119.1(4) . . ?
C9 C8 C7 120.8(5) . . ?
C13 C8 C7 120.1(5) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.1(4) . . ?
C8 C9 H9 119.0 . . ?
C8 C9 C10 121.9(4) . . ?
C10 C9 H9 119.0 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.1(4) . . ?
C11 C10 H10 120.4 . . ?
C8 C13 H13 120.4 . . ?
C12 C13 C8 119.2(4) . . ?
C12 C13 H13 120.4 . . ?
C7 O1 Cd1 124.5(4) . . ?
O1 C7 C8 119.2(6) . . ?
O1 C7 O2 123.0(6) . . ?
O2 C7 C8 117.7(6) . . ?
C12 C11 P1 122.8(3) . . ?
C12 C11 C10 119.5(4) . . ?
C10 C11 P1 117.6(3) . . ?
C4 N2 Cd1 128.9(3) . . ?
C4 N2 C5 106.2(3) . . ?
C5 N2 Cd1 124.2(3) . . ?
N2 C4 H4 124.7 . . ?
N2 C4 N1 110.5(4) . . ?
N1 C4 H4 124.7 . . ?
C4 N1 C6 107.2(3) . . ?
C4 N1 C3 126.6(4) . . ?
C6 N1 C3 126.1(3) . . ?
N1 C6 H6 126.8 . . ?
C5 C6 N1 106.4(4) . . ?
C5 C6 H6 126.8 . . ?
N2 C5 H5 125.2 . . ?
C6 C5 N2 109.6(4) . . ?
C6 C5 H5 125.2 . . ?
C2 C3 N1 120.7(3) . . ?
C2 C3 C1 119.7(4) . 13_666 ?
C1 C3 N1 119.5(4) 13_666 . ?
C3 C2 H2 119.9 . . ?
C3 C2 C1 120.3(4) . . ?
C1 C2 H2 119.9 . . ?
C3 C1 H1 120.0 13_666 . ?
C2 C1 C3 120.0(4) . 13_666 ?
C2 C1 H1 120.0 . . ?
Cd1 O1W H1WA 113.6 . . ?
Cd1 O1W H1WB 89.4 . . ?
H1WA O1W H1WB 95.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C7 C8 169.1(3) . . . . ?
Cd1 O1 C7 O2 -9.6(9) . . . . ?
Cd1 N2 C4 N1 170.4(3) . . . . ?
Cd1 N2 C5 C6 -170.5(3) . . . . ?
C8 C9 C10 C11 0.5(7) . . . . ?
C9 C8 C13 C12 -2.8(6) . . . . ?
C9 C8 C7 O1 11.1(8) . . . . ?
C9 C8 C7 O2 -170.2(6) . . . . ?
C9 C10 C11 P1 177.5(3) . . . . ?
C9 C10 C11 C12 -1.2(6) . . . . ?
C13 C8 C9 C10 1.5(7) . . . . ?
C13 C8 C7 O1 -166.9(5) . . . . ?
C13 C8 C7 O2 11.8(8) . . . . ?
C13 C12 C11 P1 -178.8(3) . . . . ?
C13 C12 C11 C10 -0.2(6) . . . . ?
C7 C8 C9 C10 -176.5(5) . . . . ?
C7 C8 C13 C12 175.2(4) . . . . ?
O3 P1 C11 C12 -131.7(3) . . . . ?
O3 P1 C11 C10 49.7(3) . . . . ?
C11 P1 C11 C12 -8.7(4) 3_675 . . . ?
C11 P1 C11 C12 105.3(3) 2_765 . . . ?
C11 P1 C11 C10 -73.3(4) 2_765 . . . ?
C11 P1 C11 C10 172.7(3) 3_675 . . . ?
C11 C12 C13 C8 2.2(7) . . . . ?
N2 C4 N1 C6 -0.5(5) . . . . ?
N2 C4 N1 C3 -178.3(4) . . . . ?
C4 N2 C5 C6 0.4(6) . . . . ?
C4 N1 C6 C5 0.8(5) . . . . ?
C4 N1 C3 C2 28.9(6) . . . . ?
C4 N1 C3 C1 -152.2(5) . . . 13_666 ?
N1 C6 C5 N2 -0.7(6) . . . . ?
N1 C3 C2 C1 178.6(4) . . . . ?
C6 N1 C3 C2 -148.5(4) . . . . ?
C6 N1 C3 C1 30.5(6) . . . 13_666 ?
C5 N2 C4 N1 0.1(6) . . . . ?
C3 N1 C6 C5 178.5(4) . . . . ?
C3 C2 C1 C3 0.4(7) . . . 13_666 ?
C1 C3 C2 C1 -0.4(7) 13_666 . . . ?

_shelx_SHELXL_version_number     2014/7
_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 1553908'
_audit_update_record             
;
2017-06-02 deposited with the CCDC.
2017-08-04 downloaded from the CCDC.
;
_audit_creation_date             2017-04-19
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H54 Cd2 N8 O14 P2, 3(H2 O)'
_chemical_formula_sum            'C78 H60 Cd2 N8 O17 P2'
_chemical_formula_weight         1668.08
_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'
P P 0.1023 0.0942 '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                   9.9742(12)
_cell_length_b                   13.7660(16)
_cell_length_c                   26.363(3)
_cell_angle_alpha                94.356(3)
_cell_angle_beta                 92.135(3)
_cell_angle_gamma                93.846(3)
_cell_volume                     3597.9(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9425
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.606
_cell_measurement_theta_min      3.015
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            72463
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.601
_diffrn_reflns_theta_min         2.975
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12000
_reflns_number_total             16590
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         2.116
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1003
_refine_ls_number_reflns         16590
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0579
_refine_ls_restrained_S_all      1.058
_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)+(0.0779P)²+4.6637P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1652
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Others
 Sof(C22A)=Sof(H22A)=Sof(C20A)=Sof(H20A)=Sof(C19A)=Sof(H19A)=Sof(C23A)=
 Sof(H23A)=1-FVAR(1)
 Sof(C20)=Sof(H20)=Sof(C19)=Sof(H19)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23)=FVAR(1)
3.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB)
3.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C42(H42), C32(H32), C33(H33), C43(H43), C76(H76), C6(H6), C40(H40),
 C56(H56), C7(H7), C9(H9), C35(H35), C57(H57), C75(H75), C50(H50), C26(H26),
 C59(H59), C30(H30), C36(H36), C4(H4), C49(H49), C29(H29), C12(H12), C53(H53),
 C10(H10A), C63(H63), C74(H74), C71(H71), C15(H15), C13(H13), C20(H20),
 C78(H78), C60(H60), C39(H39), C61(H61), C16(H16), C62(H62), C45(H45), C3(H3),
 C77(H77), C17(H17), C65(H65), C68(H68), C69(H69), C46(H46), C66(H66), C52(H52),
  C19(H19), C47(H47), C22(H22), C23(H23), C72(H72), C22A(H22A), C20A(H20A),
 C19A(H19A), C23A(H23A)
3.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O10(H10)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 1.19387(3) 0.66168(2) 0.98198(2) 0.04460(10) Uani 1 1 d . . . . .
Cd2 Cd -0.20162(3) 0.84896(2) 0.54684(2) 0.04744(11) Uani 1 1 d . . . . .
P1 P 1.36303(9) 0.58221(8) 1.30373(4) 0.0341(2) Uani 1 1 d . . . . .
P2 P -0.12787(9) 0.87059(8) 0.21656(4) 0.0345(2) Uani 1 1 d . . . . .
O3 O 1.2723(3) 0.5089(2) 1.32687(11) 0.0425(7) Uani 1 1 d . . . . .
O8 O -0.2043(3) 0.9484(2) 0.19510(11) 0.0426(7) Uani 1 1 d . . . . .
O14 O 1.2272(4) 0.9878(3) 1.44716(14) 0.0703(10) Uani 1 1 d . . . . .
O4 O 1.1229(4) 0.6173(4) 1.06401(14) 0.0850(13) Uani 1 1 d . . . . .
O5 O 1.3355(5) 0.6411(3) 1.05206(14) 0.0851(13) Uani 1 1 d . . . . .
O1 O 2.0254(3) 0.5403(3) 1.34660(18) 0.0720(11) Uani 1 1 d . . . . .
H1 H 2.1020 0.5233 1.3431 0.108 Uiso 1 1 calc GR . . . .
O9 O 0.5007(3) 0.8824(3) 0.12574(13) 0.0587(9) Uani 1 1 d . . . . .
O13 O 1.2901(5) 1.0576(3) 1.3800(2) 0.0986(16) Uani 1 1 d . . . . .
O11 O -0.3154(4) 0.8613(3) 0.46025(14) 0.0693(10) Uani 1 1 d . . . . .
N3 N 0.9797(4) 0.6741(3) 0.96046(15) 0.0556(10) Uani 1 1 d . . . . .
O10 O 0.5383(3) 0.9595(3) 0.20246(15) 0.0650(10) Uani 1 1 d . . . . .
H10 H 0.6173 0.9562 0.1954 0.097 Uiso 1 1 calc GR . . . .
O7 O -0.1941(4) 0.3968(3) 0.12642(15) 0.0695(10) Uani 1 1 d . . . . .
O2 O 1.9704(4) 0.3936(3) 1.3100(3) 0.119(2) Uani 1 1 d . . . . .
O12 O -0.1098(4) 0.8166(3) 0.46952(13) 0.0701(10) Uani 1 1 d . . . . .
N5 N -0.3420(5) 0.7194(3) 0.55699(15) 0.0571(10) Uani 1 1 d . . . . .
N6 N 0.0101(4) 0.8499(3) 0.58080(15) 0.0574(10) Uani 1 1 d . . . . .
C58 C 1.3464(4) 0.7032(3) 1.33270(16) 0.0383(9) Uani 1 1 d . . . . .
O6 O -0.2550(4) 0.4706(3) 0.05925(13) 0.0679(10) Uani 1 1 d . . . . .
N2 N 1.3309(4) 0.7895(3) 0.96745(15) 0.0504(9) Uani 1 1 d . . . . .
C5 C 1.5364(4) 0.5556(3) 1.31188(15) 0.0341(8) Uani 1 1 d . . . . .
N1 N 1.5225(4) 0.8774(3) 0.96533(14) 0.0464(8) Uani 1 1 d . . . . .
N7 N 0.1950(4) 0.8521(3) 0.62877(15) 0.0517(9) Uani 1 1 d . . . . .
C28 C -0.1835(4) 0.7502(3) 0.18931(15) 0.0364(8) Uani 1 1 d . . . . .
N4 N -0.5305(5) 0.6257(3) 0.54992(15) 0.0564(10) Uani 1 1 d . . . . .
C38 C -0.1406(4) 0.8682(3) 0.28444(15) 0.0367(8) Uani 1 1 d . . . . .
C8 C 1.3317(4) 0.5847(3) 1.23645(15) 0.0366(8) Uani 1 1 d . . . . .
C34 C 0.3156(4) 0.9088(3) 0.17779(16) 0.0395(9) Uani 1 1 d . . . . .
C31 C 0.0482(4) 0.8839(3) 0.20213(15) 0.0352(8) Uani 1 1 d . . . . .
N8 N 0.7937(4) 0.6843(3) 0.91413(16) 0.0520(9) Uani 1 1 d . . . . .
C55 C 1.3060(4) 0.8863(3) 1.38062(17) 0.0450(10) Uani 1 1 d . . . . .
C25 C -0.2224(4) 0.5669(3) 0.13667(16) 0.0414(9) Uani 1 1 d . . . . .
C27 C -0.2395(4) 0.7407(3) 0.13989(16) 0.0440(10) Uani 1 1 d . . . . .
H27 H -0.2641 0.7955 0.1242 0.053 Uiso 1 1 calc R . . . .
C2 C 1.7979(4) 0.5022(3) 1.32412(17) 0.0425(10) Uani 1 1 d . . . . .
C42 C -0.2819(4) 0.8845(3) 0.35576(16) 0.0445(10) Uani 1 1 d . . . . .
H42 H -0.3630 0.9010 0.3692 0.053 Uiso 1 1 calc R . . . .
C41 C -0.1828(4) 0.8520(3) 0.38728(15) 0.0405(9) Uani 1 1 d . . . . .
C32 C 0.0947(4) 0.8315(3) 0.16017(17) 0.0438(10) Uani 1 1 d . . . . .
H32 H 0.0362 0.7873 0.1404 0.053 Uiso 1 1 calc R . . . .
C33 C 0.2277(4) 0.8446(3) 0.14766(17) 0.0444(10) Uani 1 1 d . . . . .
H33 H 0.2580 0.8105 0.1190 0.053 Uiso 1 1 calc R . . . .
C43 C -0.2619(4) 0.8926(3) 0.30483(16) 0.0429(9) Uani 1 1 d . . . . .
H43 H -0.3293 0.9144 0.2841 0.051 Uiso 1 1 calc R . . . .
C76 C 0.9269(5) 0.7064(4) 0.9194(2) 0.0635(14) Uani 1 1 d . . . . .
H76 H 0.9760 0.7408 0.8965 0.076 Uiso 1 1 calc R . . . .
C21 C 1.9278(5) 0.9819(3) 0.99501(18) 0.0498(11) Uani 1 1 d . . . . .
C6 C 1.6328(4) 0.6185(3) 1.33864(18) 0.0463(10) Uani 1 1 d . . . . .
H6 H 1.6098 0.6789 1.3527 0.056 Uiso 1 1 calc R . . . .
C64 C 0.2842(5) 0.8348(3) 0.67074(19) 0.0520(11) Uani 1 1 d . . . . .
C40 C -0.0613(4) 0.8292(4) 0.36685(17) 0.0502(11) Uani 1 1 d . . . . .
H40 H 0.0070 0.8089 0.3877 0.060 Uiso 1 1 calc R . . . .
C51 C -0.9293(5) 0.5187(3) 0.5071(2) 0.0571(12) Uani 1 1 d . . . . .
C37 C 0.4607(4) 0.9152(3) 0.16533(18) 0.0430(10) Uani 1 1 d . . . . .
C56 C 1.2776(5) 0.8028(4) 1.40512(18) 0.0530(11) Uani 1 1 d . . . . .
H56 H 1.2448 0.8078 1.4377 0.064 Uiso 1 1 calc R . . . .
C7 C 1.7637(4) 0.5914(3) 1.34437(19) 0.0487(11) Uani 1 1 d . . . . .
H7 H 1.8286 0.6340 1.3621 0.058 Uiso 1 1 calc R . . . .
C9 C 1.2054(4) 0.5558(4) 1.21511(17) 0.0542(12) Uani 1 1 d . . . . .
H9 H 1.1392 0.5303 1.2352 0.065 Uiso 1 1 calc R . . . .
C54 C 1.2737(5) 0.9846(4) 1.4043(2) 0.0540(12) Uani 1 1 d . . . . .
C35 C 0.2694(4) 0.9621(3) 0.21889(18) 0.0484(11) Uani 1 1 d . . . . .
H35 H 0.3284 1.0059 0.2387 0.058 Uiso 1 1 calc R . . . .
C57 C 1.2973(5) 0.7111(3) 1.38170(17) 0.0485(10) Uani 1 1 d . . . . .
H57 H 1.2779 0.6553 1.3986 0.058 Uiso 1 1 calc R . . . .
C75 C 0.4916(5) 0.7071(5) 0.8314(2) 0.0752(17) Uani 1 1 d . . . . .
H75 H 0.4003 0.6877 0.8304 0.090 Uiso 1 1 calc R . . . .
C11 C 1.2727(5) 0.6005(3) 1.13378(16) 0.0460(10) Uani 1 1 d . . . . .
C50 C -0.8318(6) 0.4575(4) 0.5203(3) 0.0721(16) Uani 1 1 d . . . . .
H50 H -0.8551 0.3909 0.5202 0.087 Uiso 1 1 calc R . . . .
C26 C -0.2581(4) 0.6497(3) 0.11444(18) 0.0485(10) Uani 1 1 d . . . . .
H26 H -0.2957 0.6436 0.0814 0.058 Uiso 1 1 calc R . . . .
C59 C 1.3772(4) 0.7875(3) 1.30867(17) 0.0463(10) Uani 1 1 d . . . . .
H59 H 1.4109 0.7832 1.2762 0.056 Uiso 1 1 calc R . . . .
C18 C 1.6607(4) 0.9126(3) 0.97638(17) 0.0463(10) Uani 1 1 d . . . . .
C14 C 1.2409(6) 0.6203(4) 1.07924(17) 0.0542(12) Uani 1 1 d . . . . .
C30 C -0.1762(5) 0.5765(3) 0.18736(17) 0.0476(10) Uani 1 1 d . . . . .
H30 H -0.1593 0.5211 0.2040 0.057 Uiso 1 1 calc R . . . .
C36 C 0.1353(4) 0.9512(3) 0.23114(18) 0.0462(10) Uani 1 1 d . . . . .
H36 H 0.1040 0.9886 0.2585 0.055 Uiso 1 1 calc R . . . .
C4 C 1.5725(4) 0.4655(3) 1.29192(19) 0.0496(11) Uani 1 1 d . . . . .
H4 H 1.5083 0.4228 1.2740 0.059 Uiso 1 1 calc R . . . .
C49 C -0.7019(6) 0.4910(4) 0.5337(2) 0.0695(15) Uani 1 1 d . . . . .
H49 H -0.6388 0.4475 0.5422 0.083 Uiso 1 1 calc R . . . .
C48 C -0.6649(6) 0.5896(4) 0.53457(18) 0.0571(12) Uani 1 1 d . . . . .
C44 C -0.2049(5) 0.8418(3) 0.44285(17) 0.0475(10) Uani 1 1 d . . . . .
C73 C 0.7067(5) 0.7090(4) 0.8734(2) 0.0549(12) Uani 1 1 d . . . . .
C29 C -0.1553(5) 0.6669(3) 0.21310(17) 0.0458(10) Uani 1 1 d . . . . .
H29 H -0.1220 0.6725 0.2467 0.055 Uiso 1 1 calc R . . . .
C12 C 1.4001(5) 0.6266(4) 1.15438(18) 0.0551(12) Uani 1 1 d . . . . .
H12 H 1.4664 0.6503 1.1337 0.066 Uiso 1 1 calc R . . . .
C53 C -0.7599(7) 0.6523(4) 0.5215(3) 0.0820(19) Uani 1 1 d . . . . .
H53 H -0.7366 0.7189 0.5222 0.098 Uiso 1 1 calc R . . . .
C70 C 0.5402(5) 0.7617(4) 0.7938(2) 0.0552(12) Uani 1 1 d . . . . .
C10 C 1.1770(5) 0.5646(4) 1.16443(18) 0.0570(12) Uani 1 1 d . . . . .
H10A H 1.0911 0.5458 1.1507 0.068 Uiso 1 1 calc R . . . .
C63 C 0.0627(5) 0.8265(4) 0.62405(19) 0.0571(12) Uani 1 1 d . . . . .
H63 H 0.0143 0.7959 0.6485 0.069 Uiso 1 1 calc R . . . .
C24 C -0.2243(5) 0.4698(4) 0.10634(19) 0.0500(11) Uani 1 1 d . . . . .
C74 C 0.5735(5) 0.6797(5) 0.8706(2) 0.0733(17) Uani 1 1 d . . . . .
H74 H 0.5375 0.6414 0.8950 0.088 Uiso 1 1 calc R . . . .
C71 C 0.6750(7) 0.7898(6) 0.7976(3) 0.109(3) Uani 1 1 d . . . . .
H71 H 0.7123 0.8269 0.7730 0.130 Uiso 1 1 calc R . . . .
C15 C 1.4525(5) 0.8077(4) 0.98794(18) 0.0541(12) Uani 1 1 d . . . . .
H15 H 1.4863 0.7758 1.0150 0.065 Uiso 1 1 calc R . . . .
C67 C 0.4542(5) 0.7913(3) 0.7508(2) 0.0533(12) Uani 1 1 d . . . . .
C1 C 1.9394(4) 0.4719(4) 1.3264(2) 0.0574(13) Uani 1 1 d . . . . .
C13 C 1.4307(4) 0.6179(4) 1.20492(17) 0.0519(11) Uani 1 1 d . . . . .
H13 H 1.5177 0.6343 1.2181 0.062 Uiso 1 1 calc R . . . .
C20 C 1.8466(17) 1.0280(18) 0.9625(8) 0.060(5) Uani 0.45(3) 1 d . . P A 1
H20 H 1.8803 1.0823 0.9469 0.072 Uiso 0.45(3) 1 calc R . P A 1
C78 C 0.8747(5) 0.6282(4) 0.9829(2) 0.0601(13) Uani 1 1 d . . . . .
H78 H 0.8813 0.5974 1.0130 0.072 Uiso 1 1 calc R . . . .
C60 C 1.3581(5) 0.8781(3) 1.33277(18) 0.0503(11) Uani 1 1 d . . . . .
H60 H 1.3806 0.9343 1.3165 0.060 Uiso 1 1 calc R . . . .
C39 C -0.0416(4) 0.8363(4) 0.31602(18) 0.0500(11) Uani 1 1 d . . . . .
H39 H 0.0394 0.8194 0.3026 0.060 Uiso 1 1 calc R . . . .
C61 C 0.1150(6) 0.8925(4) 0.5560(2) 0.0587(12) Uani 1 1 d . . . . .
H61 H 0.1082 0.9165 0.5240 0.070 Uiso 1 1 calc R . . . .
C16 C 1.3219(6) 0.8512(4) 0.9300(2) 0.0746(17) Uani 1 1 d . . . . .
H16 H 1.2466 0.8550 0.9085 0.089 Uiso 1 1 calc R . . . .
C62 C 0.2294(6) 0.8941(4) 0.5851(2) 0.0577(12) Uani 1 1 d . . . . .
H62 H 0.3145 0.9188 0.5772 0.069 Uiso 1 1 calc R . . . .
C45 C -0.4626(6) 0.7048(3) 0.53404(19) 0.0564(12) Uani 1 1 d . . . . .
H45 H -0.4961 0.7441 0.5100 0.068 Uiso 1 1 calc R . . . .
C3 C 1.7017(4) 0.4384(3) 1.2982(2) 0.0562(12) Uani 1 1 d . . . . .
H3 H 1.7242 0.3773 1.2851 0.067 Uiso 1 1 calc R . . . .
C77 C 0.7601(5) 0.6339(4) 0.9550(2) 0.0650(14) Uani 1 1 d . . . . .
H77 H 0.6747 0.6086 0.9621 0.078 Uiso 1 1 calc R . . . .
C17 C 1.4373(6) 0.9059(5) 0.9286(2) 0.0798(19) Uani 1 1 d . . . . .
H17 H 1.4560 0.9543 0.9066 0.096 Uiso 1 1 calc R . . . .
C65 C 0.4159(5) 0.8181(4) 0.6625(2) 0.0643(14) Uani 1 1 d . . . . .
H65 H 0.4490 0.8211 0.6301 0.077 Uiso 1 1 calc R . . . .
C68 C 0.3223(5) 0.8122(4) 0.7588(2) 0.0641(14) Uani 1 1 d . . . . .
H68 H 0.2897 0.8112 0.7914 0.077 Uiso 1 1 calc R . . . .
C69 C 0.2383(5) 0.8348(4) 0.71903(19) 0.0612(13) Uani 1 1 d . . . . .
H69 H 0.1505 0.8499 0.7251 0.073 Uiso 1 1 calc R . . . .
C46 C -0.3333(7) 0.6455(4) 0.5889(2) 0.0674(15) Uani 1 1 d . . . . .
H46 H -0.2593 0.6367 0.6102 0.081 Uiso 1 1 calc R . . . .
C66 C 0.4989(5) 0.7968(4) 0.7025(2) 0.0644(14) Uani 1 1 d . . . . .
H66 H 0.5882 0.7858 0.6965 0.077 Uiso 1 1 calc R . . . .
C52 C -0.8884(7) 0.6172(4) 0.5076(3) 0.0782(18) Uani 1 1 d . . . . .
H52 H -0.9505 0.6607 0.4982 0.094 Uiso 1 1 calc R . . . .
C19 C 1.7136(15) 0.9924(17) 0.9533(8) 0.054(4) Uani 0.45(3) 1 d . . P A 1
H19 H 1.6589 1.0231 0.9310 0.065 Uiso 0.45(3) 1 calc R . P A 1
C47 C -0.4471(7) 0.5884(4) 0.5847(2) 0.0718(16) Uani 1 1 d . . . . .
H47 H -0.4663 0.5333 0.6023 0.086 Uiso 1 1 calc R . . . .
C22 C 1.8696(18) 0.9056(11) 1.0197(8) 0.048(4) Uani 0.45(3) 1 d . . P A 1
H22 H 1.9208 0.8783 1.0444 0.057 Uiso 0.45(3) 1 calc R . P A 1
C23 C 1.7411(18) 0.8688(12) 1.0094(9) 0.054(5) Uani 0.45(3) 1 d . . P A 1
H23 H 1.7081 0.8140 1.0248 0.065 Uiso 0.45(3) 1 calc R . P A 1
C72 C 0.7569(6) 0.7641(6) 0.8372(3) 0.123(4) Uani 1 1 d . . . . .
H72 H 0.8477 0.7850 0.8390 0.147 Uiso 1 1 calc R . . . .
O1W O 0.9353(5) 0.1137(4) 0.1545(2) 0.1020(15) Uani 1 1 d . . . . .
H1WA H 0.8825 0.0676 0.1633 0.153 Uiso 1 1 d R . . . .
H1WB H 0.9469 0.1580 0.1788 0.153 Uiso 1 1 d R . . . .
O2W O 0.9436(6) 0.3102(4) 0.2007(2) 0.1227(19) Uani 1 1 d . . . . .
H2WA H 0.9531 0.3411 0.2281 0.184 Uiso 1 1 d R . . . .
H2WB H 0.8913 0.3352 0.1798 0.184 Uiso 1 1 d R . . . .
O3W O 0.4496(7) 0.9119(7) 0.5091(3) 0.189(4) Uani 1 1 d . . . . .
H3WA H 0.5135 0.9065 0.4888 0.283 Uiso 1 1 d R . . . .
H3WB H 0.3817 0.9315 0.4934 0.283 Uiso 1 1 d R . . . .
C22A C 1.8538(17) 0.9468(19) 1.0331(6) 0.070(5) Uani 0.55(3) 1 d . . P A 2
H22A H 1.8935 0.9458 1.0655 0.084 Uiso 0.55(3) 1 calc R . P A 2
C20A C 1.8638(12) 0.9789(15) 0.9468(6) 0.057(4) Uani 0.55(3) 1 d . . P A 2
H20A H 1.9130 1.0003 0.9201 0.069 Uiso 0.55(3) 1 calc R . P A 2
C19A C 1.7344(13) 0.9464(15) 0.9373(5) 0.055(4) Uani 0.55(3) 1 d . . P A 2
H19A H 1.6952 0.9468 0.9048 0.067 Uiso 0.55(3) 1 calc R . P A 2
C23A C 1.7197(16) 0.9124(18) 1.0241(6) 0.068(5) Uani 0.55(3) 1 d . . P A 2
H23A H 1.6703 0.8894 1.0505 0.082 Uiso 0.55(3) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O4 2.410(4) . ?
Cd1 O5 2.330(4) . ?
Cd1 N3 2.211(4) . ?
Cd1 O6 2.183(4) 2_666 ?
Cd1 N2 2.220(4) . ?
Cd1 C14 2.699(5) . ?
Cd2 O14 2.273(4) 2_677 ?
Cd2 O13 2.462(4) 2_677 ?
Cd2 O11 2.534(4) . ?
Cd2 O12 2.291(4) . ?
Cd2 N5 2.231(4) . ?
Cd2 N6 2.261(4) . ?
Cd2 C54 2.696(5) 2_677 ?
Cd2 C44 2.735(4) . ?
P1 O3 1.490(3) . ?
P1 C58 1.799(4) . ?
P1 C5 1.800(4) . ?
P1 C8 1.793(4) . ?
P2 O8 1.489(3) . ?
P2 C28 1.799(4) . ?
P2 C38 1.801(4) . ?
P2 C31 1.811(4) . ?
O14 Cd2 2.273(4) 2_677 ?
O14 C54 1.237(6) . ?
O4 C14 1.226(6) . ?
O5 C14 1.237(6) . ?
O1 H1 0.8200 . ?
O1 C1 1.299(6) . ?
O9 C37 1.198(6) . ?
O13 Cd2 2.462(4) 2_677 ?
O13 C54 1.237(6) . ?
O11 C44 1.247(6) . ?
N3 C76 1.306(6) . ?
N3 C78 1.364(6) . ?
O10 H10 0.8200 . ?
O10 C37 1.311(6) . ?
O7 C24 1.222(6) . ?
O2 C1 1.196(6) . ?
O12 C44 1.243(6) . ?
N5 C45 1.322(7) . ?
N5 C46 1.373(6) . ?
N6 C63 1.309(6) . ?
N6 C61 1.377(7) . ?
C58 C57 1.398(6) . ?
C58 C59 1.386(6) . ?
O6 Cd1 2.184(4) 2_666 ?
O6 C24 1.268(6) . ?
N2 C15 1.310(6) . ?
N2 C16 1.355(6) . ?
C5 C6 1.385(6) . ?
C5 C4 1.385(6) . ?
N1 C18 1.442(6) . ?
N1 C15 1.339(6) . ?
N1 C17 1.363(6) . ?
N7 C64 1.438(6) . ?
N7 C63 1.341(6) . ?
N7 C62 1.372(6) . ?
C28 C27 1.392(6) . ?
C28 C29 1.388(6) . ?
N4 C48 1.431(7) . ?
N4 C45 1.346(6) . ?
N4 C47 1.367(7) . ?
C38 C43 1.393(6) . ?
C38 C39 1.384(6) . ?
C8 C9 1.381(6) . ?
C8 C13 1.390(6) . ?
C34 C33 1.385(6) . ?
C34 C37 1.495(5) . ?
C34 C35 1.374(6) . ?
C31 C32 1.386(6) . ?
C31 C36 1.390(6) . ?
N8 C76 1.342(6) . ?
N8 C73 1.431(6) . ?
N8 C77 1.364(6) . ?
C55 C56 1.379(6) . ?
C55 C54 1.507(7) . ?
C55 C60 1.382(6) . ?
C25 C26 1.382(6) . ?
C25 C30 1.391(6) . ?
C25 C24 1.502(6) . ?
C27 H27 0.9300 . ?
C27 C26 1.373(6) . ?
C2 C7 1.371(6) . ?
C2 C1 1.498(6) . ?
C2 C3 1.380(6) . ?
C42 H42 0.9300 . ?
C42 C41 1.387(6) . ?
C42 C43 1.377(6) . ?
C41 C40 1.390(6) . ?
C41 C44 1.505(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.382(6) . ?
C33 H33 0.9300 . ?
C43 H43 0.9300 . ?
C76 H76 0.9300 . ?
C21 C21 1.500(9) 2_977 ?
C21 C20 1.375(17) . ?
C21 C22 1.383(17) . ?
C21 C22A 1.366(15) . ?
C21 C20A 1.396(15) . ?
C6 H6 0.9300 . ?
C6 C7 1.388(6) . ?
C64 C65 1.371(7) . ?
C64 C69 1.369(7) . ?
C40 H40 0.9300 . ?
C40 C39 1.372(6) . ?
C51 C51 1.492(11) 2_366 ?
C51 C50 1.382(8) . ?
C51 C52 1.388(7) . ?
C56 H56 0.9300 . ?
C56 C57 1.392(6) . ?
C7 H7 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.372(6) . ?
C54 Cd2 2.696(5) 2_677 ?
C35 H35 0.9300 . ?
C35 C36 1.389(6) . ?
C57 H57 0.9300 . ?
C75 H75 0.9300 . ?
C75 C70 1.372(8) . ?
C75 C74 1.385(8) . ?
C11 C14 1.510(6) . ?
C11 C12 1.377(6) . ?
C11 C10 1.365(7) . ?
C50 H50 0.9300 . ?
C50 C49 1.370(8) . ?
C26 H26 0.9300 . ?
C59 H59 0.9300 . ?
C59 C60 1.384(6) . ?
C18 C19 1.379(16) . ?
C18 C23 1.363(17) . ?
C18 C19A 1.379(12) . ?
C18 C23A 1.369(15) . ?
C30 H30 0.9300 . ?
C30 C29 1.371(6) . ?
C36 H36 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.373(6) . ?
C49 H49 0.9300 . ?
C49 C48 1.380(7) . ?
C48 C53 1.375(8) . ?
C73 C74 1.360(7) . ?
C73 C72 1.353(8) . ?
C29 H29 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.371(6) . ?
C53 H53 0.9300 . ?
C53 C52 1.365(9) . ?
C70 C71 1.371(8) . ?
C70 C67 1.494(7) . ?
C10 H10A 0.9300 . ?
C63 H63 0.9300 . ?
C74 H74 0.9300 . ?
C71 H71 0.9300 . ?
C71 C72 1.384(8) . ?
C15 H15 0.9300 . ?
C67 C68 1.386(7) . ?
C67 C66 1.371(8) . ?
C13 H13 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.39(2) . ?
C78 H78 0.9300 . ?
C78 C77 1.347(7) . ?
C60 H60 0.9300 . ?
C39 H39 0.9300 . ?
C61 H61 0.9300 . ?
C61 C62 1.349(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.336(7) . ?
C62 H62 0.9300 . ?
C45 H45 0.9300 . ?
C3 H3 0.9300 . ?
C77 H77 0.9300 . ?
C17 H17 0.9300 . ?
C65 H65 0.9300 . ?
C65 C66 1.376(7) . ?
C68 H68 0.9300 . ?
C68 C69 1.385(7) . ?
C69 H69 0.9300 . ?
C46 H46 0.9300 . ?
C46 C47 1.333(8) . ?
C66 H66 0.9300 . ?
C52 H52 0.9300 . ?
C19 H19 0.9300 . ?
C47 H47 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.36(2) . ?
C23 H23 0.9300 . ?
C72 H72 0.9300 . ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8500 . ?
O2W H2WA 0.8093 . ?
O2W H2WB 0.8510 . ?
O3W H3WA 0.8499 . ?
O3W H3WB 0.8505 . ?
C22A H22A 0.9300 . ?
C22A C23A 1.39(2) . ?
C20A H20A 0.9300 . ?
C20A C19A 1.345(17) . ?
C19A H19A 0.9300 . ?
C23A H23A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cd1 C14 27.02(15) . . ?
O5 Cd1 O4 54.25(14) . . ?
O5 Cd1 C14 27.23(15) . . ?
N3 Cd1 O4 87.81(14) . . ?
N3 Cd1 O5 141.49(15) . . ?
N3 Cd1 N2 115.14(15) . . ?
N3 Cd1 C14 114.61(16) . . ?
O6 Cd1 O4 107.24(16) 2_666 . ?
O6 Cd1 O5 92.25(16) 2_666 . ?
O6 Cd1 N3 106.89(16) 2_666 . ?
O6 Cd1 N2 110.58(15) 2_666 . ?
O6 Cd1 C14 100.90(14) 2_666 . ?
N2 Cd1 O4 126.17(16) . . ?
N2 Cd1 O5 87.18(14) . . ?
N2 Cd1 C14 107.78(15) . . ?
O14 Cd2 O13 54.41(14) 2_677 2_677 ?
O14 Cd2 O11 81.45(14) 2_677 . ?
O14 Cd2 O12 105.31(14) 2_677 . ?
O14 Cd2 C54 27.15(14) 2_677 2_677 ?
O14 Cd2 C44 91.85(14) 2_677 . ?
O13 Cd2 O11 117.41(16) 2_677 . ?
O13 Cd2 C54 27.26(15) 2_677 2_677 ?
O13 Cd2 C44 140.51(16) 2_677 . ?
O11 Cd2 C54 99.96(15) . 2_677 ?
O11 Cd2 C44 27.04(13) . . ?
O12 Cd2 O13 159.68(15) . 2_677 ?
O12 Cd2 O11 53.70(12) . . ?
O12 Cd2 C54 132.45(16) . 2_677 ?
O12 Cd2 C44 26.82(13) . . ?
N5 Cd2 O14 132.73(16) . 2_677 ?
N5 Cd2 O13 91.90(15) . 2_677 ?
N5 Cd2 O11 88.63(14) . . ?
N5 Cd2 O12 105.29(15) . . ?
N5 Cd2 N6 117.63(16) . . ?
N5 Cd2 C54 113.54(15) . 2_677 ?
N5 Cd2 C44 99.79(14) . . ?
N6 Cd2 O14 99.44(16) . 2_677 ?
N6 Cd2 O13 95.29(18) . 2_677 ?
N6 Cd2 O11 137.91(14) . . ?
N6 Cd2 O12 86.39(14) . . ?
N6 Cd2 C54 98.42(15) . 2_677 ?
N6 Cd2 C44 111.68(15) . . ?
C54 Cd2 C44 116.77(16) 2_677 . ?
O3 P1 C58 111.09(18) . . ?
O3 P1 C5 111.13(17) . . ?
O3 P1 C8 112.97(18) . . ?
C58 P1 C5 107.68(18) . . ?
C8 P1 C58 107.88(19) . . ?
C8 P1 C5 105.81(18) . . ?
O8 P2 C28 112.73(18) . . ?
O8 P2 C38 112.85(18) . . ?
O8 P2 C31 111.28(17) . . ?
C28 P2 C38 106.48(19) . . ?
C28 P2 C31 104.25(18) . . ?
C38 P2 C31 108.76(18) . . ?
C54 O14 Cd2 95.9(3) . 2_677 ?
C14 O4 Cd1 89.8(3) . . ?
C14 O5 Cd1 93.3(3) . . ?
C1 O1 H1 109.5 . . ?
C54 O13 Cd2 87.0(3) . 2_677 ?
C44 O11 Cd2 85.5(3) . . ?
C76 N3 Cd1 129.1(3) . . ?
C76 N3 C78 105.1(4) . . ?
C78 N3 Cd1 124.4(3) . . ?
C37 O10 H10 109.5 . . ?
C44 O12 Cd2 96.9(3) . . ?
C45 N5 Cd2 123.3(3) . . ?
C45 N5 C46 105.5(5) . . ?
C46 N5 Cd2 131.0(4) . . ?
C63 N6 Cd2 134.8(4) . . ?
C63 N6 C61 105.5(4) . . ?
C61 N6 Cd2 119.3(3) . . ?
C57 C58 P1 117.4(3) . . ?
C59 C58 P1 123.5(3) . . ?
C59 C58 C57 119.1(4) . . ?
C24 O6 Cd1 110.1(3) . 2_666 ?
C15 N2 Cd1 124.6(3) . . ?
C15 N2 C16 105.3(4) . . ?
C16 N2 Cd1 128.9(3) . . ?
C6 C5 P1 123.4(3) . . ?
C6 C5 C4 119.0(4) . . ?
C4 C5 P1 117.6(3) . . ?
C15 N1 C18 127.2(4) . . ?
C15 N1 C17 105.7(4) . . ?
C17 N1 C18 127.1(4) . . ?
C63 N7 C64 126.3(4) . . ?
C63 N7 C62 106.8(4) . . ?
C62 N7 C64 126.8(4) . . ?
C27 C28 P2 118.2(3) . . ?
C29 C28 P2 121.9(3) . . ?
C29 C28 C27 119.3(4) . . ?
C45 N4 C48 126.7(4) . . ?
C45 N4 C47 106.4(5) . . ?
C47 N4 C48 126.8(4) . . ?
C43 C38 P2 117.1(3) . . ?
C39 C38 P2 123.5(3) . . ?
C39 C38 C43 119.2(4) . . ?
C9 C8 P1 119.8(3) . . ?
C9 C8 C13 118.5(4) . . ?
C13 C8 P1 121.6(3) . . ?
C33 C34 C37 118.3(4) . . ?
C35 C34 C33 119.9(4) . . ?
C35 C34 C37 121.8(4) . . ?
C32 C31 P2 120.0(3) . . ?
C32 C31 C36 119.8(4) . . ?
C36 C31 P2 120.1(3) . . ?
C76 N8 C73 126.2(4) . . ?
C76 N8 C77 106.0(4) . . ?
C77 N8 C73 127.8(4) . . ?
C56 C55 C54 120.6(4) . . ?
C56 C55 C60 119.1(4) . . ?
C60 C55 C54 120.2(4) . . ?
C26 C25 C30 118.2(4) . . ?
C26 C25 C24 121.3(4) . . ?
C30 C25 C24 120.3(4) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 C28 119.4(4) . . ?
C26 C27 H27 120.3 . . ?
C7 C2 C1 122.5(4) . . ?
C7 C2 C3 120.0(4) . . ?
C3 C2 C1 117.5(4) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C43 C42 C41 120.9(4) . . ?
C42 C41 C40 118.9(4) . . ?
C42 C41 C44 121.0(4) . . ?
C40 C41 C44 120.0(4) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.3(4) . . ?
C33 C32 H32 119.9 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 C34 119.9(4) . . ?
C32 C33 H33 120.0 . . ?
C38 C43 H43 120.1 . . ?
C42 C43 C38 119.9(4) . . ?
C42 C43 H43 120.1 . . ?
N3 C76 N8 112.4(4) . . ?
N3 C76 H76 123.8 . . ?
N8 C76 H76 123.8 . . ?
C20 C21 C21 120.1(8) . 2_977 ?
C20 C21 C22 117.7(10) . . ?
C22 C21 C21 122.1(8) . 2_977 ?
C22A C21 C21 120.7(8) . 2_977 ?
C22A C21 C20A 116.8(9) . . ?
C20A C21 C21 122.5(7) . 2_977 ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.8(4) . . ?
C7 C6 H6 120.1 . . ?
C65 C64 N7 120.0(5) . . ?
C69 C64 N7 120.3(4) . . ?
C69 C64 C65 119.7(5) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 C41 120.3(4) . . ?
C39 C40 H40 119.8 . . ?
C50 C51 C51 122.0(5) . 2_366 ?
C50 C51 C52 116.2(5) . . ?
C52 C51 C51 121.8(6) . 2_366 ?
O9 C37 O10 124.2(4) . . ?
O9 C37 C34 123.2(4) . . ?
O10 C37 C34 112.6(4) . . ?
C55 C56 H56 119.6 . . ?
C55 C56 C57 120.8(4) . . ?
C57 C56 H56 119.6 . . ?
C2 C7 C6 120.4(4) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(4) . . ?
C10 C9 H9 119.8 . . ?
O14 C54 Cd2 57.0(3) . 2_677 ?
O14 C54 C55 117.6(5) . . ?
O13 C54 Cd2 65.8(3) . 2_677 ?
O13 C54 O14 122.8(5) . . ?
O13 C54 C55 119.6(5) . . ?
C55 C54 Cd2 174.4(4) . 2_677 ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.6(4) . . ?
C36 C35 H35 119.7 . . ?
C58 C57 H57 120.1 . . ?
C56 C57 C58 119.8(4) . . ?
C56 C57 H57 120.1 . . ?
C70 C75 H75 118.8 . . ?
C70 C75 C74 122.3(5) . . ?
C74 C75 H75 118.8 . . ?
C12 C11 C14 118.7(4) . . ?
C10 C11 C14 122.2(4) . . ?
C10 C11 C12 118.9(4) . . ?
C51 C50 H50 118.7 . . ?
C49 C50 C51 122.5(5) . . ?
C49 C50 H50 118.7 . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.6(4) . . ?
C27 C26 H26 119.2 . . ?
C58 C59 H59 119.8 . . ?
C60 C59 C58 120.3(4) . . ?
C60 C59 H59 119.8 . . ?
C19 C18 N1 119.8(7) . . ?
C23 C18 N1 121.4(8) . . ?
C23 C18 C19 118.8(10) . . ?
C19A C18 N1 118.4(6) . . ?
C23A C18 N1 121.8(7) . . ?
C23A C18 C19A 119.9(8) . . ?
O4 C14 Cd1 63.2(3) . . ?
O4 C14 O5 122.7(5) . . ?
O4 C14 C11 118.9(5) . . ?
O5 C14 Cd1 59.5(3) . . ?
O5 C14 C11 118.3(5) . . ?
C11 C14 Cd1 177.4(4) . . ?
C25 C30 H30 119.7 . . ?
C29 C30 C25 120.7(4) . . ?
C29 C30 H30 119.7 . . ?
C31 C36 H36 120.3 . . ?
C35 C36 C31 119.4(4) . . ?
C35 C36 H36 120.3 . . ?
C5 C4 H4 119.5 . . ?
C3 C4 C5 121.0(4) . . ?
C3 C4 H4 119.5 . . ?
C50 C49 H49 120.1 . . ?
C50 C49 C48 119.8(5) . . ?
C48 C49 H49 120.1 . . ?
C49 C48 N4 120.2(5) . . ?
C53 C48 N4 120.9(5) . . ?
C53 C48 C49 118.9(6) . . ?
O11 C44 Cd2 67.5(3) . . ?
O11 C44 C41 119.0(4) . . ?
O12 C44 Cd2 56.3(2) . . ?
O12 C44 O11 123.1(4) . . ?
O12 C44 C41 117.8(4) . . ?
C41 C44 Cd2 168.6(3) . . ?
C74 C73 N8 121.4(5) . . ?
C72 C73 N8 119.6(4) . . ?
C72 C73 C74 118.9(5) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.4(4) . . ?
C30 C29 H29 119.8 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.9(4) . . ?
C13 C12 H12 119.6 . . ?
C48 C53 H53 119.8 . . ?
C52 C53 C48 120.4(5) . . ?
C52 C53 H53 119.8 . . ?
C75 C70 C67 123.3(5) . . ?
C71 C70 C75 116.3(5) . . ?
C71 C70 C67 120.4(5) . . ?
C9 C10 H10A 119.5 . . ?
C11 C10 C9 121.1(4) . . ?
C11 C10 H10A 119.5 . . ?
N6 C63 N7 111.8(5) . . ?
N6 C63 H63 124.1 . . ?
N7 C63 H63 124.1 . . ?
O7 C24 O6 123.5(5) . . ?
O7 C24 C25 120.9(4) . . ?
O6 C24 C25 115.5(4) . . ?
C75 C74 H74 120.1 . . ?
C73 C74 C75 119.9(5) . . ?
C73 C74 H74 120.1 . . ?
C70 C71 H71 119.2 . . ?
C70 C71 C72 121.6(6) . . ?
C72 C71 H71 119.2 . . ?
N2 C15 N1 112.1(4) . . ?
N2 C15 H15 124.0 . . ?
N1 C15 H15 124.0 . . ?
C68 C67 C70 119.8(5) . . ?
C66 C67 C70 122.7(5) . . ?
C66 C67 C68 117.5(5) . . ?
O1 C1 C2 113.3(4) . . ?
O2 C1 O1 123.4(4) . . ?
O2 C1 C2 123.3(5) . . ?
C8 C13 H13 120.0 . . ?
C12 C13 C8 120.1(4) . . ?
C12 C13 H13 120.0 . . ?
C21 C20 H20 120.4 . . ?
C21 C20 C19 119.2(12) . . ?
C19 C20 H20 120.4 . . ?
N3 C78 H78 125.1 . . ?
C77 C78 N3 109.9(5) . . ?
C77 C78 H78 125.1 . . ?
C55 C60 C59 120.9(4) . . ?
C55 C60 H60 119.6 . . ?
C59 C60 H60 119.6 . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.8(4) . . ?
C40 C39 H39 119.6 . . ?
N6 C61 H61 125.2 . . ?
C62 C61 N6 109.6(5) . . ?
C62 C61 H61 125.2 . . ?
N2 C16 H16 125.1 . . ?
C17 C16 N2 109.8(5) . . ?
C17 C16 H16 125.1 . . ?
N7 C62 H62 126.9 . . ?
C61 C62 N7 106.3(5) . . ?
C61 C62 H62 126.9 . . ?
N5 C45 N4 111.2(4) . . ?
N5 C45 H45 124.4 . . ?
N4 C45 H45 124.4 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(4) . . ?
C4 C3 H3 120.1 . . ?
N8 C77 H77 126.7 . . ?
C78 C77 N8 106.6(4) . . ?
C78 C77 H77 126.7 . . ?
N1 C17 H17 126.4 . . ?
C16 C17 N1 107.1(4) . . ?
C16 C17 H17 126.4 . . ?
C64 C65 H65 120.2 . . ?
C64 C65 C66 119.7(5) . . ?
C66 C65 H65 120.2 . . ?
C67 C68 H68 119.6 . . ?
C69 C68 C67 120.9(5) . . ?
C69 C68 H68 119.6 . . ?
C64 C69 C68 120.1(5) . . ?
C64 C69 H69 120.0 . . ?
C68 C69 H69 120.0 . . ?
N5 C46 H46 125.2 . . ?
C47 C46 N5 109.6(5) . . ?
C47 C46 H46 125.2 . . ?
C67 C66 C65 122.1(5) . . ?
C67 C66 H66 119.0 . . ?
C65 C66 H66 119.0 . . ?
C51 C52 H52 118.9 . . ?
C53 C52 C51 122.1(5) . . ?
C53 C52 H52 118.9 . . ?
C18 C19 C20 121.5(12) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
N4 C47 H47 126.3 . . ?
C46 C47 N4 107.3(5) . . ?
C46 C47 H47 126.3 . . ?
C21 C22 H22 118.6 . . ?
C23 C22 C21 122.8(13) . . ?
C23 C22 H22 118.6 . . ?
C18 C23 H23 120.2 . . ?
C22 C23 C18 119.6(13) . . ?
C22 C23 H23 120.2 . . ?
C73 C72 C71 120.9(5) . . ?
C73 C72 H72 119.5 . . ?
C71 C72 H72 119.5 . . ?
H1WA O1W H1WB 109.5 . . ?
H2WA O2W H2WB 113.4 . . ?
H3WA O3W H3WB 109.5 . . ?
C21 C22A H22A 119.5 . . ?
C21 C22A C23A 121.1(12) . . ?
C23A C22A H22A 119.5 . . ?
C21 C20A H20A 118.4 . . ?
C19A C20A C21 123.2(10) . . ?
C19A C20A H20A 118.4 . . ?
C18 C19A H19A 120.4 . . ?
C20A C19A C18 119.1(10) . . ?
C20A C19A H19A 120.4 . . ?
C18 C23A C22A 119.9(11) . . ?
C18 C23A H23A 120.1 . . ?
C22A C23A H23A 120.1 . . ?

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 O4 C14 O5 0.0(6) . . . . ?
Cd1 O4 C14 C11 178.3(4) . . . . ?
Cd1 O5 C14 O4 0.0(6) . . . . ?
Cd1 O5 C14 C11 -178.3(4) . . . . ?
Cd1 N3 C76 N8 166.7(4) . . . . ?
Cd1 N3 C78 C77 -167.5(4) . . . . ?
Cd1 O6 C24 O7 -15.2(6) 2_666 . . . ?
Cd1 O6 C24 C25 162.6(3) 2_666 . . . ?
Cd1 N2 C15 N1 167.6(3) . . . . ?
Cd1 N2 C16 C17 -167.6(5) . . . . ?
Cd2 O14 C54 O13 -0.6(6) 2_677 . . . ?
Cd2 O14 C54 C55 -178.2(3) 2_677 . . . ?
Cd2 O13 C54 O14 0.5(6) 2_677 . . . ?
Cd2 O13 C54 C55 178.1(4) 2_677 . . . ?
Cd2 O11 C44 O12 8.4(5) . . . . ?
Cd2 O11 C44 C41 -169.6(4) . . . . ?
Cd2 O12 C44 O11 -9.3(5) . . . . ?
Cd2 O12 C44 C41 168.7(3) . . . . ?
Cd2 N5 C45 N4 -175.0(3) . . . . ?
Cd2 N5 C46 C47 174.6(4) . . . . ?
Cd2 N6 C63 N7 -172.0(3) . . . . ?
Cd2 N6 C61 C62 173.7(3) . . . . ?
P1 C58 C57 C56 -177.5(4) . . . . ?
P1 C58 C59 C60 178.1(3) . . . . ?
P1 C5 C6 C7 178.2(4) . . . . ?
P1 C5 C4 C3 -177.5(4) . . . . ?
P1 C8 C9 C10 174.8(4) . . . . ?
P1 C8 C13 C12 -174.5(4) . . . . ?
P2 C28 C27 C26 167.1(3) . . . . ?
P2 C28 C29 C30 -167.6(3) . . . . ?
P2 C38 C43 C42 174.7(3) . . . . ?
P2 C38 C39 C40 -175.0(4) . . . . ?
P2 C31 C32 C33 177.1(3) . . . . ?
P2 C31 C36 C35 -178.6(3) . . . . ?
O3 P1 C58 C57 23.0(4) . . . . ?
O3 P1 C58 C59 -155.7(3) . . . . ?
O3 P1 C5 C6 -118.7(4) . . . . ?
O3 P1 C5 C4 58.6(4) . . . . ?
O3 P1 C8 C9 26.4(4) . . . . ?
O3 P1 C8 C13 -155.5(4) . . . . ?
O8 P2 C28 C27 28.1(4) . . . . ?
O8 P2 C28 C29 -161.0(3) . . . . ?
O8 P2 C38 C43 34.1(4) . . . . ?
O8 P2 C38 C39 -151.3(4) . . . . ?
O8 P2 C31 C32 -95.5(4) . . . . ?
O8 P2 C31 C36 80.4(4) . . . . ?
N3 C78 C77 N8 0.1(7) . . . . ?
N5 C46 C47 N4 -0.2(7) . . . . ?
N6 C61 C62 N7 -0.1(6) . . . . ?
C58 P1 C5 C6 3.2(4) . . . . ?
C58 P1 C5 C4 -179.5(3) . . . . ?
C58 P1 C8 C9 -96.7(4) . . . . ?
C58 P1 C8 C13 81.3(4) . . . . ?
C58 C59 C60 C55 -1.1(7) . . . . ?
N2 C16 C17 N1 1.0(8) . . . . ?
C5 P1 C58 C57 -98.9(3) . . . . ?
C5 P1 C58 C59 82.4(4) . . . . ?
C5 P1 C8 C9 148.2(4) . . . . ?
C5 P1 C8 C13 -33.7(4) . . . . ?
C5 C6 C7 C2 -0.6(7) . . . . ?
C5 C4 C3 C2 -1.1(8) . . . . ?
N1 C18 C19 C20 -179.3(12) . . . . ?
N1 C18 C23 C22 -178.4(11) . . . . ?
N1 C18 C19A C20A -179.5(10) . . . . ?
N1 C18 C23A C22A 179.7(11) . . . . ?
N7 C64 C65 C66 -176.8(5) . . . . ?
N7 C64 C69 C68 176.1(5) . . . . ?
C28 P2 C38 C43 -90.1(3) . . . . ?
C28 P2 C38 C39 84.5(4) . . . . ?
C28 P2 C31 C32 26.3(4) . . . . ?
C28 P2 C31 C36 -157.8(3) . . . . ?
C28 C27 C26 C25 -0.1(7) . . . . ?
N4 C48 C53 C52 -179.1(6) . . . . ?
C38 P2 C28 C27 152.4(3) . . . . ?
C38 P2 C28 C29 -36.8(4) . . . . ?
C38 P2 C31 C32 139.6(3) . . . . ?
C38 P2 C31 C36 -44.5(4) . . . . ?
C8 P1 C58 C57 147.4(3) . . . . ?
C8 P1 C58 C59 -31.4(4) . . . . ?
C8 P1 C5 C6 118.3(4) . . . . ?
C8 P1 C5 C4 -64.4(4) . . . . ?
C8 C9 C10 C11 1.0(8) . . . . ?
C34 C35 C36 C31 1.6(7) . . . . ?
C31 P2 C28 C27 -92.7(3) . . . . ?
C31 P2 C28 C29 78.1(4) . . . . ?
C31 P2 C38 C43 158.1(3) . . . . ?
C31 P2 C38 C39 -27.3(4) . . . . ?
C31 C32 C33 C34 1.4(7) . . . . ?
N8 C73 C74 C75 178.3(6) . . . . ?
N8 C73 C72 C71 -179.5(8) . . . . ?
C55 C56 C57 C58 -0.1(7) . . . . ?
C25 C30 C29 C28 1.8(7) . . . . ?
C27 C28 C29 C30 3.2(6) . . . . ?
C42 C41 C40 C39 -1.7(7) . . . . ?
C42 C41 C44 Cd2 -120.9(16) . . . . ?
C42 C41 C44 O11 1.3(7) . . . . ?
C42 C41 C44 O12 -176.8(4) . . . . ?
C41 C42 C43 C38 -0.1(7) . . . . ?
C41 C40 C39 C38 1.4(7) . . . . ?
C32 C31 C36 C35 -2.7(7) . . . . ?
C33 C34 C37 O9 14.5(6) . . . . ?
C33 C34 C37 O10 -165.0(4) . . . . ?
C33 C34 C35 C36 1.1(7) . . . . ?
C43 C38 C39 C40 -0.5(7) . . . . ?
C43 C42 C41 C40 1.0(7) . . . . ?
C43 C42 C41 C44 -179.2(4) . . . . ?
C76 N3 C78 C77 -0.2(7) . . . . ?
C76 N8 C73 C74 177.4(6) . . . . ?
C76 N8 C73 C72 -3.8(9) . . . . ?
C76 N8 C77 C78 0.0(6) . . . . ?
C21 C21 C20 C19 179.2(12) 2_977 . . . ?
C21 C21 C22 C23 -176.8(12) 2_977 . . . ?
C21 C21 C22A C23A -179.7(12) 2_977 . . . ?
C21 C21 C20A C19A 179.9(10) 2_977 . . . ?
C21 C20 C19 C18 1(2) . . . . ?
C21 C22 C23 C18 -5(2) . . . . ?
C21 C22A C23A C18 1(2) . . . . ?
C21 C20A C19A C18 -1.2(19) . . . . ?
C6 C5 C4 C3 -0.1(7) . . . . ?
C64 N7 C63 N6 -178.2(4) . . . . ?
C64 N7 C62 C61 178.0(4) . . . . ?
C64 C65 C66 C67 0.2(9) . . . . ?
C40 C41 C44 Cd2 58.8(19) . . . . ?
C40 C41 C44 O11 -178.9(4) . . . . ?
C40 C41 C44 O12 3.0(7) . . . . ?
C51 C51 C50 C49 -179.7(6) 2_366 . . . ?
C51 C51 C52 C53 178.7(7) 2_366 . . . ?
C51 C50 C49 C48 0.4(9) . . . . ?
C37 C34 C33 C32 175.3(4) . . . . ?
C37 C34 C35 C36 -176.8(4) . . . . ?
C56 C55 C54 O14 3.4(7) . . . . ?
C56 C55 C54 O13 -174.3(5) . . . . ?
C56 C55 C60 C59 2.3(7) . . . . ?
C7 C2 C1 O1 -3.8(7) . . . . ?
C7 C2 C1 O2 178.2(6) . . . . ?
C7 C2 C3 C4 1.4(8) . . . . ?
C9 C8 C13 C12 3.5(7) . . . . ?
C54 C55 C56 C57 174.9(4) . . . . ?
C54 C55 C60 C59 -174.3(4) . . . . ?
C35 C34 C33 C32 -2.6(6) . . . . ?
C35 C34 C37 O9 -167.6(4) . . . . ?
C35 C34 C37 O10 12.9(6) . . . . ?
C57 C58 C59 C60 -0.7(6) . . . . ?
C75 C70 C71 C72 0.0(12) . . . . ?
C75 C70 C67 C68 34.6(8) . . . . ?
C75 C70 C67 C66 -144.0(6) . . . . ?
C11 C12 C13 C8 -1.5(8) . . . . ?
C50 C51 C52 C53 -1.5(10) . . . . ?
C50 C49 C48 N4 178.2(5) . . . . ?
C50 C49 C48 C53 -0.4(9) . . . . ?
C26 C25 C30 C29 -5.8(6) . . . . ?
C26 C25 C24 O7 -179.2(4) . . . . ?
C26 C25 C24 O6 2.9(6) . . . . ?
C59 C58 C57 C56 1.3(6) . . . . ?
C18 N1 C15 N2 -177.0(4) . . . . ?
C18 N1 C17 C16 176.9(5) . . . . ?
C14 C11 C12 C13 174.3(5) . . . . ?
C14 C11 C10 C9 -173.9(5) . . . . ?
C30 C25 C26 C27 4.9(6) . . . . ?
C30 C25 C24 O7 4.9(6) . . . . ?
C30 C25 C24 O6 -173.1(4) . . . . ?
C36 C31 C32 C33 1.2(6) . . . . ?
C4 C5 C6 C7 1.0(7) . . . . ?
C49 C48 C53 C52 -0.5(10) . . . . ?
C48 N4 C45 N5 178.0(4) . . . . ?
C48 N4 C47 C46 -178.0(5) . . . . ?
C48 C53 C52 C51 1.5(11) . . . . ?
C44 C41 C40 C39 178.6(4) . . . . ?
C73 N8 C76 N3 -179.9(5) . . . . ?
C73 N8 C77 C78 179.7(5) . . . . ?
C29 C28 C27 C26 -4.0(6) . . . . ?
C12 C11 C14 O4 -164.4(5) . . . . ?
C12 C11 C14 O5 13.9(7) . . . . ?
C12 C11 C10 C9 1.1(8) . . . . ?
C70 C75 C74 C73 1.4(10) . . . . ?
C70 C71 C72 C73 0.9(15) . . . . ?
C70 C67 C68 C69 -176.6(5) . . . . ?
C70 C67 C66 C65 175.8(5) . . . . ?
C10 C11 C14 O4 10.5(8) . . . . ?
C10 C11 C14 O5 -171.1(5) . . . . ?
C10 C11 C12 C13 -0.8(8) . . . . ?
C63 N6 C61 C62 -0.2(6) . . . . ?
C63 N7 C64 C65 147.5(5) . . . . ?
C63 N7 C64 C69 -32.4(7) . . . . ?
C63 N7 C62 C61 0.4(5) . . . . ?
C24 C25 C26 C27 -171.1(4) . . . . ?
C24 C25 C30 C29 170.3(4) . . . . ?
C74 C75 C70 C71 -1.2(10) . . . . ?
C74 C75 C70 C67 179.4(6) . . . . ?
C74 C73 C72 C71 -0.7(13) . . . . ?
C71 C70 C67 C68 -144.9(7) . . . . ?
C71 C70 C67 C66 36.5(8) . . . . ?
C15 N2 C16 C17 -0.3(7) . . . . ?
C15 N1 C18 C19 -173.0(13) . . . . ?
C15 N1 C18 C23 7.0(14) . . . . ?
C15 N1 C18 C19A 149.4(12) . . . . ?
C15 N1 C18 C23A -30.0(15) . . . . ?
C15 N1 C17 C16 -1.2(7) . . . . ?
C67 C70 C71 C72 179.5(8) . . . . ?
C67 C68 C69 C64 1.2(9) . . . . ?
C1 C2 C7 C6 176.1(5) . . . . ?
C1 C2 C3 C4 -175.4(5) . . . . ?
C13 C8 C9 C10 -3.3(7) . . . . ?
C20 C21 C22 C23 6.7(19) . . . . ?
C78 N3 C76 N8 0.2(7) . . . . ?
C60 C55 C56 C57 -1.7(7) . . . . ?
C60 C55 C54 O14 179.9(5) . . . . ?
C60 C55 C54 O13 2.2(7) . . . . ?
C39 C38 C43 C42 -0.2(6) . . . . ?
C61 N6 C63 N7 0.4(6) . . . . ?
C16 N2 C15 N1 -0.5(6) . . . . ?
C62 N7 C64 C65 -29.7(7) . . . . ?
C62 N7 C64 C69 150.4(5) . . . . ?
C62 N7 C63 N6 -0.5(6) . . . . ?
C45 N5 C46 C47 0.0(6) . . . . ?
C45 N4 C48 C49 150.3(5) . . . . ?
C45 N4 C48 C53 -31.2(8) . . . . ?
C45 N4 C47 C46 0.2(6) . . . . ?
C3 C2 C7 C6 -0.6(7) . . . . ?
C3 C2 C1 O1 173.0(5) . . . . ?
C3 C2 C1 O2 -5.0(9) . . . . ?
C77 N8 C76 N3 -0.2(7) . . . . ?
C77 N8 C73 C74 -2.2(9) . . . . ?
C77 N8 C73 C72 176.6(7) . . . . ?
C17 N1 C18 C19 9.4(15) . . . . ?
C17 N1 C18 C23 -170.7(13) . . . . ?
C17 N1 C18 C19A -28.2(13) . . . . ?
C17 N1 C18 C23A 152.3(14) . . . . ?
C17 N1 C15 N2 1.1(6) . . . . ?
C65 C64 C69 C68 -3.8(8) . . . . ?
C68 C67 C66 C65 -2.8(8) . . . . ?
C69 C64 C65 C66 3.1(8) . . . . ?
C46 N5 C45 N4 0.1(6) . . . . ?
C66 C67 C68 C69 2.0(8) . . . . ?
C52 C51 C50 C49 0.6(9) . . . . ?
C19 C18 C23 C22 1.5(19) . . . . ?
C47 N4 C48 C49 -31.9(8) . . . . ?
C47 N4 C48 C53 146.7(6) . . . . ?
C47 N4 C45 N5 -0.2(6) . . . . ?
C22 C21 C20 C19 -4(2) . . . . ?
C23 C18 C19 C20 0.7(19) . . . . ?
C72 C73 C74 C75 -0.5(10) . . . . ?
C22A C21 C20A C19A 2.1(17) . . . . ?
C20A C21 C22A C23A -1.8(19) . . . . ?
C19A C18 C23A C22A 0.3(19) . . . . ?
C23A C18 C19A C20A -0.1(17) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
