# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2015

####################################################################### 
# 
# 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-d
_database_code_depnum_ccdc_archive 'CCDC 1420035'
_audit_update_record             
;
2015-11-24 deposited with the CCDC.
2015-12-10 downloaded from the CCDC.
;
_audit_creation_date             2015-11-20
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.09.21 svn.r3230 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H22 Cd1.5 N4 O7'
_chemical_formula_sum            'C29 H22 Cd1.50 N4 O7'
_chemical_formula_weight         707.10
_chemical_absolute_configuration rm
_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'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.7377(5)
_cell_length_b                   21.1254(8)
_cell_length_c                   11.7487(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3906.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4951
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.6910
_cell_measurement_theta_min      4.2950
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.932
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Empirical absorption correction using spherical harmonics,implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10122
_diffrn_reflns_point_group_measured_fraction_full 0.918
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.984
_diffrn_reflns_theta_min         3.502
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova (Cu) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed X-ray tube'
_reflns_Friedel_coverage         0.644
_reflns_Friedel_fraction_full    0.819
_reflns_Friedel_fraction_max     0.814
_reflns_number_gt                5894
_reflns_number_total             6524
_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         0.976
_refine_diff_density_min         -1.105
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 
;
 Flack x determined using 2111 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         6524
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0717P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1143
_refine_special_details          ?
_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
2. Restrained distances
 C24B-C23B = C24A-C23A = C24A-C20 = C24B-C20 = C21A-C20 = C21B-C20 = C22A-C21A
 = C22B-C21B
 1.4 with sigma of 0.01
 N3-C23B = N3-C23A = N3-C22A = N3-C22B
 1.33 with sigma of 0.01
3. Restrained planarity
 N3, C20, C21A, C24A, C23A, C22A
 with sigma of 0.1
 N3, C20, C22B, C21B, C24B, C23B
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N3 \\sim C20 \\sim C21A \\sim C24A \\sim C23A \\sim C22A \\sim C22B \\sim C21B
\\sim C24B \\sim C23B: within 2A with sigma of 0.003 and sigma for terminal
atoms of 0.006
Uanis(C4A) \\sim Ueq, Uanis(C4B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Fixed Sof: C21A(0.73714) H21A(0.73714) C24A(0.73714) H24A(0.73714)
 C23A(0.73714) H23A(0.73714) C22A(0.73714) H22A(0.73714) C22B(0.26286)
 H22B(0.26286) C21B(0.26286) H21B(0.26286) C24B(0.26286) H24B(0.26286)
 C23B(0.26286) H23B(0.26286) H3AA(0.75) H3AB(0.75) H3BC(0.25) H3BD(0.25)
 H5AA(0.75) H5AB(0.75) H5BC(0.25) H5BD(0.25) C4A(0.75) H4AA(0.75) H4AB(0.75)
 C4B(0.25) H4BA(0.25) H4BB(0.25)
6.a Ternary CH refined with riding coordinates:
 C2(H2)
6.b Secondary CH2 refined with riding coordinates:
 C3(H3AA,H3AB), C3(H3BC,H3BD), C5(H5AA,H5AB), C5(H5BC,H5BD), C4A(H4AA,H4AB),
 C4B(H4BA,H4BB)
6.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C30(H30), C29(H29), C15(H15), C18(H18), C25(H25), C21A(H21A),
 C24A(H24A), C23A(H23A), C22A(H22A), C22B(H22B), C21B(H21B), C24B(H24B),
 C23B(H23B), C26(H26), C16(H16), C10(H10), C12(H12), C8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 1.25157(3) 0.41183(2) 0.36997(4) 0.03369(15) Uani 1 1 d . . . . .
Cd2 Cd 0.5000 0.5000 0.39547(5) 0.03118(17) Uani 1 2 d S T P . .
C27 C 0.5000 0.5000 0.8294(7) 0.036(2) Uani 1 2 d S T P . .
C17 C 1.2534(6) 0.4126(4) -0.0679(6) 0.0467(18) Uani 1 1 d . . . . .
N2 N 1.2461(5) 0.4106(3) 0.1711(5) 0.0463(15) Uani 1 1 d . . . . .
C28 C 0.5000 0.5000 0.9620(7) 0.038(2) Uani 1 2 d S T P . .
N3 N 1.2629(5) 0.4133(3) -0.4317(5) 0.0537(13) Uani 1 1 d D U . . .
C20 C 1.2591(6) 0.4127(3) -0.1894(7) 0.0559(14) Uani 1 1 d D U . . .
N5 N 0.5000 0.5000 1.1957(7) 0.0374(17) Uani 1 2 d S T P . .
O2 O 0.7836(3) 0.4802(2) 0.3564(6) 0.0415(13) Uani 1 1 d . . . . .
N4 N 0.5000 0.5000 0.5958(7) 0.0437(19) Uani 1 2 d S T P . .
O7 O 0.8744(3) 0.1405(2) 0.6599(4) 0.0394(12) Uani 1 1 d . . . . .
O1 O 0.6472(3) 0.4966(2) 0.3838(5) 0.0415(11) Uani 1 1 d . . . . .
O6 O 0.9972(4) 0.1102(2) 0.5837(4) 0.0389(11) Uani 1 1 d . . . . .
C1 C 0.7096(4) 0.4607(3) 0.3692(7) 0.0351(15) Uani 1 1 d . . . . .
C19 C 1.2238(7) 0.4607(4) 0.1139(7) 0.064(3) Uani 1 1 d . . . . .
H19 H 1.2048 0.4958 0.1545 0.077 Uiso 1 1 calc R . . . .
C30 C 0.4713(5) 0.4500(4) 1.1378(7) 0.0439(19) Uani 1 1 d . . . . .
H30 H 0.4489 0.4159 1.1779 0.053 Uiso 1 1 calc R . . . .
C29 C 0.4738(6) 0.4472(4) 1.0200(7) 0.046(2) Uani 1 1 d . . . . .
H29 H 0.4582 0.4105 0.9814 0.056 Uiso 1 1 calc R . . . .
C15 C 1.2709(6) 0.3604(4) 0.1121(7) 0.053(2) Uani 1 1 d . . . . .
H15 H 1.2877 0.3244 0.1517 0.063 Uiso 1 1 calc R . . . .
C18 C 1.2267(8) 0.4650(4) -0.0064(7) 0.063(3) Uani 1 1 d . . . . .
H18 H 1.2110 0.5022 -0.0433 0.076 Uiso 1 1 calc R . . . .
C9 C 1.0337(6) 0.2959(4) 0.4562(9) 0.052(2) Uani 1 1 d . . . . .
C25 C 0.5197(8) 0.4491(4) 0.6535(7) 0.063(3) Uani 1 1 d . . . . .
H25 H 0.5330 0.4124 0.6137 0.076 Uiso 1 1 calc R . . . .
C21A C 1.2514(10) 0.3578(5) -0.2542(8) 0.0590(15) Uani 0.7371 1 d D U . A 1
H21A H 1.2449 0.3190 -0.2175 0.071 Uiso 0.7371 1 calc R . . A 1
C24A C 1.2693(9) 0.4683(5) -0.2525(8) 0.0550(16) Uani 0.7371 1 d D U . A 1
H24A H 1.2728 0.5072 -0.2155 0.066 Uiso 0.7371 1 calc R . . A 1
C23A C 1.2743(9) 0.4655(5) -0.3701(9) 0.0555(15) Uani 0.7371 1 d D U . A 1
H23A H 1.2865 0.5028 -0.4089 0.067 Uiso 0.7371 1 calc R . . A 1
C22A C 1.2532(10) 0.3596(5) -0.3723(8) 0.0591(15) Uani 0.7371 1 d D U . A 1
H22A H 1.2473 0.3218 -0.4122 0.071 Uiso 0.7371 1 calc R . . A 1
C22B C 1.3047(16) 0.3716(11) -0.370(2) 0.0576(17) Uani 0.2629 1 d D U . A 2
H22B H 1.3363 0.3414 -0.4088 0.069 Uiso 0.2629 1 calc R . . A 2
C21B C 1.3057(19) 0.3684(12) -0.252(2) 0.0574(17) Uani 0.2629 1 d D U . A 2
H21B H 1.3371 0.3373 -0.2148 0.069 Uiso 0.2629 1 calc R . . A 2
C24B C 1.219(2) 0.4564(12) -0.261(2) 0.0559(17) Uani 0.2629 1 d D U . A 2
H24B H 1.1862 0.4871 -0.2245 0.067 Uiso 0.2629 1 calc R . . A 2
C23B C 1.2213(19) 0.4598(11) -0.380(2) 0.0558(17) Uani 0.2629 1 d D U . A 2
H23B H 1.1955 0.4924 -0.4202 0.067 Uiso 0.2629 1 calc R . . A 2
O5 O 1.1787(4) 0.2885(4) 0.4023(9) 0.083(3) Uani 1 1 d . . . . .
C26 C 0.5216(8) 0.4476(4) 0.7702(8) 0.064(3) Uani 1 1 d . . . . .
H26 H 0.5376 0.4109 0.8082 0.077 Uiso 1 1 calc R . . . .
O4 O 1.1176(4) 0.3803(3) 0.3898(7) 0.074(2) Uani 1 1 d . . . . .
C14 C 0.9402(4) 0.1492(3) 0.6005(6) 0.0320(14) Uani 1 1 d . . . . .
C16 C 1.2730(7) 0.3589(5) -0.0076(8) 0.058(3) Uani 1 1 d . . . . .
H16 H 1.2876 0.3218 -0.0456 0.070 Uiso 1 1 calc R . . . .
N1 N 0.7682(4) 0.3526(3) 0.3826(8) 0.0549(19) Uani 1 1 d . . . . .
C11 C 0.9504(5) 0.2150(4) 0.5503(6) 0.0337(16) Uani 1 1 d . . . . .
O3 O 0.7772(5) 0.3820(3) 0.5639(6) 0.0659(19) Uani 1 1 d . . . . .
C10 C 1.0271(5) 0.2354(4) 0.5054(7) 0.0394(17) Uani 1 1 d . . . . .
H10 H 1.0744 0.2090 0.5079 0.047 Uiso 1 1 calc R . . . .
C12 C 0.8797(5) 0.2536(4) 0.5461(7) 0.0380(16) Uani 1 1 d . . . . .
H12 H 0.8289 0.2405 0.5788 0.046 Uiso 1 1 calc R . . . .
C13 C 1.1171(5) 0.3222(4) 0.4124(8) 0.051(2) Uani 1 1 d . . . . .
C7 C 0.8846(5) 0.3120(4) 0.4931(8) 0.046(2) Uani 1 1 d . . . . .
C2 C 0.6929(5) 0.3901(4) 0.3633(10) 0.051(2) Uani 1 1 d . . . . .
H2 H 0.6484 0.3783 0.4178 0.061 Uiso 1 1 calc R . . . .
C6 C 0.8043(6) 0.3522(4) 0.4835(9) 0.050(2) Uani 1 1 d . . . . .
C8 C 0.9600(6) 0.3320(4) 0.4465(9) 0.053(2) Uani 1 1 d . . . . .
H8 H 0.9619 0.3703 0.4076 0.064 Uiso 1 1 calc R . . . .
C3 C 0.6655(7) 0.3713(5) 0.2397(10) 0.069(3) Uani 1 1 d . . . . .
H3AA H 0.6041 0.3687 0.2330 0.083 Uiso 0.75 1 calc R . . B 1
H3AB H 0.6869 0.4013 0.1841 0.083 Uiso 0.75 1 calc R . . B 1
H3BC H 0.6202 0.3401 0.2421 0.083 Uiso 0.25 1 calc R . . C 2
H3BD H 0.6451 0.4082 0.1988 0.083 Uiso 0.25 1 calc R . . C 2
C5 C 0.7950(7) 0.3177(6) 0.2828(10) 0.072(3) Uani 1 1 d . . . . .
H5AA H 0.8213 0.2776 0.3024 0.086 Uiso 0.75 1 calc R . . D 1
H5AB H 0.8332 0.3422 0.2353 0.086 Uiso 0.75 1 calc R . . D 1
H5BC H 0.7844 0.2728 0.2924 0.086 Uiso 0.25 1 calc R . . E 2
H5BD H 0.8552 0.3240 0.2688 0.086 Uiso 0.25 1 calc R . . E 2
C4A C 0.7053(13) 0.3086(10) 0.226(2) 0.103(6) Uani 0.75 1 d . U . F 1
H4AA H 0.7108 0.2975 0.1461 0.124 Uiso 0.75 1 calc R . . F 1
H4AB H 0.6728 0.2761 0.2645 0.124 Uiso 0.75 1 calc R . . F 1
C4B C 0.741(4) 0.345(3) 0.183(5) 0.090(14) Uani 0.25 1 d . U . F 2
H4BA H 0.7723 0.3773 0.1419 0.108 Uiso 0.25 1 calc R . . F 2
H4BB H 0.7255 0.3115 0.1296 0.108 Uiso 0.25 1 calc R . . F 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 N2 2.338(6) . ?
Cd1 N3 2.338(6) 1_556 ?
Cd1 O2 2.352(5) 2_765 ?
Cd1 O7 2.254(5) 4_556 ?
Cd1 O1 2.511(5) 2_765 ?
Cd1 O4 2.223(6) . ?
Cd2 N5 2.347(8) 1_554 ?
Cd2 N4 2.354(8) . ?
Cd2 O1 2.322(5) . ?
Cd2 O1 2.322(5) 2_665 ?
Cd2 O6 2.342(4) 3_656 ?
Cd2 O6 2.342(4) 4_456 ?
C27 C28 1.558(11) . ?
C27 C26 1.350(10) 2_665 ?
C27 C26 1.351(10) . ?
C17 C20 1.430(10) . ?
C17 C18 1.387(12) . ?
C17 C16 1.373(12) . ?
N2 C19 1.303(11) . ?
N2 C15 1.325(10) . ?
C28 C29 1.371(9) 2_665 ?
C28 C29 1.371(9) . ?
N3 Cd1 2.338(6) 1_554 ?
N3 C23A 1.331(9) . ?
N3 C22A 1.340(9) . ?
N3 C22B 1.318(13) . ?
N3 C23B 1.326(13) . ?
C20 C21A 1.393(10) . ?
C20 C24A 1.399(10) . ?
C20 C21B 1.396(13) . ?
C20 C24B 1.399(13) . ?
N5 Cd2 2.347(8) 1_556 ?
N5 C30 1.336(9) 2_665 ?
N5 C30 1.336(9) . ?
O2 Cd1 2.352(5) 2_765 ?
O2 C1 1.245(8) . ?
N4 C25 1.308(9) 2_665 ?
N4 C25 1.308(9) . ?
O7 Cd1 2.254(5) 4_456 ?
O7 C14 1.263(9) . ?
O1 Cd1 2.511(5) 2_765 ?
O1 C1 1.253(8) . ?
O6 Cd2 2.342(4) 3_646 ?
O6 C14 1.234(9) . ?
C1 C2 1.516(10) . ?
C19 H19 0.9300 . ?
C19 C18 1.417(11) . ?
C30 H30 0.9300 . ?
C30 C29 1.386(11) . ?
C29 H29 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.407(11) . ?
C18 H18 0.9300 . ?
C9 C10 1.406(11) . ?
C9 C13 1.516(12) . ?
C9 C8 1.393(12) . ?
C25 H25 0.9300 . ?
C25 C26 1.372(12) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.389(10) . ?
C24A H24A 0.9300 . ?
C24A C23A 1.386(10) . ?
C23A H23A 0.9300 . ?
C22A H22A 0.9300 . ?
C22B H22B 0.9300 . ?
C22B C21B 1.387(13) . ?
C21B H21B 0.9300 . ?
C24B H24B 0.9300 . ?
C24B C23B 1.404(13) . ?
C23B H23B 0.9300 . ?
O5 C13 1.208(11) . ?
C26 H26 0.9300 . ?
O4 C13 1.258(11) . ?
C14 C11 1.517(10) . ?
C16 H16 0.9300 . ?
N1 C2 1.443(10) . ?
N1 C6 1.314(13) . ?
N1 C5 1.448(14) . ?
C11 C10 1.386(10) . ?
C11 C12 1.381(11) . ?
O3 C6 1.212(12) . ?
C10 H10 0.9300 . ?
C12 H12 0.9300 . ?
C12 C7 1.384(11) . ?
C7 C6 1.527(12) . ?
C7 C8 1.373(12) . ?
C2 H2 0.9800 . ?
C2 C3 1.566(15) . ?
C8 H8 0.9300 . ?
C3 H3AA 0.9700 . ?
C3 H3AB 0.9700 . ?
C3 H3BC 0.9700 . ?
C3 H3BD 0.9700 . ?
C3 C4A 1.47(2) . ?
C3 C4B 1.48(6) . ?
C5 H5AA 0.9700 . ?
C5 H5AB 0.9700 . ?
C5 H5BC 0.9700 . ?
C5 H5BD 0.9700 . ?
C5 C4A 1.57(2) . ?
C5 C4B 1.56(6) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4B H4BA 0.9700 . ?
C4B H4BB 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cd1 O2 86.3(2) . 2_765 ?
N2 Cd1 O1 95.6(2) . 2_765 ?
N3 Cd1 N2 177.7(3) 1_556 . ?
N3 Cd1 O2 94.2(2) 1_556 2_765 ?
N3 Cd1 O1 82.9(2) 1_556 2_765 ?
O2 Cd1 O1 53.62(16) 2_765 2_765 ?
O7 Cd1 N2 82.6(2) 4_556 . ?
O7 Cd1 N3 95.5(2) 4_556 1_556 ?
O7 Cd1 O2 131.84(19) 4_556 2_765 ?
O7 Cd1 O1 81.04(17) 4_556 2_765 ?
O4 Cd1 N2 93.8(3) . . ?
O4 Cd1 N3 88.4(3) . 1_556 ?
O4 Cd1 O2 94.2(2) . 2_765 ?
O4 Cd1 O7 133.1(2) . 4_556 ?
O4 Cd1 O1 145.6(2) . 2_765 ?
N5 Cd2 N4 180.0 1_554 . ?
O1 Cd2 N5 86.62(14) 2_665 1_554 ?
O1 Cd2 N5 86.62(14) . 1_554 ?
O1 Cd2 N4 93.38(14) 2_665 . ?
O1 Cd2 N4 93.38(14) . . ?
O1 Cd2 O1 173.2(3) . 2_665 ?
O1 Cd2 O6 91.05(19) . 3_656 ?
O1 Cd2 O6 89.65(19) . 4_456 ?
O1 Cd2 O6 91.06(19) 2_665 4_456 ?
O1 Cd2 O6 89.65(19) 2_665 3_656 ?
O6 Cd2 N5 96.00(12) 4_456 1_554 ?
O6 Cd2 N5 96.00(12) 3_656 1_554 ?
O6 Cd2 N4 84.00(12) 4_456 . ?
O6 Cd2 N4 84.00(12) 3_656 . ?
O6 Cd2 O6 168.0(2) 3_656 4_456 ?
C26 C27 C28 121.0(5) 2_665 . ?
C26 C27 C28 121.0(5) . . ?
C26 C27 C26 118.1(10) 2_665 . ?
C18 C17 C20 122.6(8) . . ?
C16 C17 C20 120.1(8) . . ?
C16 C17 C18 117.3(7) . . ?
C19 N2 Cd1 121.0(5) . . ?
C19 N2 C15 117.4(7) . . ?
C15 N2 Cd1 121.4(5) . . ?
C29 C28 C27 119.8(4) . . ?
C29 C28 C27 119.8(4) 2_665 . ?
C29 C28 C29 120.5(9) . 2_665 ?
C23A N3 Cd1 124.3(6) . 1_554 ?
C23A N3 C22A 115.8(8) . . ?
C22A N3 Cd1 119.9(6) . 1_554 ?
C22B N3 Cd1 125.4(13) . 1_554 ?
C22B N3 C23B 119.2(19) . . ?
C23B N3 Cd1 115.4(13) . 1_554 ?
C21A C20 C17 122.6(8) . . ?
C21A C20 C24A 114.9(8) . . ?
C24A C20 C17 122.4(7) . . ?
C21B C20 C17 123.8(14) . . ?
C21B C20 C24B 111.5(18) . . ?
C24B C20 C17 124.8(14) . . ?
C30 N5 Cd2 120.6(4) 2_665 1_556 ?
C30 N5 Cd2 120.6(4) . 1_556 ?
C30 N5 C30 118.7(9) 2_665 . ?
C1 O2 Cd1 95.3(4) . 2_765 ?
C25 N4 Cd2 121.2(5) . . ?
C25 N4 Cd2 121.2(5) 2_665 . ?
C25 N4 C25 117.6(9) . 2_665 ?
C14 O7 Cd1 133.6(5) . 4_456 ?
Cd2 O1 Cd1 127.8(2) . 2_765 ?
C1 O1 Cd1 87.8(4) . 2_765 ?
C1 O1 Cd2 144.0(5) . . ?
C14 O6 Cd2 131.3(5) . 3_646 ?
O2 C1 O1 123.3(6) . . ?
O2 C1 C2 118.9(6) . . ?
O1 C1 C2 117.8(6) . . ?
N2 C19 H19 118.1 . . ?
N2 C19 C18 123.9(8) . . ?
C18 C19 H19 118.1 . . ?
N5 C30 H30 118.9 . . ?
N5 C30 C29 122.2(7) . . ?
C29 C30 H30 118.9 . . ?
C28 C29 C30 118.0(7) . . ?
C28 C29 H29 121.0 . . ?
C30 C29 H29 121.0 . . ?
N2 C15 H15 118.4 . . ?
N2 C15 C16 123.2(8) . . ?
C16 C15 H15 118.4 . . ?
C17 C18 C19 118.6(8) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
C10 C9 C13 122.4(8) . . ?
C8 C9 C10 118.1(8) . . ?
C8 C9 C13 119.5(7) . . ?
N4 C25 H25 118.6 . . ?
N4 C25 C26 122.8(8) . . ?
C26 C25 H25 118.6 . . ?
C20 C21A H21A 119.3 . . ?
C22A C21A C20 121.4(10) . . ?
C22A C21A H21A 119.3 . . ?
C20 C24A H24A 120.0 . . ?
C23A C24A C20 119.9(10) . . ?
C23A C24A H24A 120.0 . . ?
N3 C23A C24A 124.7(10) . . ?
N3 C23A H23A 117.6 . . ?
C24A C23A H23A 117.6 . . ?
N3 C22A C21A 123.1(9) . . ?
N3 C22A H22A 118.5 . . ?
C21A C22A H22A 118.5 . . ?
N3 C22B H22B 117.0 . . ?
N3 C22B C21B 126(3) . . ?
C21B C22B H22B 117.0 . . ?
C20 C21B H21B 120.5 . . ?
C22B C21B C20 119(2) . . ?
C22B C21B H21B 120.5 . . ?
C20 C24B H24B 115.9 . . ?
C20 C24B C23B 128(3) . . ?
C23B C24B H24B 115.9 . . ?
N3 C23B C24B 116(2) . . ?
N3 C23B H23B 122.2 . . ?
C24B C23B H23B 122.2 . . ?
C27 C26 C25 119.3(8) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C13 O4 Cd1 108.7(6) . . ?
O7 C14 C11 115.8(6) . . ?
O6 C14 O7 126.0(6) . . ?
O6 C14 C11 118.1(6) . . ?
C17 C16 C15 119.5(8) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C2 N1 C5 113.1(9) . . ?
C6 N1 C2 120.0(9) . . ?
C6 N1 C5 127.0(8) . . ?
C10 C11 C14 121.7(7) . . ?
C12 C11 C14 118.1(7) . . ?
C12 C11 C10 120.2(7) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(7) . . ?
C11 C10 H10 119.9 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C7 119.9(7) . . ?
C7 C12 H12 120.0 . . ?
O5 C13 C9 120.8(8) . . ?
O5 C13 O4 123.4(8) . . ?
O4 C13 C9 115.8(8) . . ?
C12 C7 C6 118.9(7) . . ?
C8 C7 C12 120.1(8) . . ?
C8 C7 C6 121.0(7) . . ?
C1 C2 H2 110.1 . . ?
C1 C2 C3 109.8(8) . . ?
N1 C2 C1 113.0(7) . . ?
N1 C2 H2 110.1 . . ?
N1 C2 C3 103.5(8) . . ?
C3 C2 H2 110.1 . . ?
N1 C6 C7 115.3(8) . . ?
O3 C6 N1 123.2(9) . . ?
O3 C6 C7 121.5(9) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 C9 121.2(7) . . ?
C7 C8 H8 119.4 . . ?
C2 C3 H3AA 111.3 . . ?
C2 C3 H3AB 111.3 . . ?
C2 C3 H3BC 110.3 . . ?
C2 C3 H3BD 110.3 . . ?
H3AA C3 H3AB 109.2 . . ?
H3BC C3 H3BD 108.5 . . ?
C4A C3 C2 102.2(12) . . ?
C4A C3 H3AA 111.3 . . ?
C4A C3 H3AB 111.3 . . ?
C4B C3 C2 107(2) . . ?
C4B C3 H3BC 110.3 . . ?
C4B C3 H3BD 110.3 . . ?
N1 C5 H5AA 112.1 . . ?
N1 C5 H5AB 112.1 . . ?
N1 C5 H5BC 110.6 . . ?
N1 C5 H5BD 110.6 . . ?
N1 C5 C4A 98.3(11) . . ?
N1 C5 C4B 106(2) . . ?
H5AA C5 H5AB 109.7 . . ?
H5BC C5 H5BD 108.8 . . ?
C4A C5 H5AA 112.1 . . ?
C4A C5 H5AB 112.1 . . ?
C4B C5 H5BC 110.6 . . ?
C4B C5 H5BD 110.6 . . ?
C3 C4A C5 103.0(14) . . ?
C3 C4A H4AA 111.2 . . ?
C3 C4A H4AB 111.2 . . ?
C5 C4A H4AA 111.2 . . ?
C5 C4A H4AB 111.2 . . ?
H4AA C4A H4AB 109.1 . . ?
C3 C4B C5 104(3) . . ?
C3 C4B H4BA 111.1 . . ?
C3 C4B H4BB 111.1 . . ?
C5 C4B H4BA 111.1 . . ?
C5 C4B H4BB 111.1 . . ?
H4BA C4B H4BB 109.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 N2 C19 C18 173.9(9) . . . . ?
Cd1 N2 C15 C16 -176.4(8) . . . . ?
Cd1 N3 C23A C24A 170.5(11) 1_554 . . . ?
Cd1 N3 C22A C21A -174.0(11) 1_554 . . . ?
Cd1 N3 C22B C21B -173.8(17) 1_554 . . . ?
Cd1 N3 C23B C24B 172(2) 1_554 . . . ?
Cd1 O2 C1 O1 -0.4(9) 2_765 . . . ?
Cd1 O2 C1 C2 177.8(7) 2_765 . . . ?
Cd1 O7 C14 O6 -76.8(9) 4_456 . . . ?
Cd1 O7 C14 C11 105.9(7) 4_456 . . . ?
Cd1 O1 C1 O2 0.3(9) 2_765 . . . ?
Cd1 O1 C1 C2 -177.8(8) 2_765 . . . ?
Cd1 O4 C13 C9 166.0(7) . . . . ?
Cd1 O4 C13 O5 -12.9(14) . . . . ?
Cd2 N5 C30 C29 -177.1(6) 1_556 . . . ?
Cd2 N4 C25 C26 179.0(9) . . . . ?
Cd2 O1 C1 O2 171.8(6) . . . . ?
Cd2 O1 C1 C2 -6.4(14) . . . . ?
Cd2 O6 C14 O7 18.5(11) 3_646 . . . ?
Cd2 O6 C14 C11 -164.2(4) 3_646 . . . ?
C27 C28 C29 C30 -177.3(6) . . . . ?
C17 C20 C21A C22A 177.0(13) . . . . ?
C17 C20 C24A C23A -179.9(12) . . . . ?
C17 C20 C21B C22B 177.9(16) . . . . ?
C17 C20 C24B C23B 180(2) . . . . ?
N2 C19 C18 C17 1.1(18) . . . . ?
N2 C15 C16 C17 3.9(16) . . . . ?
C28 C27 C26 C25 179.1(8) . . . . ?
N3 C22B C21B C20 0(3) . . . . ?
C20 C17 C18 C19 -179.5(10) . . . . ?
C20 C17 C16 C15 177.2(10) . . . . ?
C20 C21A C22A N3 1(2) . . . . ?
C20 C24A C23A N3 6(2) . . . . ?
C20 C24B C23B N3 5(4) . . . . ?
N5 C30 C29 C28 -5.7(12) . . . . ?
O2 C1 C2 N1 20.3(14) . . . . ?
O2 C1 C2 C3 -94.6(10) . . . . ?
N4 C25 C26 C27 2.0(18) . . . . ?
O7 C14 C11 C10 165.5(7) . . . . ?
O7 C14 C11 C12 -17.1(10) . . . . ?
O1 C1 C2 N1 -161.5(8) . . . . ?
O1 C1 C2 C3 83.6(10) . . . . ?
O6 C14 C11 C10 -12.1(11) . . . . ?
O6 C14 C11 C12 165.4(7) . . . . ?
C1 C2 C3 C4A 143.9(12) . . . . ?
C1 C2 C3 C4B 100(3) . . . . ?
C19 N2 C15 C16 -0.8(15) . . . . ?
C30 N5 C30 C29 2.9(6) 2_665 . . . ?
C29 C28 C29 C30 2.7(6) 2_665 . . . ?
C15 N2 C19 C18 -1.7(16) . . . . ?
C18 C17 C20 C21A -153.1(12) . . . . ?
C18 C17 C20 C24A 24.3(18) . . . . ?
C18 C17 C20 C21B 162.4(18) . . . . ?
C18 C17 C20 C24B -18(2) . . . . ?
C18 C17 C16 C15 -4.3(15) . . . . ?
C25 N4 C25 C26 -1.0(9) 2_665 . . . ?
C21A C20 C24A C23A -2.4(17) . . . . ?
C24A C20 C21A C22A -0.6(17) . . . . ?
C23A N3 C22A C21A 2.5(19) . . . . ?
C22A N3 C23A C24A -5.8(19) . . . . ?
C22B N3 C23B C24B -6(3) . . . . ?
C21B C20 C24B C23B 0(4) . . . . ?
C24B C20 C21B C22B -2(3) . . . . ?
C23B N3 C22B C21B 4(3) . . . . ?
C26 C27 C28 C29 142.6(7) . . . 2_665 ?
C26 C27 C28 C29 142.6(7) 2_665 . . . ?
C26 C27 C28 C29 -37.4(7) . . . . ?
C26 C27 C28 C29 -37.4(7) 2_665 . . 2_665 ?
C26 C27 C26 C25 -0.9(8) 2_665 . . . ?
C14 C11 C10 C9 177.9(8) . . . . ?
C14 C11 C12 C7 -175.0(8) . . . . ?
C16 C17 C20 C21A 25.4(17) . . . . ?
C16 C17 C20 C24A -157.2(11) . . . . ?
C16 C17 C20 C21B -19(2) . . . . ?
C16 C17 C20 C24B 160.7(18) . . . . ?
C16 C17 C18 C19 1.9(16) . . . . ?
N1 C2 C3 C4A 23.0(13) . . . . ?
N1 C2 C3 C4B -21(3) . . . . ?
N1 C5 C4A C3 43.2(17) . . . . ?
N1 C5 C4B C3 -24(4) . . . . ?
C11 C12 C7 C6 176.4(8) . . . . ?
C11 C12 C7 C8 -1.1(14) . . . . ?
C10 C9 C13 O5 11.4(16) . . . . ?
C10 C9 C13 O4 -167.5(10) . . . . ?
C10 C9 C8 C7 6.1(16) . . . . ?
C10 C11 C12 C7 2.5(12) . . . . ?
C12 C11 C10 C9 0.5(13) . . . . ?
C12 C7 C6 N1 -103.1(10) . . . . ?
C12 C7 C6 O3 77.6(12) . . . . ?
C12 C7 C8 C9 -3.3(16) . . . . ?
C13 C9 C10 C11 176.2(8) . . . . ?
C13 C9 C8 C7 -174.8(9) . . . . ?
C2 N1 C6 O3 0.6(13) . . . . ?
C2 N1 C6 C7 -178.7(7) . . . . ?
C2 N1 C5 C4A -29.5(13) . . . . ?
C2 N1 C5 C4B 11(3) . . . . ?
C2 C3 C4A C5 -40.9(16) . . . . ?
C2 C3 C4B C5 27(4) . . . . ?
C6 N1 C2 C1 67.5(11) . . . . ?
C6 N1 C2 C3 -173.9(8) . . . . ?
C6 N1 C5 C4A 149.8(12) . . . . ?
C6 N1 C5 C4B -170(3) . . . . ?
C6 C7 C8 C9 179.2(10) . . . . ?
C8 C9 C10 C11 -4.7(15) . . . . ?
C8 C9 C13 O5 -167.6(11) . . . . ?
C8 C9 C13 O4 13.5(15) . . . . ?
C8 C7 C6 N1 74.4(12) . . . . ?
C8 C7 C6 O3 -104.8(12) . . . . ?
C5 N1 C2 C1 -113.2(10) . . . . ?
C5 N1 C2 C3 5.5(10) . . . . ?
C5 N1 C6 O3 -178.7(9) . . . . ?
C5 N1 C6 C7 2.1(13) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.167 0.307 0.001 1661 426 ' '
####################################################################### 
# 
# 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-L
_database_code_depnum_ccdc_archive 'CCDC 1420036'
_audit_update_record             
;
2015-11-24 deposited with the CCDC.
2015-12-10 downloaded from the CCDC.
;
_audit_creation_date             2015-11-20
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.09.21 svn.r3230 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H22 Cd1.5 N4 O7'
_chemical_formula_sum            'C29 H22 Cd1.50 N4 O7'
_chemical_formula_weight         707.10
_chemical_absolute_configuration rm
_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'
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.6969(6)
_cell_length_b                   20.9233(7)
_cell_length_c                   11.7168(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3848.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10223
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5480
_cell_measurement_theta_min      3.8110
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Empirical absorption correction using spherical harmonics,implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18514
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.399
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.786
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                6157
_reflns_number_total             6750
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 
;
 Flack x determined using 2414 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.022(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         6750
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.081
_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)+(0.0530P)²+1.2507P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1018
_refine_special_details          ?
_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
2. Restrained distances
 C24A-C20 \\sim C24B-C20 \\sim C21B-C20 \\sim C21A-C20
 with sigma of 0.01
 N3-C22B \\sim N3-C22A \\sim N3-C23A \\sim N3-C23B
 with sigma of 0.01
3. Restrained planarity
 C20, N3, C21A, C22A, C23A, C24A
 with sigma of 0.1
 C20, N3, C23B, C24B, C22B, C21B
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C20 \\sim N3 \\sim C21A \\sim C22A \\sim C23A \\sim C24A \\sim C23B \\sim C24B
\\sim C22B \\sim C21B: within 2A with sigma of 0.003 and sigma for terminal
atoms of 0.006
Uanis(C4A) \\sim Ueq, Uanis(C4B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Fixed Sof: C21A(0.72101) H21A(0.72101) C22A(0.72101) H22A(0.72101)
 C23A(0.72101) H23A(0.72101) C24A(0.72101) H24A(0.72101) C23B(0.27899)
 H23B(0.27899) C24B(0.27899) H24B(0.27899) C22B(0.27899) H22B(0.27899)
 C21B(0.27899) H21B(0.27899) H3AA(0.65) H3AB(0.65) H3BC(0.35) H3BD(0.35)
 H5AA(0.65) H5AB(0.65) H5BC(0.35) H5BD(0.35) C4A(0.65) H4AA(0.65) H4AB(0.65)
 C4B(0.35) H4BA(0.35) H4BB(0.35)
6.a Ternary CH refined with riding coordinates:
 C2(H2)
6.b Secondary CH2 refined with riding coordinates:
 C3(H3AA,H3AB), C3(H3BC,H3BD), C5(H5AA,H5AB), C5(H5BC,H5BD), C4A(H4AA,H4AB),
 C4B(H4BA,H4BB)
6.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C18(H18), C15(H15), C19(H19), C12(H12), C16(H16), C8(H8), C10(H10),
 C26(H26), C21A(H21A), C22A(H22A), C23A(H23A), C24A(H24A), C23B(H23B),
 C24B(H24B), C22B(H22B), C21B(H21B), C29(H29), C30(H30)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.74972(3) 0.08835(2) 0.12655(4) 0.02735(15) Uani 1 1 d . . . . .
Cd2 Cd 0.5000 0.0000 0.10692(5) 0.02505(17) Uani 1 2 d S T P . .
C20 C 0.7489(5) 0.0863(3) 0.6892(6) 0.0505(13) Uani 1 1 d D U . . .
C17 C 0.7547(6) 0.0881(4) 0.5637(6) 0.0470(18) Uani 1 1 d . . . . .
N2 N 0.7605(4) 0.0900(3) 0.3252(5) 0.0415(14) Uani 1 1 d . . . . .
C27 C 0.5000 0.0000 0.5439(8) 0.039(2) Uani 1 2 d S T P . .
N3 N 0.7392(4) 0.0850(3) 0.9272(5) 0.0515(12) Uani 1 1 d D U . . .
O2 O 0.7837(3) -0.0206(2) 0.1391(5) 0.0388(13) Uani 1 1 d . . . . .
O1 O 0.6470(2) -0.0034(2) 0.1164(5) 0.0392(11) Uani 1 1 d . . . . .
N4 N 0.5000 0.0000 0.3054(7) 0.0364(17) Uani 1 2 d S T P . .
N1 N 0.7672(4) -0.1488(3) 0.1098(8) 0.0469(16) Uani 1 1 d . . . . .
N5 N 0.5000 0.0000 0.9097(7) 0.0412(19) Uani 1 2 d S T P . .
O7 O 0.8748(3) -0.3607(2) -0.1630(4) 0.0371(12) Uani 1 1 d . . . . .
C14 C 0.9409(4) -0.3505(3) -0.1053(6) 0.0257(13) Uani 1 1 d . . . . .
O4 O 1.1123(3) -0.1132(3) 0.1006(6) 0.0576(16) Uani 1 1 d . . . . .
C25 C 0.5300(5) 0.0497(4) 0.3631(7) 0.046(2) Uani 1 1 d . . . . .
H25 H 0.5515 0.0846 0.3233 0.055 Uiso 1 1 calc R . . . .
O6 O 0.9984(3) -0.38950(19) -0.0873(4) 0.0388(11) Uani 1 1 d . . . . .
C18 C 0.7322(7) 0.1410(4) 0.5039(6) 0.055(3) Uani 1 1 d . . . . .
H18 H 0.7143 0.1774 0.5426 0.066 Uiso 1 1 calc R . . . .
C15 C 0.7845(6) 0.0395(4) 0.3858(8) 0.066(3) Uani 1 1 d . . . . .
H15 H 0.8044 0.0039 0.3467 0.079 Uiso 1 1 calc R . . . .
C7 C 0.8826(4) -0.1850(4) -0.0074(8) 0.045(2) Uani 1 1 d . . . . .
C19 C 0.7357(6) 0.1413(4) 0.3860(7) 0.054(2) Uani 1 1 d . . . . .
H19 H 0.7204 0.1784 0.3473 0.065 Uiso 1 1 calc R . . . .
C12 C 0.8791(4) -0.2452(3) -0.0561(7) 0.0355(17) Uani 1 1 d . . . . .
H12 H 0.8281 -0.2599 -0.0869 0.043 Uiso 1 1 calc R . . . .
C6 C 0.8017(5) -0.1469(4) 0.0089(10) 0.052(3) Uani 1 1 d . . . . .
C2 C 0.6918(5) -0.1118(3) 0.1341(9) 0.049(2) Uani 1 1 d . . . . .
H2 H 0.6458 -0.1232 0.0814 0.059 Uiso 1 1 calc R . . . .
C16 C 0.7816(7) 0.0369(4) 0.5026(8) 0.067(3) Uani 1 1 d . . . . .
H16 H 0.7982 -0.0002 0.5402 0.081 Uiso 1 1 calc R . . . .
C11 C 0.9499(4) -0.2833(3) -0.0595(6) 0.0306(16) Uani 1 1 d . . . . .
C9 C 1.0324(4) -0.1990(4) 0.0282(7) 0.042(2) Uani 1 1 d . . . . .
C8 C 0.9575(5) -0.1623(3) 0.0330(8) 0.047(2) Uani 1 1 d . . . . .
H8 H 0.9594 -0.1215 0.0645 0.057 Uiso 1 1 calc R . . . .
O3 O 0.7702(4) -0.1160(3) -0.0706(6) 0.072(2) Uani 1 1 d . . . . .
C13 C 1.1142(4) -0.1708(4) 0.0725(7) 0.0431(19) Uani 1 1 d . . . . .
C10 C 1.0267(4) -0.2609(3) -0.0139(7) 0.0351(17) Uani 1 1 d . . . . .
H10 H 1.0741 -0.2876 -0.0118 0.042 Uiso 1 1 calc R . . . .
C1 C 0.7094(4) -0.0400(3) 0.1286(7) 0.0315(15) Uani 1 1 d . . . . .
C26 C 0.5299(6) 0.0508(4) 0.4826(7) 0.059(3) Uani 1 1 d . . . . .
H26 H 0.5504 0.0866 0.5208 0.070 Uiso 1 1 calc R . . . .
O5 O 1.1791(4) -0.2039(3) 0.0788(7) 0.079(2) Uani 1 1 d . . . . .
C21A C 0.6908(8) 0.1249(5) 0.7476(10) 0.0528(16) Uani 0.721 1 d D U . A 1
H21A H 0.6548 0.1522 0.7076 0.063 Uiso 0.721 1 calc R . . A 1
C22A C 0.6874(8) 0.1221(5) 0.8650(10) 0.0531(16) Uani 0.721 1 d D U . A 1
H22A H 0.6473 0.1471 0.9027 0.064 Uiso 0.721 1 calc R . . A 1
C23A C 0.7941(8) 0.0466(5) 0.8731(11) 0.0549(16) Uani 0.721 1 d D U . A 1
H23A H 0.8289 0.0193 0.9150 0.066 Uiso 0.721 1 calc R . . A 1
C24A C 0.7995(8) 0.0472(6) 0.7557(10) 0.0541(16) Uani 0.721 1 d D U . A 1
H24A H 0.8386 0.0203 0.7200 0.065 Uiso 0.721 1 calc R . . A 1
C23B C 0.7420(16) 0.0298(9) 0.869(2) 0.0536(17) Uani 0.279 1 d D U . A 2
H23B H 0.7400 -0.0090 0.9078 0.064 Uiso 0.279 1 calc R . . A 2
C24B C 0.748(2) 0.0305(9) 0.754(2) 0.0532(17) Uani 0.279 1 d D U . A 2
H24B H 0.7511 -0.0084 0.7158 0.064 Uiso 0.279 1 calc R . . A 2
C22B C 0.7413(19) 0.1411(9) 0.871(2) 0.0532(17) Uani 0.279 1 d D U . A 2
H22B H 0.7394 0.1791 0.9121 0.064 Uiso 0.279 1 calc R . . A 2
C21B C 0.746(2) 0.1429(9) 0.752(2) 0.0531(17) Uani 0.279 1 d D U . A 2
H21B H 0.7474 0.1820 0.7143 0.064 Uiso 0.279 1 calc R . . A 2
C28 C 0.5000 0.0000 0.6701(8) 0.039(2) Uani 1 2 d S T P . .
C29 C 0.4582(7) 0.0472(5) 0.7344(8) 0.077(3) Uani 1 1 d . . . . .
H29 H 0.4303 0.0807 0.6983 0.093 Uiso 1 1 calc R . . . .
C30 C 0.4593(8) 0.0430(5) 0.8504(9) 0.082(4) Uani 1 1 d . . . . .
H30 H 0.4283 0.0733 0.8907 0.098 Uiso 1 1 calc R . . . .
C3 C 0.6684(6) -0.1312(5) 0.2557(11) 0.076(3) Uani 1 1 d . . . . .
H3AA H 0.6071 -0.1346 0.2640 0.092 Uiso 0.65 1 calc R . . B 1
H3AB H 0.6895 -0.1000 0.3100 0.092 Uiso 0.65 1 calc R . . B 1
H3BC H 0.6553 -0.0936 0.3008 0.092 Uiso 0.35 1 calc R . . C 2
H3BD H 0.6188 -0.1587 0.2550 0.092 Uiso 0.35 1 calc R . . C 2
C5 C 0.7947(6) -0.1858(5) 0.2086(10) 0.075(3) Uani 1 1 d . . . . .
H5AA H 0.8354 -0.1620 0.2541 0.089 Uiso 0.65 1 calc R . . D 1
H5AB H 0.8204 -0.2259 0.1853 0.089 Uiso 0.65 1 calc R . . D 1
H5BC H 0.8543 -0.1776 0.2252 0.089 Uiso 0.35 1 calc R . . E 2
H5BD H 0.7874 -0.2312 0.1948 0.089 Uiso 0.35 1 calc R . . E 2
C4A C 0.7116(13) -0.1973(10) 0.275(2) 0.093(6) Uani 0.65 1 d . U . F 1
H4AA H 0.7223 -0.2055 0.3556 0.112 Uiso 0.65 1 calc R . . F 1
H4AB H 0.6785 -0.2321 0.2433 0.112 Uiso 0.65 1 calc R . . F 1
C4B C 0.740(2) -0.1645(19) 0.304(3) 0.090(11) Uani 0.35 1 d . U . F 2
H4BA H 0.7210 -0.2010 0.3480 0.108 Uiso 0.35 1 calc R . . F 2
H4BB H 0.7720 -0.1363 0.3542 0.108 Uiso 0.35 1 calc R . . F 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 N2 2.333(6) . ?
Cd1 N3 2.342(6) 1_554 ?
Cd1 O2 2.345(4) . ?
Cd1 O1 2.509(4) . ?
Cd1 O7 2.266(5) 3_655 ?
Cd1 O4 2.248(5) 2_755 ?
Cd1 C1 2.759(6) . ?
Cd2 O1 2.311(4) 2_655 ?
Cd2 O1 2.311(4) . ?
Cd2 N4 2.326(8) . ?
Cd2 N5 2.310(8) 1_554 ?
Cd2 O6 2.323(4) 3_655 ?
Cd2 O6 2.323(4) 4_445 ?
C20 C17 1.474(10) . ?
C20 C21A 1.397(10) . ?
C20 C24A 1.381(11) . ?
C20 C24B 1.392(13) . ?
C20 C21B 1.394(13) . ?
C17 C18 1.357(11) . ?
C17 C16 1.356(11) . ?
N2 C15 1.327(10) . ?
N2 C19 1.346(10) . ?
C27 C26 1.365(10) 2_655 ?
C27 C26 1.365(10) . ?
C27 C28 1.478(13) . ?
N3 Cd1 2.342(6) 1_556 ?
N3 C22A 1.341(10) . ?
N3 C23A 1.339(10) . ?
N3 C23B 1.343(13) . ?
N3 C22B 1.346(13) . ?
O2 C1 1.241(7) . ?
O1 C1 1.252(7) . ?
N4 C25 1.327(9) . ?
N4 C25 1.327(9) 2_655 ?
N1 C6 1.300(12) . ?
N1 C2 1.443(9) . ?
N1 C5 1.458(13) . ?
N5 Cd2 2.310(8) 1_556 ?
N5 C30 1.304(11) . ?
N5 C30 1.304(11) 2_655 ?
O7 Cd1 2.266(5) 3_645 ?
O7 C14 1.257(8) . ?
C14 O6 1.236(7) . ?
C14 C11 1.511(9) . ?
O4 Cd1 2.248(5) 2_755 ?
O4 C13 1.250(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.401(12) . ?
O6 Cd2 2.323(4) 3_645 ?
C18 H18 0.9300 . ?
C18 C19 1.383(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.371(13) . ?
C7 C12 1.383(10) . ?
C7 C6 1.512(11) . ?
C7 C8 1.354(10) . ?
C19 H19 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.368(9) . ?
C6 O3 1.238(11) . ?
C2 H2 0.9800 . ?
C2 C1 1.528(9) . ?
C2 C3 1.525(15) . ?
C16 H16 0.9300 . ?
C11 C10 1.400(9) . ?
C9 C8 1.405(10) . ?
C9 C13 1.505(10) . ?
C9 C10 1.390(10) . ?
C8 H8 0.9300 . ?
C13 O5 1.233(9) . ?
C10 H10 0.9300 . ?
C26 H26 0.9300 . ?
C21A H21A 0.9300 . ?
C21A C22A 1.378(17) . ?
C22A H22A 0.9300 . ?
C23A H23A 0.9300 . ?
C23A C24A 1.378(17) . ?
C24A H24A 0.9300 . ?
C23B H23B 0.9300 . ?
C23B C24B 1.35(4) . ?
C24B H24B 0.9300 . ?
C22B H22B 0.9300 . ?
C22B C21B 1.40(4) . ?
C21B H21B 0.9300 . ?
C28 C29 1.404(11) 2_655 ?
C28 C29 1.404(11) . ?
C29 H29 0.9300 . ?
C29 C30 1.362(14) . ?
C30 H30 0.9300 . ?
C3 H3AA 0.9700 . ?
C3 H3AB 0.9700 . ?
C3 H3BC 0.9700 . ?
C3 H3BD 0.9700 . ?
C3 C4A 1.56(2) . ?
C3 C4B 1.44(4) . ?
C5 H5AA 0.9700 . ?
C5 H5AB 0.9700 . ?
C5 H5BC 0.9700 . ?
C5 H5BD 0.9700 . ?
C5 C4A 1.54(2) . ?
C5 C4B 1.48(4) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4B H4BA 0.9700 . ?
C4B H4BB 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cd1 N3 179.1(2) . 1_554 ?
N2 Cd1 O2 86.3(2) . . ?
N2 Cd1 O1 96.04(19) . . ?
N2 Cd1 C1 91.3(2) . . ?
N3 Cd1 O2 92.8(2) 1_554 . ?
N3 Cd1 O1 83.4(2) 1_554 . ?
N3 Cd1 C1 87.9(2) 1_554 . ?
O2 Cd1 O1 53.56(14) . . ?
O2 Cd1 C1 26.59(16) . . ?
O1 Cd1 C1 26.97(16) . . ?
O7 Cd1 N2 82.4(2) 3_655 . ?
O7 Cd1 N3 98.1(2) 3_655 1_554 ?
O7 Cd1 O2 129.89(16) 3_655 . ?
O7 Cd1 O1 79.32(15) 3_655 . ?
O7 Cd1 C1 104.98(17) 3_655 . ?
O4 Cd1 N2 93.5(2) 2_755 . ?
O4 Cd1 N3 86.5(2) 2_755 1_554 ?
O4 Cd1 O2 90.80(18) 2_755 . ?
O4 Cd1 O1 142.13(19) 2_755 . ?
O4 Cd1 O7 138.37(19) 2_755 3_655 ?
O4 Cd1 C1 116.6(2) 2_755 . ?
O1 Cd2 O1 174.5(3) 2_655 . ?
O1 Cd2 N4 87.24(13) . . ?
O1 Cd2 N4 87.24(13) 2_655 . ?
O1 Cd2 O6 91.40(17) 2_655 4_445 ?
O1 Cd2 O6 91.41(17) . 3_655 ?
O1 Cd2 O6 89.14(17) 2_655 3_655 ?
O1 Cd2 O6 89.14(17) . 4_445 ?
N5 Cd2 O1 92.76(13) 1_554 . ?
N5 Cd2 O1 92.76(13) 1_554 2_655 ?
N5 Cd2 N4 180.0 1_554 . ?
N5 Cd2 O6 84.32(12) 1_554 3_655 ?
N5 Cd2 O6 84.32(12) 1_554 4_445 ?
O6 Cd2 N4 95.68(12) 4_445 . ?
O6 Cd2 N4 95.68(12) 3_655 . ?
O6 Cd2 O6 168.6(2) 4_445 3_655 ?
C21A C20 C17 120.9(8) . . ?
C24A C20 C17 122.8(8) . . ?
C24A C20 C21A 116.3(9) . . ?
C24B C20 C17 124.4(13) . . ?
C24B C20 C21B 115.2(18) . . ?
C21B C20 C17 120.4(13) . . ?
C18 C17 C20 121.3(7) . . ?
C16 C17 C20 121.7(7) . . ?
C16 C17 C18 116.9(8) . . ?
C15 N2 Cd1 122.9(5) . . ?
C15 N2 C19 115.7(7) . . ?
C19 N2 Cd1 121.2(5) . . ?
C26 C27 C26 116.5(9) 2_655 . ?
C26 C27 C28 121.7(5) . . ?
C26 C27 C28 121.8(5) 2_655 . ?
C22A N3 Cd1 124.6(6) . 1_556 ?
C23A N3 Cd1 116.5(7) . 1_556 ?
C23A N3 C22A 118.7(9) . . ?
C23B N3 Cd1 122.0(13) . 1_556 ?
C23B N3 C22B 120.1(19) . . ?
C22B N3 Cd1 117.4(13) . 1_556 ?
C1 O2 Cd1 95.6(4) . . ?
Cd2 O1 Cd1 128.35(19) . . ?
C1 O1 Cd1 87.7(3) . . ?
C1 O1 Cd2 143.6(4) . . ?
C25 N4 Cd2 120.6(5) . . ?
C25 N4 Cd2 120.6(5) 2_655 . ?
C25 N4 C25 118.8(9) 2_655 . ?
C6 N1 C2 120.3(8) . . ?
C6 N1 C5 127.9(7) . . ?
C2 N1 C5 111.8(8) . . ?
C30 N5 Cd2 122.2(5) 2_655 1_556 ?
C30 N5 Cd2 122.2(5) . 1_556 ?
C30 N5 C30 115.5(11) . 2_655 ?
C14 O7 Cd1 133.6(4) . 3_645 ?
O7 C14 C11 115.2(5) . . ?
O6 C14 O7 125.6(6) . . ?
O6 C14 C11 119.1(5) . . ?
C13 O4 Cd1 103.6(5) . 2_755 ?
N4 C25 H25 119.3 . . ?
N4 C25 C26 121.4(7) . . ?
C26 C25 H25 119.3 . . ?
C14 O6 Cd2 130.4(4) . 3_645 ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(7) . . ?
C19 C18 H18 119.7 . . ?
N2 C15 H15 118.1 . . ?
N2 C15 C16 123.9(8) . . ?
C16 C15 H15 118.1 . . ?
C12 C7 C6 119.9(7) . . ?
C8 C7 C12 119.9(7) . . ?
C8 C7 C6 120.0(7) . . ?
N2 C19 C18 122.4(7) . . ?
N2 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
C7 C12 H12 119.7 . . ?
C11 C12 C7 120.7(7) . . ?
C11 C12 H12 119.7 . . ?
N1 C6 C7 116.6(8) . . ?
O3 C6 N1 122.3(8) . . ?
O3 C6 C7 121.0(10) . . ?
N1 C2 H2 110.3 . . ?
N1 C2 C1 111.8(6) . . ?
N1 C2 C3 103.8(7) . . ?
C1 C2 H2 110.3 . . ?
C3 C2 H2 110.3 . . ?
C3 C2 C1 110.2(8) . . ?
C17 C16 C15 120.4(8) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C12 C11 C14 118.5(6) . . ?
C12 C11 C10 119.6(6) . . ?
C10 C11 C14 121.8(6) . . ?
C8 C9 C13 119.1(6) . . ?
C10 C9 C8 118.0(6) . . ?
C10 C9 C13 122.9(7) . . ?
C7 C8 C9 121.4(6) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
O4 C13 C9 116.6(7) . . ?
O5 C13 O4 123.0(7) . . ?
O5 C13 C9 120.3(7) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 C11 120.2(6) . . ?
C9 C10 H10 119.9 . . ?
O2 C1 Cd1 57.8(3) . . ?
O2 C1 O1 123.1(6) . . ?
O2 C1 C2 119.2(6) . . ?
O1 C1 Cd1 65.3(3) . . ?
O1 C1 C2 117.7(6) . . ?
C2 C1 Cd1 176.6(6) . . ?
C27 C26 C25 121.0(7) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C20 C21A H21A 120.3 . . ?
C22A C21A C20 119.3(10) . . ?
C22A C21A H21A 120.3 . . ?
N3 C22A C21A 123.0(10) . . ?
N3 C22A H22A 118.5 . . ?
C21A C22A H22A 118.5 . . ?
N3 C23A H23A 119.8 . . ?
N3 C23A C24A 120.5(10) . . ?
C24A C23A H23A 119.8 . . ?
C20 C24A H24A 118.9 . . ?
C23A C24A C20 122.2(10) . . ?
C23A C24A H24A 118.9 . . ?
N3 C23B H23B 120.0 . . ?
N3 C23B C24B 120(2) . . ?
C24B C23B H23B 120.0 . . ?
C20 C24B H24B 118.2 . . ?
C23B C24B C20 124(2) . . ?
C23B C24B H24B 118.2 . . ?
N3 C22B H22B 119.6 . . ?
N3 C22B C21B 121(2) . . ?
C21B C22B H22B 119.6 . . ?
C20 C21B C22B 120(2) . . ?
C20 C21B H21B 119.9 . . ?
C22B C21B H21B 119.9 . . ?
C29 C28 C27 122.4(5) . . ?
C29 C28 C27 122.4(5) 2_655 . ?
C29 C28 C29 115.1(10) 2_655 . ?
C28 C29 H29 120.5 . . ?
C30 C29 C28 119.0(9) . . ?
C30 C29 H29 120.5 . . ?
N5 C30 C29 125.6(9) . . ?
N5 C30 H30 117.2 . . ?
C29 C30 H30 117.2 . . ?
C2 C3 H3AA 110.6 . . ?
C2 C3 H3AB 110.6 . . ?
C2 C3 H3BC 110.1 . . ?
C2 C3 H3BD 110.1 . . ?
C2 C3 C4A 105.7(11) . . ?
H3AA C3 H3AB 108.7 . . ?
H3BC C3 H3BD 108.4 . . ?
C4A C3 H3AA 110.6 . . ?
C4A C3 H3AB 110.6 . . ?
C4B C3 C2 107.9(17) . . ?
C4B C3 H3BC 110.1 . . ?
C4B C3 H3BD 110.1 . . ?
N1 C5 H5AA 111.0 . . ?
N1 C5 H5AB 111.0 . . ?
N1 C5 H5BC 110.6 . . ?
N1 C5 H5BD 110.6 . . ?
N1 C5 C4A 103.6(10) . . ?
N1 C5 C4B 105.7(16) . . ?
H5AA C5 H5AB 109.0 . . ?
H5BC C5 H5BD 108.7 . . ?
C4A C5 H5AA 111.0 . . ?
C4A C5 H5AB 111.0 . . ?
C4B C5 H5BC 110.6 . . ?
C4B C5 H5BD 110.6 . . ?
C3 C4A H4AA 112.0 . . ?
C3 C4A H4AB 112.0 . . ?
C5 C4A C3 98.9(12) . . ?
C5 C4A H4AA 112.0 . . ?
C5 C4A H4AB 112.0 . . ?
H4AA C4A H4AB 109.7 . . ?
C3 C4B C5 108(3) . . ?
C3 C4B H4BA 110.2 . . ?
C3 C4B H4BB 110.2 . . ?
C5 C4B H4BA 110.2 . . ?
C5 C4B H4BB 110.2 . . ?
H4BA C4B H4BB 108.5 . . ?

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 N2 C15 C16 -171.9(8) . . . . ?
Cd1 N2 C19 C18 172.4(8) . . . . ?
Cd1 N3 C22A C21A 171.2(9) 1_556 . . . ?
Cd1 N3 C23A C24A -172.3(10) 1_556 . . . ?
Cd1 N3 C23B C24B -170.7(16) 1_556 . . . ?
Cd1 N3 C22B C21B 172(2) 1_556 . . . ?
Cd1 O2 C1 O1 -0.1(10) . . . . ?
Cd1 O2 C1 C2 -178.2(7) . . . . ?
Cd1 O1 C1 O2 0.1(9) . . . . ?
Cd1 O1 C1 C2 178.2(8) . . . . ?
Cd1 O7 C14 O6 78.8(9) 3_645 . . . ?
Cd1 O7 C14 C11 -103.9(6) 3_645 . . . ?
Cd1 O4 C13 C9 -169.3(6) 2_755 . . . ?
Cd1 O4 C13 O5 10.1(11) 2_755 . . . ?
Cd2 O1 C1 Cd1 -173.3(8) . . . . ?
Cd2 O1 C1 O2 -173.2(6) . . . . ?
Cd2 O1 C1 C2 4.9(14) . . . . ?
Cd2 N4 C25 C26 179.5(6) . . . . ?
Cd2 N5 C30 C29 178.1(10) 1_556 . . . ?
C20 C17 C18 C19 -178.1(9) . . . . ?
C20 C17 C16 C15 178.5(10) . . . . ?
C20 C21A C22A N3 1.9(18) . . . . ?
C17 C20 C21A C22A -179.8(10) . . . . ?
C17 C20 C24A C23A 179.2(11) . . . . ?
C17 C20 C24B C23B -179.7(18) . . . . ?
C17 C20 C21B C22B -179(2) . . . . ?
C17 C18 C19 N2 0.6(16) . . . . ?
N2 C15 C16 C17 -1.4(17) . . . . ?
C27 C28 C29 C30 178.3(9) . . . . ?
N3 C23A C24A C20 -1(2) . . . . ?
N3 C23B C24B C20 -2(3) . . . . ?
N3 C22B C21B C20 0(4) . . . . ?
N4 C25 C26 C27 1.0(13) . . . . ?
N1 C2 C1 O2 -21.2(13) . . . . ?
N1 C2 C1 O1 160.6(7) . . . . ?
N1 C2 C3 C4A -21.6(12) . . . . ?
N1 C2 C3 C4B 14.0(19) . . . . ?
N1 C5 C4A C3 -38.2(17) . . . . ?
N1 C5 C4B C3 16(3) . . . . ?
O7 C14 O6 Cd2 -17.0(10) . . . 3_645 ?
O7 C14 C11 C12 17.4(10) . . . . ?
O7 C14 C11 C10 -166.9(7) . . . . ?
C14 C11 C10 C9 -179.5(7) . . . . ?
C25 N4 C25 C26 -0.5(6) 2_655 . . . ?
O6 C14 C11 C12 -165.0(7) . . . . ?
O6 C14 C11 C10 10.6(10) . . . . ?
C18 C17 C16 C15 -0.6(15) . . . . ?
C15 N2 C19 C18 -2.4(13) . . . . ?
C7 C12 C11 C14 175.3(7) . . . . ?
C7 C12 C11 C10 -0.4(12) . . . . ?
C19 N2 C15 C16 2.8(14) . . . . ?
C12 C7 C6 N1 97.9(10) . . . . ?
C12 C7 C6 O3 -81.6(11) . . . . ?
C12 C7 C8 C9 -0.9(14) . . . . ?
C12 C11 C10 C9 -3.9(12) . . . . ?
C6 N1 C2 C1 -65.5(10) . . . . ?
C6 N1 C2 C3 175.7(8) . . . . ?
C6 N1 C5 C4A -151.6(12) . . . . ?
C6 N1 C5 C4B 173.1(18) . . . . ?
C6 C7 C12 C11 -172.4(8) . . . . ?
C6 C7 C8 C9 174.3(9) . . . . ?
C2 N1 C6 C7 177.5(6) . . . . ?
C2 N1 C6 O3 -3.0(12) . . . . ?
C2 N1 C5 C4A 27.8(14) . . . . ?
C2 N1 C5 C4B -7(2) . . . . ?
C2 C3 C4A C5 36.8(16) . . . . ?
C2 C3 C4B C5 -19(3) . . . . ?
C16 C17 C18 C19 1.0(15) . . . . ?
C11 C14 O6 Cd2 165.7(4) . . . 3_645 ?
C8 C7 C12 C11 2.9(13) . . . . ?
C8 C7 C6 N1 -77.4(11) . . . . ?
C8 C7 C6 O3 103.1(11) . . . . ?
C8 C9 C13 O4 -7.2(13) . . . . ?
C8 C9 C13 O5 173.4(9) . . . . ?
C8 C9 C10 C11 5.7(13) . . . . ?
C13 C9 C8 C7 178.9(9) . . . . ?
C13 C9 C10 C11 -176.6(8) . . . . ?
C10 C9 C8 C7 -3.3(14) . . . . ?
C10 C9 C13 O4 175.2(8) . . . . ?
C10 C9 C13 O5 -4.2(14) . . . . ?
C1 C2 C3 C4A -141.5(11) . . . . ?
C1 C2 C3 C4B -105.9(19) . . . . ?
C26 C27 C26 C25 -0.5(6) 2_655 . . . ?
C26 C27 C28 C29 57.4(8) . . . . ?
C26 C27 C28 C29 -122.6(8) . . . 2_655 ?
C26 C27 C28 C29 57.4(8) 2_655 . . 2_655 ?
C26 C27 C28 C29 -122.6(8) 2_655 . . . ?
C21A C20 C17 C18 26.4(14) . . . . ?
C21A C20 C17 C16 -152.7(10) . . . . ?
C21A C20 C24A C23A -0.8(16) . . . . ?
C22A N3 C23A C24A 2.6(16) . . . . ?
C23A N3 C22A C21A -3.3(17) . . . . ?
C24A C20 C17 C18 -153.5(10) . . . . ?
C24A C20 C17 C16 27.4(15) . . . . ?
C24A C20 C21A C22A 0.2(14) . . . . ?
C23B N3 C22B C21B 0(3) . . . . ?
C24B C20 C17 C18 161.5(19) . . . . ?
C24B C20 C17 C16 -18(2) . . . . ?
C24B C20 C21B C22B -1(3) . . . . ?
C22B N3 C23B C24B 1(2) . . . . ?
C21B C20 C17 C18 -20(2) . . . . ?
C21B C20 C17 C16 160.9(18) . . . . ?
C21B C20 C24B C23B 2(3) . . . . ?
C28 C27 C26 C25 179.5(6) . . . . ?
C28 C29 C30 N5 3.8(19) . . . . ?
C29 C28 C29 C30 -1.7(9) 2_655 . . . ?
C30 N5 C30 C29 -1.9(10) 2_655 . . . ?
C3 C2 C1 O2 93.6(10) . . . . ?
C3 C2 C1 O1 -84.5(10) . . . . ?
C5 N1 C6 C7 -3.1(12) . . . . ?
C5 N1 C6 O3 176.4(9) . . . . ?
C5 N1 C2 C1 115.0(9) . . . . ?
C5 N1 C2 C3 -3.8(9) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.006 -0.003 -0.257 1535 171 ' '



