# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_spb004
_database_code_depnum_ccdc_archive 'CCDC 2164197'
loop_
_audit_author_name
_audit_author_address
'Prof. Kristof Van Hecke'
;Department of Chemistry, Ghent University
Belgium
;
_audit_update_record             
;
2022-04-04 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;
_audit_creation_date             2020-01-03
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H32 Cd2 N6 O10'
_chemical_formula_sum            'C34 H32 Cd2 N6 O10'
_chemical_formula_weight         909.48
_chemical_absolute_configuration .
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C34 H32 Cd2 N6 O10'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.3653(2)
_cell_length_b                   14.7692(2)
_cell_length_c                   20.6731(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4080.76(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20684
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      29.4130
_cell_measurement_theta_min      2.8130
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.099
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.509
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1816
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-11 15 -10 0.0982
-10 17 6 0.1003
-5 -20 0 0.0886
-17 -8 4 0.0756
-17 8 5 0.0765
18 -6 -5 0.0951
7 19 -3 0.1046
15 12 -7 0.1000
-6 3 27 0.1627
5 -2 -28 0.1498
10 -13 -16 0.0954
1 -8 27 0.1260
9 -17 9 0.0770
4 18 13 0.1249
14 7 16 0.1186
-15 0 -18 0.1224
-6 -13 -21 0.1175

_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.174
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-11.0669 15.2797 -9.9522 0.4711 -0.0608 -0.8800
-10.4195 16.7723 6.2127 -0.0720 0.0105 -0.9973
-4.8312 -20.1222 0.1994 -0.1008 -0.7649 0.6363
-17.0025 -8.3938 4.4320 -0.1269 -0.9699 -0.2080
-17.0294 8.0304 5.4213 -0.0671 -0.5180 -0.8528
17.5909 -6.3556 -5.4841 0.0764 0.5885 0.8048
6.5366 19.3790 -3.3491 0.1964 0.8181 -0.5405
14.9064 11.7938 -6.7225 0.2328 0.9722 0.0236
-5.8941 3.1804 27.3297 -0.8852 -0.1651 -0.4348
5.3935 -2.2439 -27.7559 0.9071 0.1691 0.3854
10.3087 -13.3516 -15.6878 0.4137 0.0779 0.9071
1.1431 -8.3640 26.6381 -0.9568 -0.1777 0.2301
9.0451 -17.1702 8.7249 -0.4317 -0.0793 0.8985
4.4660 17.8121 13.4092 -0.3729 0.6870 -0.6237
14.4365 6.9322 16.0104 -0.5648 0.8205 0.0878
-14.6306 -0.3139 -18.3562 0.6828 -0.6467 -0.3398
-6.4487 -12.6291 -20.9099 0.6653 -0.6311 0.3988

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45999
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.719
_diffrn_reflns_theta_min         2.758
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  51.00   1.00   30.00    --   10.33 -19.00-150.00  121
  2  ω    -52.00  69.00   1.00   30.00    --  -11.26  19.00  30.00  121
  3  ω    -83.00   3.00   1.00   30.00    --  -11.26 -57.00 -90.00   86
  4  ω    -44.00  21.00   1.00   30.00    --  -11.26  77.00  90.00   65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0041916000
_diffrn_orient_matrix_UB_12      0.0056780000
_diffrn_orient_matrix_UB_13      -0.0339559000
_diffrn_orient_matrix_UB_21      0.0434596000
_diffrn_orient_matrix_UB_22      0.0275777000
_diffrn_orient_matrix_UB_23      0.0001227000
_diffrn_orient_matrix_UB_31      0.0301743000
_diffrn_orient_matrix_UB_32      -0.0389128000
_diffrn_orient_matrix_UB_33      -0.0048752000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.751
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.839
_reflns_number_gt                9092
_reflns_number_total             10230
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.590
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         10230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0469P)²+0.9713P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0852
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.55(3)
 0.45(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C23(H23A,H23B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14), C17(H17),
 C18(H18), C21(H21), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C32(H32)
3.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 1.08464(2) 0.50929(2) 0.41776(2) 0.01636(8) Uani 1 1 d . . . . .
Cd2 Cd 0.41444(2) 0.99652(2) 0.43436(2) 0.01659(8) Uani 1 1 d . . . . .
O1 O 0.91370(19) 0.4947(2) 0.45220(13) 0.0229(6) Uani 1 1 d . . . . .
O2 O 0.7697(2) 0.5309(2) 0.49682(15) 0.0259(7) Uani 1 1 d . . . . .
O3 O 0.5540(2) 0.5075(2) 0.18175(13) 0.0253(7) Uani 1 1 d . . . . .
O4 O 0.7073(2) 0.4883(3) 0.14613(15) 0.0297(7) Uani 1 1 d . . . . .
O5 O 0.58568(19) 1.01197(19) 0.46799(13) 0.0210(6) Uani 1 1 d . . . . .
O6 O 0.7293(2) 0.9747(2) 0.51189(14) 0.0249(7) Uani 1 1 d . . . . .
O7 O 0.7919(2) 1.0207(3) 0.16217(15) 0.0309(8) Uani 1 1 d . . . . .
O8 O 0.9467(2) 1.0092(3) 0.19800(14) 0.0259(7) Uani 1 1 d . . . . .
O9 O 0.4044(3) 1.1521(2) 0.43445(17) 0.0340(8) Uani 1 1 d . . . . .
O10 O 1.0851(3) 0.3565(2) 0.40649(17) 0.0360(8) Uani 1 1 d . . . . .
N1 N 0.5260(3) 0.5439(3) 0.3087(2) 0.0360(11) Uani 1 1 d . . . . .
N2 N 0.4465(3) 0.8428(2) 0.4227(2) 0.0216(8) Uani 1 1 d . . . . .
N3 N 0.9765(3) 0.9773(3) 0.3245(2) 0.0352(11) Uani 1 1 d . . . . .
N4 N 1.0546(3) 0.6630(2) 0.4171(2) 0.0215(8) Uani 1 1 d . . . . .
N5 N 0.3835(4) 1.2842(3) 0.3795(3) 0.0531(14) Uani 1 1 d . . . . .
N6 N 1.1108(4) 0.2145(3) 0.4418(3) 0.0480(14) Uani 1 1 d . . . . .
C1 C 0.8209(3) 0.5112(3) 0.44730(19) 0.0185(8) Uani 1 1 d . . . . .
C2 C 0.7722(3) 0.5067(3) 0.38245(19) 0.0201(8) Uani 1 1 d . . . . .
C3 C 0.6724(3) 0.5274(3) 0.3750(2) 0.0213(9) Uani 1 1 d . . . . .
H3 H 0.634013 0.544490 0.411686 0.026 Uiso 1 1 calc R . . . .
C4 C 0.6264(3) 0.5237(3) 0.3134(2) 0.0213(9) Uani 1 1 d . . . . .
C5 C 0.6860(3) 0.5027(3) 0.25985(18) 0.0223(9) Uani 1 1 d . . . . .
C6 C 0.7861(3) 0.4806(4) 0.2691(2) 0.0317(11) Uani 1 1 d . . . . .
H6 H 0.825516 0.463704 0.232803 0.038 Uiso 1 1 calc R . . . .
C7 C 0.8297(3) 0.4827(4) 0.3295(2) 0.0292(11) Uani 1 1 d . . . . .
H7 H 0.898436 0.467935 0.334644 0.035 Uiso 1 1 calc R . . . .
C8 C 0.6468(3) 0.4986(4) 0.19159(19) 0.0209(8) Uani 1 1 d . . . . .
C9 C 0.4602(4) 0.5626(3) 0.3635(2) 0.0319(11) Uani 1 1 d . . . . .
H9A H 0.480644 0.523690 0.400237 0.038 Uiso 1 1 calc R . . . .
H9B H 0.391029 0.545561 0.351539 0.038 Uiso 1 1 calc R . . . .
C10 C 0.4605(4) 0.6603(4) 0.3857(3) 0.0355(12) Uani 1 1 d . . . . .
C11 C 0.3951(4) 0.6892(3) 0.4355(3) 0.0431(16) Uani 1 1 d . . . . .
H11 H 0.356148 0.646416 0.458870 0.052 Uiso 1 1 calc R . . . .
C12 C 0.3886(3) 0.7811(3) 0.4497(3) 0.0325(12) Uani 1 1 d . . . . .
H12 H 0.340136 0.800397 0.480381 0.039 Uiso 1 1 calc R . . . .
C13 C 0.5150(4) 0.8147(3) 0.3802(3) 0.0356(12) Uani 1 1 d . . . . .
H13 H 0.558809 0.858172 0.361553 0.043 Uiso 1 1 calc R . . . .
C14 C 0.5251(4) 0.7241(3) 0.3619(3) 0.0435(15) Uani 1 1 d . . . . .
H14 H 0.576733 0.706704 0.332857 0.052 Uiso 1 1 calc R . . . .
C15 C 0.6788(3) 0.9967(3) 0.46301(18) 0.0175(8) Uani 1 1 d . . . . .
C16 C 0.7275(3) 1.0054(3) 0.39840(18) 0.0181(8) Uani 1 1 d . . . . .
C17 C 0.6697(3) 1.0306(3) 0.3458(2) 0.0286(11) Uani 1 1 d . . . . .
H17 H 0.601123 1.045764 0.351168 0.034 Uiso 1 1 calc R . . . .
C18 C 0.7138(3) 1.0332(4) 0.2850(2) 0.0331(12) Uani 1 1 d . . . . .
H18 H 0.674287 1.049506 0.248602 0.040 Uiso 1 1 calc R . . . .
C19 C 0.8145(3) 1.0125(3) 0.2759(2) 0.0223(9) Uani 1 1 d . . . . .
C20 C 0.8748(3) 0.9919(3) 0.3296(2) 0.0206(8) Uani 1 1 d . . . . .
C21 C 0.8283(3) 0.9858(3) 0.3912(2) 0.0204(8) Uani 1 1 d . . . . .
H21 H 0.866596 0.968101 0.427804 0.024 Uiso 1 1 calc R . . . .
C22 C 0.8532(3) 1.0143(3) 0.2078(2) 0.0233(9) Uani 1 1 d . . . . .
C23 C 1.0409(4) 0.9498(3) 0.3772(2) 0.0304(11) Uani 1 1 d . . . . .
H23A H 1.020747 0.983474 0.416547 0.036 Uiso 1 1 calc R . . . .
H23B H 1.110306 0.967858 0.366692 0.036 Uiso 1 1 calc R . . . .
C24 C 1.0402(4) 0.8490(3) 0.3929(3) 0.0350(12) Uani 1 1 d . . . . .
C25 C 1.1060(4) 0.8130(3) 0.4396(3) 0.0360(14) Uani 1 1 d . . . . .
H25 H 1.145709 0.852331 0.465349 0.043 Uiso 1 1 calc R . . . .
C26 C 1.1124(3) 0.7209(3) 0.4477(3) 0.0319(12) Uani 1 1 d . . . . .
H26 H 1.161082 0.697908 0.476927 0.038 Uiso 1 1 calc R . . . .
C27 C 0.9855(4) 0.6960(3) 0.3748(3) 0.0376(13) Uani 1 1 d . . . . .
H27 H 0.942664 0.654433 0.353374 0.045 Uiso 1 1 calc R . . . .
C28 C 0.9748(4) 0.7876(3) 0.3616(3) 0.0400(14) Uani 1 1 d . . . . .
H28 H 0.924985 0.808566 0.332435 0.048 Uiso 1 1 calc R . . . .
C29 C 0.4112(5) 1.1968(3) 0.3851(3) 0.0451(14) Uani 1 1 d . . . . .
H29 H 0.438042 1.167999 0.347847 0.054 Uiso 1 1 calc R . . . .
C30 C 0.3510(5) 1.3328(4) 0.4320(4) 0.071(2) Uani 1 1 d . . . . .
H30A H 0.333709 1.291148 0.467168 0.106 Uiso 1 1 calc GR . . . .
H30B H 0.291810 1.368198 0.419958 0.106 Uiso 1 1 calc GR . . . .
H30C H 0.404184 1.373778 0.446389 0.106 Uiso 1 1 calc GR . . . .
C31 C 0.4005(8) 1.3342(5) 0.3160(5) 0.110(3) Uani 1 1 d . . . . .
H31A H 0.471209 1.351101 0.312378 0.164 Uiso 1 1 calc GR . . . .
H31B H 0.359084 1.388942 0.315004 0.164 Uiso 1 1 calc GR . . . .
H31C H 0.382233 1.294773 0.279755 0.164 Uiso 1 1 calc GR . . . .
C32 C 1.0889(5) 0.3019(3) 0.4502(3) 0.0425(13) Uani 1 1 d . . . . .
H32 H 1.075456 0.322413 0.492896 0.051 Uiso 1 1 calc R . . . .
C33 C 1.1299(5) 0.1783(4) 0.3806(3) 0.0549(18) Uani 1 1 d . . . . .
H33A H 1.066969 0.157851 0.361137 0.082 Uiso 1 1 calc GR . . . .
H33B H 1.175765 0.126864 0.384698 0.082 Uiso 1 1 calc GR . . . .
H33C H 1.160310 0.224776 0.353080 0.082 Uiso 1 1 calc GR . . . .
C34 C 1.1128(7) 0.1522(4) 0.4984(4) 0.085(3) Uani 1 1 d . . . . .
H34A H 1.122513 0.187452 0.538126 0.127 Uiso 1 1 calc GR . . . .
H34B H 1.168007 0.109077 0.493490 0.127 Uiso 1 1 calc GR . . . .
H34C H 1.049359 0.119231 0.500972 0.127 Uiso 1 1 calc GR . . . .


_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 2.403(3) . ?
Cd1 O5 2.383(3) 4_566 ?
Cd1 O6 2.431(3) 4_566 ?
Cd1 O7 2.341(3) 3_745 ?
Cd1 O8 2.429(3) 3_745 ?
Cd1 O10 2.268(3) . ?
Cd1 N4 2.306(4) . ?
Cd1 C22 2.726(4) 3_745 ?
Cd2 O1 2.349(3) 4_466 ?
Cd2 O2 2.435(3) 4_466 ?
Cd2 O3 2.443(3) 3_655 ?
Cd2 O4 2.330(3) 3_655 ?
Cd2 O5 2.403(3) . ?
Cd2 O9 2.301(3) . ?
Cd2 N2 2.322(4) . ?
Cd2 C1 2.749(4) 4_466 ?
Cd2 C8 2.730(4) 3_655 ?
O1 C1 1.268(5) . ?
O2 C1 1.265(5) . ?
O3 C8 1.264(5) . ?
O4 C8 1.249(5) . ?
O5 C15 1.269(4) . ?
O6 C15 1.258(5) . ?
O7 C22 1.253(5) . ?
O8 C22 1.268(5) . ?
O9 C29 1.219(7) . ?
O10 C32 1.213(6) . ?
N1 C4 1.379(5) . ?
N1 C9 1.461(6) . ?
N2 C12 1.320(6) . ?
N2 C13 1.336(6) . ?
N3 C20 1.380(5) . ?
N3 C23 1.448(6) . ?
N4 C26 1.315(6) . ?
N4 C27 1.362(6) . ?
N5 C29 1.348(6) . ?
N5 C30 1.372(9) . ?
N5 C31 1.523(9) . ?
N6 C32 1.335(6) . ?
N6 C33 1.396(8) . ?
N6 C34 1.490(8) . ?
C1 C2 1.492(5) . ?
C2 C3 1.377(5) . ?
C2 C7 1.385(6) . ?
C3 C4 1.415(6) . ?
C4 C5 1.399(6) . ?
C5 C6 1.391(6) . ?
C5 C8 1.506(5) . ?
C6 C7 1.378(6) . ?
C9 C10 1.514(7) . ?
C10 C11 1.416(7) . ?
C10 C14 1.370(7) . ?
C11 C12 1.392(7) . ?
C13 C14 1.397(7) . ?
C15 C16 1.492(5) . ?
C16 C17 1.386(6) . ?
C16 C21 1.386(5) . ?
C17 C18 1.389(6) . ?
C18 C19 1.392(6) . ?
C19 C20 1.406(6) . ?
C19 C22 1.501(6) . ?
C20 C21 1.420(5) . ?
C23 C24 1.524(7) . ?
C24 C25 1.410(7) . ?
C24 C28 1.415(7) . ?
C25 C26 1.373(7) . ?
C27 C28 1.387(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O6 125.99(9) . 4_566 ?
O1 Cd1 O8 97.36(9) . 3_745 ?
O1 Cd1 C22 125.05(11) . 3_745 ?
O5 Cd1 O1 72.54(9) 4_566 . ?
O5 Cd1 O6 54.20(9) 4_566 4_566 ?
O5 Cd1 O8 167.78(9) 4_566 3_745 ?
O5 Cd1 C22 161.00(11) 4_566 3_745 ?
O6 Cd1 C22 108.95(11) 4_566 3_745 ?
O7 Cd1 O1 152.34(10) 3_745 . ?
O7 Cd1 O5 134.83(10) 3_745 4_566 ?
O7 Cd1 O6 81.65(11) 3_745 4_566 ?
O7 Cd1 O8 54.98(10) 3_745 3_745 ?
O7 Cd1 C22 27.29(11) 3_745 3_745 ?
O8 Cd1 O6 136.59(9) 3_745 4_566 ?
O8 Cd1 C22 27.71(11) 3_745 3_745 ?
O10 Cd1 O1 86.78(12) . . ?
O10 Cd1 O5 88.32(11) . 4_566 ?
O10 Cd1 O6 98.97(13) . 4_566 ?
O10 Cd1 O7 89.84(13) . 3_745 ?
O10 Cd1 O8 84.18(13) . 3_745 ?
O10 Cd1 N4 168.34(13) . . ?
O10 Cd1 C22 85.90(14) . 3_745 ?
N4 Cd1 O1 85.65(12) . . ?
N4 Cd1 O5 97.84(12) . 4_566 ?
N4 Cd1 O6 92.66(12) . 4_566 ?
N4 Cd1 O7 92.75(13) . 3_745 ?
N4 Cd1 O8 88.00(14) . 3_745 ?
N4 Cd1 C22 91.20(14) . 3_745 ?
O1 Cd2 O2 54.72(9) 4_466 4_466 ?
O1 Cd2 O3 168.03(9) 4_466 3_655 ?
O1 Cd2 O5 73.14(9) 4_466 . ?
O1 Cd2 C1 27.38(10) 4_466 4_466 ?
O1 Cd2 C8 161.91(10) 4_466 3_655 ?
O2 Cd2 O3 136.26(9) 4_466 3_655 ?
O2 Cd2 C1 27.40(11) 4_466 4_466 ?
O2 Cd2 C8 108.73(11) 4_466 3_655 ?
O3 Cd2 C1 162.88(10) 3_655 4_466 ?
O3 Cd2 C8 27.58(10) 3_655 3_655 ?
O4 Cd2 O1 135.48(10) 3_655 4_466 ?
O4 Cd2 O2 81.62(11) 3_655 4_466 ?
O4 Cd2 O3 54.71(10) 3_655 3_655 ?
O4 Cd2 O5 151.21(10) 3_655 . ?
O4 Cd2 C1 108.42(11) 3_655 4_466 ?
O4 Cd2 C8 27.13(11) 3_655 3_655 ?
O5 Cd2 O2 127.11(9) . 4_466 ?
O5 Cd2 O3 96.51(9) . 3_655 ?
O5 Cd2 C1 100.35(10) . 4_466 ?
O5 Cd2 C8 124.09(10) . 3_655 ?
O9 Cd2 O1 86.79(11) . 4_466 ?
O9 Cd2 O2 96.87(12) . 4_466 ?
O9 Cd2 O3 86.81(12) . 3_655 ?
O9 Cd2 O4 90.68(13) . 3_655 ?
O9 Cd2 O5 87.72(12) . . ?
O9 Cd2 N2 170.56(14) . . ?
O9 Cd2 C1 90.82(13) . 4_466 ?
O9 Cd2 C8 88.39(14) . 3_655 ?
N2 Cd2 O1 99.12(12) . 4_466 ?
N2 Cd2 O2 92.55(12) . 4_466 ?
N2 Cd2 O3 86.04(13) . 3_655 ?
N2 Cd2 O4 90.22(13) . 3_655 ?
N2 Cd2 O5 86.97(11) . . ?
N2 Cd2 C1 97.80(13) . 4_466 ?
N2 Cd2 C8 88.12(15) . 3_655 ?
C8 Cd2 C1 135.47(11) 3_655 4_466 ?
Cd2 O1 Cd1 106.67(10) 4_566 . ?
C1 O1 Cd1 152.8(3) . . ?
C1 O1 Cd2 94.2(2) . 4_566 ?
C1 O2 Cd2 90.3(2) . 4_566 ?
C8 O3 Cd2 88.9(2) . 3_645 ?
C8 O4 Cd2 94.6(2) . 3_645 ?
Cd1 O5 Cd2 105.59(10) 4_466 . ?
C15 O5 Cd1 93.6(2) . 4_466 ?
C15 O5 Cd2 153.3(3) . . ?
C15 O6 Cd1 91.6(2) . 4_466 ?
C22 O7 Cd1 93.7(2) . 3_755 ?
C22 O8 Cd1 89.3(2) . 3_755 ?
C29 O9 Cd2 122.4(4) . . ?
C32 O10 Cd1 125.8(4) . . ?
C4 N1 C9 124.8(4) . . ?
C12 N2 Cd2 121.5(3) . . ?
C12 N2 C13 117.8(4) . . ?
C13 N2 Cd2 119.9(3) . . ?
C20 N3 C23 124.8(4) . . ?
C26 N4 Cd1 122.4(3) . . ?
C26 N4 C27 118.3(4) . . ?
C27 N4 Cd1 118.3(3) . . ?
C29 N5 C30 121.3(6) . . ?
C29 N5 C31 119.8(6) . . ?
C30 N5 C31 118.4(6) . . ?
C32 N6 C33 122.0(6) . . ?
C32 N6 C34 119.8(6) . . ?
C33 N6 C34 118.2(5) . . ?
O1 C1 Cd2 58.42(19) . 4_566 ?
O1 C1 C2 119.3(3) . . ?
O2 C1 Cd2 62.3(2) . 4_566 ?
O2 C1 O1 120.6(4) . . ?
O2 C1 C2 120.1(3) . . ?
C2 C1 Cd2 174.9(3) . 4_566 ?
C3 C2 C1 120.9(4) . . ?
C3 C2 C7 120.4(4) . . ?
C7 C2 C1 118.7(4) . . ?
C2 C3 C4 120.9(4) . . ?
N1 C4 C3 118.6(4) . . ?
N1 C4 C5 123.1(4) . . ?
C5 C4 C3 118.3(4) . . ?
C4 C5 C8 123.6(3) . . ?
C6 C5 C4 119.4(4) . . ?
C6 C5 C8 117.0(4) . . ?
C7 C6 C5 121.8(4) . . ?
C6 C7 C2 119.2(4) . . ?
O3 C8 Cd2 63.5(2) . 3_645 ?
O3 C8 C5 119.2(3) . . ?
O4 C8 Cd2 58.3(2) . 3_645 ?
O4 C8 O3 121.8(4) . . ?
O4 C8 C5 119.0(3) . . ?
C5 C8 Cd2 176.7(3) . 3_645 ?
N1 C9 C10 114.5(4) . . ?
C11 C10 C9 120.4(5) . . ?
C14 C10 C9 123.2(5) . . ?
C14 C10 C11 116.3(5) . . ?
C12 C11 C10 119.1(5) . . ?
N2 C12 C11 123.2(5) . . ?
N2 C13 C14 122.8(5) . . ?
C10 C14 C13 120.1(5) . . ?
O5 C15 C16 119.1(3) . . ?
O6 C15 O5 120.5(3) . . ?
O6 C15 C16 120.5(3) . . ?
C17 C16 C15 118.8(3) . . ?
C21 C16 C15 120.2(4) . . ?
C21 C16 C17 120.9(4) . . ?
C16 C17 C18 118.8(4) . . ?
C17 C18 C19 121.7(4) . . ?
C18 C19 C20 119.7(4) . . ?
C18 C19 C22 117.1(4) . . ?
C20 C19 C22 123.1(4) . . ?
N3 C20 C19 122.6(4) . . ?
N3 C20 C21 119.4(4) . . ?
C19 C20 C21 118.1(3) . . ?
C16 C21 C20 120.6(4) . . ?
O7 C22 Cd1 59.0(2) . 3_755 ?
O7 C22 O8 121.9(4) . . ?
O7 C22 C19 118.8(4) . . ?
O8 C22 Cd1 63.0(2) . 3_755 ?
O8 C22 C19 119.3(4) . . ?
C19 C22 Cd1 176.5(3) . 3_755 ?
N3 C23 C24 115.5(4) . . ?
C25 C24 C23 120.7(4) . . ?
C25 C24 C28 117.2(5) . . ?
C28 C24 C23 122.1(5) . . ?
C26 C25 C24 119.8(5) . . ?
N4 C26 C25 123.2(4) . . ?
N4 C27 C28 123.1(4) . . ?
C27 C28 C24 118.0(5) . . ?
O9 C29 N5 124.8(6) . . ?
O10 C32 N6 123.7(6) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.082 0.253 0.266 228.0 40.0 ?
2 0.418 0.247 0.734 228.0 39.9 ?
3 0.082 0.753 0.234 228.0 39.6 ?
4 -0.418 0.747 0.766 228.0 39.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'mounted on a LithoLoop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.662
_oxdiff_exptl_absorpt_empirical_full_min 0.693
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.55(3)
2 0.45(3)


