# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_Mn_sq
_audit_block_doi                 10.5517/ccdc.csd.cc27l4ss
_database_code_depnum_ccdc_archive 'CCDC 2073025'
loop_
_audit_author_name
_audit_author_address
Mn
;Bengbu Medical College
China
;
_audit_update_record             
;
2021-06-23 deposited with the CCDC.	2021-07-06 downloaded from the CCDC.
;
_audit_creation_date             2021-06-20
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C114 H84 Mn6 N12 O26)'
_chemical_formula_sum            'C57 H42 Mn3 N6 O13'
_chemical_formula_weight         1183.83
_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'
Mn Mn 0.3368 0.7283 '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      hexagonal
_space_group_IT_number           194
_space_group_name_H-M_alt        'P 63/m m c'
_space_group_name_Hall           '-P 6c 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-y, -x, -z+1/2'
'x-y, -y, -z'
'x, x-y, -z+1/2'
'y, x, -z'
'-x+y, y, -z+1/2'
'-x, -x+y, -z'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'
'y, x, z-1/2'
'-x+y, y, z'
'-x, -x+y, z-1/2'
'-y, -x, z'
'x-y, -y, z-1/2'
'x, x-y, z'

_cell_length_a                   16.6304(4)
_cell_length_b                   16.6304(4)
_cell_length_c                   16.2162(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3884.1(3)
_cell_formula_units_Z            1.99992
_cell_measurement_reflns_used    4584
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      3.51
_cell_measurement_theta_min      25.30
_shelx_estimated_absorpt_T_max   0.897
_shelx_estimated_absorpt_T_min   0.870
_exptl_absorpt_coefficient_mu    0.529
_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    1.012
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1210
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0964
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17296
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.346
_diffrn_reflns_theta_min         2.883
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                1053
_reflns_number_total             1356
_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         0.618
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         1356
_refine_ls_number_restraints     111
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      1.051
_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)+(0.1029P)²+2.0947P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1597
_refine_special_details          ?
_olex2_refinement_description    
;
1. 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
2. Restrained distances
 C5-C6
 1.5 with sigma of 0.02
 C7-N1
 1.33 with sigma of 0.02
 N2-C6
 1.47 with sigma of 0.02
 N2-C7 = N2-C8 = N1-C9
 1.37 with sigma of 0.02
 N1-C8 \\sim N2-C9
 with sigma of 0.02
 N1-C10 \\sim N2-C13
 with sigma of 0.02
 C6-C8 \\sim C6-C7
 with sigma of 0.02
3. Restrained planarity
 C6, N1, C7, N2, C8, C9, C10, C11, C12, C13
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C5 \\sim C6 \\sim N1 \\sim C7 \\sim N2 \\sim C8 \\sim C9 \\sim C10 \\sim C11
\\sim C12 \\sim C13 \\sim C14: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C6) = Uanis(C14)
5. Same fragment restrains
{C9, C8, C13, C12, C11, C10} sigma for 1-2: 0.02, 1-3: 0.04
as
{C8, C9, C10, C11, C12, C13}
6. Others
 Fixed Sof: C5(0.5) C6(0.25) H6A(0.25) H6B(0.25) N1(0.25) C7(0.25) H7(0.25)
 N2(0.25) C8(0.25) C9(0.25) C10(0.25) H10(0.25) C11(0.25) H11(0.25) C12(0.25)
 H12(0.25) C13(0.25) H13(0.25) C14(0.25) H14A(0.25) H14B(0.25) H14C(0.25)
7.a Riding coordinates:
 C14(H14A,H14B,H14C)
7.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
7.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13)
;
_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
C1 C 0.46638(16) 0.53362(16) 0.0621(3) 0.0416(11) Uani 1 2 d S T P . .
C2 C 0.4128(3) 0.4458(3) 0.0308(3) 0.0790(15) Uani 1 1 d . . . . .
H2 H 0.351938 0.407199 0.051873 0.095 Uiso 1 1 calc R . . . .
C4 C 0.42984(15) 0.57016(15) 0.1297(3) 0.0386(10) Uani 1 2 d S T P . .
Mn1 Mn 0.26109(3) 0.52218(5) 0.250000 0.0232(3) Uani 1 4 d S T P . .
O1 O 0.34941(17) 0.51726(18) 0.15383(16) 0.0565(8) Uani 1 1 d . . . . .
O2 O 0.333333 0.666667 0.250000 0.0120(11) Uani 1 12 d S T P . .
C5 C -0.0005(7) 0.0812(5) 0.3922(5) 0.056(2) Uani 0.5 1 d D U . . .
C6 C 0.0183(14) 0.1793(11) 0.3925(14) 0.053(4) Uani 0.25 1 d D U . A -1
H6A H -0.042259 0.176943 0.396983 0.064 Uiso 0.25 1 calc R . . A -1
H6B H 0.053637 0.209546 0.443209 0.064 Uiso 0.25 1 calc R . . A -1
N1 N 0.1684(6) 0.3690(5) 0.2560(12) 0.032(3) Uani 0.25 1 d D U . A -1
C7 C 0.1358(8) 0.3333(9) 0.3300(11) 0.053(5) Uani 0.25 1 d D U . A -1
H7 H 0.155379 0.366324 0.380652 0.064 Uiso 0.25 1 calc R . . A -1
N2 N 0.0690(8) 0.2406(7) 0.3220(6) 0.044(2) Uani 0.25 1 d D U . A -1
C8 C 0.0582(7) 0.2167(7) 0.2403(10) 0.041(3) Uani 0.25 1 d D U . A -1
C9 C 0.1239(9) 0.3035(10) 0.1958(8) 0.033(3) Uani 0.25 1 d D U . A -1
C10 C 0.1306(9) 0.3032(9) 0.1104(7) 0.048(4) Uani 0.25 1 d D U . A -1
H10 H 0.172305 0.357295 0.080470 0.057 Uiso 0.25 1 calc R . . A -1
C11 C 0.0733(10) 0.2198(10) 0.0714(9) 0.055(3) Uani 0.25 1 d D U . A -1
H11 H 0.072514 0.219709 0.012839 0.066 Uiso 0.25 1 calc R . . A -1
C12 C 0.0140(11) 0.1321(12) 0.1131(9) 0.048(4) Uani 0.25 1 d D U . A -1
H12 H -0.016666 0.075444 0.083169 0.057 Uiso 0.25 1 calc R . . A -1
C13 C 0.0036(10) 0.1336(8) 0.1967(8) 0.048(3) Uani 0.25 1 d D U . A -1
H13 H -0.039990 0.079035 0.225081 0.058 Uiso 0.25 1 calc R . . A -1
C14 C -0.0125(15) 0.1656(15) 0.3930(17) 0.053(4) Uani 0.25 1 d . U . A -2
H14A H -0.072223 0.158429 0.372373 0.080 Uiso 0.25 1 d R . . A -2
H14B H 0.035817 0.204949 0.350713 0.080 Uiso 0.25 1 d R . . A -2
H14C H 0.003087 0.193099 0.444903 0.080 Uiso 0.25 1 d R . . 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
C1 C2 1.372(4) . ?
C1 C2 1.372(4) 22_665 ?
C1 C4 1.519(6) . ?
C2 C2 1.381(7) 10 ?
C2 H2 0.9500 . ?
C4 O1 1.241(3) . ?
C4 O1 1.241(3) 22_665 ?
Mn1 O1 2.172(2) 11 ?
Mn1 O1 2.172(2) 20 ?
Mn1 O1 2.172(2) 16_556 ?
Mn1 O1 2.172(2) . ?
Mn1 O2 2.0810(8) . ?
Mn1 N1 2.224(7) . ?
C5 C5 1.368(19) 20 ?
C5 C5 1.342(17) 22 ?
C5 C6 1.500(17) . ?
C5 C14 1.51(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 N2 1.482(18) . ?
N1 C7 1.328(16) . ?
N1 C9 1.372(13) . ?
C7 H7 0.9500 . ?
C7 N2 1.385(14) . ?
N2 C8 1.369(15) . ?
C8 C9 1.49(2) . ?
C8 C13 1.407(15) . ?
C9 C10 1.390(15) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(16) . ?
C11 H11 0.9500 . ?
C11 C12 1.46(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.369(17) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9967 . ?
C14 H14B 1.0096 . ?
C14 H14C 0.9304 . ?

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
C2 C1 C2 118.0(4) . 22_665 ?
C2 C1 C4 121.0(2) 22_665 . ?
C2 C1 C4 121.0(2) . . ?
C1 C2 C2 121.0(2) . 10 ?
C1 C2 H2 119.5 . . ?
C2 C2 H2 119.5 10 . ?
O1 C4 C1 116.7(2) . . ?
O1 C4 C1 116.7(2) 22_665 . ?
O1 C4 O1 126.6(4) . 22_665 ?
O1 Mn1 O1 91.79(15) . 16_556 ?
O1 Mn1 O1 91.79(15) 20 11 ?
O1 Mn1 O1 88.08(15) 16_556 11 ?
O1 Mn1 O1 88.08(15) . 20 ?
O1 Mn1 O1 176.26(14) 16_556 20 ?
O1 Mn1 O1 176.26(14) . 11 ?
O1 Mn1 N1 94.7(4) . . ?
O1 Mn1 N1 85.2(4) 20 . ?
O1 Mn1 N1 91.1(4) 16_556 . ?
O1 Mn1 N1 81.5(4) 11 . ?
O2 Mn1 O1 91.87(7) . 11 ?
O2 Mn1 O1 91.87(7) . 16_556 ?
O2 Mn1 O1 91.87(7) . 20 ?
O2 Mn1 O1 91.87(7) . . ?
O2 Mn1 N1 172.7(3) . . ?
C4 O1 Mn1 135.2(2) . . ?
Mn1 O2 Mn1 120.001(1) 3_665 . ?
Mn1 O2 Mn1 119.999(1) 14_566 . ?
Mn1 O2 Mn1 120.0 14_566 3_665 ?
C5 C5 C5 120.002(2) 22 20 ?
C5 C5 C6 130.4(9) 22 . ?
C5 C5 C6 109.6(9) 20 . ?
C5 C5 C14 113.4(9) 22 . ?
C5 C5 C14 126.6(9) 20 . ?
C5 C6 H6A 107.6 . . ?
C5 C6 H6B 107.6 . . ?
H6A C6 H6B 107.0 . . ?
N2 C6 C5 118.9(15) . . ?
N2 C6 H6A 107.6 . . ?
N2 C6 H6B 107.6 . . ?
C7 N1 Mn1 116.5(10) . . ?
C7 N1 C9 110.5(12) . . ?
C9 N1 Mn1 131.9(13) . . ?
N1 C7 H7 125.2 . . ?
N1 C7 N2 109.5(12) . . ?
N2 C7 H7 125.2 . . ?
C7 N2 C6 123.9(11) . . ?
C8 N2 C6 126.9(11) . . ?
C8 N2 C7 109.3(12) . . ?
N2 C8 C9 105.2(8) . . ?
N2 C8 C13 134.2(12) . . ?
C13 C8 C9 120.6(12) . . ?
N1 C9 C8 105.5(10) . . ?
N1 C9 C10 134.4(15) . . ?
C10 C9 C8 120.0(11) . . ?
C9 C10 H10 121.8 . . ?
C11 C10 C9 116.3(12) . . ?
C11 C10 H10 121.8 . . ?
C10 C11 H11 117.5 . . ?
C10 C11 C12 125.1(12) . . ?
C12 C11 H11 117.5 . . ?
C11 C12 H12 121.0 . . ?
C13 C12 C11 118.0(12) . . ?
C13 C12 H12 121.0 . . ?
C8 C13 H13 120.3 . . ?
C12 C13 C8 119.4(13) . . ?
C12 C13 H13 120.3 . . ?
C5 C14 H14A 118.1 . . ?
C5 C14 H14B 99.4 . . ?
C5 C14 H14C 109.3 . . ?
H14A C14 H14B 105.8 . . ?
H14A C14 H14C 112.3 . . ?
H14B C14 H14C 111.1 . . ?

_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_1Cd
_audit_block_doi                 10.5517/ccdc.csd.cc27l4rr
_database_code_depnum_ccdc_archive 'CCDC 2073024'
loop_
_audit_author_name
_audit_author_address
'Lili LIang'
;Bengbu Medical College
China
;
_audit_update_record             
;
2021-06-23 deposited with the CCDC.	2021-07-06 downloaded from the CCDC.
;
_audit_creation_date             2021-06-21
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C264 H240 Br20 Cd10 N48)'
_chemical_formula_sum            'C132 H120 Br10 Cd5 N24'
_chemical_formula_weight         3403.56
_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 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2900 2.4600 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8080 1.2020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_H-M_alt        'P 42/n'
_space_group_name_Hall           '-P 4bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'y, -x-1/2, -z-1/2'
'x-1/2, y-1/2, -z'
'-y-1/2, x, -z-1/2'

_cell_length_a                   22.450(3)
_cell_length_b                   22.450(3)
_cell_length_c                   13.047(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6576(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4086
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.092
_cell_measurement_theta_min      2.393
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.892
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.764490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.0725 before and 0.0411 after correction.
The Ratio of minimum to maximum transmission is 0.7645.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             3340
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            33526
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.265
_diffrn_reflns_theta_min         1.283
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                3621
_reflns_number_total             5955
_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       'SAINT v7.34A (Bruker, 200?)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.34A (Bruker, 200?)'
_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         1.010
_refine_diff_density_min         -3.096
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5955
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0673
_refine_ls_restrained_S_all      1.061
_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)+(0.1395P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2013
_refine_ls_wR_factor_ref         0.2327
_refine_special_details          ?
_olex2_refinement_description    
;
1. 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
2. Restrained distances
 H32B_$1-H22A_$1
 2 with sigma of 0.02
 H22A_$1-H32B_$1
 2.1 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C12(H12A,H12B), C22(H22A,H22B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C6(H6), C7(H7), C13(H13), C16(H16), C17(H17),
 C18(H18), C19(H19), C23(H23), C26(H26), C27(H27), C28(H28), C29(H29)
3.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C)
;
_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 0.250000 0.250000 -0.250000 0.0724(6) Uani 1 4 d S T P . .
Cd2 Cd 0.27886(3) 0.01243(3) -0.23511(5) 0.0358(2) Uani 1 1 d . . . . .
Br1 Br 0.22016(5) 0.11909(5) -0.25507(8) 0.0549(3) Uani 1 1 d . . . . .
Br2 Br 0.21827(6) -0.08322(6) -0.25282(10) 0.0737(4) Uani 1 1 d . . . . .
Br3 Br 0.250000 0.250000 -0.06140(14) 0.0733(6) Uani 1 2 d S T P . .
N1 N 0.2849(3) 0.0351(3) -0.0633(5) 0.0373(18) Uani 1 1 d . . . . .
N2 N 0.3002(3) 0.0908(3) 0.0771(5) 0.0367(18) Uani 1 1 d . . . . .
N3 N 0.5562(3) 0.0923(3) 0.1547(5) 0.0366(17) Uani 1 1 d . . . . .
N4 N 0.6266(3) 0.0296(3) 0.2000(6) 0.0422(18) Uani 1 1 d . . . . .
N5 N 0.3848(3) 0.0847(3) 0.5133(5) 0.0425(19) Uani 1 1 d . . . . .
N6 N 0.3227(3) 0.0341(3) 0.6097(6) 0.0436(19) Uani 1 1 d . . . . .
C1 C 0.2908(4) 0.0899(4) -0.0241(7) 0.044(2) Uani 1 1 d . . . . .
H1 H 0.288571 0.124273 -0.063722 0.053 Uiso 1 1 calc R . . . .
C2 C 0.3010(4) 0.0313(4) 0.1082(7) 0.039(2) Uani 1 1 d . . . . .
C3 C 0.2926(4) -0.0019(4) 0.0185(7) 0.040(2) Uani 1 1 d . . . . .
C4 C 0.2912(4) -0.0637(4) 0.0237(8) 0.046(2) Uani 1 1 d . . . . .
H4 H 0.285820 -0.086899 -0.034594 0.055 Uiso 1 1 calc R . . . .
C5 C 0.2981(5) -0.0885(5) 0.1171(8) 0.059(3) Uani 1 1 d . . . . .
H5 H 0.296662 -0.129810 0.122761 0.071 Uiso 1 1 calc R . . . .
C6 C 0.3071(5) -0.0546(5) 0.2057(9) 0.059(3) Uani 1 1 d . . . . .
H6 H 0.312392 -0.074032 0.268066 0.070 Uiso 1 1 calc R . . . .
C7 C 0.3085(5) 0.0043(5) 0.2033(7) 0.047(2) Uani 1 1 d . . . . .
H7 H 0.314144 0.026688 0.262511 0.057 Uiso 1 1 calc R . . . .
C8 C 0.3018(4) 0.1426(4) 0.1424(7) 0.041(2) Uani 1 1 d . . . . .
H8A H 0.269253 0.140400 0.191203 0.050 Uiso 1 1 calc R . . . .
H8B H 0.295995 0.177997 0.100953 0.050 Uiso 1 1 calc R . . . .
C9 C 0.3611(4) 0.1480(3) 0.2012(6) 0.0296(18) Uani 1 1 d . . . . .
C10 C 0.4132(4) 0.1553(4) 0.1448(6) 0.034(2) Uani 1 1 d . . . . .
C11 C 0.4678(4) 0.1524(4) 0.1962(6) 0.035(2) Uani 1 1 d . . . . .
C12 C 0.5248(4) 0.1494(4) 0.1364(8) 0.043(2) Uani 1 1 d . . . . .
H12A H 0.516081 0.153445 0.063874 0.052 Uiso 1 1 calc R . . . .
H12B H 0.550364 0.182273 0.156263 0.052 Uiso 1 1 calc R . . . .
C13 C 0.6122(4) 0.0847(4) 0.1845(7) 0.044(2) Uani 1 1 d . . . . .
H13 H 0.638638 0.116145 0.193349 0.053 Uiso 1 1 calc R . . . .
C14 C 0.5763(4) -0.0027(4) 0.1797(7) 0.038(2) Uani 1 1 d . . . . .
C15 C 0.5308(4) 0.0355(4) 0.1515(7) 0.039(2) Uani 1 1 d . . . . .
C16 C 0.4745(4) 0.0145(4) 0.1249(7) 0.045(2) Uani 1 1 d . . . . .
H16 H 0.444502 0.040714 0.105342 0.054 Uiso 1 1 calc R . . . .
C17 C 0.4646(4) -0.0441(4) 0.1281(8) 0.051(3) Uani 1 1 d . . . . .
H17 H 0.427510 -0.059109 0.109638 0.061 Uiso 1 1 calc R . . . .
C18 C 0.5096(5) -0.0828(4) 0.1591(8) 0.053(3) Uani 1 1 d . . . . .
H18 H 0.501398 -0.123355 0.162285 0.064 Uiso 1 1 calc R . . . .
C19 C 0.5656(5) -0.0636(4) 0.1851(8) 0.050(3) Uani 1 1 d . . . . .
H19 H 0.595071 -0.090196 0.205523 0.060 Uiso 1 1 calc R . . . .
C20 C 0.4692(4) 0.1468(3) 0.3056(7) 0.0336(19) Uani 1 1 d . . . . .
C21 C 0.4156(4) 0.1428(4) 0.3594(6) 0.0336(19) Uani 1 1 d . . . . .
C22 C 0.4178(5) 0.1358(4) 0.4759(7) 0.046(2) Uani 1 1 d . . . . .
H22A H 0.458998 0.132074 0.497122 0.055 Uiso 1 1 calc DR . . . .
H22B H 0.401745 0.171519 0.507347 0.055 Uiso 1 1 calc R . . . .
C23 C 0.3443(4) 0.0850(4) 0.5875(6) 0.040(2) Uani 1 1 d . . . . .
H23 H 0.332495 0.119726 0.620651 0.049 Uiso 1 1 calc R . . . .
C24 C 0.3507(4) -0.0054(4) 0.5449(7) 0.041(2) Uani 1 1 d . . . . .
C25 C 0.3904(4) 0.0252(4) 0.4833(7) 0.042(2) Uani 1 1 d . . . . .
C26 C 0.4270(5) -0.0034(5) 0.4099(7) 0.051(3) Uani 1 1 d . . . . .
H26 H 0.454312 0.017516 0.370139 0.061 Uiso 1 1 calc R . . . .
C27 C 0.4199(5) -0.0627(5) 0.4011(7) 0.054(3) Uani 1 1 d . . . . .
H27 H 0.443611 -0.083960 0.355461 0.064 Uiso 1 1 calc R . . . .
C28 C 0.3784(5) -0.0921(5) 0.4582(8) 0.059(3) Uani 1 1 d . . . . .
H28 H 0.373737 -0.132688 0.446057 0.071 Uiso 1 1 calc R . . . .
C29 C 0.3433(5) -0.0671(4) 0.5316(7) 0.049(2) Uani 1 1 d . . . . .
H29 H 0.316283 -0.089225 0.570039 0.059 Uiso 1 1 calc R . . . .
C30 C 0.3610(4) 0.1453(3) 0.3056(7) 0.0304(19) Uani 1 1 d . . . . .
C31 C 0.3040(4) 0.1443(5) 0.3670(8) 0.053(3) Uani 1 1 d . . . . .
H31A H 0.277365 0.174203 0.341367 0.080 Uiso 1 1 calc GR . . . .
H31B H 0.312815 0.152201 0.437717 0.080 Uiso 1 1 calc GR . . . .
H31C H 0.285688 0.105815 0.360983 0.080 Uiso 1 1 calc GR . . . .
C32 C 0.5283(4) 0.1455(4) 0.3581(8) 0.050(3) Uani 1 1 d . . . . .
H32A H 0.537369 0.105418 0.378447 0.076 Uiso 1 1 calc GR . . . .
H32B H 0.527112 0.170643 0.417557 0.076 Uiso 1 1 calc DGR . . . .
H32C H 0.558506 0.159593 0.311927 0.076 Uiso 1 1 calc GR . . . .
C33 C 0.4120(4) 0.1670(4) 0.0306(7) 0.050(3) Uani 1 1 d . . . . .
H33A H 0.424439 0.131886 -0.005381 0.075 Uiso 1 1 calc GR . . . .
H33B H 0.438503 0.199279 0.014727 0.075 Uiso 1 1 calc GR . . . .
H33C H 0.372246 0.177389 0.010161 0.075 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 Br1 3.0151(12) . ?
Cd1 Br1 3.0152(12) 8_655 ?
Cd1 Br1 3.0152(12) 3 ?
Cd1 Br1 3.0152(12) 6_565 ?
Cd1 Br3 2.461(2) . ?
Cd1 Br3 2.461(2) 6_565 ?
Cd2 Br1 2.7454(13) . ?
Cd2 Br2 2.5525(14) . ?
Cd2 N1 2.302(7) . ?
Cd2 N4 2.367(7) 5_655 ?
Cd2 N6 2.304(7) 1_554 ?
N1 C1 1.339(11) . ?
N1 C3 1.364(11) . ?
N2 C1 1.337(11) . ?
N2 C2 1.397(11) . ?
N2 C8 1.442(11) . ?
N3 C12 1.484(10) . ?
N3 C13 1.327(11) . ?
N3 C15 1.396(11) . ?
N4 C13 1.295(11) . ?
N4 C14 1.369(11) . ?
N5 C22 1.448(11) . ?
N5 C23 1.329(11) . ?
N5 C25 1.398(11) . ?
N6 C23 1.274(11) . ?
N6 C24 1.378(11) . ?
C2 C3 1.400(13) . ?
C2 C7 1.391(12) . ?
C3 C4 1.389(12) . ?
C4 C5 1.348(13) . ?
C5 C6 1.400(15) . ?
C6 C7 1.324(14) . ?
C8 C9 1.542(11) . ?
C9 C10 1.391(11) . ?
C9 C30 1.364(13) . ?
C10 C11 1.399(12) . ?
C10 C33 1.513(12) . ?
C11 C12 1.500(12) . ?
C11 C20 1.433(13) . ?
C14 C15 1.383(12) . ?
C14 C19 1.392(12) . ?
C15 C16 1.392(12) . ?
C16 C17 1.335(13) . ?
C17 C18 1.394(14) . ?
C18 C19 1.370(14) . ?
C20 C21 1.396(12) . ?
C20 C32 1.493(12) . ?
C21 C22 1.529(12) . ?
C21 C30 1.412(12) . ?
C24 C25 1.384(12) . ?
C24 C29 1.405(12) . ?
C25 C26 1.416(12) . ?
C26 C27 1.347(13) . ?
C27 C28 1.363(14) . ?
C28 C29 1.362(13) . ?
C30 C31 1.509(12) . ?

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
Br1 Cd1 Br1 177.48(4) . 3 ?
Br1 Cd1 Br1 90.027(1) . 6_565 ?
Br1 Cd1 Br1 90.028(1) 3 8_655 ?
Br1 Cd1 Br1 90.028(1) 3 6_565 ?
Br1 Cd1 Br1 90.029(1) . 8_655 ?
Br1 Cd1 Br1 177.48(4) 8_655 6_565 ?
Br3 Cd1 Br1 88.742(19) 6_565 . ?
Br3 Cd1 Br1 91.258(19) 6_565 6_565 ?
Br3 Cd1 Br1 88.742(19) . 8_655 ?
Br3 Cd1 Br1 91.258(19) . 3 ?
Br3 Cd1 Br1 91.258(19) . . ?
Br3 Cd1 Br1 88.742(19) 6_565 3 ?
Br3 Cd1 Br1 88.742(19) . 6_565 ?
Br3 Cd1 Br1 91.258(19) 6_565 8_655 ?
Br3 Cd1 Br3 180.0 . 6_565 ?
Br2 Cd2 Br1 117.99(5) . . ?
N1 Cd2 Br1 85.87(18) . . ?
N1 Cd2 Br2 107.77(19) . . ?
N1 Cd2 N4 81.2(3) . 5_655 ?
N1 Cd2 N6 141.6(3) . 1_554 ?
N4 Cd2 Br1 142.78(19) 5_655 . ?
N4 Cd2 Br2 99.19(19) 5_655 . ?
N6 Cd2 Br1 86.41(18) 1_554 . ?
N6 Cd2 Br2 109.0(2) 1_554 . ?
N6 Cd2 N4 82.6(3) 1_554 5_655 ?
Cd2 Br1 Cd1 137.85(5) . . ?
C1 N1 Cd2 125.5(6) . . ?
C1 N1 C3 104.4(7) . . ?
C3 N1 Cd2 129.4(6) . . ?
C1 N2 C2 105.9(7) . . ?
C1 N2 C8 126.8(8) . . ?
C2 N2 C8 126.9(7) . . ?
C13 N3 C12 127.4(8) . . ?
C13 N3 C15 106.2(7) . . ?
C15 N3 C12 126.2(7) . . ?
C13 N4 Cd2 129.5(6) . 5_655 ?
C13 N4 C14 105.5(8) . . ?
C14 N4 Cd2 124.5(6) . 5_655 ?
C23 N5 C22 126.3(8) . . ?
C23 N5 C25 105.6(8) . . ?
C25 N5 C22 128.1(8) . . ?
C23 N6 Cd2 123.5(6) . 1_556 ?
C23 N6 C24 105.4(8) . . ?
C24 N6 Cd2 126.7(6) . 1_556 ?
N1 C1 N2 114.0(8) . . ?
N2 C2 C3 105.4(8) . . ?
C7 C2 N2 132.6(9) . . ?
C7 C2 C3 122.0(9) . . ?
N1 C3 C2 110.3(8) . . ?
N1 C3 C4 130.1(9) . . ?
C4 C3 C2 119.6(9) . . ?
C5 C4 C3 117.0(9) . . ?
C4 C5 C6 122.6(10) . . ?
C7 C6 C5 121.8(10) . . ?
C6 C7 C2 116.9(10) . . ?
N2 C8 C9 112.3(7) . . ?
C10 C9 C8 118.2(8) . . ?
C30 C9 C8 119.4(7) . . ?
C30 C9 C10 122.3(7) . . ?
C9 C10 C11 118.5(8) . . ?
C9 C10 C33 121.7(8) . . ?
C11 C10 C33 119.8(8) . . ?
C10 C11 C12 119.9(8) . . ?
C10 C11 C20 120.1(7) . . ?
C20 C11 C12 119.7(8) . . ?
N3 C12 C11 111.1(7) . . ?
N4 C13 N3 113.9(9) . . ?
N4 C14 C15 109.5(8) . . ?
N4 C14 C19 130.8(9) . . ?
C15 C14 C19 119.7(9) . . ?
C14 C15 N3 104.8(8) . . ?
C14 C15 C16 121.8(8) . . ?
C16 C15 N3 133.4(8) . . ?
C17 C16 C15 118.5(9) . . ?
C16 C17 C18 120.2(10) . . ?
C19 C18 C17 122.8(10) . . ?
C18 C19 C14 117.0(10) . . ?
C11 C20 C32 118.5(8) . . ?
C21 C20 C11 119.1(7) . . ?
C21 C20 C32 122.4(8) . . ?
C20 C21 C22 118.6(8) . . ?
C20 C21 C30 119.7(8) . . ?
C30 C21 C22 121.7(8) . . ?
N5 C22 C21 113.6(7) . . ?
N6 C23 N5 115.0(8) . . ?
N6 C24 C25 109.2(8) . . ?
N6 C24 C29 131.1(9) . . ?
C25 C24 C29 119.7(8) . . ?
N5 C25 C26 132.4(9) . . ?
C24 C25 N5 104.8(8) . . ?
C24 C25 C26 122.7(9) . . ?
C27 C26 C25 116.0(9) . . ?
C26 C27 C28 120.9(9) . . ?
C29 C28 C27 125.5(10) . . ?
C28 C29 C24 115.1(9) . . ?
C9 C30 C21 119.8(7) . . ?
C9 C30 C31 122.2(8) . . ?
C21 C30 C31 118.1(8) . . ?

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
Cd2 N1 C1 N2 -172.7(6) . . . . ?
Cd2 N1 C3 C2 172.8(6) . . . . ?
Cd2 N1 C3 C4 -9.6(14) . . . . ?
Cd2 N4 C13 N3 172.4(6) 5_655 . . . ?
Cd2 N4 C14 C15 -173.3(6) 5_655 . . . ?
Cd2 N4 C14 C19 7.8(14) 5_655 . . . ?
Cd2 N6 C23 N5 157.6(6) 1_556 . . . ?
Cd2 N6 C24 C25 -156.6(6) 1_556 . . . ?
Cd2 N6 C24 C29 26.0(14) 1_556 . . . ?
N1 C3 C4 C5 -177.3(9) . . . . ?
N2 C2 C3 N1 -2.1(10) . . . . ?
N2 C2 C3 C4 -180.0(8) . . . . ?
N2 C2 C7 C6 -179.6(9) . . . . ?
N2 C8 C9 C10 62.5(10) . . . . ?
N2 C8 C9 C30 -117.1(8) . . . . ?
N3 C15 C16 C17 178.6(9) . . . . ?
N4 C14 C15 N3 0.5(10) . . . . ?
N4 C14 C15 C16 179.0(8) . . . . ?
N4 C14 C19 C18 -179.7(9) . . . . ?
N5 C25 C26 C27 -179.7(9) . . . . ?
N6 C24 C25 N5 -0.3(10) . . . . ?
N6 C24 C25 C26 178.6(8) . . . . ?
N6 C24 C29 C28 179.0(10) . . . . ?
C1 N1 C3 C2 2.3(10) . . . . ?
C1 N1 C3 C4 179.9(9) . . . . ?
C1 N2 C2 C3 1.0(9) . . . . ?
C1 N2 C2 C7 -179.5(10) . . . . ?
C1 N2 C8 C9 -122.8(9) . . . . ?
C2 N2 C1 N1 0.4(10) . . . . ?
C2 N2 C8 C9 65.5(11) . . . . ?
C2 C3 C4 C5 0.1(14) . . . . ?
C3 N1 C1 N2 -1.7(10) . . . . ?
C3 C2 C7 C6 -0.3(15) . . . . ?
C3 C4 C5 C6 -1.0(16) . . . . ?
C4 C5 C6 C7 1.3(18) . . . . ?
C5 C6 C7 C2 -0.6(16) . . . . ?
C7 C2 C3 N1 178.4(8) . . . . ?
C7 C2 C3 C4 0.5(14) . . . . ?
C8 N2 C1 N1 -172.7(8) . . . . ?
C8 N2 C2 C3 174.2(8) . . . . ?
C8 N2 C2 C7 -6.4(15) . . . . ?
C8 C9 C10 C11 -171.7(8) . . . . ?
C8 C9 C10 C33 9.2(12) . . . . ?
C8 C9 C30 C21 172.2(7) . . . . ?
C8 C9 C30 C31 -7.3(11) . . . . ?
C9 C10 C11 C12 169.5(7) . . . . ?
C9 C10 C11 C20 -4.9(12) . . . . ?
C10 C9 C30 C21 -7.4(11) . . . . ?
C10 C9 C30 C31 173.0(8) . . . . ?
C10 C11 C12 N3 -116.0(9) . . . . ?
C10 C11 C20 C21 1.6(11) . . . . ?
C10 C11 C20 C32 -178.4(8) . . . . ?
C11 C20 C21 C22 178.9(7) . . . . ?
C11 C20 C21 C30 -1.0(11) . . . . ?
C12 N3 C13 N4 176.3(8) . . . . ?
C12 N3 C15 C14 -176.3(8) . . . . ?
C12 N3 C15 C16 5.5(15) . . . . ?
C12 C11 C20 C21 -172.8(7) . . . . ?
C12 C11 C20 C32 7.2(11) . . . . ?
C13 N3 C12 C11 -126.7(9) . . . . ?
C13 N3 C15 C14 -0.7(9) . . . . ?
C13 N3 C15 C16 -178.9(10) . . . . ?
C13 N4 C14 C15 -0.1(10) . . . . ?
C13 N4 C14 C19 -178.9(10) . . . . ?
C14 N4 C13 N3 -0.4(11) . . . . ?
C14 C15 C16 C17 0.7(14) . . . . ?
C15 N3 C12 C11 48.0(12) . . . . ?
C15 N3 C13 N4 0.7(11) . . . . ?
C15 C14 C19 C18 1.6(13) . . . . ?
C15 C16 C17 C18 1.0(14) . . . . ?
C16 C17 C18 C19 -1.5(15) . . . . ?
C17 C18 C19 C14 0.1(14) . . . . ?
C19 C14 C15 N3 179.5(8) . . . . ?
C19 C14 C15 C16 -2.0(13) . . . . ?
C20 C11 C12 N3 58.4(10) . . . . ?
C20 C21 C22 N5 -125.6(9) . . . . ?
C20 C21 C30 C9 3.8(11) . . . . ?
C20 C21 C30 C31 -176.6(8) . . . . ?
C22 N5 C23 N6 -177.6(8) . . . . ?
C22 N5 C25 C24 177.7(8) . . . . ?
C22 N5 C25 C26 -1.0(16) . . . . ?
C22 C21 C30 C9 -176.1(7) . . . . ?
C22 C21 C30 C31 3.4(11) . . . . ?
C23 N5 C22 C21 -129.0(9) . . . . ?
C23 N5 C25 C24 0.2(9) . . . . ?
C23 N5 C25 C26 -178.5(10) . . . . ?
C23 N6 C24 C25 0.3(10) . . . . ?
C23 N6 C24 C29 -177.1(10) . . . . ?
C24 N6 C23 N5 -0.1(11) . . . . ?
C24 C25 C26 C27 1.8(14) . . . . ?
C25 N5 C22 C21 54.0(13) . . . . ?
C25 N5 C23 N6 0.0(11) . . . . ?
C25 C24 C29 C28 1.8(14) . . . . ?
C25 C26 C27 C28 1.8(14) . . . . ?
C26 C27 C28 C29 -3.8(17) . . . . ?
C27 C28 C29 C24 1.9(16) . . . . ?
C29 C24 C25 N5 177.4(8) . . . . ?
C29 C24 C25 C26 -3.7(14) . . . . ?
C30 C9 C10 C11 7.9(12) . . . . ?
C30 C9 C10 C33 -171.1(8) . . . . ?
C30 C21 C22 N5 54.3(11) . . . . ?
C32 C20 C21 C22 -1.0(12) . . . . ?
C32 C20 C21 C30 179.0(8) . . . . ?
C33 C10 C11 C12 -11.4(12) . . . . ?
C33 C10 C11 C20 174.2(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
