# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_s18msh24
_database_code_depnum_ccdc_archive 'CCDC 1906088'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2019-03-27 deposited with the CCDC.	2019-04-17 downloaded from the CCDC.
;
_audit_creation_date             2018-04-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H90 Ca2 N4'
_chemical_formula_sum            'C66 H90 Ca2 N4'
_chemical_formula_weight         1019.57
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'colourless block'
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'
Ca Ca 0.3641 1.2855 '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'

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

_cell_length_a                   14.7014(4)
_cell_length_b                   10.3339(3)
_cell_length_c                   19.8975(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.412(2)
_cell_angle_gamma                90
_cell_volume                     3020.21(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19723
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.9120
_cell_measurement_theta_min      3.5920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.939
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.134
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37686
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.327
_diffrn_reflns_theta_min         3.665
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5651
_reflns_number_total             6031
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         6031
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.048
_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)+(0.0587P)²+0.6582P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1068
_refine_special_details          
;
The asymmetric unit in this structure comprises half of a dimer. 
A crystallographic inversion centre coincident with the 
centroid of the C8 ring serves to generate the remainder 
of the molecule.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8), C15(H15), C27(H27), C20(H20)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C13(H13), C12(H12), C25(H25), C11(H11), C23(H23), C24(H24)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C),
 C17(H17A,H17B,H17C), C22(H22A,H22B,H22C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C16(H16A,H16B,H16C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Ca1 Ca 0.40522(2) 0.56019(3) 0.56321(2) 0.02693(9) Uani 1 1 d . . . . .
N2 N 0.39034(7) 0.65872(11) 0.67027(5) 0.0261(2) Uani 1 1 d . . . . .
N1 N 0.24563(7) 0.58267(11) 0.56907(5) 0.0261(2) Uani 1 1 d . . . . .
C6 C 0.20446(8) 0.55055(13) 0.50465(6) 0.0265(3) Uani 1 1 d . . . . .
C14 C 0.20500(8) 0.64523(14) 0.45335(7) 0.0310(3) Uani 1 1 d . . . . .
C18 C 0.47884(9) 0.70150(14) 0.69299(6) 0.0286(3) Uani 1 1 d . . . . .
C4 C 0.31751(9) 0.69162(13) 0.70343(6) 0.0279(3) Uani 1 1 d . . . . .
C26 C 0.54026(10) 0.61024(16) 0.72226(7) 0.0351(3) Uani 1 1 d . . . . .
C2 C 0.19405(8) 0.61468(13) 0.61936(7) 0.0287(3) Uani 1 1 d . . . . .
C7 C 0.17238(9) 0.42475(13) 0.49051(7) 0.0293(3) Uani 1 1 d . . . . .
C3 C 0.22782(9) 0.66235(14) 0.68176(7) 0.0314(3) Uani 1 1 d . . . . .
H3 H 0.1841 0.6766 0.7134 0.038 Uiso 1 1 calc R . . . .
C8 C 0.16469(9) 0.32314(14) 0.54549(7) 0.0334(3) Uani 1 1 d . . . . .
H8 H 0.1764 0.3666 0.5888 0.040 Uiso 1 1 calc R . . . .
C19 C 0.50712(10) 0.82849(15) 0.67863(7) 0.0348(3) Uani 1 1 d . . . . .
C1 C 0.09098(9) 0.60322(16) 0.61225(7) 0.0357(3) Uani 1 1 d . . . . .
H1A H 0.0719 0.6103 0.5657 0.054 Uiso 1 1 calc GR . . . .
H1B H 0.0636 0.6712 0.6373 0.054 Uiso 1 1 calc GR . . . .
H1C H 0.0724 0.5209 0.6293 0.054 Uiso 1 1 calc GR . . . .
C13 C 0.17517(10) 0.61052(16) 0.38858(7) 0.0377(3) Uani 1 1 d . . . . .
H13 H 0.1741 0.6724 0.3546 0.045 Uiso 1 1 calc R . . . .
C12 C 0.14700(10) 0.48550(17) 0.37381(7) 0.0398(3) Uani 1 1 d . . . . .
H12 H 0.1292 0.4631 0.3299 0.048 Uiso 1 1 calc R . . . .
C5 C 0.32622(10) 0.76824(15) 0.76882(7) 0.0349(3) Uani 1 1 d . . . . .
H5A H 0.3883 0.7659 0.7859 0.052 Uiso 1 1 calc GR . . . .
H5B H 0.2875 0.7307 0.8013 0.052 Uiso 1 1 calc GR . . . .
H5C H 0.3083 0.8563 0.7605 0.052 Uiso 1 1 calc GR . . . .
C25 C 0.63079(11) 0.6466(2) 0.73276(8) 0.0468(4) Uani 1 1 d . . . . .
H25 H 0.6723 0.5874 0.7515 0.056 Uiso 1 1 calc R . . . .
C11 C 0.14539(10) 0.39416(15) 0.42432(7) 0.0361(3) Uani 1 1 d . . . . .
H11 H 0.1259 0.3106 0.4141 0.043 Uiso 1 1 calc R . . . .
C15 C 0.23586(10) 0.78261(15) 0.46955(8) 0.0384(3) Uani 1 1 d . . . . .
H15 H 0.2873 0.7764 0.5023 0.046 Uiso 1 1 calc R . . . .
C27 C 0.50738(11) 0.47618(16) 0.74178(8) 0.0415(3) Uani 1 1 d . . . . .
H27 H 0.4674 0.4446 0.7047 0.050 Uiso 1 1 calc R . . . .
C20 C 0.44159(12) 0.93001(14) 0.64990(8) 0.0393(3) Uani 1 1 d . . . . .
H20 H 0.3795 0.8983 0.6552 0.047 Uiso 1 1 calc R . . . .
C10 C 0.23493(13) 0.21563(16) 0.54029(10) 0.0490(4) Uani 1 1 d . . . . .
H10A H 0.2295 0.1772 0.4964 0.074 Uiso 1 1 calc GR . . . .
H10B H 0.2246 0.1509 0.5737 0.074 Uiso 1 1 calc GR . . . .
H10C H 0.2949 0.2510 0.5475 0.074 Uiso 1 1 calc GR . . . .
C23 C 0.59918(12) 0.85914(19) 0.69052(8) 0.0479(4) Uani 1 1 d . . . . .
H23 H 0.6195 0.9421 0.6811 0.057 Uiso 1 1 calc R . . . .
C30 C 0.41644(11) 0.3931(2) 0.45828(11) 0.0574(6) Uani 1 1 d . . . . .
C9 C 0.06857(12) 0.2668(2) 0.54581(9) 0.0503(4) Uani 1 1 d . . . . .
H9A H 0.0253 0.3358 0.5490 0.076 Uiso 1 1 calc GR . . . .
H9B H 0.0639 0.2099 0.5836 0.076 Uiso 1 1 calc GR . . . .
H9C H 0.0562 0.2194 0.5050 0.076 Uiso 1 1 calc GR . . . .
C24 C 0.66033(11) 0.7685(2) 0.71602(9) 0.0542(5) Uani 1 1 d . . . . .
H24 H 0.7216 0.7897 0.7219 0.065 Uiso 1 1 calc R . . . .
C33 C 0.53595(14) 0.66683(17) 0.48855(13) 0.0601(6) Uani 1 1 d . . . . .
C17 C 0.26902(13) 0.85741(18) 0.40912(10) 0.0510(4) Uani 1 1 d . . . . .
H17A H 0.3121 0.8057 0.3861 0.077 Uiso 1 1 calc GR . . . .
H17B H 0.2977 0.9363 0.4243 0.077 Uiso 1 1 calc GR . . . .
H17C H 0.2182 0.8773 0.3790 0.077 Uiso 1 1 calc GR . . . .
C32 C 0.46702(15) 0.6294(2) 0.44130(10) 0.0602(6) Uani 1 1 d . . . . .
C22 C 0.45390(14) 0.95295(16) 0.57495(8) 0.0470(4) Uani 1 1 d . . . . .
H22A H 0.5141 0.9855 0.5684 0.071 Uiso 1 1 calc GR . . . .
H22B H 0.4098 1.0149 0.5583 0.071 Uiso 1 1 calc GR . . . .
H22C H 0.4456 0.8729 0.5510 0.071 Uiso 1 1 calc GR . . . .
C31 C 0.41728(11) 0.5148(3) 0.42964(8) 0.0594(6) Uani 1 1 d . . . . .
C28 C 0.45124(15) 0.48052(18) 0.80447(10) 0.0548(4) Uani 1 1 d . . . . .
H28A H 0.4881 0.5135 0.8416 0.082 Uiso 1 1 calc GR . . . .
H28B H 0.4308 0.3949 0.8148 0.082 Uiso 1 1 calc GR . . . .
H28C H 0.3995 0.5360 0.7964 0.082 Uiso 1 1 calc GR . . . .
C29 C 0.58359(16) 0.3765(2) 0.75293(10) 0.0610(5) Uani 1 1 d . . . . .
H29A H 0.6207 0.3748 0.7144 0.092 Uiso 1 1 calc GR . . . .
H29B H 0.5575 0.2924 0.7593 0.092 Uiso 1 1 calc GR . . . .
H29C H 0.6204 0.3996 0.7921 0.092 Uiso 1 1 calc GR . . . .
C16 C 0.16164(15) 0.85979(17) 0.50256(12) 0.0585(5) Uani 1 1 d . . . . .
H16A H 0.1099 0.8678 0.4718 0.088 Uiso 1 1 calc GR . . . .
H16B H 0.1843 0.9443 0.5142 0.088 Uiso 1 1 calc GR . . . .
H16C H 0.1440 0.8159 0.5425 0.088 Uiso 1 1 calc GR . . . .
C21 C 0.4514(2) 1.05893(19) 0.68743(11) 0.0680(6) Uani 1 1 d . . . . .
H21A H 0.4456 1.0446 0.7347 0.102 Uiso 1 1 calc GR . . . .
H21B H 0.4046 1.1174 0.6713 0.102 Uiso 1 1 calc GR . . . .
H21C H 0.5100 1.0957 0.6798 0.102 Uiso 1 1 calc GR . . . .
H30 H 0.3719(19) 0.343(3) 0.4375(14) 0.078(8) Uiso 1 1 d . . . . .
H31 H 0.375(2) 0.527(3) 0.3942(15) 0.079(8) Uiso 1 1 d . . . . .
H33 H 0.554(2) 0.751(3) 0.4814(15) 0.089(9) Uiso 1 1 d . . . . .
H32 H 0.4505(18) 0.695(3) 0.4113(14) 0.077(8) Uiso 1 1 d . . . . .


_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
Ca1 Ca1 4.0289(5) 3_666 ?
Ca1 N2 2.3793(10) . ?
Ca1 N1 2.3654(11) . ?
Ca1 C30 2.7200(15) . ?
Ca1 C30 2.7175(16) 3_666 ?
Ca1 C33 2.7181(17) 3_666 ?
Ca1 C33 2.7121(17) . ?
Ca1 C32 2.7181(17) 3_666 ?
Ca1 C32 2.7215(17) . ?
Ca1 C31 2.7200(16) 3_666 ?
Ca1 C31 2.7121(15) . ?
N2 C18 1.4294(16) . ?
N2 C4 1.3254(17) . ?
N1 C6 1.4333(16) . ?
N1 C2 1.3228(17) . ?
C6 C14 1.4142(19) . ?
C6 C7 1.4072(19) . ?
C14 C13 1.391(2) . ?
C14 C15 1.521(2) . ?
C18 C26 1.414(2) . ?
C18 C19 1.410(2) . ?
C4 C3 1.4029(19) . ?
C4 C5 1.5239(17) . ?
C26 C25 1.390(2) . ?
C26 C27 1.523(2) . ?
C2 C3 1.4066(19) . ?
C2 C1 1.5207(17) . ?
C7 C8 1.5239(19) . ?
C7 C11 1.3957(19) . ?
C3 H3 0.9300 . ?
C8 H8 0.9800 . ?
C8 C10 1.523(2) . ?
C8 C9 1.5286(19) . ?
C19 C20 1.520(2) . ?
C19 C23 1.400(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C13 H13 0.9300 . ?
C13 C12 1.384(2) . ?
C12 H12 0.9300 . ?
C12 C11 1.380(2) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C25 H25 0.9300 . ?
C25 C24 1.378(3) . ?
C11 H11 0.9300 . ?
C15 H15 0.9800 . ?
C15 C17 1.527(2) . ?
C15 C16 1.523(3) . ?
C27 H27 0.9800 . ?
C27 C28 1.525(2) . ?
C27 C29 1.532(2) . ?
C20 H20 0.9800 . ?
C20 C22 1.528(2) . ?
C20 C21 1.531(2) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C24 1.380(3) . ?
C30 Ca1 2.7175(16) 3_666 ?
C30 C33 1.389(4) 3_666 ?
C30 C31 1.381(4) . ?
C30 H30 0.92(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C24 H24 0.9300 . ?
C33 Ca1 2.7180(17) 3_666 ?
C33 C30 1.389(4) 3_666 ?
C33 C32 1.407(4) . ?
C33 H33 0.92(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C32 Ca1 2.7181(17) 3_666 ?
C32 C31 1.406(4) . ?
C32 H32 0.93(3) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C31 Ca1 2.7201(16) 3_666 ?
C31 H31 0.93(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?

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 Ca1 Ca1 141.55(3) . 3_666 ?
N2 Ca1 C30 165.88(6) . . ?
N2 Ca1 C30 100.98(4) . 3_666 ?
N2 Ca1 C33 114.23(5) . . ?
N2 Ca1 C33 138.71(6) . 3_666 ?
N2 Ca1 C32 115.32(6) . 3_666 ?
N2 Ca1 C32 137.07(6) . . ?
N2 Ca1 C31 164.50(7) . . ?
N2 Ca1 C31 101.49(4) . 3_666 ?
N1 Ca1 Ca1 140.77(3) . 3_666 ?
N1 Ca1 N2 77.59(4) . . ?
N1 Ca1 C30 162.91(6) . 3_666 ?
N1 Ca1 C30 101.10(4) . . ?
N1 Ca1 C33 135.59(6) . . ?
N1 Ca1 C33 115.82(5) . 3_666 ?
N1 Ca1 C32 139.52(6) . 3_666 ?
N1 Ca1 C32 112.78(5) . . ?
N1 Ca1 C31 99.85(4) . . ?
N1 Ca1 C31 167.62(7) . 3_666 ?
C30 Ca1 Ca1 42.16(3) . 3_666 ?
C30 Ca1 Ca1 42.21(3) 3_666 3_666 ?
C30 Ca1 C30 84.38(5) 3_666 . ?
C30 Ca1 C33 76.66(6) 3_666 3_666 ?
C30 Ca1 C32 56.58(8) . . ?
C30 Ca1 C32 56.65(7) 3_666 3_666 ?
C30 Ca1 C32 56.81(7) 3_666 . ?
C30 Ca1 C31 29.43(8) 3_666 3_666 ?
C33 Ca1 Ca1 42.05(4) 3_666 3_666 ?
C33 Ca1 Ca1 42.16(4) . 3_666 ?
C33 Ca1 C30 29.60(8) 3_666 . ?
C33 Ca1 C30 29.65(8) . 3_666 ?
C33 Ca1 C30 76.72(6) . . ?
C33 Ca1 C33 84.20(6) . 3_666 ?
C33 Ca1 C32 30.01(8) 3_666 3_666 ?
C33 Ca1 C32 76.44(6) 3_666 . ?
C33 Ca1 C32 30.02(8) . . ?
C33 Ca1 C32 76.59(6) . 3_666 ?
C33 Ca1 C31 56.91(7) 3_666 3_666 ?
C33 Ca1 C31 56.22(8) . 3_666 ?
C32 Ca1 Ca1 42.18(4) . 3_666 ?
C32 Ca1 Ca1 42.24(4) 3_666 3_666 ?
C32 Ca1 C30 56.82(7) 3_666 . ?
C32 Ca1 C32 84.42(6) 3_666 . ?
C32 Ca1 C31 29.97(8) 3_666 3_666 ?
C31 Ca1 Ca1 42.05(3) 3_666 3_666 ?
C31 Ca1 Ca1 42.20(3) . 3_666 ?
C31 Ca1 C30 76.72(6) 3_666 . ?
C31 Ca1 C30 29.46(8) . . ?
C31 Ca1 C30 76.90(6) . 3_666 ?
C31 Ca1 C33 57.07(8) . . ?
C31 Ca1 C33 56.24(8) . 3_666 ?
C31 Ca1 C32 76.65(6) . 3_666 ?
C31 Ca1 C32 76.46(6) 3_666 . ?
C31 Ca1 C32 29.99(8) . . ?
C31 Ca1 C31 84.25(5) . 3_666 ?
C18 N2 Ca1 107.39(7) . . ?
C4 N2 Ca1 131.45(8) . . ?
C4 N2 C18 120.45(11) . . ?
C6 N1 Ca1 108.40(7) . . ?
C2 N1 Ca1 131.54(9) . . ?
C2 N1 C6 120.03(10) . . ?
C14 C6 N1 118.06(12) . . ?
C7 C6 N1 121.19(12) . . ?
C7 C6 C14 120.46(12) . . ?
C6 C14 C15 120.23(12) . . ?
C13 C14 C6 118.64(13) . . ?
C13 C14 C15 121.12(13) . . ?
C26 C18 N2 118.75(12) . . ?
C19 C18 N2 119.74(12) . . ?
C19 C18 C26 121.05(13) . . ?
N2 C4 C3 124.07(12) . . ?
N2 C4 C5 121.18(12) . . ?
C3 C4 C5 114.74(11) . . ?
C18 C26 C27 120.50(13) . . ?
C25 C26 C18 118.20(15) . . ?
C25 C26 C27 121.29(15) . . ?
N1 C2 C3 124.26(12) . . ?
N1 C2 C1 120.72(12) . . ?
C3 C2 C1 115.01(12) . . ?
C6 C7 C8 121.83(12) . . ?
C11 C7 C6 118.51(13) . . ?
C11 C7 C8 119.64(13) . . ?
C4 C3 C2 129.72(12) . . ?
C4 C3 H3 115.1 . . ?
C2 C3 H3 115.1 . . ?
C7 C8 H8 107.4 . . ?
C7 C8 C9 111.22(12) . . ?
C10 C8 C7 112.51(12) . . ?
C10 C8 H8 107.4 . . ?
C10 C8 C9 110.61(14) . . ?
C9 C8 H8 107.4 . . ?
C18 C19 C20 122.09(13) . . ?
C23 C19 C18 117.87(15) . . ?
C23 C19 C20 120.02(15) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C14 C13 H13 119.4 . . ?
C12 C13 C14 121.14(13) . . ?
C12 C13 H13 119.4 . . ?
C13 C12 H12 120.1 . . ?
C11 C12 C13 119.86(13) . . ?
C11 C12 H12 120.1 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C26 C25 H25 119.3 . . ?
C24 C25 C26 121.32(17) . . ?
C24 C25 H25 119.3 . . ?
C7 C11 H11 119.3 . . ?
C12 C11 C7 121.30(14) . . ?
C12 C11 H11 119.3 . . ?
C14 C15 H15 107.1 . . ?
C14 C15 C17 114.08(14) . . ?
C14 C15 C16 111.57(12) . . ?
C17 C15 H15 107.1 . . ?
C16 C15 H15 107.1 . . ?
C16 C15 C17 109.44(15) . . ?
C26 C27 H27 107.3 . . ?
C26 C27 C28 111.74(13) . . ?
C26 C27 C29 114.26(16) . . ?
C28 C27 H27 107.3 . . ?
C28 C27 C29 108.61(15) . . ?
C29 C27 H27 107.3 . . ?
C19 C20 H20 107.9 . . ?
C19 C20 C22 112.03(13) . . ?
C19 C20 C21 111.84(16) . . ?
C22 C20 H20 107.9 . . ?
C22 C20 C21 109.18(14) . . ?
C21 C20 H20 107.9 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C19 C23 H23 119.4 . . ?
C24 C23 C19 121.23(17) . . ?
C24 C23 H23 119.4 . . ?
Ca1 C30 Ca1 95.62(5) 3_666 . ?
Ca1 C30 H30 129.6(17) . . ?
Ca1 C30 H30 134.7(17) 3_666 . ?
C33 C30 Ca1 75.12(10) 3_666 . ?
C33 C30 Ca1 74.96(10) 3_666 3_666 ?
C33 C30 H30 114.8(18) 3_666 . ?
C31 C30 Ca1 74.95(10) . . ?
C31 C30 Ca1 75.39(10) . 3_666 ?
C31 C30 C33 134.99(16) . 3_666 ?
C31 C30 H30 110.1(18) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C25 C24 C23 120.16(14) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
Ca1 C33 Ca1 95.80(6) . 3_666 ?
Ca1 C33 H33 130.9(19) 3_666 . ?
Ca1 C33 H33 133.2(19) . . ?
C30 C33 Ca1 75.39(10) 3_666 . ?
C30 C33 Ca1 75.28(10) 3_666 3_666 ?
C30 C33 C32 135.38(18) 3_666 . ?
C30 C33 H33 113.3(19) 3_666 . ?
C32 C33 Ca1 75.36(10) . . ?
C32 C33 Ca1 75.00(10) . 3_666 ?
C32 C33 H33 111.3(19) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Ca1 C32 Ca1 95.58(6) 3_666 . ?
Ca1 C32 H32 131.8(17) 3_666 . ?
Ca1 C32 H32 132.6(17) . . ?
C33 C32 Ca1 74.62(11) . . ?
C33 C32 Ca1 75.00(10) . 3_666 ?
C33 C32 H32 113.1(17) . . ?
C31 C32 Ca1 74.63(10) . . ?
C31 C32 Ca1 75.10(10) . 3_666 ?
C31 C32 C33 134.17(18) . . ?
C31 C32 H32 112.7(17) . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Ca1 C31 Ca1 95.75(5) . 3_666 ?
Ca1 C31 H31 133.6(18) 3_666 . ?
Ca1 C31 H31 130.5(18) . . ?
C30 C31 Ca1 75.18(10) . 3_666 ?
C30 C31 Ca1 75.59(10) . . ?
C30 C31 C32 135.45(16) . . ?
C30 C31 H31 114.8(18) . . ?
C32 C31 Ca1 75.37(10) . . ?
C32 C31 Ca1 74.94(10) . 3_666 ?
C32 C31 H31 109.7(18) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
