# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_s24msh44
_database_code_depnum_ccdc_archive 'CCDC 2430071'
loop_
_audit_author_name
_audit_author_address
'Kyle Pearce'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2025-03-10 deposited with the CCDC.	2025-05-07 downloaded from the CCDC.
;
_audit_creation_date             2024-06-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H104 Ca2 N4 Zn2'
_chemical_formula_sum            'C66 H104 Ca2 N4 Zn2'
_chemical_formula_weight         1164.43
_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'
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'
Zn Zn -1.5491 0.6778 '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                   12.59670(10)
_cell_length_b                   16.07320(10)
_cell_length_c                   17.2203(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.5860(10)
_cell_angle_gamma                90
_cell_volume                     3284.85(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24189
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.0910
_cell_measurement_theta_min      4.6320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.549
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    1.177
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.362
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.058
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41588
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.322
_diffrn_reflns_theta_min         3.807
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                6224
_reflns_number_total             6585
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         6585
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0259
_refine_ls_restrained_S_all      1.042
_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)+(0.0380P)²+0.9677P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0710
_refine_special_details          
;
The asymmetric unit equates to half of a dimer. The remainder arises 
by virtue of crystallographic inversion symmetry. H1 was located and 
refined without restraints. The hydrogens attached to C30,C32 and C33
were similarly located, and each refined at a distance of 0.98 Å from 
the relevant parent atom.
;
_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. Restrained distances
 C30-H30B = C30-H30A
 0.98 with sigma of 0.005
 C32_$1-H32A_$1 = C32_$1-H32B_$1
 0.98 with sigma of 0.005
 C33_$1-H33B_$1 = C33_$1-H33A_$1 = C33_$1-H33C_$1
 0.98 with sigma of 0.005
3.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22)
3.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   mixed
_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
Zn1 Zn 0.60250(2) 0.50862(2) 0.55427(2) 0.02603(6) Uani 1 1 d . . . . .
H1 H 0.5061(15) 0.4287(12) 0.5198(11) 0.044(5) Uiso 1 1 d . . . . .
Ca1 Ca 0.42298(2) 0.61841(2) 0.58268(2) 0.02221(7) Uani 1 1 d . . . . .
H30A H 0.6209(14) 0.6172(3) 0.6711(10) 0.033(4) Uiso 1 1 d D . . . .
H30B H 0.5624(11) 0.5411(12) 0.6908(11) 0.042(5) Uiso 1 1 d D . . . .
H32A H 0.7539(16) 0.4337(5) 0.5029(12) 0.046(5) Uiso 1 1 d . . . . .
H33B H 0.6548(12) 0.5200(12) 0.3816(8) 0.050(5) Uiso 1 1 d . . . . .
N1 N 0.33322(8) 0.67450(6) 0.67066(6) 0.01819(19) Uani 1 1 d . . . . .
N2 N 0.44978(8) 0.75987(6) 0.56274(6) 0.0231(2) Uani 1 1 d . . . . .
C1 C 0.35328(9) 0.74942(7) 0.70551(7) 0.0191(2) Uani 1 1 d . . . . .
C2 C 0.41088(10) 0.81375(7) 0.68155(8) 0.0228(2) Uani 1 1 d . . . . .
H2 H 0.429656 0.859687 0.718372 0.027 Uiso 1 1 calc R U . . .
C3 C 0.44570(10) 0.82194(8) 0.61220(8) 0.0249(2) Uani 1 1 d . . . . .
C4 C 0.30998(11) 0.77103(8) 0.77548(8) 0.0260(2) Uani 1 1 d . . . . .
H4A H 0.229228 0.758711 0.758725 0.039 Uiso 1 1 calc R U . . .
H4B H 0.322334 0.830339 0.788585 0.039 Uiso 1 1 calc R U . . .
H4C H 0.350465 0.737966 0.824236 0.039 Uiso 1 1 calc R U . . .
C5 C 0.47620(15) 0.91040(9) 0.59597(11) 0.0405(3) Uani 1 1 d . . . . .
H5A H 0.551517 0.924025 0.634003 0.061 Uiso 1 1 calc R U . . .
H5B H 0.421124 0.949271 0.604413 0.061 Uiso 1 1 calc R U . . .
H5C H 0.475585 0.914824 0.539066 0.061 Uiso 1 1 calc R U . . .
C6 C 0.24997(9) 0.62376(7) 0.68774(7) 0.0186(2) Uani 1 1 d . . . . .
C7 C 0.27766(10) 0.56830(7) 0.75489(7) 0.0218(2) Uani 1 1 d . . . . .
C8 C 0.19279(11) 0.51869(8) 0.76558(9) 0.0288(3) Uani 1 1 d . . . . .
H8 H 0.210712 0.480959 0.810603 0.035 Uiso 1 1 calc R U . . .
C9 C 0.08286(11) 0.52331(9) 0.71187(10) 0.0329(3) Uani 1 1 d . . . . .
H9 H 0.025883 0.489690 0.720634 0.039 Uiso 1 1 calc R U . . .
C10 C 0.05658(10) 0.57701(8) 0.64556(9) 0.0294(3) Uani 1 1 d . . . . .
H10 H -0.018757 0.579676 0.608614 0.035 Uiso 1 1 calc R U . . .
C11 C 0.13851(10) 0.62737(7) 0.63185(7) 0.0220(2) Uani 1 1 d . . . . .
C12 C 0.39718(10) 0.56001(8) 0.81571(8) 0.0267(3) Uani 1 1 d . . . . .
H12 H 0.445250 0.602893 0.801556 0.032 Uiso 1 1 calc R U . . .
C13 C 0.44715(13) 0.47447(10) 0.81057(10) 0.0407(3) Uani 1 1 d . . . . .
H13A H 0.402798 0.431592 0.826204 0.061 Uiso 1 1 calc R U . . .
H13B H 0.525210 0.472451 0.848168 0.061 Uiso 1 1 calc R U . . .
H13C H 0.445494 0.464471 0.754036 0.061 Uiso 1 1 calc R U . . .
C14 C 0.40201(13) 0.57498(11) 0.90489(9) 0.0395(3) Uani 1 1 d . . . . .
H14A H 0.373643 0.630862 0.909614 0.059 Uiso 1 1 calc R U . . .
H14B H 0.480113 0.570127 0.941954 0.059 Uiso 1 1 calc R U . . .
H14C H 0.355346 0.533519 0.920034 0.059 Uiso 1 1 calc R U . . .
C15 C 0.10732(10) 0.68657(8) 0.55886(8) 0.0268(3) Uani 1 1 d . . . . .
H15 H 0.176550 0.695211 0.543727 0.032 Uiso 1 1 calc R U . . .
C16 C 0.01608(12) 0.65213(11) 0.48260(9) 0.0402(3) Uani 1 1 d . . . . .
H16A H 0.036871 0.595900 0.471009 0.060 Uiso 1 1 calc R U . . .
H16B H 0.008882 0.688245 0.435246 0.060 Uiso 1 1 calc R U . . .
H16C H -0.055969 0.650196 0.492676 0.060 Uiso 1 1 calc R U . . .
C17 C 0.07292(12) 0.77149(9) 0.58270(10) 0.0376(3) Uani 1 1 d . . . . .
H17A H 0.011140 0.764399 0.604722 0.056 Uiso 1 1 calc R U . . .
H17B H 0.048075 0.807393 0.533915 0.056 Uiso 1 1 calc R U . . .
H17C H 0.137507 0.797097 0.624732 0.056 Uiso 1 1 calc R U . . .
C18 C 0.47795(12) 0.77657(8) 0.49001(8) 0.0286(3) Uani 1 1 d . . . . .
C19 C 0.59054(13) 0.79044(9) 0.49474(10) 0.0357(3) Uani 1 1 d . . . . .
C20 C 0.61274(16) 0.80192(12) 0.42131(12) 0.0513(4) Uani 1 1 d . . . . .
H20 H 0.688088 0.811657 0.423517 0.062 Uiso 1 1 calc R U . . .
C21 C 0.52847(19) 0.79953(14) 0.34582(12) 0.0600(5) Uani 1 1 d . . . . .
H21 H 0.545556 0.808196 0.296725 0.072 Uiso 1 1 calc R U . . .
C22 C 0.41861(16) 0.78439(13) 0.34190(10) 0.0504(4) Uani 1 1 d . . . . .
H22 H 0.360660 0.782203 0.289687 0.060 Uiso 1 1 calc R U . . .
C23 C 0.39149(13) 0.77232(9) 0.41317(9) 0.0359(3) Uani 1 1 d . . . . .
C24 C 0.68750(12) 0.79174(10) 0.57600(10) 0.0387(3) Uani 1 1 d . . . . .
H24 H 0.655043 0.788524 0.621547 0.046 Uiso 1 1 calc R U . . .
C25 C 0.75787(17) 0.87157(13) 0.58793(14) 0.0612(6) Uani 1 1 d . . . . .
H25A H 0.797896 0.872815 0.547981 0.092 Uiso 1 1 calc R U . . .
H25B H 0.812562 0.872846 0.643959 0.092 Uiso 1 1 calc R U . . .
H25C H 0.708103 0.920061 0.579463 0.092 Uiso 1 1 calc R U . . .
C26 C 0.76435(13) 0.71619(12) 0.58330(11) 0.0462(4) Uani 1 1 d . . . . .
H26A H 0.720136 0.665049 0.578082 0.069 Uiso 1 1 calc R U . . .
H26B H 0.824435 0.717028 0.637062 0.069 Uiso 1 1 calc R U . . .
H26C H 0.797650 0.718153 0.539419 0.069 Uiso 1 1 calc R U . . .
C27 C 0.26992(13) 0.75743(11) 0.40800(9) 0.0406(3) Uani 1 1 d . . . . .
H27 H 0.272110 0.718097 0.453504 0.049 Uiso 1 1 calc R U . . .
C28 C 0.19818(19) 0.7167(2) 0.32794(14) 0.0813(8) Uani 1 1 d . . . . .
H28A H 0.187345 0.755765 0.282218 0.122 Uiso 1 1 calc R U . . .
H28B H 0.124753 0.701552 0.331794 0.122 Uiso 1 1 calc R U . . .
H28C H 0.236173 0.666588 0.318188 0.122 Uiso 1 1 calc R U . . .
C29 C 0.21442(18) 0.83698(14) 0.42315(15) 0.0652(6) Uani 1 1 d . . . . .
H29A H 0.256932 0.858950 0.477843 0.098 Uiso 1 1 calc R U . . .
H29B H 0.136925 0.824984 0.420289 0.098 Uiso 1 1 calc R U . . .
H29C H 0.213667 0.878250 0.381078 0.098 Uiso 1 1 calc R U . . .
C30 C 0.62185(12) 0.55649(10) 0.66875(8) 0.0330(3) Uani 1 1 d D . . . .
C31 C 0.73752(16) 0.52647(14) 0.72661(11) 0.0558(5) Uani 1 1 d . . . . .
H31A H 0.736941 0.465716 0.731247 0.084 Uiso 1 1 calc R U . . .
H31B H 0.752977 0.551373 0.781248 0.084 Uiso 1 1 calc R U . . .
H31C H 0.796193 0.543238 0.704142 0.084 Uiso 1 1 calc R U . . .
C32 C 0.73094(11) 0.49115(9) 0.50824(10) 0.0329(3) Uani 1 1 d . . . . .
H32B H 0.7952(11) 0.5136(11) 0.5531(8) 0.043(5) Uiso 1 1 d . . . . .
C33 C 0.71777(15) 0.53951(10) 0.42893(11) 0.0416(4) Uani 1 1 d . . . . .
H33A H 0.7831(11) 0.5402(14) 0.4102(12) 0.058(6) Uiso 1 1 d . . . . .
H33C H 0.6980(16) 0.5975(5) 0.4346(12) 0.049(5) 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
Zn1 H1 1.731(19) . ?
Zn1 Ca1 3.0347(3) . ?
Zn1 C30 2.0533(13) . ?
Zn1 C32 2.0456(13) . ?
Ca1 H30A 2.447(17) . ?
Ca1 H30B 2.429(18) . ?
Ca1 H32A 2.374(19) 3_666 ?
Ca1 H33B 2.587(19) 3_666 ?
Ca1 N1 2.3527(9) . ?
Ca1 N2 2.3409(10) . ?
Ca1 C32 2.6975(14) 3_666 ?
N1 C1 1.3314(15) . ?
N1 C6 1.4346(14) . ?
N2 C3 1.3239(16) . ?
N2 C18 1.4368(16) . ?
C1 C2 1.4023(17) . ?
C1 C4 1.5200(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.4097(17) . ?
C3 C5 1.5229(18) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.4082(17) . ?
C6 C11 1.4125(16) . ?
C7 C8 1.3945(17) . ?
C7 C12 1.5245(16) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.3926(17) . ?
C11 C15 1.5193(17) . ?
C12 H12 1.0000 . ?
C12 C13 1.5269(19) . ?
C12 C14 1.5355(19) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.5298(18) . ?
C15 C17 1.5292(19) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.4107(19) . ?
C18 C23 1.406(2) . ?
C19 C20 1.396(2) . ?
C19 C24 1.518(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.376(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.393(2) . ?
C23 C27 1.523(2) . ?
C24 H24 1.0000 . ?
C24 C25 1.534(2) . ?
C24 C26 1.532(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.520(3) . ?
C27 C29 1.521(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.977(5) . ?
C30 H30B 0.978(5) . ?
C30 C31 1.541(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.982(5) . ?
C32 H32B 0.981(5) . ?
C32 C33 1.531(2) . ?
C33 H33B 0.979(5) . ?
C33 H33A 0.979(5) . ?
C33 H33C 0.978(5) . ?

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
Ca1 Zn1 H1 90.7(6) . . ?
C30 Zn1 H1 116.8(6) . . ?
C30 Zn1 Ca1 58.82(4) . . ?
C32 Zn1 H1 108.7(6) . . ?
C32 Zn1 Ca1 150.60(5) . . ?
C32 Zn1 C30 124.66(6) . . ?
Zn1 Ca1 Zn1 51.524(7) . 3_666 ?
Zn1 Ca1 H30A 107.3(3) 3_666 . ?
Zn1 Ca1 H30A 55.7(3) . . ?
Zn1 Ca1 H30B 96.4(4) 3_666 . ?
Zn1 Ca1 H30B 55.9(3) . . ?
Zn1 Ca1 H32A 106.9(2) . 3_666 ?
Zn1 Ca1 H32A 56.7(3) 3_666 3_666 ?
Zn1 Ca1 H33B 70.0(4) 3_666 3_666 ?
Zn1 Ca1 H33B 84.3(4) . 3_666 ?
H30A Ca1 H30B 36.4(4) . . ?
H30A Ca1 H32A 158.7(2) . 3_666 ?
H30A Ca1 H33B 103.5(4) . 3_666 ?
H30B Ca1 H32A 125.6(5) . 3_666 ?
H30B Ca1 H33B 67.2(4) . 3_666 ?
H32A Ca1 H33B 59.5(4) 3_666 3_666 ?
N1 Ca1 Zn1 143.58(2) . 3_666 ?
N1 Ca1 Zn1 150.64(3) . . ?
N1 Ca1 H30A 102.2(4) . . ?
N1 Ca1 H30B 94.7(3) . . ?
N1 Ca1 H32A 88.9(4) . 3_666 ?
N1 Ca1 H33B 82.8(4) . 3_666 ?
N1 Ca1 C32 102.52(4) . 3_666 ?
N2 Ca1 Zn1 121.28(3) . 3_666 ?
N2 Ca1 Zn1 112.91(3) . . ?
N2 Ca1 H30A 86.11(16) . . ?
N2 Ca1 H30B 120.4(4) . . ?
N2 Ca1 H32A 113.8(3) . 3_666 ?
N2 Ca1 H33B 162.7(5) . 3_666 ?
N2 Ca1 N1 81.16(3) . . ?
N2 Ca1 C32 131.30(4) . 3_666 ?
C32 Ca1 Zn1 87.50(3) 3_666 . ?
C32 Ca1 Zn1 41.09(3) 3_666 3_666 ?
C32 Ca1 H30A 137.73(14) 3_666 . ?
C32 Ca1 H30B 107.8(4) 3_666 . ?
C32 Ca1 H32A 21.11(14) 3_666 3_666 ?
C32 Ca1 H33B 47.2(2) 3_666 3_666 ?
C1 N1 Ca1 125.26(7) . . ?
C1 N1 C6 117.59(9) . . ?
C6 N1 Ca1 117.15(7) . . ?
C3 N2 Ca1 126.80(8) . . ?
C3 N2 C18 119.62(11) . . ?
C18 N2 Ca1 113.53(8) . . ?
N1 C1 C2 124.97(10) . . ?
N1 C1 C4 119.97(10) . . ?
C2 C1 C4 115.04(10) . . ?
C1 C2 H2 114.5 . . ?
C1 C2 C3 131.05(11) . . ?
C3 C2 H2 114.5 . . ?
N2 C3 C2 124.40(11) . . ?
N2 C3 C5 121.26(11) . . ?
C2 C3 C5 114.33(11) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 122.09(10) . . ?
C7 C6 C11 120.11(10) . . ?
C11 C6 N1 117.71(10) . . ?
C6 C7 C12 122.36(10) . . ?
C8 C7 C6 118.72(11) . . ?
C8 C7 C12 118.92(11) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.34(12) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.64(12) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.20(12) . . ?
C11 C10 H10 119.4 . . ?
C6 C11 C15 120.78(10) . . ?
C10 C11 C6 118.97(11) . . ?
C10 C11 C15 120.23(11) . . ?
C7 C12 H12 108.2 . . ?
C7 C12 C13 111.73(11) . . ?
C7 C12 C14 111.85(11) . . ?
C13 C12 H12 108.2 . . ?
C13 C12 C14 108.68(12) . . ?
C14 C12 H12 108.2 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 107.2 . . ?
C11 C15 C16 113.27(12) . . ?
C11 C15 C17 110.79(11) . . ?
C16 C15 H15 107.2 . . ?
C17 C15 H15 107.2 . . ?
C17 C15 C16 110.76(11) . . ?
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 . . ?
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 . . ?
C19 C18 N2 121.09(13) . . ?
C23 C18 N2 118.15(12) . . ?
C23 C18 C19 120.58(12) . . ?
C18 C19 C24 122.55(12) . . ?
C20 C19 C18 118.13(15) . . ?
C20 C19 C24 119.31(14) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.78(16) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.54(15) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.18(17) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 C27 120.62(12) . . ?
C22 C23 C18 118.76(15) . . ?
C22 C23 C27 120.60(15) . . ?
C19 C24 H24 107.9 . . ?
C19 C24 C25 112.66(16) . . ?
C19 C24 C26 110.84(12) . . ?
C25 C24 H24 107.9 . . ?
C26 C24 H24 107.9 . . ?
C26 C24 C25 109.35(14) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 106.9 . . ?
C28 C27 C23 113.65(15) . . ?
C28 C27 H27 106.9 . . ?
C28 C27 C29 110.47(18) . . ?
C29 C27 C23 111.64(15) . . ?
C29 C27 H27 106.9 . . ?
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 . . ?
Zn1 C30 H30A 114.6(10) . . ?
Zn1 C30 H30B 114.7(11) . . ?
H30A C30 H30B 102.3(15) . . ?
C31 C30 Zn1 106.60(10) . . ?
C31 C30 H30A 107.9(10) . . ?
C31 C30 H30B 110.6(11) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Zn1 C32 H32A 117.5(11) . . ?
Zn1 C32 H32B 101.2(11) . . ?
H32A C32 H32B 103.2(15) . . ?
C33 C32 Zn1 114.37(10) . . ?
C33 C32 H32A 109.9(11) . . ?
C33 C32 H32B 109.3(11) . . ?
Ca1 C33 H33B 52.5(12) 3_666 . ?
Ca1 C33 H33A 121.3(13) 3_666 . ?
Ca1 C33 H33C 129.4(12) 3_666 . ?
H33B C33 H33A 105.3(17) . . ?
H33B C33 H33C 103.1(16) . . ?
C32 C33 Ca1 61.64(7) . 3_666 ?
C32 C33 H33B 113.3(12) . . ?
C32 C33 H33A 116.6(13) . . ?
C32 C33 H33C 110.5(12) . . ?
H33A C33 H33C 107.0(17) . . ?

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
Zn1 C32 C33 Ca1 -76.98(7) . . . 3_666 ?
Ca1 N1 C1 C2 15.26(16) . . . . ?
Ca1 N1 C1 C4 -166.30(8) . . . . ?
Ca1 N1 C6 C7 90.28(11) . . . . ?
Ca1 N1 C6 C11 -86.16(11) . . . . ?
Ca1 N2 C3 C2 -7.92(18) . . . . ?
Ca1 N2 C3 C5 173.89(10) . . . . ?
Ca1 N2 C18 C19 -99.56(13) . . . . ?
Ca1 N2 C18 C23 75.54(13) . . . . ?
N1 C1 C2 C3 10.4(2) . . . . ?
N1 C6 C7 C8 -177.51(11) . . . . ?
N1 C6 C7 C12 1.87(17) . . . . ?
N1 C6 C11 C10 178.17(11) . . . . ?
N1 C6 C11 C15 -3.21(16) . . . . ?
N2 C18 C19 C20 176.66(14) . . . . ?
N2 C18 C19 C24 -2.2(2) . . . . ?
N2 C18 C23 C22 -176.93(14) . . . . ?
N2 C18 C23 C27 4.9(2) . . . . ?
C1 N1 C6 C7 -89.93(13) . . . . ?
C1 N1 C6 C11 93.63(13) . . . . ?
C1 C2 C3 N2 -14.7(2) . . . . ?
C1 C2 C3 C5 163.56(13) . . . . ?
C3 N2 C18 C19 77.89(17) . . . . ?
C3 N2 C18 C23 -107.01(15) . . . . ?
C4 C1 C2 C3 -168.07(13) . . . . ?
C6 N1 C1 C2 -164.51(11) . . . . ?
C6 N1 C1 C4 13.92(15) . . . . ?
C6 C7 C8 C9 -0.2(2) . . . . ?
C6 C7 C12 C13 -113.88(13) . . . . ?
C6 C7 C12 C14 124.03(13) . . . . ?
C6 C11 C15 C16 146.36(12) . . . . ?
C6 C11 C15 C17 -88.47(13) . . . . ?
C7 C6 C11 C10 1.66(17) . . . . ?
C7 C6 C11 C15 -179.73(11) . . . . ?
C7 C8 C9 C10 1.0(2) . . . . ?
C8 C7 C12 C13 65.50(16) . . . . ?
C8 C7 C12 C14 -56.59(16) . . . . ?
C8 C9 C10 C11 -0.5(2) . . . . ?
C9 C10 C11 C6 -0.8(2) . . . . ?
C9 C10 C11 C15 -179.45(13) . . . . ?
C10 C11 C15 C16 -35.04(17) . . . . ?
C10 C11 C15 C17 90.13(14) . . . . ?
C11 C6 C7 C8 -1.15(17) . . . . ?
C11 C6 C7 C12 178.22(11) . . . . ?
C12 C7 C8 C9 -179.60(13) . . . . ?
C18 N2 C3 C2 175.01(12) . . . . ?
C18 N2 C3 C5 -3.19(19) . . . . ?
C18 C19 C20 C21 -0.4(3) . . . . ?
C18 C19 C24 C25 -126.00(15) . . . . ?
C18 C19 C24 C26 111.10(16) . . . . ?
C18 C23 C27 C28 -153.91(18) . . . . ?
C18 C23 C27 C29 80.31(19) . . . . ?
C19 C18 C23 C22 -1.8(2) . . . . ?
C19 C18 C23 C27 -179.95(14) . . . . ?
C19 C20 C21 C22 -0.8(3) . . . . ?
C20 C19 C24 C25 55.1(2) . . . . ?
C20 C19 C24 C26 -67.79(19) . . . . ?
C20 C21 C22 C23 0.6(3) . . . . ?
C21 C22 C23 C18 0.6(3) . . . . ?
C21 C22 C23 C27 178.79(18) . . . . ?
C22 C23 C27 C28 28.0(2) . . . . ?
C22 C23 C27 C29 -97.8(2) . . . . ?
C23 C18 C19 C20 1.7(2) . . . . ?
C23 C18 C19 C24 -177.23(14) . . . . ?
C24 C19 C20 C21 178.56(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_s24msh20
_database_code_depnum_ccdc_archive 'CCDC 2430073'
loop_
_audit_author_name
_audit_author_address
'Kyle Pearce'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2025-03-10 deposited with the CCDC.	2025-05-07 downloaded from the CCDC.
;
_audit_creation_date             2024-04-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C73 H106 Ca2 N4, 2(C3.5 H4)'
_chemical_formula_sum            'C80 H114 Ca2 N4'
_chemical_formula_weight         1211.91
_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'
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                   14.75490(10)
_cell_length_b                   21.8797(2)
_cell_length_c                   23.3417(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.5250(10)
_cell_angle_gamma                90
_cell_volume                     7486.65(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32026
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.2620
_cell_measurement_theta_min      4.3120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.633
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.106a (Rigaku Oxford Diffraction, 2024)
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    1.075
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.249
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.085
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            64762
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.379
_diffrn_reflns_theta_min         3.379
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                13354
_reflns_number_total             14829
_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 1.171.43.106a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.104a (release 22-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     933
_refine_ls_number_reflns         14829
_refine_ls_number_restraints     264
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0478
_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)+(0.0771P)²+1.9123P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1355
_refine_special_details          
;
The asymmetric unit was noted to contain one molecule of the calcium 
complex and two regions of solvent. The tertiary-butyl methyl groups, 
in the main feature and attached to C41, were treated for 50:50 
disorder while the hydrogens attached to C30 were located and 
refined at a distance of 0.98 Å from the parent atom. 
The first of the solvent moieties presented as half of a toluene, 
straddling an inversion centre. This necessarily means that the 
intrinsic methyl functionality bears 50% site-occupancy. The 
electron density pertaining to the second solvent region equates 
to a complete solvent moiety, with half site-occupancy. There was 
considerable smearing of the associated electron-density and 
disorder modelling (33:17 ratio) ensued. The phenyl rings in 
each fractional occupancy component were refined as rigid hexagons. 
Indeed, distance and ADP restraints were employed, on merit, 
in disordered regions to assist convergence. 
;
_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. Restrained distances
 C30-H30B = C30-H30A = C30-H30C
 0.98 with sigma of 0.005
 C85-C80 \\sim C85-C84 \\sim C85A-C80A \\sim C85A-C84A
 with sigma of 0.005
 C44A-C41 \\sim C44-C41 \\sim C42-C41 \\sim C42A-C41 \\sim C43-C41 \\sim
C43A-C41
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C79A \\sim C80A \\sim C81A \\sim C82A \\sim C83A \\sim C84A \\sim C85A \\sim
C79 \\sim C80 \\sim C81 \\sim C82 \\sim C83 \\sim C84 \\sim C85: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.01 within 2A
C42 \\sim C43 \\sim C44 \\sim C42A \\sim C43A \\sim C44A: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.01 within 2A
4. Others
 Fixed Sof: H75(0.5) C42(0.5) H42A(0.5) H42B(0.5) H42C(0.5) C43(0.5) H43A(0.5)
 H43B(0.5) H43C(0.5) C44(0.5) H44A(0.5) H44B(0.5) H44C(0.5) C74(0.5) H74B(0.5)
 H74A(0.5) H74C(0.5) C42A(0.5) H42D(0.5) H42E(0.5) H42F(0.5) C43A(0.5)
 H43D(0.5) H43E(0.5) H43F(0.5) C44A(0.5) H44D(0.5) H44E(0.5) H44F(0.5)
 C79A(0.33) C80A(0.33) H80A(0.33) C81A(0.33) H81A(0.33) C82A(0.33) H82A(0.33)
 C83A(0.33) H83A(0.33) C84A(0.33) H84A(0.33) C85A(0.33) H85D(0.33) H85E(0.33)
 H85F(0.33) C79(0.17) C80(0.17) H80(0.17) C81(0.17) H81(0.17) C82(0.17)
 H82(0.17) C83(0.17) H83(0.17) C84(0.17) H84(0.17) C85(0.17) H85B(0.17)
 H85A(0.17) H85C(0.17)
5.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27), C56(H56), C59(H59), C68(H68), C71(H71)
5.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C34(H34), C46(H46),
 C52(H52), C53(H53), C54(H54), C64(H64), C65(H65), C66(H66), C75(H75), C76(H76),
  C77(H77), C80A(H80A), C81A(H81A), C82A(H82A), C83A(H83A), C84A(H84A),
 C80(H80), C81(H81), C82(H82), C83(H83), C84(H84)
5.c Fitted hexagon refined as free rotating group:
 C79A(C80A,C81A,C82A,C83A,C84A), C79(C80,C81,C82,C83,C84)
5.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C), C40(H40A,H40B,H40C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C),
 C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C60(H60A,H60B,H60C), C61(H61A,H61B,
 H61C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C72(H72A,H72B,H72C), C73(H73A,
 H73B,H73C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C),
 C74(H74B,H74A,H74C), C42A(H42D,H42E,H42F), C43A(H43D,H43E,H43F), C44A(H44D,
 H44E,H44F), C85A(H85D,H85E,H85F), C85(H85B,H85A,H85C)
;
_atom_sites_solution_hydrogens   mixed
_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
Ca1 Ca 0.40479(2) 0.26620(2) 0.26542(2) 0.02466(8) Uani 1 1 d . . . . .
H30A H 0.4155(13) 0.2336(11) 0.1588(13) 0.093(10) Uiso 1 1 d D . . . .
H36 H 0.4922(13) 0.2651(8) 0.3652(8) 0.033(5) Uiso 1 1 d . . . . .
Ca2 Ca 0.58317(2) 0.33465(2) 0.21469(2) 0.02553(9) Uani 1 1 d . . . . .
H30B H 0.467(2) 0.2853(13) 0.1342(9) 0.118(12) Uiso 1 1 d D . . . .
H30C H 0.5174(16) 0.2325(12) 0.1596(14) 0.103(11) Uiso 1 1 d D . . . .
H32 H 0.5672(12) 0.4256(8) 0.2856(8) 0.030(4) Uiso 1 1 d . . . . .
N1 N 0.26608(8) 0.26965(5) 0.30590(5) 0.0245(2) Uani 1 1 d . . . . .
N2 N 0.38901(8) 0.16272(5) 0.28575(6) 0.0263(3) Uani 1 1 d . . . . .
N3 N 0.74050(8) 0.34193(5) 0.20995(6) 0.0273(3) Uani 1 1 d . . . . .
N4 N 0.58020(9) 0.40948(6) 0.14350(6) 0.0281(3) Uani 1 1 d . . . . .
C1 C 0.34450(10) 0.13978(6) 0.32735(7) 0.0274(3) Uani 1 1 d . . . . .
C2 C 0.27624(11) 0.17118(7) 0.35293(7) 0.0298(3) Uani 1 1 d . . . . .
H2 H 0.2486(13) 0.1474(9) 0.3805(8) 0.033(5) Uiso 1 1 d . . . . .
C3 C 0.23288(10) 0.22734(7) 0.33814(7) 0.0272(3) Uani 1 1 d . . . . .
C4 C 0.36242(12) 0.07467(7) 0.34806(8) 0.0376(4) Uani 1 1 d . . . . .
H4A H 0.349778 0.046460 0.315525 0.056 Uiso 1 1 calc R U . . .
H4B H 0.322692 0.064889 0.377711 0.056 Uiso 1 1 calc R U . . .
H4C H 0.426349 0.070619 0.364329 0.056 Uiso 1 1 calc R U . . .
C5 C 0.14095(13) 0.23573(8) 0.35986(10) 0.0440(4) Uani 1 1 d . . . . .
H5A H 0.144961 0.268356 0.388801 0.066 Uiso 1 1 calc R U . . .
H5B H 0.122792 0.197528 0.377265 0.066 Uiso 1 1 calc R U . . .
H5C H 0.095523 0.246752 0.327574 0.066 Uiso 1 1 calc R U . . .
C6 C 0.44291(10) 0.12210(6) 0.25509(7) 0.0282(3) Uani 1 1 d . . . . .
C7 C 0.53343(11) 0.10784(7) 0.27651(8) 0.0321(3) Uani 1 1 d . . . . .
C8 C 0.58416(12) 0.07000(8) 0.24385(9) 0.0394(4) Uani 1 1 d . . . . .
H8 H 0.644895 0.059326 0.258294 0.047 Uiso 1 1 calc R U . . .
C9 C 0.54713(13) 0.04799(8) 0.19095(9) 0.0412(4) Uani 1 1 d . . . . .
H9 H 0.582001 0.021742 0.169542 0.049 Uiso 1 1 calc R U . . .
C10 C 0.45940(12) 0.06403(7) 0.16900(8) 0.0363(4) Uani 1 1 d . . . . .
H10 H 0.435290 0.049602 0.131991 0.044 Uiso 1 1 calc R U . . .
C11 C 0.40551(11) 0.10110(7) 0.20025(7) 0.0309(3) Uani 1 1 d . . . . .
C12 C 0.57830(11) 0.13600(7) 0.33211(8) 0.0364(4) Uani 1 1 d . . . . .
H12 H 0.529440 0.155754 0.352065 0.044 Uiso 1 1 calc R U . . .
C13 C 0.62709(18) 0.08929(10) 0.37359(11) 0.0672(7) Uani 1 1 d . . . . .
H13A H 0.585438 0.055528 0.379378 0.101 Uiso 1 1 calc R U . . .
H13B H 0.646339 0.109003 0.410682 0.101 Uiso 1 1 calc R U . . .
H13C H 0.680730 0.073421 0.357280 0.101 Uiso 1 1 calc R U . . .
C14 C 0.64451(14) 0.18620(10) 0.31736(12) 0.0576(6) Uani 1 1 d . . . . .
H14A H 0.693427 0.167962 0.297928 0.086 Uiso 1 1 calc R U . . .
H14B H 0.670831 0.206358 0.352908 0.086 Uiso 1 1 calc R U . . .
H14C H 0.611553 0.216343 0.291842 0.086 Uiso 1 1 calc R U . . .
C15 C 0.30969(12) 0.12002(7) 0.17529(7) 0.0343(3) Uani 1 1 d . . . . .
H15 H 0.302271 0.163810 0.186112 0.041 Uiso 1 1 calc R U . . .
C16 C 0.29376(16) 0.11696(11) 0.10975(9) 0.0544(5) Uani 1 1 d . . . . .
H16A H 0.340766 0.140842 0.093366 0.082 Uiso 1 1 calc R U . . .
H16B H 0.233470 0.133764 0.096422 0.082 Uiso 1 1 calc R U . . .
H16C H 0.296802 0.074318 0.097273 0.082 Uiso 1 1 calc R U . . .
C17 C 0.23556(12) 0.08406(8) 0.20161(9) 0.0421(4) Uani 1 1 d . . . . .
H17A H 0.243388 0.040296 0.194727 0.063 Uiso 1 1 calc R U . . .
H17B H 0.175370 0.097136 0.183748 0.063 Uiso 1 1 calc R U . . .
H17C H 0.240504 0.091748 0.243216 0.063 Uiso 1 1 calc R U . . .
C18 C 0.21357(9) 0.32356(7) 0.29055(7) 0.0250(3) Uani 1 1 d . . . . .
C19 C 0.16871(11) 0.32807(7) 0.23405(7) 0.0311(3) Uani 1 1 d . . . . .
C20 C 0.12116(11) 0.38141(8) 0.21744(8) 0.0358(4) Uani 1 1 d . . . . .
H20 H 0.091613 0.384832 0.179242 0.043 Uiso 1 1 calc R U . . .
C21 C 0.11614(11) 0.42933(7) 0.25537(8) 0.0346(4) Uani 1 1 d . . . . .
H21 H 0.082062 0.464951 0.243777 0.042 Uiso 1 1 calc R U . . .
C22 C 0.16139(10) 0.42489(7) 0.31056(8) 0.0320(3) Uani 1 1 d . . . . .
H22 H 0.158262 0.457985 0.336612 0.038 Uiso 1 1 calc R U . . .
C23 C 0.21135(10) 0.37306(7) 0.32875(7) 0.0270(3) Uani 1 1 d . . . . .
C24 C 0.17027(14) 0.27532(9) 0.19207(8) 0.0444(4) Uani 1 1 d . . . . .
H24 H 0.213307 0.243999 0.210737 0.053 Uiso 1 1 calc R U . . .
C25 C 0.0779(2) 0.24549(16) 0.18087(18) 0.1061(13) Uani 1 1 d . . . . .
H25A H 0.058042 0.232009 0.217489 0.159 Uiso 1 1 calc R U . . .
H25B H 0.081760 0.210136 0.155488 0.159 Uiso 1 1 calc R U . . .
H25C H 0.033848 0.274931 0.162356 0.159 Uiso 1 1 calc R U . . .
C26 C 0.2065(3) 0.29470(15) 0.13669(12) 0.0892(10) Uani 1 1 d . . . . .
H26A H 0.164338 0.324120 0.116281 0.134 Uiso 1 1 calc R U . . .
H26B H 0.211943 0.258781 0.112239 0.134 Uiso 1 1 calc R U . . .
H26C H 0.266507 0.313724 0.145722 0.134 Uiso 1 1 calc R U . . .
C27 C 0.26281(12) 0.37257(7) 0.38915(7) 0.0333(3) Uani 1 1 d . . . . .
H27 H 0.292841 0.331797 0.395694 0.040 Uiso 1 1 calc R U . . .
C28 C 0.19886(16) 0.38236(11) 0.43586(9) 0.0563(5) Uani 1 1 d . . . . .
H28A H 0.173509 0.423779 0.432578 0.084 Uiso 1 1 calc R U . . .
H28B H 0.233155 0.377075 0.474021 0.084 Uiso 1 1 calc R U . . .
H28C H 0.149108 0.352487 0.430792 0.084 Uiso 1 1 calc R U . . .
C29 C 0.33694(12) 0.42164(8) 0.39466(8) 0.0411(4) Uani 1 1 d . . . . .
H29A H 0.377562 0.415478 0.364739 0.062 Uiso 1 1 calc R U . . .
H29B H 0.372217 0.418800 0.432763 0.062 Uiso 1 1 calc R U . . .
H29C H 0.308607 0.462109 0.390028 0.062 Uiso 1 1 calc R U . . .
C30 C 0.46859(13) 0.25992(8) 0.16884(8) 0.0378(4) Uani 1 1 d D . . . .
C31 C 0.52448(10) 0.33947(7) 0.31241(7) 0.0267(3) Uani 1 1 d . . . . .
C32 C 0.55999(10) 0.39890(7) 0.32025(7) 0.0288(3) Uani 1 1 d . . . . .
C33 C 0.58476(10) 0.42617(7) 0.37391(7) 0.0303(3) Uani 1 1 d . . . . .
C34 C 0.57465(11) 0.39171(8) 0.42279(7) 0.0326(3) Uani 1 1 d . . . . .
H34 H 0.591760 0.409153 0.459713 0.039 Uiso 1 1 calc R U . . .
C35 C 0.54011(11) 0.33223(7) 0.41932(7) 0.0306(3) Uani 1 1 d . . . . .
C36 C 0.51594(10) 0.30817(7) 0.36446(7) 0.0280(3) Uani 1 1 d . . . . .
C37 C 0.61924(12) 0.49258(7) 0.37741(8) 0.0379(4) Uani 1 1 d . . . . .
C38 C 0.64546(16) 0.51349(9) 0.43980(10) 0.0542(5) Uani 1 1 d . . . . .
H38A H 0.591500 0.512371 0.460685 0.081 Uiso 1 1 calc R U . . .
H38B H 0.669306 0.555300 0.439939 0.081 Uiso 1 1 calc R U . . .
H38C H 0.692341 0.486159 0.458650 0.081 Uiso 1 1 calc R U . . .
C39 C 0.70378(13) 0.49852(9) 0.34496(10) 0.0498(5) Uani 1 1 d . . . . .
H39A H 0.751776 0.471107 0.362320 0.075 Uiso 1 1 calc R U . . .
H39B H 0.725846 0.540790 0.347460 0.075 Uiso 1 1 calc R U . . .
H39C H 0.687622 0.487460 0.304398 0.075 Uiso 1 1 calc R U . . .
C40 C 0.54311(14) 0.53448(8) 0.34976(11) 0.0511(5) Uani 1 1 d . . . . .
H40A H 0.529532 0.524309 0.308800 0.077 Uiso 1 1 calc R U . . .
H40B H 0.562984 0.577168 0.353679 0.077 Uiso 1 1 calc R U . . .
H40C H 0.488203 0.528743 0.369153 0.077 Uiso 1 1 calc R U . . .
C41 C 0.53324(12) 0.29381(8) 0.47355(7) 0.0405(4) Uani 1 1 d D . . . .
C45 C 0.78207(10) 0.39098(7) 0.19262(8) 0.0322(3) Uani 1 1 d . . . . .
C46 C 0.73682(11) 0.44202(7) 0.16559(8) 0.0370(4) Uani 1 1 d . . . . .
H46 H 0.773791 0.477472 0.164624 0.044 Uiso 1 1 calc R U . . .
C47 C 0.64690(11) 0.44950(7) 0.13993(8) 0.0332(3) Uani 1 1 d . . . . .
C48 C 0.88536(11) 0.39553(8) 0.19954(10) 0.0442(4) Uani 1 1 d . . . . .
H48A H 0.905947 0.417644 0.235161 0.066 Uiso 1 1 calc R U . . .
H48B H 0.905111 0.417510 0.166542 0.066 Uiso 1 1 calc R U . . .
H48C H 0.911732 0.354370 0.201376 0.066 Uiso 1 1 calc R U . . .
C49 C 0.62847(13) 0.50800(8) 0.10535(10) 0.0489(5) Uani 1 1 d . . . . .
H49A H 0.576529 0.501717 0.075848 0.073 Uiso 1 1 calc R U . . .
H49B H 0.682542 0.518825 0.086727 0.073 Uiso 1 1 calc R U . . .
H49C H 0.614462 0.541130 0.131187 0.073 Uiso 1 1 calc R U . . .
C50 C 0.79209(10) 0.28941(7) 0.23090(7) 0.0293(3) Uani 1 1 d . . . . .
C51 C 0.83820(10) 0.28678(7) 0.28710(7) 0.0316(3) Uani 1 1 d . . . . .
C52 C 0.88269(12) 0.23264(8) 0.30516(9) 0.0396(4) Uani 1 1 d . . . . .
H52 H 0.914279 0.230417 0.342900 0.048 Uiso 1 1 calc R U . . .
C53 C 0.88191(13) 0.18235(8) 0.26959(9) 0.0448(4) Uani 1 1 d . . . . .
H53 H 0.913365 0.146162 0.282597 0.054 Uiso 1 1 calc R U . . .
C54 C 0.83508(13) 0.18483(8) 0.21484(9) 0.0431(4) Uani 1 1 d . . . . .
H54 H 0.834093 0.149890 0.190614 0.052 Uiso 1 1 calc R U . . .
C55 C 0.78943(11) 0.23749(7) 0.19461(8) 0.0346(4) Uani 1 1 d . . . . .
C56 C 0.84006(11) 0.34013(7) 0.32890(8) 0.0346(4) Uani 1 1 d . . . . .
H56 H 0.811322 0.376159 0.307631 0.042 Uiso 1 1 calc R U . . .
C57 C 0.78476(12) 0.32543(8) 0.37888(8) 0.0405(4) Uani 1 1 d . . . . .
H57A H 0.721509 0.316480 0.363641 0.061 Uiso 1 1 calc R U . . .
H57B H 0.786096 0.360600 0.404954 0.061 Uiso 1 1 calc R U . . .
H57C H 0.811304 0.289800 0.400008 0.061 Uiso 1 1 calc R U . . .
C58 C 0.93805(12) 0.35760(9) 0.35260(9) 0.0453(4) Uani 1 1 d . . . . .
H58A H 0.964594 0.325130 0.378141 0.068 Uiso 1 1 calc R U . . .
H58B H 0.937290 0.395919 0.374282 0.068 Uiso 1 1 calc R U . . .
H58C H 0.974756 0.362896 0.320504 0.068 Uiso 1 1 calc R U . . .
C59 C 0.74074(13) 0.24014(8) 0.13388(8) 0.0411(4) Uani 1 1 d . . . . .
H59 H 0.687793 0.268536 0.134672 0.049 Uiso 1 1 calc R U . . .
C60 C 0.7024(2) 0.17845(10) 0.11168(11) 0.0690(7) Uani 1 1 d . . . . .
H60A H 0.752891 0.150740 0.106133 0.104 Uiso 1 1 calc R U . . .
H60B H 0.664420 0.184345 0.074855 0.104 Uiso 1 1 calc R U . . .
H60C H 0.665469 0.160764 0.139827 0.104 Uiso 1 1 calc R U . . .
C61 C 0.80302(19) 0.26756(14) 0.09257(11) 0.0701(7) Uani 1 1 d . . . . .
H61A H 0.823467 0.308129 0.106343 0.105 Uiso 1 1 calc R U . . .
H61B H 0.769429 0.271147 0.054014 0.105 Uiso 1 1 calc R U . . .
H61C H 0.856100 0.240972 0.090862 0.105 Uiso 1 1 calc R U . . .
C62 C 0.49618(11) 0.41568(7) 0.10672(7) 0.0302(3) Uani 1 1 d . . . . .
C63 C 0.42189(11) 0.44665(8) 0.12604(7) 0.0337(3) Uani 1 1 d . . . . .
C64 C 0.33866(13) 0.44727(10) 0.09098(9) 0.0455(4) Uani 1 1 d . . . . .
H64 H 0.287929 0.467909 0.103677 0.055 Uiso 1 1 calc R U . . .
C65 C 0.32910(14) 0.41820(10) 0.03792(9) 0.0517(5) Uani 1 1 d . . . . .
H65 H 0.272130 0.418975 0.014442 0.062 Uiso 1 1 calc R U . . .
C66 C 0.40209(15) 0.38827(10) 0.01934(8) 0.0489(5) Uani 1 1 d . . . . .
H66 H 0.395043 0.368765 -0.017257 0.059 Uiso 1 1 calc R U . . .
C67 C 0.48605(13) 0.38586(8) 0.05285(8) 0.0394(4) Uani 1 1 d . . . . .
C68 C 0.42921(11) 0.47839(8) 0.18424(8) 0.0358(4) Uani 1 1 d . . . . .
H68 H 0.493029 0.472618 0.202949 0.043 Uiso 1 1 calc R U . . .
C69 C 0.36538(13) 0.45007(9) 0.22373(8) 0.0447(4) Uani 1 1 d . . . . .
H69A H 0.302102 0.454622 0.206322 0.067 Uiso 1 1 calc R U . . .
H69B H 0.373228 0.470790 0.261186 0.067 Uiso 1 1 calc R U . . .
H69C H 0.379714 0.406567 0.229095 0.067 Uiso 1 1 calc R U . . .
C70 C 0.41212(14) 0.54739(9) 0.17830(9) 0.0481(4) Uani 1 1 d . . . . .
H70A H 0.455216 0.565223 0.153996 0.072 Uiso 1 1 calc R U . . .
H70B H 0.420651 0.566429 0.216537 0.072 Uiso 1 1 calc R U . . .
H70C H 0.349593 0.554582 0.160582 0.072 Uiso 1 1 calc R U . . .
C71 C 0.56538(16) 0.35192(11) 0.03111(9) 0.0535(5) Uani 1 1 d . . . . .
H71 H 0.612457 0.345439 0.064896 0.064 Uiso 1 1 calc R U . . .
C72 C 0.5386(2) 0.28926(11) 0.00644(12) 0.0754(8) Uani 1 1 d . . . . .
H72A H 0.510159 0.265442 0.035148 0.113 Uiso 1 1 calc R U . . .
H72B H 0.593088 0.267910 -0.003424 0.113 Uiso 1 1 calc R U . . .
H72C H 0.495195 0.294090 -0.028306 0.113 Uiso 1 1 calc R U . . .
C73 C 0.6092(2) 0.38986(14) -0.01265(15) 0.0897(10) Uani 1 1 d . . . . .
H73A H 0.564133 0.398182 -0.045925 0.135 Uiso 1 1 calc R U . . .
H73B H 0.660719 0.367355 -0.025345 0.135 Uiso 1 1 calc R U . . .
H73C H 0.630898 0.428565 0.005038 0.135 Uiso 1 1 calc R U . . .
C75 C 0.00681(18) 0.56189(12) 0.48956(10) 0.0618(6) Uani 1 1 d . . . . .
H75 H 0.011464 0.604470 0.482486 0.074 Uiso 0.5 1 calc R U P A 2
C76 C 0.07928(16) 0.53062(13) 0.51783(11) 0.0641(6) Uani 1 1 d . . . . .
H76 H 0.134281 0.551808 0.530083 0.077 Uiso 1 1 calc R U . . .
C77 C 0.07332(17) 0.46927(13) 0.52860(11) 0.0640(6) Uani 1 1 d . . . . .
H77 H 0.123753 0.448158 0.548390 0.077 Uiso 1 1 calc R U . . .
C42 C 0.6112(5) 0.2466(3) 0.4778(4) 0.071(2) Uani 0.5 1 d D U P B 1
H42A H 0.606628 0.222166 0.442401 0.107 Uiso 0.5 1 calc R U P B 1
H42B H 0.606458 0.219774 0.510913 0.107 Uiso 0.5 1 calc R U P B 1
H42C H 0.669956 0.267924 0.482714 0.107 Uiso 0.5 1 calc R U P B 1
C43 C 0.5345(7) 0.3309(6) 0.5293(4) 0.064(2) Uani 0.5 1 d D U P B 1
H43A H 0.594026 0.350740 0.537875 0.096 Uiso 0.5 1 calc R U P B 1
H43B H 0.523718 0.303593 0.561070 0.096 Uiso 0.5 1 calc R U P B 1
H43C H 0.486556 0.362073 0.524473 0.096 Uiso 0.5 1 calc R U P B 1
C44 C 0.4443(5) 0.2568(5) 0.4693(6) 0.067(3) Uani 0.5 1 d D U P B 1
H44A H 0.392337 0.284817 0.468471 0.100 Uiso 0.5 1 calc R U P B 1
H44B H 0.445230 0.229760 0.502829 0.100 Uiso 0.5 1 calc R U P B 1
H44C H 0.438665 0.232310 0.433962 0.100 Uiso 0.5 1 calc R U P B 1
C74 C 0.0137(3) 0.6260(2) 0.4813(2) 0.0597(11) Uani 0.5 1 d . . P C 1
H74B H -0.000742 0.635569 0.440227 0.090 Uiso 0.5 1 calc R U P C 1
H74A H 0.075974 0.639452 0.494380 0.090 Uiso 0.5 1 calc R U P C 1
H74C H -0.029308 0.647144 0.503451 0.090 Uiso 0.5 1 calc R U P C 1
C42A C 0.6304(4) 0.2714(4) 0.4939(4) 0.077(2) Uani 0.5 1 d D U P B 2
H42D H 0.653282 0.247196 0.463288 0.116 Uiso 0.5 1 calc R U P B 2
H42E H 0.629403 0.246127 0.528466 0.116 Uiso 0.5 1 calc R U P B 2
H42F H 0.670434 0.306701 0.502906 0.116 Uiso 0.5 1 calc R U P B 2
C43A C 0.5004(7) 0.3344(5) 0.5206(4) 0.069(3) Uani 0.5 1 d D U P B 2
H43D H 0.542369 0.368938 0.528304 0.104 Uiso 0.5 1 calc R U P B 2
H43E H 0.498668 0.310499 0.555933 0.104 Uiso 0.5 1 calc R U P B 2
H43F H 0.439129 0.349855 0.507595 0.104 Uiso 0.5 1 calc R U P B 2
C44A C 0.4667(6) 0.2402(4) 0.4627(6) 0.066(3) Uani 0.5 1 d D U P B 2
H44D H 0.408596 0.255039 0.443032 0.099 Uiso 0.5 1 calc R U P B 2
H44E H 0.456305 0.221570 0.499549 0.099 Uiso 0.5 1 calc R U P B 2
H44F H 0.492514 0.209649 0.438443 0.099 Uiso 0.5 1 calc R U P B 2
C79A C 0.4650(4) 0.0123(4) 0.4996(4) 0.099(2) Uani 0.33 1 d G U P D -2
C80A C 0.4369(4) -0.0388(4) 0.4668(4) 0.101(2) Uani 0.33 1 d DG U P D -2
H80A H 0.373878 -0.045386 0.455245 0.121 Uiso 0.33 1 calc R U P D -2
C81A C 0.5011(6) -0.0801(3) 0.4509(3) 0.088(2) Uani 0.33 1 d G U P D -2
H81A H 0.481897 -0.115023 0.428554 0.105 Uiso 0.33 1 calc R U P D -2
C82A C 0.5934(5) -0.0705(3) 0.4679(3) 0.074(2) Uani 0.33 1 d G U P D -2
H82A H 0.637233 -0.098734 0.457024 0.089 Uiso 0.33 1 calc R U P D -2
C83A C 0.6215(4) -0.0194(3) 0.5006(3) 0.0711(18) Uani 0.33 1 d G U P D -2
H83A H 0.684550 -0.012807 0.512187 0.085 Uiso 0.33 1 calc R U P D -2
C84A C 0.5573(5) 0.0219(3) 0.5165(4) 0.076(2) Uani 0.33 1 d DG U P D -2
H84A H 0.576531 0.056831 0.538878 0.091 Uiso 0.33 1 calc R U P D -2
C85A C 0.3955(9) 0.0600(7) 0.5135(6) 0.115(3) Uani 0.33 1 d D U P D -2
H85D H 0.407196 0.098544 0.494215 0.172 Uiso 0.33 1 calc R U P D -2
H85E H 0.400792 0.066587 0.555294 0.172 Uiso 0.33 1 calc R U P D -2
H85F H 0.333882 0.045647 0.499995 0.172 Uiso 0.33 1 calc R U P D -2
C79 C 0.4817(10) 0.0301(7) 0.5122(8) 0.092(3) Uani 0.17 1 d G U P E -1
C80 C 0.4169(9) -0.0096(7) 0.4851(8) 0.099(3) Uani 0.17 1 d DG U P E -1
H80 H 0.353772 -0.001183 0.485449 0.118 Uiso 0.17 1 calc R U P E -1
C81 C 0.4444(11) -0.0614(6) 0.4573(8) 0.088(3) Uani 0.17 1 d G U P E -1
H81 H 0.400026 -0.088524 0.438738 0.105 Uiso 0.17 1 calc R U P E -1
C82 C 0.5367(12) -0.0737(6) 0.4567(7) 0.087(3) Uani 0.17 1 d G U P E -1
H82 H 0.555460 -0.109152 0.437785 0.104 Uiso 0.17 1 calc R U P E -1
C83 C 0.6015(9) -0.0341(7) 0.4839(7) 0.084(3) Uani 0.17 1 d G U P E -1
H83 H 0.664642 -0.042439 0.483543 0.100 Uiso 0.17 1 calc R U P E -1
C84 C 0.5741(10) 0.0178(7) 0.5117(8) 0.084(3) Uani 0.17 1 d DG U P E -1
H84 H 0.618391 0.044902 0.530255 0.101 Uiso 0.17 1 calc R U P E -1
C85 C 0.4520(16) 0.0929(8) 0.5321(11) 0.107(4) Uani 0.17 1 d D U P E -1
H85B H 0.479927 0.100469 0.571586 0.160 Uiso 0.17 1 calc R U P E -1
H85A H 0.385468 0.093898 0.530985 0.160 Uiso 0.17 1 calc R U P E -1
H85C H 0.471726 0.124455 0.506432 0.160 Uiso 0.17 1 calc R U P E -1


_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 H30A 2.61(3) . ?
Ca1 H36 2.530(19) . ?
Ca1 N1 2.3509(12) . ?
Ca1 N2 2.3304(12) . ?
Ca1 C30 2.5435(18) . ?
Ca1 C31 2.5400(15) . ?
Ca2 H30B 2.63(3) . ?
Ca2 H30C 2.70(3) . ?
Ca2 H32 2.616(18) . ?
Ca2 N3 2.3419(13) . ?
Ca2 N4 2.3296(13) . ?
Ca2 C30 2.5031(17) . ?
Ca2 C31 2.5324(15) . ?
N1 C3 1.3218(19) . ?
N1 C18 1.4340(18) . ?
N2 C1 1.331(2) . ?
N2 C6 1.4367(19) . ?
N3 C45 1.322(2) . ?
N3 C50 1.4333(19) . ?
N4 C47 1.327(2) . ?
N4 C62 1.432(2) . ?
C1 C2 1.407(2) . ?
C1 C4 1.518(2) . ?
C2 H2 0.954(19) . ?
C2 C3 1.410(2) . ?
C3 C5 1.512(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.407(2) . ?
C6 C11 1.412(2) . ?
C7 C8 1.399(2) . ?
C7 C12 1.519(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.398(2) . ?
C11 C15 1.524(2) . ?
C12 H12 1.0000 . ?
C12 C13 1.530(3) . ?
C12 C14 1.535(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.523(3) . ?
C15 C17 1.532(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.410(2) . ?
C18 C23 1.406(2) . ?
C19 C20 1.394(2) . ?
C19 C24 1.516(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(2) . ?
C23 C27 1.523(2) . ?
C24 H24 1.0000 . ?
C24 C25 1.507(3) . ?
C24 C26 1.514(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.536(3) . ?
C27 C29 1.528(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.979(5) . ?
C30 H30B 0.979(5) . ?
C30 H30C 0.980(5) . ?
C31 C32 1.406(2) . ?
C31 C36 1.413(2) . ?
C32 H32 1.013(18) . ?
C32 C33 1.398(2) . ?
C33 C34 1.390(2) . ?
C33 C37 1.539(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.397(2) . ?
C35 C36 1.393(2) . ?
C35 C41 1.532(2) . ?
C36 H36 1.006(19) . ?
C37 C38 1.534(3) . ?
C37 C39 1.537(3) . ?
C37 C40 1.534(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.540(4) . ?
C41 C43 1.531(4) . ?
C41 C44 1.535(4) . ?
C41 C42A 1.538(4) . ?
C41 C43A 1.533(4) . ?
C41 C44A 1.533(4) . ?
C45 C46 1.413(2) . ?
C45 C48 1.518(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.402(2) . ?
C47 C49 1.521(2) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.409(2) . ?
C50 C55 1.415(2) . ?
C51 C52 1.396(2) . ?
C51 C56 1.519(2) . ?
C52 H52 0.9500 . ?
C52 C53 1.378(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.383(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.390(2) . ?
C55 C59 1.516(3) . ?
C56 H56 1.0000 . ?
C56 C57 1.532(3) . ?
C56 C58 1.537(2) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59 1.0000 . ?
C59 C60 1.531(3) . ?
C59 C61 1.528(3) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.406(2) . ?
C62 C67 1.410(2) . ?
C63 C64 1.396(2) . ?
C63 C68 1.519(2) . ?
C64 H64 0.9500 . ?
C64 C65 1.385(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.372(3) . ?
C66 H66 0.9500 . ?
C66 C67 1.389(3) . ?
C67 C71 1.521(3) . ?
C68 H68 1.0000 . ?
C68 C69 1.523(2) . ?
C68 C70 1.534(2) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71 1.0000 . ?
C71 C72 1.522(3) . ?
C71 C73 1.516(4) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C75 H75 0.9500 . ?
C75 C76 1.374(4) . ?
C75 C77 1.389(4) 3_566 ?
C75 C74 1.421(5) . ?
C76 H76 0.9500 . ?
C76 C77 1.370(4) . ?
C77 H77 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74C 0.9800 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C79A C80A 1.3900 . ?
C79A C84A 1.3900 . ?
C79A C85A 1.525(13) . ?
C80A H80A 0.9500 . ?
C80A C81A 1.3900 . ?
C81A H81A 0.9500 . ?
C81A C82A 1.3900 . ?
C82A H82A 0.9500 . ?
C82A C83A 1.3900 . ?
C83A H83A 0.9500 . ?
C83A C84A 1.3900 . ?
C84A H84A 0.9500 . ?
C85A H85D 0.9800 . ?
C85A H85E 0.9800 . ?
C85A H85F 0.9800 . ?
C79 C80 1.3900 . ?
C79 C84 1.3900 . ?
C79 C85 1.530(13) . ?
C80 H80 0.9500 . ?
C80 C81 1.3900 . ?
C81 H81 0.9500 . ?
C81 C82 1.3900 . ?
C82 H82 0.9500 . ?
C82 C83 1.3900 . ?
C83 H83 0.9500 . ?
C83 C84 1.3900 . ?
C84 H84 0.9500 . ?
C85 H85B 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85C 0.9800 . ?

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
H30A Ca1 H36 142.7(7) . . ?
N1 Ca1 H30A 122.8(3) . . ?
N1 Ca1 H36 90.4(4) . . ?
N1 Ca1 C30 141.69(6) . . ?
N1 Ca1 C31 113.61(5) . . ?
N2 Ca1 H30A 87.0(5) . . ?
N2 Ca1 H36 81.7(4) . . ?
N2 Ca1 N1 80.66(4) . . ?
N2 Ca1 C30 100.58(5) . . ?
N2 Ca1 C31 127.30(5) . . ?
C30 Ca1 H30A 21.8(2) . . ?
C30 Ca1 H36 127.9(4) . . ?
C31 Ca1 H30A 118.0(2) . . ?
C31 Ca1 H36 49.6(4) . . ?
C31 Ca1 C30 96.18(5) . . ?
H30B Ca2 H30C 31.8(7) . . ?
H30B Ca2 H32 131.8(9) . . ?
H30C Ca2 H32 151.2(6) . . ?
N3 Ca2 H30B 124.3(7) . . ?
N3 Ca2 H30C 109.8(3) . . ?
N3 Ca2 H32 98.0(4) . . ?
N3 Ca2 C30 130.48(5) . . ?
N3 Ca2 C31 118.81(5) . . ?
N4 Ca2 H30B 79.7(3) . . ?
N4 Ca2 H30C 105.4(7) . . ?
N4 Ca2 H32 85.5(4) . . ?
N4 Ca2 N3 81.77(4) . . ?
N4 Ca2 C30 101.36(6) . . ?
N4 Ca2 C31 129.24(5) . . ?
C30 Ca2 H30B 21.8(3) . . ?
C30 Ca2 H30C 21.3(3) . . ?
C30 Ca2 H32 131.5(4) . . ?
C30 Ca2 C31 97.40(5) . . ?
C31 Ca2 H30B 113.5(6) . . ?
C31 Ca2 H30C 108.8(6) . . ?
C31 Ca2 H32 48.2(4) . . ?
C3 N1 Ca1 127.03(10) . . ?
C3 N1 C18 119.58(12) . . ?
C18 N1 Ca1 113.34(9) . . ?
C1 N2 Ca1 125.73(10) . . ?
C1 N2 C6 118.49(12) . . ?
C6 N2 Ca1 115.21(9) . . ?
C45 N3 Ca2 124.51(10) . . ?
C45 N3 C50 120.55(13) . . ?
C50 N3 Ca2 114.85(9) . . ?
C47 N4 Ca2 123.69(11) . . ?
C47 N4 C62 119.83(13) . . ?
C62 N4 Ca2 116.05(9) . . ?
N2 C1 C2 124.18(13) . . ?
N2 C1 C4 120.26(14) . . ?
C2 C1 C4 115.49(14) . . ?
C1 C2 H2 113.7(11) . . ?
C1 C2 C3 130.42(14) . . ?
C3 C2 H2 115.0(11) . . ?
N1 C3 C2 124.24(14) . . ?
N1 C3 C5 120.69(14) . . ?
C2 C3 C5 115.03(14) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N2 121.13(14) . . ?
C7 C6 C11 120.50(14) . . ?
C11 C6 N2 118.12(14) . . ?
C6 C7 C12 121.19(14) . . ?
C8 C7 C6 118.86(16) . . ?
C8 C7 C12 119.83(15) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.83(16) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.15(16) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.21(17) . . ?
C11 C10 H10 119.4 . . ?
C6 C11 C15 120.55(14) . . ?
C10 C11 C6 118.36(15) . . ?
C10 C11 C15 121.07(15) . . ?
C7 C12 H12 107.8 . . ?
C7 C12 C13 113.44(15) . . ?
C7 C12 C14 109.00(16) . . ?
C13 C12 H12 107.8 . . ?
C13 C12 C14 110.74(18) . . ?
C14 C12 H12 107.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 106.7 . . ?
C11 C15 C17 112.39(14) . . ?
C16 C15 C11 113.75(15) . . ?
C16 C15 H15 106.7 . . ?
C16 C15 C17 110.17(15) . . ?
C17 C15 H15 106.7 . . ?
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 . . ?
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 . . ?
C19 C18 N1 118.29(13) . . ?
C23 C18 N1 121.75(13) . . ?
C23 C18 C19 119.80(13) . . ?
C18 C19 C24 120.74(14) . . ?
C20 C19 C18 119.12(15) . . ?
C20 C19 C24 120.13(15) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.33(16) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.21(15) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.54(15) . . ?
C23 C22 H22 119.2 . . ?
C18 C23 C27 122.44(13) . . ?
C22 C23 C18 118.94(14) . . ?
C22 C23 C27 118.61(14) . . ?
C19 C24 H24 107.2 . . ?
C25 C24 C19 111.23(18) . . ?
C25 C24 H24 107.2 . . ?
C25 C24 C26 111.9(3) . . ?
C26 C24 C19 111.80(19) . . ?
C26 C24 H24 107.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 108.3 . . ?
C23 C27 C28 111.98(15) . . ?
C23 C27 C29 110.47(14) . . ?
C28 C27 H27 108.3 . . ?
C29 C27 H27 108.3 . . ?
C29 C27 C28 109.50(15) . . ?
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 . . ?
Ca1 C30 H30A 82.9(18) . . ?
Ca1 C30 H30B 136(2) . . ?
Ca1 C30 H30C 126(2) . . ?
H30A C30 H30B 101(3) . . ?
H30A C30 H30C 100(2) . . ?
Ca2 C30 Ca1 83.44(5) . . ?
Ca2 C30 H30A 165.8(18) . . ?
Ca2 C30 H30B 86(2) . . ?
Ca2 C30 H30C 91(2) . . ?
H30B C30 H30C 97(3) . . ?
Ca2 C31 Ca1 82.93(5) . . ?
C32 C31 Ca1 150.50(11) . . ?
C32 C31 Ca2 89.73(10) . . ?
C32 C31 C36 113.88(14) . . ?
C36 C31 Ca1 86.55(9) . . ?
C36 C31 Ca2 145.84(11) . . ?
C31 C32 H32 120.0(10) . . ?
C33 C32 H32 115.4(10) . . ?
C33 C32 C31 124.54(15) . . ?
C32 C33 C37 120.12(15) . . ?
C34 C33 C32 117.55(14) . . ?
C34 C33 C37 122.31(15) . . ?
C33 C34 H34 119.0 . . ?
C33 C34 C35 122.03(15) . . ?
C35 C34 H34 119.0 . . ?
C34 C35 C41 121.41(15) . . ?
C36 C35 C34 117.33(15) . . ?
C36 C35 C41 121.20(14) . . ?
C31 C36 H36 122.3(11) . . ?
C35 C36 H36 113.1(11) . . ?
C35 C36 C31 124.67(14) . . ?
C38 C37 C33 112.23(16) . . ?
C38 C37 C39 108.15(16) . . ?
C38 C37 C40 108.35(16) . . ?
C39 C37 C33 109.62(14) . . ?
C40 C37 C33 108.68(14) . . ?
C40 C37 C39 109.79(17) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C35 C41 C42 107.6(4) . . ?
C35 C41 C44 111.9(6) . . ?
C35 C41 C42A 106.4(4) . . ?
C35 C41 C43A 109.2(5) . . ?
C35 C41 C44A 112.6(6) . . ?
C43 C41 C35 114.5(6) . . ?
C43 C41 C42 111.3(5) . . ?
C43 C41 C44 105.2(7) . . ?
C44 C41 C42 106.1(6) . . ?
C43A C41 C42A 108.8(5) . . ?
C44A C41 C42A 111.4(6) . . ?
C44A C41 C43A 108.3(7) . . ?
N3 C45 C46 124.49(14) . . ?
N3 C45 C48 121.06(14) . . ?
C46 C45 C48 114.43(14) . . ?
C45 C46 H46 114.4 . . ?
C47 C46 C45 131.26(15) . . ?
C47 C46 H46 114.4 . . ?
N4 C47 C46 124.66(14) . . ?
N4 C47 C49 119.96(15) . . ?
C46 C47 C49 115.37(14) . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 N3 122.14(14) . . ?
C51 C50 C55 120.15(14) . . ?
C55 C50 N3 117.52(15) . . ?
C50 C51 C56 122.56(14) . . ?
C52 C51 C50 118.46(15) . . ?
C52 C51 C56 118.98(16) . . ?
C51 C52 H52 119.2 . . ?
C53 C52 C51 121.63(18) . . ?
C53 C52 H52 119.2 . . ?
C52 C53 H53 120.2 . . ?
C52 C53 C54 119.64(16) . . ?
C54 C53 H53 120.2 . . ?
C53 C54 H54 119.4 . . ?
C53 C54 C55 121.22(17) . . ?
C55 C54 H54 119.4 . . ?
C50 C55 C59 120.46(14) . . ?
C54 C55 C50 118.87(17) . . ?
C54 C55 C59 120.62(16) . . ?
C51 C56 H56 108.1 . . ?
C51 C56 C57 110.82(14) . . ?
C51 C56 C58 111.71(14) . . ?
C57 C56 H56 108.1 . . ?
C57 C56 C58 109.81(15) . . ?
C58 C56 H56 108.1 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C59 H59 107.1 . . ?
C55 C59 C60 113.60(16) . . ?
C55 C59 C61 110.49(17) . . ?
C60 C59 H59 107.1 . . ?
C61 C59 H59 107.1 . . ?
C61 C59 C60 111.0(2) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 N4 120.46(15) . . ?
C63 C62 C67 120.12(15) . . ?
C67 C62 N4 119.19(14) . . ?
C62 C63 C68 121.91(15) . . ?
C64 C63 C62 118.86(17) . . ?
C64 C63 C68 119.23(15) . . ?
C63 C64 H64 119.6 . . ?
C65 C64 C63 120.87(18) . . ?
C65 C64 H64 119.6 . . ?
C64 C65 H65 120.1 . . ?
C66 C65 C64 119.86(18) . . ?
C66 C65 H65 120.1 . . ?
C65 C66 H66 119.3 . . ?
C65 C66 C67 121.47(19) . . ?
C67 C66 H66 119.3 . . ?
C62 C67 C71 121.06(17) . . ?
C66 C67 C62 118.83(17) . . ?
C66 C67 C71 120.11(18) . . ?
C63 C68 H68 107.5 . . ?
C63 C68 C69 111.68(15) . . ?
C63 C68 C70 112.03(15) . . ?
C69 C68 H68 107.5 . . ?
C69 C68 C70 110.40(15) . . ?
C70 C68 H68 107.5 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C67 C71 H71 107.3 . . ?
C67 C71 C72 112.9(2) . . ?
C72 C71 H71 107.3 . . ?
C73 C71 C67 111.1(2) . . ?
C73 C71 H71 107.3 . . ?
C73 C71 C72 110.52(19) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C76 C75 H75 120.3 . . ?
C76 C75 C77 119.4(3) . 3_566 ?
C76 C75 C74 119.5(3) . . ?
C77 C75 H75 120.3 3_566 . ?
C77 C75 C74 121.0(3) 3_566 . ?
C75 C76 H76 119.6 . . ?
C77 C76 C75 120.9(2) . . ?
C77 C76 H76 119.6 . . ?
C75 C77 H77 120.2 3_566 . ?
C76 C77 C75 119.7(2) . 3_566 ?
C76 C77 H77 120.2 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C75 C74 H74B 109.5 . . ?
C75 C74 H74A 109.5 . . ?
C75 C74 H74C 109.5 . . ?
H74B C74 H74A 109.5 . . ?
H74B C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
C41 C42A H42D 109.5 . . ?
C41 C42A H42E 109.5 . . ?
C41 C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C41 C43A H43D 109.5 . . ?
C41 C43A H43E 109.5 . . ?
C41 C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C41 C44A H44D 109.5 . . ?
C41 C44A H44E 109.5 . . ?
C41 C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C80A C79A C84A 120.0 . . ?
C80A C79A C85A 120.1(2) . . ?
C84A C79A C85A 119.7(2) . . ?
C79A C80A H80A 120.0 . . ?
C79A C80A C81A 120.0 . . ?
C81A C80A H80A 120.0 . . ?
C80A C81A H81A 120.0 . . ?
C80A C81A C82A 120.0 . . ?
C82A C81A H81A 120.0 . . ?
C81A C82A H82A 120.0 . . ?
C83A C82A C81A 120.0 . . ?
C83A C82A H82A 120.0 . . ?
C82A C83A H83A 120.0 . . ?
C82A C83A C84A 120.0 . . ?
C84A C83A H83A 120.0 . . ?
C79A C84A H84A 120.0 . . ?
C83A C84A C79A 120.0 . . ?
C83A C84A H84A 120.0 . . ?
C79A C85A H85D 109.5 . . ?
C79A C85A H85E 109.5 . . ?
C79A C85A H85F 109.5 . . ?
H85D C85A H85E 109.5 . . ?
H85D C85A H85F 109.5 . . ?
H85E C85A H85F 109.5 . . ?
C80 C79 C84 120.0 . . ?
C80 C79 C85 119.5(3) . . ?
C84 C79 C85 119.4(3) . . ?
C79 C80 H80 120.0 . . ?
C81 C80 C79 120.0 . . ?
C81 C80 H80 120.0 . . ?
C80 C81 H81 120.0 . . ?
C80 C81 C82 120.0 . . ?
C82 C81 H81 120.0 . . ?
C81 C82 H82 120.0 . . ?
C83 C82 C81 120.0 . . ?
C83 C82 H82 120.0 . . ?
C82 C83 H83 120.0 . . ?
C82 C83 C84 120.0 . . ?
C84 C83 H83 120.0 . . ?
C79 C84 H84 120.0 . . ?
C83 C84 C79 120.0 . . ?
C83 C84 H84 120.0 . . ?
C79 C85 H85B 109.5 . . ?
C79 C85 H85A 109.5 . . ?
C79 C85 H85C 109.5 . . ?
H85B C85 H85A 109.5 . . ?
H85B C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?

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
Ca1 N1 C3 C2 -1.2(2) . . . . ?
Ca1 N1 C3 C5 -178.48(12) . . . . ?
Ca1 N1 C18 C19 73.92(14) . . . . ?
Ca1 N1 C18 C23 -101.47(14) . . . . ?
Ca1 N2 C1 C2 21.9(2) . . . . ?
Ca1 N2 C1 C4 -161.42(12) . . . . ?
Ca1 N2 C6 C7 86.65(15) . . . . ?
Ca1 N2 C6 C11 -87.74(14) . . . . ?
Ca1 C31 C32 C33 130.1(2) . . . . ?
Ca1 C31 C36 C35 -158.26(15) . . . . ?
Ca2 N3 C45 C46 -11.1(2) . . . . ?
Ca2 N3 C45 C48 170.42(13) . . . . ?
Ca2 N3 C50 C51 -97.93(14) . . . . ?
Ca2 N3 C50 C55 77.02(15) . . . . ?
Ca2 N4 C47 C46 20.2(2) . . . . ?
Ca2 N4 C47 C49 -160.76(14) . . . . ?
Ca2 N4 C62 C63 78.04(16) . . . . ?
Ca2 N4 C62 C67 -96.47(15) . . . . ?
Ca2 C31 C32 C33 -154.92(14) . . . . ?
Ca2 C31 C36 C35 129.71(18) . . . . ?
N1 C18 C19 C20 -176.80(14) . . . . ?
N1 C18 C19 C24 4.4(2) . . . . ?
N1 C18 C23 C22 177.95(13) . . . . ?
N1 C18 C23 C27 -1.1(2) . . . . ?
N2 C1 C2 C3 7.9(3) . . . . ?
N2 C6 C7 C8 -177.44(14) . . . . ?
N2 C6 C7 C12 -1.4(2) . . . . ?
N2 C6 C11 C10 176.85(13) . . . . ?
N2 C6 C11 C15 -1.5(2) . . . . ?
N3 C45 C46 C47 -15.4(3) . . . . ?
N3 C50 C51 C52 176.50(14) . . . . ?
N3 C50 C51 C56 -2.6(2) . . . . ?
N3 C50 C55 C54 -176.85(15) . . . . ?
N3 C50 C55 C59 5.5(2) . . . . ?
N4 C62 C63 C64 -174.54(15) . . . . ?
N4 C62 C63 C68 4.4(2) . . . . ?
N4 C62 C67 C66 175.17(16) . . . . ?
N4 C62 C67 C71 -5.3(2) . . . . ?
C1 N2 C6 C7 -85.25(18) . . . . ?
C1 N2 C6 C11 100.37(17) . . . . ?
C1 C2 C3 N1 -19.3(3) . . . . ?
C1 C2 C3 C5 158.06(18) . . . . ?
C3 N1 C18 C19 -103.80(17) . . . . ?
C3 N1 C18 C23 80.81(18) . . . . ?
C4 C1 C2 C3 -169.01(17) . . . . ?
C6 N2 C1 C2 -167.19(15) . . . . ?
C6 N2 C1 C4 9.5(2) . . . . ?
C6 C7 C8 C9 1.4(2) . . . . ?
C6 C7 C12 C13 132.10(19) . . . . ?
C6 C7 C12 C14 -104.01(18) . . . . ?
C6 C11 C15 C16 156.03(16) . . . . ?
C6 C11 C15 C17 -77.90(18) . . . . ?
C7 C6 C11 C10 2.4(2) . . . . ?
C7 C6 C11 C15 -175.89(14) . . . . ?
C7 C8 C9 C10 1.1(3) . . . . ?
C8 C7 C12 C13 -51.9(2) . . . . ?
C8 C7 C12 C14 71.95(19) . . . . ?
C8 C9 C10 C11 -1.9(3) . . . . ?
C9 C10 C11 C6 0.1(2) . . . . ?
C9 C10 C11 C15 178.44(15) . . . . ?
C10 C11 C15 C16 -22.2(2) . . . . ?
C10 C11 C15 C17 103.83(18) . . . . ?
C11 C6 C7 C8 -3.2(2) . . . . ?
C11 C6 C7 C12 172.81(14) . . . . ?
C12 C7 C8 C9 -174.65(16) . . . . ?
C18 N1 C3 C2 176.17(14) . . . . ?
C18 N1 C3 C5 -1.1(2) . . . . ?
C18 C19 C20 C21 -0.9(2) . . . . ?
C18 C19 C24 C25 109.4(3) . . . . ?
C18 C19 C24 C26 -124.7(2) . . . . ?
C18 C23 C27 C28 -122.25(17) . . . . ?
C18 C23 C27 C29 115.41(16) . . . . ?
C19 C18 C23 C22 2.6(2) . . . . ?
C19 C18 C23 C27 -176.43(14) . . . . ?
C19 C20 C21 C22 1.8(3) . . . . ?
C20 C19 C24 C25 -69.4(3) . . . . ?
C20 C19 C24 C26 56.5(3) . . . . ?
C20 C21 C22 C23 -0.4(2) . . . . ?
C21 C22 C23 C18 -1.8(2) . . . . ?
C21 C22 C23 C27 177.30(14) . . . . ?
C22 C23 C27 C28 58.7(2) . . . . ?
C22 C23 C27 C29 -63.65(18) . . . . ?
C23 C18 C19 C20 -1.3(2) . . . . ?
C23 C18 C19 C24 179.92(15) . . . . ?
C24 C19 C20 C21 177.86(16) . . . . ?
C31 C32 C33 C34 0.9(2) . . . . ?
C31 C32 C33 C37 -177.45(14) . . . . ?
C32 C31 C36 C35 -0.3(2) . . . . ?
C32 C33 C34 C35 -0.8(2) . . . . ?
C32 C33 C37 C38 -178.36(16) . . . . ?
C32 C33 C37 C39 -58.2(2) . . . . ?
C32 C33 C37 C40 61.8(2) . . . . ?
C33 C34 C35 C36 0.1(2) . . . . ?
C33 C34 C35 C41 177.31(15) . . . . ?
C34 C33 C37 C38 3.4(2) . . . . ?
C34 C33 C37 C39 123.56(18) . . . . ?
C34 C33 C37 C40 -116.44(19) . . . . ?
C34 C35 C36 C31 0.4(2) . . . . ?
C34 C35 C41 C42 -104.1(4) . . . . ?
C34 C35 C41 C43 20.2(5) . . . . ?
C34 C35 C41 C44 139.7(4) . . . . ?
C34 C35 C41 C42A -76.6(4) . . . . ?
C34 C35 C41 C43A 40.8(5) . . . . ?
C34 C35 C41 C44A 161.1(5) . . . . ?
C36 C31 C32 C33 -0.4(2) . . . . ?
C36 C35 C41 C42 72.9(4) . . . . ?
C36 C35 C41 C43 -162.7(4) . . . . ?
C36 C35 C41 C44 -43.2(5) . . . . ?
C36 C35 C41 C42A 100.5(4) . . . . ?
C36 C35 C41 C43A -142.2(5) . . . . ?
C36 C35 C41 C44A -21.8(5) . . . . ?
C37 C33 C34 C35 177.56(15) . . . . ?
C41 C35 C36 C31 -176.75(15) . . . . ?
C45 N3 C50 C51 78.6(2) . . . . ?
C45 N3 C50 C55 -106.44(18) . . . . ?
C45 C46 C47 N4 10.1(3) . . . . ?
C45 C46 C47 C49 -169.0(2) . . . . ?
C47 N4 C62 C63 -94.67(19) . . . . ?
C47 N4 C62 C67 90.83(19) . . . . ?
C48 C45 C46 C47 163.2(2) . . . . ?
C50 N3 C45 C46 172.74(16) . . . . ?
C50 N3 C45 C48 -5.8(2) . . . . ?
C50 C51 C52 C53 -0.3(3) . . . . ?
C50 C51 C56 C57 111.12(17) . . . . ?
C50 C51 C56 C58 -126.08(17) . . . . ?
C50 C55 C59 C60 -151.13(19) . . . . ?
C50 C55 C59 C61 83.4(2) . . . . ?
C51 C50 C55 C54 -1.8(2) . . . . ?
C51 C50 C55 C59 -179.41(15) . . . . ?
C51 C52 C53 C54 -0.9(3) . . . . ?
C52 C51 C56 C57 -67.92(19) . . . . ?
C52 C51 C56 C58 54.9(2) . . . . ?
C52 C53 C54 C55 0.8(3) . . . . ?
C53 C54 C55 C50 0.6(3) . . . . ?
C53 C54 C55 C59 178.18(17) . . . . ?
C54 C55 C59 C60 31.3(3) . . . . ?
C54 C55 C59 C61 -94.2(2) . . . . ?
C55 C50 C51 C52 1.7(2) . . . . ?
C55 C50 C51 C56 -177.38(15) . . . . ?
C56 C51 C52 C53 178.75(16) . . . . ?
C62 N4 C47 C46 -167.71(17) . . . . ?
C62 N4 C47 C49 11.4(2) . . . . ?
C62 C63 C64 C65 -0.3(3) . . . . ?
C62 C63 C68 C69 -117.26(17) . . . . ?
C62 C63 C68 C70 118.31(17) . . . . ?
C62 C67 C71 C72 134.2(2) . . . . ?
C62 C67 C71 C73 -100.9(2) . . . . ?
C63 C62 C67 C66 0.6(3) . . . . ?
C63 C62 C67 C71 -179.83(17) . . . . ?
C63 C64 C65 C66 0.0(3) . . . . ?
C64 C63 C68 C69 61.7(2) . . . . ?
C64 C63 C68 C70 -62.8(2) . . . . ?
C64 C65 C66 C67 0.5(3) . . . . ?
C65 C66 C67 C62 -0.9(3) . . . . ?
C65 C66 C67 C71 179.6(2) . . . . ?
C66 C67 C71 C72 -46.2(3) . . . . ?
C66 C67 C71 C73 78.6(3) . . . . ?
C67 C62 C63 C64 -0.1(2) . . . . ?
C67 C62 C63 C68 178.85(15) . . . . ?
C68 C63 C64 C65 -179.24(18) . . . . ?
C75 C76 C77 C75 0.4(4) . . . 3_566 ?
C77 C75 C76 C77 -0.4(4) 3_566 . . . ?
C74 C75 C76 C77 177.3(3) . . . . ?
C79A C80A C81A C82A 0.0 . . . . ?
C80A C79A C84A C83A 0.0 . . . . ?
C80A C81A C82A C83A 0.0 . . . . ?
C81A C82A C83A C84A 0.0 . . . . ?
C82A C83A C84A C79A 0.0 . . . . ?
C84A C79A C80A C81A 0.0 . . . . ?
C85A C79A C80A C81A 175.8(11) . . . . ?
C85A C79A C84A C83A -175.8(11) . . . . ?
C79 C80 C81 C82 0.0 . . . . ?
C80 C79 C84 C83 0.0 . . . . ?
C80 C81 C82 C83 0.0 . . . . ?
C81 C82 C83 C84 0.0 . . . . ?
C82 C83 C84 C79 0.0 . . . . ?
C84 C79 C80 C81 0.0 . . . . ?
C85 C79 C80 C81 167.9(18) . . . . ?
C85 C79 C84 C83 -167.9(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_y24msh02
_database_code_depnum_ccdc_archive 'CCDC 2430072'
loop_
_audit_author_name
_audit_author_address
'Kyle Pearce'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2025-03-10 deposited with the CCDC.	2025-05-07 downloaded from the CCDC.
;
_audit_creation_date             2024-08-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H112 Ca2 N4 Zn2, 2(C7 H8)'
_chemical_formula_sum            'C84 H128 Ca2 N4 Zn2'
_chemical_formula_weight         1404.80
_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'
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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.3098(3)
_cell_length_b                   12.3970(2)
_cell_length_c                   14.7801(4)
_cell_angle_alpha                79.833(2)
_cell_angle_beta                 83.380(2)
_cell_angle_gamma                79.400(2)
_cell_volume                     1997.58(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9280
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      79.5790
_cell_measurement_theta_min      3.0470
_shelx_estimated_absorpt_T_max   0.899
_shelx_estimated_absorpt_T_min   0.581
_exptl_absorpt_coefficient_mu    2.178
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.131a (Rigaku Oxford Diffraction, 2024)
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    1.168
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.052
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23719
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         81.107
_diffrn_reflns_theta_min         3.049
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7205
_reflns_number_total             8418
_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 1.171.43.131a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.131a 64-bit (release 19-07-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.131a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.00058(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         8418
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0405
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0553P)²+0.8063P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1118
_refine_special_details          
;
The asymmetric unit equates to half of a dimer molecule and one 
molecule of toluene. The dimer is generated as a result of 
crystallographic inversion symmetry. H1 was located and 
refined freely and although all other hydrogens atoms were 
included at calculated positions, the Uiso values for 
those that interact with Ca1 were refined without restraints.
;
_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. Restrained distances
 C42-C37 \\sim C42-C41
 with sigma of 0.004
3. Uiso/Uaniso restraints and constraints
C36 \\sim C41 \\sim C40 \\sim C39 \\sim C38 \\sim C37 \\sim C42: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.01 within 2A
4.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27), C30(H30), C33(H33)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C41(H41),
 C40(H40), C39(H39), C38(H38), C37(H37)
4.c Fitted hexagon refined as free rotating group:
 C36(C41,C40,C39,C38,C37)
4.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C42(H42C,H42B,H42A)
;
_atom_sites_solution_hydrogens   mixed
_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
Zn1 Zn 1.06831(2) 0.55046(2) 0.54230(2) 0.03213(9) Uani 1 1 d . . . . .
H1 H 0.933(2) 0.579(2) 0.4903(18) 0.049(7) Uiso 1 1 d . . . . .
Ca1 Ca 0.80598(3) 0.54910(3) 0.62796(2) 0.02742(10) Uani 1 1 d . . . . .
N1 N 0.67853(14) 0.52115(13) 0.76540(11) 0.0280(3) Uani 1 1 d . . . . .
N2 N 0.66783(14) 0.71404(12) 0.60380(11) 0.0277(3) Uani 1 1 d . . . . .
C1 C 0.56036(17) 0.56151(16) 0.76921(13) 0.0308(4) Uani 1 1 d . . . . .
C2 C 0.50405(17) 0.64740(17) 0.70515(14) 0.0334(4) Uani 1 1 d . . . . .
H2 H 0.418719 0.653788 0.708367 0.040 Uiso 1 1 calc R U . . .
C3 C 0.55265(17) 0.72595(15) 0.63669(14) 0.0300(4) Uani 1 1 d . . . . .
C4 C 0.4755(2) 0.5172(2) 0.84897(16) 0.0445(5) Uani 1 1 d . . . . .
H4A H 0.452492 0.449120 0.836416 0.067 Uiso 1 1 calc R U . . .
H4B H 0.402941 0.573131 0.855796 0.067 Uiso 1 1 calc R U . . .
H4C H 0.516278 0.500705 0.906026 0.067 Uiso 1 1 calc R U . . .
C5 C 0.46284(18) 0.82923(17) 0.60508(16) 0.0384(4) Uani 1 1 d . . . . .
H5A H 0.505854 0.884778 0.566182 0.058 Uiso 1 1 calc R U . . .
H5B H 0.420690 0.859912 0.659029 0.058 Uiso 1 1 calc R U . . .
H5C H 0.404045 0.809612 0.569642 0.058 Uiso 1 1 calc R U . . .
C6 C 0.72666(17) 0.45817(16) 0.84880(13) 0.0297(4) Uani 1 1 d . . . . .
C7 C 0.73941(18) 0.34163(16) 0.86784(13) 0.0322(4) Uani 1 1 d . . . . .
C8 C 0.7923(2) 0.28568(17) 0.94793(15) 0.0382(4) Uani 1 1 d . . . . .
H8 H 0.800540 0.206988 0.961573 0.046 Uiso 1 1 calc R U . . .
C9 C 0.8327(2) 0.34245(19) 1.00764(15) 0.0425(5) Uani 1 1 d . . . . .
H9 H 0.868569 0.303125 1.061590 0.051 Uiso 1 1 calc R U . . .
C10 C 0.8204(2) 0.45728(19) 0.98794(15) 0.0407(5) Uani 1 1 d . . . . .
H10 H 0.848565 0.496339 1.028677 0.049 Uiso 1 1 calc R U . . .
C11 C 0.76750(18) 0.51637(17) 0.90959(13) 0.0333(4) Uani 1 1 d . . . . .
C12 C 0.6965(2) 0.27218(17) 0.80685(14) 0.0368(4) Uani 1 1 d . . . . .
H12 H 0.662116 0.323334 0.752518 0.044 Uiso 1 1 calc R U . . .
C13 C 0.8007(2) 0.18869(18) 0.77139(17) 0.0472(5) Uani 1 1 d . . . . .
H13A H 0.866465 0.227681 0.741830 0.071 Uiso 1 1 calc R U . . .
H13B H 0.772533 0.151913 0.726428 0.071 Uiso 1 1 calc R U . . .
H13C H 0.829947 0.132943 0.823180 0.071 Uiso 1 1 calc R U . . .
C14 C 0.5974(3) 0.2097(2) 0.85886(18) 0.0521(6) Uani 1 1 d . . . . .
H14A H 0.628929 0.160333 0.913252 0.078 Uiso 1 1 calc R U . . .
H14B H 0.571641 0.165590 0.818170 0.078 Uiso 1 1 calc R U . . .
H14C H 0.528244 0.263326 0.878348 0.078 Uiso 1 1 calc R U . . .
C15 C 0.7522(2) 0.64276(17) 0.89385(15) 0.0368(4) Uani 1 1 d . . . . .
H15 H 0.727484 0.670628 0.829950 0.044 Uiso 1 1 calc R U . . .
C16 C 0.8699(2) 0.6830(2) 0.90122(18) 0.0468(5) Uani 1 1 d . . . . .
H16A H 0.896683 0.655855 0.963156 0.070 Uiso 1 1 calc R U . . .
H16B H 0.856817 0.764419 0.889927 0.070 Uiso 1 1 calc R U . . .
H16C H 0.931889 0.654471 0.855295 0.070 Uiso 1 1 calc R U . . .
C17 C 0.6526(2) 0.6914(2) 0.96126(18) 0.0509(6) Uani 1 1 d . . . . .
H17A H 0.577384 0.665734 0.955218 0.076 Uiso 1 1 calc R U . . .
H17B H 0.640708 0.772702 0.947413 0.076 Uiso 1 1 calc R U . . .
H17C H 0.675863 0.666858 1.024444 0.076 Uiso 1 1 calc R U . . .
C18 C 0.71145(17) 0.80047(15) 0.53730(14) 0.0307(4) Uani 1 1 d . . . . .
C19 C 0.68466(17) 0.81802(16) 0.44490(15) 0.0342(4) Uani 1 1 d . . . . .
C20 C 0.7387(2) 0.89664(18) 0.38156(16) 0.0424(5) Uani 1 1 d . . . . .
H20 H 0.722648 0.908156 0.318570 0.051 Uiso 1 1 calc R U . . .
C21 C 0.8146(2) 0.95759(19) 0.40906(18) 0.0478(6) Uani 1 1 d . . . . .
H21 H 0.850104 1.010814 0.365250 0.057 Uiso 1 1 calc R U . . .
C22 C 0.8390(2) 0.94119(18) 0.50014(18) 0.0446(5) Uani 1 1 d . . . . .
H22 H 0.890618 0.984251 0.518532 0.053 Uiso 1 1 calc R U . . .
C23 C 0.78941(17) 0.86263(15) 0.56606(15) 0.0342(4) Uani 1 1 d . . . . .
C24 C 0.59846(18) 0.75688(16) 0.41047(14) 0.0346(4) Uani 1 1 d . . . . .
H24 H 0.561833 0.710289 0.464921 0.042 Uiso 1 1 calc R U . . .
C25 C 0.4961(2) 0.83875(19) 0.36380(16) 0.0424(5) Uani 1 1 d . . . . .
H25A H 0.456139 0.889582 0.406062 0.064 Uiso 1 1 calc R U . . .
H25B H 0.437294 0.797515 0.348029 0.064 Uiso 1 1 calc R U . . .
H25C H 0.529345 0.881482 0.307491 0.064 Uiso 1 1 calc R U . . .
C26 C 0.6634(2) 0.6800(2) 0.34355(17) 0.0467(5) Uani 1 1 d . . . . .
H26A H 0.696620 0.724361 0.288145 0.070 Uiso 1 1 calc R U . . .
H26B H 0.606146 0.638238 0.326272 0.070 Uiso 1 1 calc R U . . .
H26C H 0.729143 0.627984 0.373300 0.070 Uiso 1 1 calc R U . . .
C27 C 0.81414(18) 0.84761(16) 0.66672(15) 0.0356(4) Uani 1 1 d . . . . .
H27 H 0.820359 0.766562 0.691747 0.043 Uiso 1 1 calc R U . . .
C28 C 0.7087(2) 0.90921(19) 0.72272(18) 0.0450(5) Uani 1 1 d . . . . .
H28A H 0.696782 0.988661 0.697501 0.067 Uiso 1 1 calc R U . . .
H28B H 0.726785 0.898711 0.787264 0.067 Uiso 1 1 calc R U . . .
H28C H 0.635000 0.879624 0.719192 0.067 Uiso 1 1 calc R U . . .
C29 C 0.9327(2) 0.8825(2) 0.68109(18) 0.0460(5) Uani 1 1 d . . . . .
H29A H 0.999024 0.844625 0.643398 0.069 Uiso 1 1 calc R U . . .
H29B H 0.948184 0.862210 0.746310 0.069 Uiso 1 1 calc R U . . .
H29C H 0.926781 0.963141 0.662762 0.069 Uiso 1 1 calc R U . . .
C30 C 0.79868(18) 0.37553(16) 0.53964(14) 0.0336(4) Uani 1 1 d . . . . .
H30 H 0.812801 0.371999 0.605735 0.041(6) Uiso 1 1 calc R . . . .
C31 C 0.8203(2) 0.25658(18) 0.51794(17) 0.0439(5) Uani 1 1 d . . . . .
H31A H 0.811074 0.258775 0.452487 0.066 Uiso 1 1 calc R U . . .
H31B H 0.761451 0.214929 0.555734 0.066 Uiso 1 1 calc R U . . .
H31C H 0.902147 0.220059 0.531735 0.066 Uiso 1 1 calc R U . . .
C32 C 0.66638(19) 0.42881(18) 0.52619(16) 0.0406(5) Uani 1 1 d . . . . .
H32A H 0.651366 0.503885 0.542103 0.041(6) Uiso 1 1 calc R . . . .
H32B H 0.612580 0.383573 0.566249 0.051(7) Uiso 1 1 calc R . . . .
H32C H 0.651019 0.432849 0.461661 0.053(8) Uiso 1 1 calc R . . . .
C33 C 1.03139(19) 0.54508(18) 0.68428(14) 0.0364(4) Uani 1 1 d . . . . .
H33 H 0.956123 0.599027 0.696122 0.035(6) Uiso 1 1 calc R . . . .
C34 C 1.1370(2) 0.5810(2) 0.72222(17) 0.0458(5) Uani 1 1 d . . . . .
H34A H 1.141391 0.658649 0.696189 0.069 Uiso 1 1 calc R U . . .
H34B H 1.212735 0.533686 0.705004 0.069 Uiso 1 1 calc R U . . .
H34C H 1.123873 0.573393 0.789594 0.069 Uiso 1 1 calc R U . . .
C35 C 1.0146(2) 0.42925(19) 0.73673(16) 0.0437(5) Uani 1 1 d . . . . .
H35A H 0.944193 0.407342 0.716470 0.052(7) Uiso 1 1 calc R . . . .
H35B H 1.002070 0.431607 0.803125 0.057(8) Uiso 1 1 calc R . . . .
H35C H 1.086781 0.375113 0.723969 0.057(8) Uiso 1 1 calc R . . . .
C36 C 0.19617(15) 1.04736(15) 0.88958(15) 0.0720(8) Uani 1 1 d G U . . .
C41 C 0.16892(15) 0.96091(17) 0.85162(14) 0.0662(8) Uani 1 1 d DG U . . .
H41 H 0.087977 0.960237 0.840580 0.079 Uiso 1 1 calc R U . . .
C40 C 0.2601(2) 0.87543(14) 0.82982(13) 0.0698(8) Uani 1 1 d G U . . .
H40 H 0.241483 0.816346 0.803877 0.084 Uiso 1 1 calc R U . . .
C39 C 0.37854(17) 0.87641(14) 0.84598(14) 0.0659(8) Uani 1 1 d G U . . .
H39 H 0.440861 0.817995 0.831077 0.079 Uiso 1 1 calc R U . . .
C38 C 0.40579(14) 0.96287(17) 0.88394(15) 0.0687(8) Uani 1 1 d G U . . .
H38 H 0.486733 0.963536 0.894979 0.082 Uiso 1 1 calc R U . . .
C37 C 0.31460(17) 1.04834(15) 0.90574(15) 0.0681(8) Uani 1 1 d DG U . . .
H37 H 0.333227 1.107429 0.931682 0.082 Uiso 1 1 calc R U . . .
C42 C 0.0982(4) 1.1394(4) 0.9120(4) 0.1172(16) Uani 1 1 d D U . . .
H42C H 0.052116 1.114501 0.969801 0.176 Uiso 1 1 calc R U . . .
H42B H 0.044298 1.160540 0.862090 0.176 Uiso 1 1 calc R U . . .
H42A H 0.133730 1.203584 0.918761 0.176 Uiso 1 1 calc R U . . .


_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
Zn1 H1 1.74(3) . ?
Zn1 Ca1 3.0828(4) 2_766 ?
Zn1 C30 2.0656(19) 2_766 ?
Zn1 C33 2.084(2) . ?
Ca1 H1 2.37(3) . ?
Ca1 N1 2.3632(15) . ?
Ca1 N2 2.3335(15) . ?
N1 C1 1.336(2) . ?
N1 C6 1.444(2) . ?
N2 C3 1.328(2) . ?
N2 C18 1.438(2) . ?
C1 C2 1.403(3) . ?
C1 C4 1.523(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.412(3) . ?
C3 C5 1.520(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.406(3) . ?
C6 C11 1.410(3) . ?
C7 C8 1.400(3) . ?
C7 C12 1.522(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(3) . ?
C11 C15 1.523(3) . ?
C12 H12 1.0000 . ?
C12 C13 1.528(3) . ?
C12 C14 1.536(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.526(3) . ?
C15 C17 1.526(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.404(3) . ?
C18 C23 1.416(3) . ?
C19 C20 1.402(3) . ?
C19 C24 1.519(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.379(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.397(3) . ?
C23 C27 1.518(3) . ?
C24 H24 1.0000 . ?
C24 C25 1.533(3) . ?
C24 C26 1.528(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.534(3) . ?
C27 C29 1.530(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.534(3) . ?
C30 C32 1.541(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.541(3) . ?
C33 C35 1.540(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C41 1.3900 . ?
C36 C37 1.3900 . ?
C36 C42 1.491(4) . ?
C41 H41 0.9500 . ?
C41 C40 1.3900 . ?
C40 H40 0.9500 . ?
C40 C39 1.3900 . ?
C39 H39 0.9500 . ?
C39 C38 1.3900 . ?
C38 H38 0.9500 . ?
C38 C37 1.3900 . ?
C37 H37 0.9500 . ?
C42 H42C 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42A 0.9800 . ?

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
Ca1 Zn1 H1 89.1(9) 2_766 . ?
C30 Zn1 H1 111.6(9) 2_766 . ?
C30 Zn1 Ca1 60.10(6) 2_766 2_766 ?
C30 Zn1 C33 126.23(8) 2_766 . ?
C33 Zn1 H1 109.3(9) . . ?
C33 Zn1 Ca1 152.11(6) . 2_766 ?
N1 Ca1 H1 179.4(6) . . ?
N2 Ca1 H1 98.1(6) . . ?
N2 Ca1 N1 81.41(5) . . ?
C1 N1 Ca1 121.99(12) . . ?
C1 N1 C6 117.54(15) . . ?
C6 N1 Ca1 120.46(11) . . ?
C3 N2 Ca1 124.68(12) . . ?
C3 N2 C18 120.32(15) . . ?
C18 N2 Ca1 114.34(11) . . ?
N1 C1 C2 125.12(17) . . ?
N1 C1 C4 120.48(17) . . ?
C2 C1 C4 114.37(17) . . ?
C1 C2 H2 114.5 . . ?
C1 C2 C3 130.97(18) . . ?
C3 C2 H2 114.5 . . ?
N2 C3 C2 123.77(17) . . ?
N2 C3 C5 121.74(17) . . ?
C2 C3 C5 114.46(17) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 121.92(17) . . ?
C7 C6 C11 119.96(18) . . ?
C11 C6 N1 118.03(17) . . ?
C6 C7 C12 123.55(17) . . ?
C8 C7 C6 118.75(19) . . ?
C8 C7 C12 117.69(18) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.47(19) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.3(2) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.2(2) . . ?
C11 C10 H10 119.4 . . ?
C6 C11 C15 122.08(18) . . ?
C10 C11 C6 119.32(19) . . ?
C10 C11 C15 118.57(18) . . ?
C7 C12 H12 108.3 . . ?
C7 C12 C13 111.40(18) . . ?
C7 C12 C14 111.18(17) . . ?
C13 C12 H12 108.3 . . ?
C13 C12 C14 109.25(19) . . ?
C14 C12 H12 108.3 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 107.9 . . ?
C11 C15 C16 111.87(18) . . ?
C11 C15 C17 110.77(18) . . ?
C16 C15 H15 107.9 . . ?
C17 C15 H15 107.9 . . ?
C17 C15 C16 110.32(19) . . ?
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 . . ?
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 . . ?
C19 C18 N2 121.22(17) . . ?
C19 C18 C23 120.57(17) . . ?
C23 C18 N2 118.06(18) . . ?
C18 C19 C24 123.07(17) . . ?
C20 C19 C18 118.58(19) . . ?
C20 C19 C24 118.35(19) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.2(2) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 119.9(2) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.5(2) . . ?
C23 C22 H22 119.3 . . ?
C18 C23 C27 120.72(17) . . ?
C22 C23 C18 118.3(2) . . ?
C22 C23 C27 120.95(19) . . ?
C19 C24 H24 108.1 . . ?
C19 C24 C25 111.05(17) . . ?
C19 C24 C26 111.87(18) . . ?
C25 C24 H24 108.1 . . ?
C26 C24 H24 108.1 . . ?
C26 C24 C25 109.54(18) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 107.3 . . ?
C23 C27 C28 110.92(17) . . ?
C23 C27 C29 113.60(18) . . ?
C28 C27 H27 107.3 . . ?
C29 C27 H27 107.3 . . ?
C29 C27 C28 110.16(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 . . ?
Zn1 C30 H30 108.4 2_766 . ?
C31 C30 Zn1 104.44(13) . 2_766 ?
C31 C30 H30 108.4 . . ?
C31 C30 C32 109.17(17) . . ?
C32 C30 Zn1 117.57(14) . 2_766 ?
C32 C30 H30 108.4 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Zn1 C33 H33 108.7 . . ?
C34 C33 Zn1 108.51(14) . . ?
C34 C33 H33 108.7 . . ?
C35 C33 Zn1 113.70(15) . . ?
C35 C33 H33 108.7 . . ?
C35 C33 C34 108.39(18) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C41 C36 C37 120.0 . . ?
C41 C36 C42 119.76(14) . . ?
C37 C36 C42 120.23(14) . . ?
C36 C41 H41 120.0 . . ?
C36 C41 C40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C38 H38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38 120.0 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0 . . ?
C36 C42 H42C 109.5 . . ?
C36 C42 H42B 109.5 . . ?
C36 C42 H42A 109.5 . . ?
H42C C42 H42B 109.5 . . ?
H42C C42 H42A 109.5 . . ?
H42B C42 H42A 109.5 . . ?

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
Ca1 N1 C1 C2 -18.7(3) . . . . ?
Ca1 N1 C1 C4 163.32(15) . . . . ?
Ca1 N1 C6 C7 -85.27(19) . . . . ?
Ca1 N1 C6 C11 91.30(18) . . . . ?
Ca1 N2 C3 C2 12.9(3) . . . . ?
Ca1 N2 C3 C5 -169.34(14) . . . . ?
Ca1 N2 C18 C19 96.33(18) . . . . ?
Ca1 N2 C18 C23 -79.32(18) . . . . ?
N1 C1 C2 C3 -15.1(4) . . . . ?
N1 C6 C7 C8 176.90(17) . . . . ?
N1 C6 C7 C12 -4.3(3) . . . . ?
N1 C6 C11 C10 -176.50(18) . . . . ?
N1 C6 C11 C15 5.4(3) . . . . ?
N2 C18 C19 C20 -174.26(18) . . . . ?
N2 C18 C19 C24 6.6(3) . . . . ?
N2 C18 C23 C22 175.46(18) . . . . ?
N2 C18 C23 C27 -7.1(3) . . . . ?
C1 N1 C6 C7 94.2(2) . . . . ?
C1 N1 C6 C11 -89.2(2) . . . . ?
C1 C2 C3 N2 18.9(3) . . . . ?
C1 C2 C3 C5 -159.0(2) . . . . ?
C3 N2 C18 C19 -74.8(2) . . . . ?
C3 N2 C18 C23 109.6(2) . . . . ?
C4 C1 C2 C3 162.9(2) . . . . ?
C6 N1 C1 C2 161.82(19) . . . . ?
C6 N1 C1 C4 -16.2(3) . . . . ?
C6 C7 C8 C9 -0.6(3) . . . . ?
C6 C7 C12 C13 120.9(2) . . . . ?
C6 C7 C12 C14 -117.0(2) . . . . ?
C6 C11 C15 C16 -130.6(2) . . . . ?
C6 C11 C15 C17 105.8(2) . . . . ?
C7 C6 C11 C10 0.1(3) . . . . ?
C7 C6 C11 C15 -178.00(18) . . . . ?
C7 C8 C9 C10 0.2(4) . . . . ?
C8 C7 C12 C13 -60.3(2) . . . . ?
C8 C7 C12 C14 61.8(3) . . . . ?
C8 C9 C10 C11 0.4(4) . . . . ?
C9 C10 C11 C6 -0.5(3) . . . . ?
C9 C10 C11 C15 177.7(2) . . . . ?
C10 C11 C15 C16 51.2(3) . . . . ?
C10 C11 C15 C17 -72.3(3) . . . . ?
C11 C6 C7 C8 0.4(3) . . . . ?
C11 C6 C7 C12 179.18(18) . . . . ?
C12 C7 C8 C9 -179.4(2) . . . . ?
C18 N2 C3 C2 -176.96(19) . . . . ?
C18 N2 C3 C5 0.8(3) . . . . ?
C18 C19 C20 C21 -1.3(3) . . . . ?
C18 C19 C24 C25 123.3(2) . . . . ?
C18 C19 C24 C26 -114.0(2) . . . . ?
C18 C23 C27 C28 -78.2(2) . . . . ?
C18 C23 C27 C29 157.10(18) . . . . ?
C19 C18 C23 C22 -0.2(3) . . . . ?
C19 C18 C23 C27 177.22(18) . . . . ?
C19 C20 C21 C22 0.3(4) . . . . ?
C20 C19 C24 C25 -55.9(3) . . . . ?
C20 C19 C24 C26 66.9(2) . . . . ?
C20 C21 C22 C23 0.8(4) . . . . ?
C21 C22 C23 C18 -0.8(3) . . . . ?
C21 C22 C23 C27 -178.3(2) . . . . ?
C22 C23 C27 C28 99.2(2) . . . . ?
C22 C23 C27 C29 -25.5(3) . . . . ?
C23 C18 C19 C20 1.3(3) . . . . ?
C23 C18 C19 C24 -177.85(18) . . . . ?
C24 C19 C20 C21 177.8(2) . . . . ?
C36 C41 C40 C39 0.0 . . . . ?
C41 C36 C37 C38 0.0 . . . . ?
C41 C40 C39 C38 0.0 . . . . ?
C40 C39 C38 C37 0.0 . . . . ?
C39 C38 C37 C36 0.0 . . . . ?
C37 C36 C41 C40 0.0 . . . . ?
C42 C36 C41 C40 179.4(3) . . . . ?
C42 C36 C37 C38 -179.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
