# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_e24msh05
_database_code_depnum_ccdc_archive 'CCDC 2360310'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2024-06-03 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;
_audit_creation_date             2024-02-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C62 H96 Ca2 N4 Zn2), 2(C6 H6)'
_chemical_formula_sum            'C136 H204 Ca4 N8 Zn4'
_chemical_formula_weight         2372.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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                   15.2503(6)
_cell_length_b                   16.0371(6)
_cell_length_c                   16.0776(6)
_cell_angle_alpha                69.051(4)
_cell_angle_beta                 69.699(4)
_cell_angle_gamma                71.172(4)
_cell_volume                     3354.3(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    11438
_cell_measurement_temperature    149.9(7)
_cell_measurement_theta_max      29.9470
_cell_measurement_theta_min      3.2110
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.908
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88317
_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    1.175
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.538
_exptl_crystal_size_mid          0.388
_exptl_crystal_size_min          0.226
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32763
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.205
_diffrn_reflns_theta_min         2.941
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.9(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0734
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13243
_reflns_number_total             17073
_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         0.747
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         17073
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.027
_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)+(0.0657P)²+0.8019P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1289
_refine_special_details          
;
The asymmetric unit contains two independent dimer halves and one 
molecule of benzene. Hydrogen atoms in the methyl groups containing 
C30, C31, C61 and C62 were located, and each refined at a distance 
of 0.98 Å from the relevant parent atom. Additionally, the hydrides 
(H1 and H2) were located and refined without restraints.
This was the second attempt at collecting data for this sample which 
is important because the first attempt was abandoned due to some 
goniometer-head issues that affected sample centering. Refinement of 
the model against the initial data set afforded very unsatisfactory 
Uiso values for the aforementioned methyl hydrogen atoms as well as 
the hydrides, casting aspersions on their credibilities. Large 
residual electron-density maxima proximate to both zinc centres 
could be equally well interpreted as either some metal disorder 
or data artifacts due to the deficiencies of the experiment itself.
The refinement presented here resolves all of these issues with 
the model, as presented, accounting for 95:05 disorder of both 
Zn1 and Zn2. The data quality actually permitted anisotropic 
refinement of the minor zinc portions without the inclusion of 
any restraints. Unsurprisingly, however, it was not feasible to 
locate a corresponding 5%, minor component, of the hydrides or 
the methyl groups based on C31 and C62. A This begs the question 
as to why the zinc disorder was manifested at all. 
Scrutiny of the gross structure revealed a void (96 Å3) that 
is centred at an average of the C16, C17, C59 and C60 positions 
and which is approximately co-planar with the included benzene 
moiety. However, the electron density calculation for this void 
suggests that there is in the region of 4 additional electrons 
present in the asymmetric unit. In fact, there is the ghost of 
a benzene molecule in this location, which could, with some 
restraints be modelled as 5% of an additional solvent molecule. 
While this modelling was not pursued, it would account for the 
zinc disorder observed and the concomitant effect that this would 
have, in terms of disorder, for C31 and C62.
;
_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
 C31-H31B = C31-H31A = C31-H31C = C30-H30C = C30-H30B = C30-H30A = C61-H61C =
 C61-H61B = C61-H61A = C62-H62A = C62-H62C = C62-H62B
 0.98 with sigma of 0.005
 Zn2-Ca2 \\sim Zn2A-Ca2 \\sim Zn1A-Ca1 \\sim Zn1-Ca1
 with sigma of 0.005
3. Others
 Fixed Sof: Zn1(0.95) Zn1A(0.05) Zn2(0.95) Zn2A(0.05)
4.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27), C43(H43), C46(H46), C55(H55), C58(H58)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C33(H33),
 C39(H39), C40(H40), C41(H41), C51(H51), C52(H52), C53(H53), C63(H63), C64(H64),
  C65(H65), C66(H66), C67(H67), C68(H68)
4.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), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C59(H59A,H59B,
 H59C), C60(H60A,H60B,H60C)
;
_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 0.54926(3) 0.32118(3) 0.58929(3) 0.01892(10) Uani 1 1 d D . . . .
H30B H 0.7083(17) 0.3318(16) 0.4800(13) 0.046(8) Uiso 1 1 d D . . . .
H30C H 0.6507(19) 0.3262(16) 0.418(2) 0.056(9) Uiso 1 1 d D . . . .
H31B H 0.624(2) 0.6532(18) 0.4027(19) 0.068(10) Uiso 1 1 d D . . . .
H31C H 0.619(2) 0.640(2) 0.3066(11) 0.065(10) Uiso 1 1 d D . . . .
N1 N 0.64854(11) 0.24207(11) 0.68784(11) 0.0169(3) Uani 1 1 d . . . . .
N2 N 0.53957(11) 0.17572(11) 0.60017(11) 0.0161(3) Uani 1 1 d . . . . .
C1 C 0.71086(13) 0.16698(13) 0.66974(13) 0.0159(4) Uani 1 1 d . . . . .
C2 C 0.70164(13) 0.11599(14) 0.61843(14) 0.0179(4) Uani 1 1 d . . . . .
H3 H 0.759931 0.076551 0.595500 0.022 Uiso 1 1 calc R U . . .
C3 C 0.62152(13) 0.11291(13) 0.59496(13) 0.0163(4) Uani 1 1 d . . . . .
C4 C 0.79947(14) 0.12767(15) 0.70623(15) 0.0222(4) Uani 1 1 d . . . . .
H4A H 0.842424 0.170188 0.676254 0.033 Uiso 1 1 calc R U . . .
H4B H 0.832862 0.068606 0.692916 0.033 Uiso 1 1 calc R U . . .
H4C H 0.780350 0.118848 0.773069 0.033 Uiso 1 1 calc R U . . .
C5 C 0.63347(15) 0.02984(14) 0.56461(15) 0.0230(4) Uani 1 1 d . . . . .
H5A H 0.583352 -0.003210 0.605439 0.035 Uiso 1 1 calc R U . . .
H5B H 0.696702 -0.010698 0.567684 0.035 Uiso 1 1 calc R U . . .
H5C H 0.628086 0.049645 0.501079 0.035 Uiso 1 1 calc R U . . .
C6 C 0.65979(13) 0.27871(13) 0.75227(14) 0.0172(4) Uani 1 1 d . . . . .
C7 C 0.60315(14) 0.25716(14) 0.84427(14) 0.0196(4) Uani 1 1 d . . . . .
C8 C 0.61418(15) 0.29183(16) 0.90727(15) 0.0257(5) Uani 1 1 d . . . . .
H8 H 0.578232 0.275881 0.969868 0.031 Uiso 1 1 calc R U . . .
C9 C 0.67616(15) 0.34885(17) 0.88084(16) 0.0290(5) Uani 1 1 d . . . . .
H9 H 0.682546 0.371820 0.924820 0.035 Uiso 1 1 calc R U . . .
C10 C 0.72865(15) 0.37211(16) 0.79003(16) 0.0262(5) Uani 1 1 d . . . . .
H10 H 0.769634 0.412872 0.771612 0.031 Uiso 1 1 calc R U . . .
C11 C 0.72286(14) 0.33701(14) 0.72458(14) 0.0203(4) Uani 1 1 d . . . . .
C12 C 0.53303(15) 0.19624(16) 0.87453(15) 0.0254(5) Uani 1 1 d . . . . .
H12 H 0.509978 0.206527 0.819751 0.030 Uiso 1 1 calc R U . . .
C13 C 0.5801(2) 0.09652(19) 0.9026(2) 0.0519(8) Uani 1 1 d . . . . .
H13A H 0.633228 0.080724 0.850954 0.078 Uiso 1 1 calc R U . . .
H13B H 0.533038 0.059731 0.919523 0.078 Uiso 1 1 calc R U . . .
H13C H 0.604878 0.083862 0.955584 0.078 Uiso 1 1 calc R U . . .
C14 C 0.44379(18) 0.2202(2) 0.9517(2) 0.0456(7) Uani 1 1 d . . . . .
H14A H 0.462755 0.205405 1.008582 0.068 Uiso 1 1 calc R U . . .
H14B H 0.397466 0.184606 0.962331 0.068 Uiso 1 1 calc R U . . .
H14C H 0.414337 0.285774 0.933320 0.068 Uiso 1 1 calc R U . . .
C15 C 0.78461(15) 0.36419(16) 0.62653(15) 0.0264(5) Uani 1 1 d . . . . .
H15 H 0.779427 0.326579 0.591187 0.032 Uiso 1 1 calc R U . . .
C16 C 0.74799(19) 0.46565(18) 0.57958(18) 0.0393(6) Uani 1 1 d . . . . .
H16A H 0.679615 0.477260 0.583916 0.059 Uiso 1 1 calc R U . . .
H16B H 0.783995 0.480475 0.514508 0.059 Uiso 1 1 calc R U . . .
H16C H 0.756985 0.503977 0.610356 0.059 Uiso 1 1 calc R U . . .
C17 C 0.89078(16) 0.3465(2) 0.62276(19) 0.0388(6) Uani 1 1 d . . . . .
H17A H 0.898089 0.386334 0.652962 0.058 Uiso 1 1 calc R U . . .
H17B H 0.928634 0.359783 0.558238 0.058 Uiso 1 1 calc R U . . .
H17C H 0.913444 0.282257 0.654659 0.058 Uiso 1 1 calc R U . . .
C18 C 0.45793(13) 0.15805(13) 0.58923(14) 0.0174(4) Uani 1 1 d . . . . .
C19 C 0.44369(14) 0.17953(14) 0.50141(14) 0.0198(4) Uani 1 1 d . . . . .
C20 C 0.35958(15) 0.16836(16) 0.49504(16) 0.0258(5) Uani 1 1 d . . . . .
H20 H 0.349205 0.183194 0.435955 0.031 Uiso 1 1 calc R U . . .
C21 C 0.29133(15) 0.13630(17) 0.57257(17) 0.0305(5) Uani 1 1 d . . . . .
H21 H 0.234175 0.129554 0.566917 0.037 Uiso 1 1 calc R U . . .
C22 C 0.30612(15) 0.11389(17) 0.65888(17) 0.0296(5) Uani 1 1 d . . . . .
H22 H 0.259304 0.090488 0.712118 0.036 Uiso 1 1 calc R U . . .
C23 C 0.38859(15) 0.12500(15) 0.66932(15) 0.0237(4) Uani 1 1 d . . . . .
C24 C 0.51559(15) 0.21783(15) 0.41307(14) 0.0230(4) Uani 1 1 d . . . . .
H24 H 0.576010 0.209848 0.429277 0.028 Uiso 1 1 calc R U . . .
C25 C 0.54078(18) 0.16685(19) 0.33994(17) 0.0344(6) Uani 1 1 d . . . . .
H25A H 0.561724 0.100882 0.367146 0.052 Uiso 1 1 calc R U . . .
H25B H 0.592590 0.188713 0.287713 0.052 Uiso 1 1 calc R U . . .
H25C H 0.484045 0.178485 0.318420 0.052 Uiso 1 1 calc R U . . .
C26 C 0.47797(18) 0.32002(17) 0.37363(17) 0.0337(5) Uani 1 1 d . . . . .
H26A H 0.418738 0.329769 0.356883 0.051 Uiso 1 1 calc R U . . .
H26B H 0.526232 0.344106 0.318637 0.051 Uiso 1 1 calc R U . . .
H26C H 0.464728 0.351948 0.419998 0.051 Uiso 1 1 calc R U . . .
C27 C 0.40268(17) 0.09948(19) 0.76470(16) 0.0342(6) Uani 1 1 d . . . . .
H27 H 0.453672 0.128830 0.759808 0.041 Uiso 1 1 calc R U . . .
C28 C 0.4374(2) -0.0042(2) 0.8009(2) 0.0536(8) Uani 1 1 d . . . . .
H28A H 0.388553 -0.034794 0.806589 0.080 Uiso 1 1 calc R U . . .
H28B H 0.448589 -0.018756 0.861550 0.080 Uiso 1 1 calc R U . . .
H28C H 0.497340 -0.025608 0.757884 0.080 Uiso 1 1 calc R U . . .
C29 C 0.3120(2) 0.1339(2) 0.8338(2) 0.0577(9) Uani 1 1 d . . . . .
H29A H 0.289014 0.200131 0.809519 0.087 Uiso 1 1 calc R U . . .
H29B H 0.326484 0.121290 0.892487 0.087 Uiso 1 1 calc R U . . .
H29C H 0.262270 0.102513 0.843601 0.087 Uiso 1 1 calc R U . . .
C30 C 0.67437(16) 0.36804(15) 0.43229(16) 0.0247(4) Uani 1 1 d D . . . .
H30A H 0.7192(18) 0.387(2) 0.3723(11) 0.062(10) Uiso 1 1 d D . . . .
C31 C 0.63698(18) 0.61131(18) 0.3654(2) 0.0345(6) Uani 1 1 d D . . . .
H31A H 0.7076(4) 0.5908(19) 0.3475(19) 0.052(9) Uiso 1 1 d D . . . .
H1 H 0.5334(17) 0.4801(18) 0.5603(18) 0.041(7) Uiso 1 1 d . . . A 1
Zn1 Zn 0.58885(2) 0.49386(2) 0.43991(2) 0.02280(8) Uani 0.95 1 d D . P B 1
Zn1A Zn 0.5643(5) 0.4815(4) 0.4186(4) 0.0320(14) Uani 0.05 1 d D . P B 2
Ca2 Ca 0.95235(3) 0.67889(3) -0.09399(3) 0.01842(10) Uani 1 1 d D . . . .
H61B H 0.8405(17) 0.6920(9) 0.0609(18) 0.035(7) Uiso 1 1 d D . . . .
H61C H 0.7892(15) 0.6567(17) 0.0207(14) 0.041(8) Uiso 1 1 d D . . . .
H62A H 0.9203(19) 0.3776(12) 0.224(2) 0.057(9) Uiso 1 1 d D . . . .
N3 N 0.85437(11) 0.76502(11) -0.19284(11) 0.0153(3) Uani 1 1 d . . . . .
N4 N 0.96616(11) 0.82127(11) -0.09930(12) 0.0173(3) Uani 1 1 d . . . . .
C32 C 0.79233(13) 0.83772(13) -0.16980(13) 0.0164(4) Uani 1 1 d . . . . .
C33 C 0.80330(13) 0.88494(14) -0.11588(14) 0.0182(4) Uani 1 1 d . . . . .
H33 H 0.745645 0.923647 -0.090729 0.022 Uiso 1 1 calc R U . . .
C34 C 0.88469(13) 0.88473(13) -0.09285(13) 0.0168(4) Uani 1 1 d . . . . .
C35 C 0.70174(14) 0.87954(15) -0.20375(15) 0.0226(4) Uani 1 1 d . . . . .
H35A H 0.656251 0.839701 -0.170243 0.034 Uiso 1 1 calc R U . . .
H35B H 0.718257 0.885726 -0.269942 0.034 Uiso 1 1 calc R U . . .
H35C H 0.672424 0.940114 -0.192920 0.034 Uiso 1 1 calc R U . . .
C36 C 0.87410(15) 0.96636(14) -0.06047(16) 0.0240(4) Uani 1 1 d . . . . .
H36A H 0.924651 0.999100 -0.100645 0.036 Uiso 1 1 calc R U . . .
H36B H 0.879698 0.944966 0.003102 0.036 Uiso 1 1 calc R U . . .
H36C H 0.811128 1.007715 -0.062949 0.036 Uiso 1 1 calc R U . . .
C37 C 0.84205(13) 0.73216(13) -0.25932(13) 0.0160(4) Uani 1 1 d . . . . .
C38 C 0.90066(13) 0.75336(14) -0.35054(14) 0.0191(4) Uani 1 1 d . . . . .
C39 C 0.88994(15) 0.72127(16) -0.41559(15) 0.0252(5) Uani 1 1 d . . . . .
H39 H 0.927436 0.736948 -0.477613 0.030 Uiso 1 1 calc R U . . .
C40 C 0.82560(16) 0.66692(17) -0.39139(16) 0.0304(5) Uani 1 1 d . . . . .
H40 H 0.819000 0.645695 -0.436542 0.036 Uiso 1 1 calc R U . . .
C41 C 0.77111(15) 0.64378(16) -0.30129(16) 0.0269(5) Uani 1 1 d . . . . .
H41 H 0.728197 0.605296 -0.284749 0.032 Uiso 1 1 calc R U . . .
C42 C 0.77770(14) 0.67573(14) -0.23390(14) 0.0196(4) Uani 1 1 d . . . . .
C43 C 0.97359(14) 0.81088(15) -0.37728(15) 0.0226(4) Uani 1 1 d . . . . .
H43 H 0.997799 0.796123 -0.322099 0.027 Uiso 1 1 calc R U . . .
C44 C 0.92655(18) 0.91261(16) -0.40040(18) 0.0352(6) Uani 1 1 d . . . . .
H44A H 0.875080 0.926273 -0.346842 0.053 Uiso 1 1 calc R U . . .
H44B H 0.899665 0.929049 -0.452862 0.053 Uiso 1 1 calc R U . . .
H44C H 0.974581 0.948107 -0.416387 0.053 Uiso 1 1 calc R U . . .
C45 C 1.06038(17) 0.7887(2) -0.45597(19) 0.0396(6) Uani 1 1 d . . . . .
H45A H 1.040086 0.807574 -0.512801 0.059 Uiso 1 1 calc R U . . .
H45B H 1.088265 0.722612 -0.440514 0.059 Uiso 1 1 calc R U . . .
H45C H 1.108456 0.821744 -0.465058 0.059 Uiso 1 1 calc R U . . .
C46 C 0.71869(14) 0.64571(15) -0.13505(15) 0.0226(4) Uani 1 1 d . . . . .
H46 H 0.720790 0.685564 -0.100403 0.027 Uiso 1 1 calc R U . . .
C47 C 0.76362(18) 0.54702(17) -0.09002(17) 0.0336(5) Uani 1 1 d . . . . .
H47A H 0.831274 0.541558 -0.095962 0.050 Uiso 1 1 calc R U . . .
H47B H 0.759021 0.506162 -0.120614 0.050 Uiso 1 1 calc R U . . .
H47C H 0.729467 0.529895 -0.024528 0.050 Uiso 1 1 calc R U . . .
C48 C 0.61368(16) 0.6556(2) -0.12839(18) 0.0383(6) Uani 1 1 d . . . . .
H48A H 0.609633 0.615121 -0.159739 0.057 Uiso 1 1 calc R U . . .
H48B H 0.585934 0.719273 -0.157809 0.057 Uiso 1 1 calc R U . . .
H48C H 0.578065 0.638708 -0.063336 0.057 Uiso 1 1 calc R U . . .
C49 C 1.04814(13) 0.83869(13) -0.08852(14) 0.0182(4) Uani 1 1 d . . . . .
C50 C 1.11436(15) 0.87723(15) -0.16818(15) 0.0229(4) Uani 1 1 d . . . . .
C51 C 1.19534(15) 0.89181(16) -0.15799(16) 0.0273(5) Uani 1 1 d . . . . .
H51 H 1.239972 0.918910 -0.211036 0.033 Uiso 1 1 calc R U . . .
C52 C 1.21138(15) 0.86744(16) -0.07205(17) 0.0287(5) Uani 1 1 d . . . . .
H52 H 1.267190 0.876943 -0.066444 0.034 Uiso 1 1 calc R U . . .
C53 C 1.14640(15) 0.82931(16) 0.00559(17) 0.0274(5) Uani 1 1 d . . . . .
H53 H 1.158190 0.812534 0.064366 0.033 Uiso 1 1 calc R U . . .
C54 C 1.06350(14) 0.81487(14) -0.00055(15) 0.0207(4) Uani 1 1 d . . . . .
C55 C 1.09885(16) 0.90605(17) -0.26370(16) 0.0289(5) Uani 1 1 d . . . . .
H55 H 1.045699 0.879522 -0.258921 0.035 Uiso 1 1 calc R U . . .
C56 C 1.0675(2) 1.0101(2) -0.2982(2) 0.0446(7) Uani 1 1 d . . . . .
H56A H 1.118260 1.038095 -0.303264 0.067 Uiso 1 1 calc R U . . .
H56B H 1.008532 1.032261 -0.254655 0.067 Uiso 1 1 calc R U . . .
H56C H 1.055692 1.026905 -0.358917 0.067 Uiso 1 1 calc R U . . .
C57 C 1.1875(2) 0.8697(2) -0.33315(19) 0.0544(8) Uani 1 1 d . . . . .
H57A H 1.205591 0.802696 -0.311119 0.082 Uiso 1 1 calc R U . . .
H57B H 1.240589 0.895490 -0.340071 0.082 Uiso 1 1 calc R U . . .
H57C H 1.173235 0.887520 -0.392912 0.082 Uiso 1 1 calc R U . . .
C58 C 0.99376(16) 0.77468(16) 0.08770(15) 0.0269(5) Uani 1 1 d . . . . .
H58 H 0.934853 0.777822 0.071576 0.032 Uiso 1 1 calc R U . . .
C59 C 1.0357(2) 0.67418(18) 0.13050(18) 0.0393(6) Uani 1 1 d . . . . .
H59A H 1.092147 0.669356 0.149285 0.059 Uiso 1 1 calc R U . . .
H59B H 1.054371 0.639785 0.085088 0.059 Uiso 1 1 calc R U . . .
H59C H 0.987355 0.648825 0.184605 0.059 Uiso 1 1 calc R U . . .
C60 C 0.96329(18) 0.82896(19) 0.15878(17) 0.0364(6) Uani 1 1 d . . . . .
H60A H 0.939167 0.893932 0.130094 0.055 Uiso 1 1 calc R U . . .
H60B H 1.018680 0.822091 0.180275 0.055 Uiso 1 1 calc R U . . .
H60C H 0.912581 0.805474 0.211307 0.055 Uiso 1 1 calc R U . . .
C61 C 0.82800(15) 0.63441(15) 0.06483(17) 0.0240(4) Uani 1 1 d D . . . .
H61A H 0.7821(16) 0.615(2) 0.1237(10) 0.053(9) Uiso 1 1 d D . . . .
C62 C 0.94720(18) 0.43217(18) 0.20283(17) 0.0318(5) Uani 1 1 d D . . . .
H62B H 0.909(2) 0.471(2) 0.2446(19) 0.082(12) Uiso 1 1 d D . . . .
H62C H 1.0129(9) 0.418(2) 0.209(2) 0.060(9) Uiso 1 1 d D . . . .
H2 H 0.957(2) 0.451(2) 0.009(2) 0.063(9) Uiso 1 1 d . . . C 1
Zn2 Zn 0.93301(2) 0.51772(2) 0.07707(2) 0.02181(8) Uani 0.95 1 d D . P D 1
Zn2A Zn 0.9084(5) 0.5066(3) 0.0557(4) 0.0299(14) Uani 0.05 1 d D . P D 2
C63 C 0.5792(3) 0.5142(2) 0.1733(2) 0.0677(11) Uani 1 1 d . . . . .
H63 H 0.539393 0.569020 0.187949 0.081 Uiso 1 1 calc R U . . .
C64 C 0.6652(3) 0.4770(2) 0.1953(2) 0.0641(10) Uani 1 1 d . . . . .
H64 H 0.684856 0.505915 0.225986 0.077 Uiso 1 1 calc R U . . .
C65 C 0.7235(2) 0.3981(2) 0.1735(2) 0.0569(9) Uani 1 1 d . . . . .
H65 H 0.783605 0.373017 0.188115 0.068 Uiso 1 1 calc R U . . .
C66 C 0.6939(2) 0.3552(2) 0.1299(2) 0.0477(7) Uani 1 1 d . . . . .
H66 H 0.733393 0.300431 0.114735 0.057 Uiso 1 1 calc R U . . .
C67 C 0.6068(2) 0.3931(2) 0.10905(19) 0.0454(7) Uani 1 1 d . . . . .
H67 H 0.585550 0.364003 0.079853 0.054 Uiso 1 1 calc R U . . .
C68 C 0.5510(2) 0.4716(2) 0.1298(2) 0.0538(8) Uani 1 1 d . . . . .
H68 H 0.491415 0.497527 0.114043 0.065 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
Ca1 H30B 2.47(3) . ?
Ca1 H30C 2.64(3) . ?
Ca1 N1 2.3237(17) . ?
Ca1 N2 2.3253(16) . ?
Ca1 H1 2.37(3) . ?
Ca1 Zn1 3.0188(5) 2_666 ?
Ca1 Zn1 3.0196(5) . ?
Ca1 Zn1A 3.015(4) . ?
Ca1 Zn1A 3.059(6) 2_666 ?
N1 C1 1.326(2) . ?
N1 C6 1.439(2) . ?
N2 C3 1.326(2) . ?
N2 C18 1.441(2) . ?
C1 C2 1.416(3) . ?
C1 C4 1.518(3) . ?
C2 H3 0.9500 . ?
C2 C3 1.418(3) . ?
C3 C5 1.514(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 1.412(3) . ?
C6 C11 1.408(3) . ?
C7 C8 1.394(3) . ?
C7 C12 1.519(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(3) . ?
C11 C15 1.518(3) . ?
C12 H12 1.0000 . ?
C12 C13 1.498(3) . ?
C12 C14 1.540(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 1.535(3) . ?
C15 C17 1.534(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 1.406(3) . ?
C18 C23 1.409(3) . ?
C19 C20 1.393(3) . ?
C19 C24 1.525(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.374(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.398(3) . ?
C23 C27 1.513(3) . ?
C24 H24 1.0000 . ?
C24 C25 1.539(3) . ?
C24 C26 1.523(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 1.529(4) . ?
C27 C29 1.527(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 H30B 0.978(5) . ?
C30 H30C 0.979(5) . ?
C30 H30A 0.980(5) . ?
C30 Zn1 2.038(2) . ?
C30 Zn1A 2.044(6) . ?
C31 H31B 0.984(5) . ?
C31 H31C 0.985(5) . ?
C31 H31A 0.987(5) . ?
C31 Zn1 2.047(3) . ?
C31 Zn1A 2.419(7) . ?
Zn1 H1 1.79(3) . ?
Zn1A Zn1A 2.800(13) 2_666 ?
Ca2 H61B 2.52(2) . ?
Ca2 H61C 2.58(3) . ?
Ca2 N3 2.3264(16) . ?
Ca2 N4 2.3290(16) . ?
Ca2 C62 2.681(3) 2_765 ?
Ca2 Zn2 3.0294(5) . ?
Ca2 Zn2 3.0383(5) 2_765 ?
Ca2 Zn2A 3.033(4) . ?
Ca2 Zn2A 3.043(6) 2_765 ?
N3 C32 1.321(2) . ?
N3 C37 1.436(2) . ?
N4 C34 1.327(2) . ?
N4 C49 1.443(2) . ?
C32 C33 1.416(3) . ?
C32 C35 1.523(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.412(3) . ?
C34 C36 1.518(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.413(3) . ?
C37 C42 1.407(3) . ?
C38 C39 1.394(3) . ?
C38 C43 1.523(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.385(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.381(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.397(3) . ?
C42 C46 1.519(3) . ?
C43 H43 1.0000 . ?
C43 C44 1.520(3) . ?
C43 C45 1.528(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 1.0000 . ?
C46 C47 1.524(3) . ?
C46 C48 1.527(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.408(3) . ?
C49 C54 1.410(3) . ?
C50 C51 1.400(3) . ?
C50 C55 1.517(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.381(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.379(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.398(3) . ?
C54 C58 1.517(3) . ?
C55 H55 1.0000 . ?
C55 C56 1.526(4) . ?
C55 C57 1.524(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58 1.0000 . ?
C58 C59 1.525(3) . ?
C58 C60 1.537(3) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61B 0.978(5) . ?
C61 H61C 0.978(5) . ?
C61 H61A 0.977(5) . ?
C61 Zn2 2.031(2) . ?
C61 Zn2A 2.047(6) . ?
C62 H62A 0.986(5) . ?
C62 H62B 0.987(5) . ?
C62 H62C 0.983(5) . ?
C62 Zn2 2.036(2) . ?
C62 Zn2A 2.422(7) . ?
Zn2 H2 1.67(3) . ?
Zn2 Zn2 2.7172(7) 2_765 ?
Zn2A Zn2A 2.735(12) 2_765 ?
C63 H63 0.9500 . ?
C63 C64 1.366(5) . ?
C63 C68 1.372(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.375(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.390(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.375(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.353(4) . ?
C68 H68 0.9500 . ?

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
H30B Ca1 H30C 35.9(5) . . ?
H30B Ca1 H1 82.4(9) . . ?
H30C Ca1 H1 91.5(7) . . ?
N1 Ca1 H30B 79.29(14) . . ?
N1 Ca1 H30C 109.3(6) . . ?
N1 Ca1 N2 84.23(6) . . ?
N1 Ca1 H1 108.2(6) . . ?
N1 Ca1 Zn1 134.26(4) . 2_666 ?
N1 Ca1 Zn1 120.58(4) . . ?
N1 Ca1 Zn1A 121.85(15) . 2_666 ?
N1 Ca1 Zn1A 132.29(16) . . ?
N2 Ca1 H30B 101.9(6) . . ?
N2 Ca1 H30C 85.6(3) . . ?
N2 Ca1 H1 167.5(6) . . ?
N2 Ca1 Zn1 132.84(4) . 2_666 ?
N2 Ca1 Zn1 138.02(4) . . ?
N2 Ca1 Zn1A 126.83(16) . . ?
N2 Ca1 Zn1A 144.50(15) . 2_666 ?
Zn1 Ca1 H30B 56.8(4) . . ?
Zn1 Ca1 H30B 110.2(5) 2_666 . ?
Zn1 Ca1 H30C 100.7(6) 2_666 . ?
Zn1 Ca1 H30C 55.5(5) . . ?
Zn1 Ca1 H1 36.0(6) 2_666 . ?
Zn1 Ca1 H1 36.2(6) . . ?
Zn1 Ca1 Zn1 53.590(13) 2_666 . ?
Zn1 Ca1 Zn1A 13.10(15) 2_666 2_666 ?
Zn1 Ca1 Zn1A 52.16(9) . 2_666 ?
Zn1A Ca1 H30B 61.0(3) . . ?
Zn1A Ca1 H30B 106.2(6) 2_666 . ?
Zn1A Ca1 H30C 104.9(6) 2_666 . ?
Zn1A Ca1 H30C 50.0(6) . . ?
C1 N1 Ca1 115.94(12) . . ?
C1 N1 C6 118.66(16) . . ?
C6 N1 Ca1 124.08(12) . . ?
C3 N2 Ca1 115.84(12) . . ?
C3 N2 C18 119.25(16) . . ?
C18 N2 Ca1 123.05(12) . . ?
N1 C1 C2 125.01(17) . . ?
N1 C1 C4 120.59(17) . . ?
C2 C1 C4 114.38(17) . . ?
C1 C2 H3 114.0 . . ?
C1 C2 C3 131.90(18) . . ?
C3 C2 H3 114.0 . . ?
N2 C3 C2 124.29(17) . . ?
N2 C3 C5 120.29(16) . . ?
C2 C3 C5 115.40(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 118.14(17) . . ?
C11 C6 N1 121.52(18) . . ?
C11 C6 C7 120.31(18) . . ?
C6 C7 C12 120.88(17) . . ?
C8 C7 C6 118.47(18) . . ?
C8 C7 C12 120.64(19) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.6(2) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.43(19) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.4(2) . . ?
C11 C10 H10 119.3 . . ?
C6 C11 C15 123.06(17) . . ?
C10 C11 C6 118.67(19) . . ?
C10 C11 C15 118.26(18) . . ?
C7 C12 H12 107.0 . . ?
C7 C12 C14 113.26(18) . . ?
C13 C12 C7 112.1(2) . . ?
C13 C12 H12 107.0 . . ?
C13 C12 C14 110.1(2) . . ?
C14 C12 H12 107.0 . . ?
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 108.1 . . ?
C11 C15 C16 110.42(19) . . ?
C11 C15 C17 112.29(19) . . ?
C16 C15 H15 108.1 . . ?
C17 C15 H15 108.1 . . ?
C17 C15 C16 109.6(2) . . ?
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 121.12(17) . . ?
C19 C18 C23 120.46(17) . . ?
C23 C18 N2 118.24(17) . . ?
C18 C19 C24 122.20(17) . . ?
C20 C19 C18 118.86(19) . . ?
C20 C19 C24 118.90(19) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.3(2) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.77(19) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.3(2) . . ?
C23 C22 H22 119.3 . . ?
C18 C23 C27 121.75(18) . . ?
C22 C23 C18 118.3(2) . . ?
C22 C23 C27 119.9(2) . . ?
C19 C24 H24 107.8 . . ?
C19 C24 C25 112.44(18) . . ?
C25 C24 H24 107.8 . . ?
C26 C24 C19 110.52(18) . . ?
C26 C24 H24 107.8 . . ?
C26 C24 C25 110.33(19) . . ?
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 107.8 . . ?
C23 C27 C28 111.0(2) . . ?
C23 C27 C29 112.6(2) . . ?
C28 C27 H27 107.8 . . ?
C29 C27 H27 107.8 . . ?
C29 C27 C28 109.7(2) . . ?
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 . . ?
H30B C30 H30C 108(2) . . ?
H30B C30 H30A 111(2) . . ?
H30C C30 H30A 99(2) . . ?
Zn1 C30 H30B 119.1(17) . . ?
Zn1 C30 H30C 119.1(17) . . ?
Zn1 C30 H30A 98.2(19) . . ?
Zn1A C30 H30B 135.2(17) . . ?
Zn1A C30 H30C 100.0(17) . . ?
Zn1A C30 H30A 98.0(19) . . ?
Ca1 C31 H31B 71.7(18) 2_666 . ?
Ca1 C31 H31C 74.5(18) 2_666 . ?
Ca1 C31 H31A 175.5(17) 2_666 . ?
H31B C31 H31C 115(3) . . ?
H31B C31 H31A 105(2) . . ?
H31C C31 H31A 105(2) . . ?
Zn1 C31 Ca1 79.34(8) . 2_666 ?
Zn1 C31 H31B 113.1(19) . . ?
Zn1 C31 H31C 112.5(19) . . ?
Zn1 C31 H31A 104.8(17) . . ?
Zn1A C31 H31B 123.1(19) . . ?
Zn1A C31 H31C 97.4(19) . . ?
Zn1A C31 H31A 110.0(17) . . ?
Ca1 Zn1 Ca1 126.409(13) 2_666 . ?
Ca1 Zn1 H1 51.5(8) . . ?
Ca1 Zn1 H1 86.1(8) 2_666 . ?
C30 Zn1 Ca1 58.30(7) . . ?
C30 Zn1 Ca1 165.94(7) . 2_666 ?
C30 Zn1 C31 121.38(10) . . ?
C30 Zn1 H1 104.5(8) . . ?
C31 Zn1 Ca1 162.44(8) . . ?
C31 Zn1 Ca1 58.87(7) . 2_666 ?
C31 Zn1 H1 117.4(8) . . ?
Ca1 Zn1A Ca1 125.1(2) . 2_666 ?
C30 Zn1A Ca1 58.36(11) . . ?
C30 Zn1A Ca1 159.0(4) . 2_666 ?
C30 Zn1A C31 105.6(3) . . ?
C30 Zn1A Zn1A 117.1(3) . 2_666 ?
C31 Zn1A Ca1 55.91(13) . 2_666 ?
C31 Zn1A Ca1 134.1(3) . . ?
C31 Zn1A Zn1A 97.9(4) . 2_666 ?
Zn1A Zn1A Ca1 63.34(14) 2_666 . ?
H61B Ca2 H61C 34.2(5) . . ?
N3 Ca2 H61B 102.0(6) . . ?
N3 Ca2 H61C 81.5(2) . . ?
N3 Ca2 N4 84.11(6) . . ?
N3 Ca2 C62 91.99(7) . 2_765 ?
N3 Ca2 Zn2 133.16(4) . . ?
N3 Ca2 Zn2 127.26(4) . 2_765 ?
N3 Ca2 Zn2A 121.87(16) . . ?
N3 Ca2 Zn2A 139.40(16) . 2_765 ?
N4 Ca2 H61B 80.93(15) . . ?
N4 Ca2 H61C 105.7(6) . . ?
N4 Ca2 C62 131.47(7) . 2_765 ?
N4 Ca2 Zn2 125.11(4) . . ?
N4 Ca2 Zn2 140.94(4) . 2_765 ?
N4 Ca2 Zn2A 136.13(16) . . ?
N4 Ca2 Zn2A 129.00(15) . 2_765 ?
C62 Ca2 H61B 146.3(2) 2_765 . ?
C62 Ca2 H61C 121.5(6) 2_765 . ?
C62 Ca2 Zn2 91.85(6) 2_765 . ?
C62 Ca2 Zn2 41.12(5) 2_765 2_765 ?
C62 Ca2 Zn2A 85.89(14) 2_765 . ?
C62 Ca2 Zn2A 49.57(15) 2_765 2_765 ?
Zn2 Ca2 H61B 109.5(4) 2_765 . ?
Zn2 Ca2 H61B 56.3(4) . . ?
Zn2 Ca2 H61C 102.0(6) 2_765 . ?
Zn2 Ca2 H61C 57.3(4) . . ?
Zn2 Ca2 Zn2 53.206(13) . 2_765 ?
Zn2 Ca2 Zn2A 12.91(15) 2_765 2_765 ?
Zn2 Ca2 Zn2A 51.52(9) . 2_765 ?
Zn2A Ca2 H61B 105.6(5) 2_765 . ?
Zn2A Ca2 H61B 60.6(3) . . ?
Zn2A Ca2 H61C 106.0(5) 2_765 . ?
Zn2A Ca2 H61C 52.5(5) . . ?
Zn2A Ca2 Zn2A 53.5(2) . 2_765 ?
C32 N3 Ca2 115.06(12) . . ?
C32 N3 C37 119.39(16) . . ?
C37 N3 Ca2 123.66(12) . . ?
C34 N4 Ca2 114.98(12) . . ?
C34 N4 C49 118.35(16) . . ?
C49 N4 Ca2 125.16(12) . . ?
N3 C32 C33 125.11(17) . . ?
N3 C32 C35 120.63(17) . . ?
C33 C32 C35 114.23(17) . . ?
C32 C33 H33 114.3 . . ?
C34 C33 C32 131.46(18) . . ?
C34 C33 H33 114.3 . . ?
N4 C34 C33 125.16(18) . . ?
N4 C34 C36 120.32(17) . . ?
C33 C34 C36 114.50(17) . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 N3 118.19(16) . . ?
C42 C37 N3 121.39(17) . . ?
C42 C37 C38 120.31(17) . . ?
C37 C38 C43 120.48(17) . . ?
C39 C38 C37 118.77(18) . . ?
C39 C38 C43 120.75(19) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 C38 121.2(2) . . ?
C40 C39 H39 119.4 . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.6(2) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 119.3 . . ?
C40 C41 C42 121.4(2) . . ?
C42 C41 H41 119.3 . . ?
C37 C42 C46 121.94(17) . . ?
C41 C42 C37 118.61(19) . . ?
C41 C42 C46 119.40(18) . . ?
C38 C43 H43 107.3 . . ?
C38 C43 C45 112.92(18) . . ?
C44 C43 C38 110.99(18) . . ?
C44 C43 H43 107.3 . . ?
C44 C43 C45 110.8(2) . . ?
C45 C43 H43 107.3 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 H46 108.0 . . ?
C42 C46 C47 109.61(18) . . ?
C42 C46 C48 112.65(18) . . ?
C47 C46 H46 108.0 . . ?
C47 C46 C48 110.5(2) . . ?
C48 C46 H46 108.0 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 N4 118.50(18) . . ?
C50 C49 C54 120.60(17) . . ?
C54 C49 N4 120.86(18) . . ?
C49 C50 C55 122.05(18) . . ?
C51 C50 C49 118.5(2) . . ?
C51 C50 C55 119.4(2) . . ?
C50 C51 H51 119.5 . . ?
C52 C51 C50 121.1(2) . . ?
C52 C51 H51 119.5 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.00(19) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 119.4 . . ?
C52 C53 C54 121.2(2) . . ?
C54 C53 H53 119.4 . . ?
C49 C54 C58 122.86(17) . . ?
C53 C54 C49 118.5(2) . . ?
C53 C54 C58 118.62(19) . . ?
C50 C55 H55 107.7 . . ?
C50 C55 C56 111.00(19) . . ?
C50 C55 C57 112.3(2) . . ?
C56 C55 H55 107.7 . . ?
C57 C55 H55 107.7 . . ?
C57 C55 C56 110.3(2) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 H58 107.8 . . ?
C54 C58 C59 111.3(2) . . ?
C54 C58 C60 112.19(18) . . ?
C59 C58 H58 107.8 . . ?
C59 C58 C60 109.8(2) . . ?
C60 C58 H58 107.8 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
H61B C61 H61C 100(2) . . ?
H61B C61 H61A 109(2) . . ?
H61C C61 H61A 103(2) . . ?
Zn2 C61 H61B 119.8(14) . . ?
Zn2 C61 H61C 125.3(16) . . ?
Zn2 C61 H61A 97.6(18) . . ?
Zn2A C61 H61B 136.3(14) . . ?
Zn2A C61 H61C 107.2(16) . . ?
Zn2A C61 H61A 97.3(18) . . ?
Ca2 C62 H62A 69.9(17) 2_765 . ?
Ca2 C62 H62B 178(2) 2_765 . ?
Ca2 C62 H62C 76.5(18) 2_765 . ?
H62A C62 H62B 108(2) . . ?
H62A C62 H62C 113(2) . . ?
H62B C62 H62C 104(3) . . ?
Zn2 C62 Ca2 78.89(8) . 2_765 ?
Zn2 C62 H62A 115.1(18) . . ?
Zn2 C62 H62B 103(2) . . ?
Zn2 C62 H62C 112.2(18) . . ?
Zn2A C62 H62A 100.5(18) . . ?
Zn2A C62 H62B 108(2) . . ?
Zn2A C62 H62C 122.1(18) . . ?
Ca2 Zn2 Ca2 126.793(13) . 2_765 ?
Ca2 Zn2 H2 88.6(11) . . ?
Ca2 Zn2 H2 50.0(11) 2_765 . ?
C61 Zn2 Ca2 164.08(6) . 2_765 ?
C61 Zn2 Ca2 58.30(7) . . ?
C61 Zn2 C62 121.50(10) . . ?
C61 Zn2 H2 119.8(11) . . ?
C61 Zn2 Zn2 119.30(7) . 2_765 ?
C62 Zn2 Ca2 159.43(8) . . ?
C62 Zn2 Ca2 59.99(7) . 2_765 ?
C62 Zn2 H2 106.3(11) . . ?
C62 Zn2 Zn2 118.99(7) . 2_765 ?
Zn2 Zn2 Ca2 63.229(14) 2_765 2_765 ?
Zn2 Zn2 Ca2 63.564(14) 2_765 . ?
Zn2 Zn2 H2 41.8(10) 2_765 . ?
Ca2 Zn2A Ca2 126.5(2) . 2_765 ?
C61 Zn2A Ca2 58.15(11) . . ?
C61 Zn2A Ca2 160.9(4) . 2_765 ?
C61 Zn2A C62 104.8(3) . . ?
C61 Zn2A Zn2A 117.8(3) . 2_765 ?
C62 Zn2A Ca2 131.9(3) . . ?
C62 Zn2A Ca2 57.41(14) . 2_765 ?
C62 Zn2A Zn2A 98.1(4) . 2_765 ?
Zn2A Zn2A Ca2 63.44(14) 2_765 . ?
C64 C63 H63 120.3 . . ?
C64 C63 C68 119.4(3) . . ?
C68 C63 H63 120.3 . . ?
C63 C64 H64 119.8 . . ?
C63 C64 C65 120.4(3) . . ?
C65 C64 H64 119.8 . . ?
C64 C65 H65 120.1 . . ?
C64 C65 C66 119.7(3) . . ?
C66 C65 H65 120.1 . . ?
C65 C66 H66 120.5 . . ?
C67 C66 C65 119.0(3) . . ?
C67 C66 H66 120.5 . . ?
C66 C67 H67 119.7 . . ?
C68 C67 C66 120.5(3) . . ?
C68 C67 H67 119.7 . . ?
C63 C68 H68 119.6 . . ?
C67 C68 C63 120.9(3) . . ?
C67 C68 H68 119.6 . . ?

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 -21.9(2) . . . . ?
Ca1 N1 C1 C4 159.47(14) . . . . ?
Ca1 N1 C6 C7 95.45(19) . . . . ?
Ca1 N1 C6 C11 -82.4(2) . . . . ?
Ca1 N2 C3 C2 25.2(2) . . . . ?
Ca1 N2 C3 C5 -156.41(15) . . . . ?
Ca1 N2 C18 C19 76.8(2) . . . . ?
Ca1 N2 C18 C23 -98.5(2) . . . . ?
N1 C1 C2 C3 -18.6(4) . . . . ?
N1 C6 C7 C8 179.52(18) . . . . ?
N1 C6 C7 C12 0.6(3) . . . . ?
N1 C6 C11 C10 178.40(18) . . . . ?
N1 C6 C11 C15 -1.2(3) . . . . ?
N2 C18 C19 C20 -174.62(18) . . . . ?
N2 C18 C19 C24 3.2(3) . . . . ?
N2 C18 C23 C22 175.63(19) . . . . ?
N2 C18 C23 C27 -5.9(3) . . . . ?
C1 N1 C6 C7 -98.3(2) . . . . ?
C1 N1 C6 C11 83.9(2) . . . . ?
C1 C2 C3 N2 16.5(4) . . . . ?
C1 C2 C3 C5 -162.0(2) . . . . ?
C3 N2 C18 C19 -87.0(2) . . . . ?
C3 N2 C18 C23 97.7(2) . . . . ?
C4 C1 C2 C3 160.2(2) . . . . ?
C6 N1 C1 C2 170.75(18) . . . . ?
C6 N1 C1 C4 -7.9(3) . . . . ?
C6 C7 C8 C9 2.4(3) . . . . ?
C6 C7 C12 C13 86.2(3) . . . . ?
C6 C7 C12 C14 -148.5(2) . . . . ?
C6 C11 C15 C16 109.6(2) . . . . ?
C6 C11 C15 C17 -127.8(2) . . . . ?
C7 C6 C11 C10 0.6(3) . . . . ?
C7 C6 C11 C15 -179.01(19) . . . . ?
C7 C8 C9 C10 -0.1(4) . . . . ?
C8 C7 C12 C13 -92.7(3) . . . . ?
C8 C7 C12 C14 32.6(3) . . . . ?
C8 C9 C10 C11 -2.0(4) . . . . ?
C9 C10 C11 C6 1.8(3) . . . . ?
C9 C10 C11 C15 -178.6(2) . . . . ?
C10 C11 C15 C16 -70.0(2) . . . . ?
C10 C11 C15 C17 52.6(3) . . . . ?
C11 C6 C7 C8 -2.6(3) . . . . ?
C11 C6 C7 C12 178.49(19) . . . . ?
C12 C7 C8 C9 -178.7(2) . . . . ?
C18 N2 C3 C2 -169.86(19) . . . . ?
C18 N2 C3 C5 8.6(3) . . . . ?
C18 C19 C20 C21 -0.5(3) . . . . ?
C18 C19 C24 C25 131.6(2) . . . . ?
C18 C19 C24 C26 -104.7(2) . . . . ?
C18 C23 C27 C28 -99.7(3) . . . . ?
C18 C23 C27 C29 136.8(2) . . . . ?
C19 C18 C23 C22 0.3(3) . . . . ?
C19 C18 C23 C27 178.8(2) . . . . ?
C19 C20 C21 C22 -0.5(4) . . . . ?
C20 C19 C24 C25 -50.6(3) . . . . ?
C20 C19 C24 C26 73.1(2) . . . . ?
C20 C21 C22 C23 1.4(4) . . . . ?
C21 C22 C23 C18 -1.3(4) . . . . ?
C21 C22 C23 C27 -179.8(2) . . . . ?
C22 C23 C27 C28 78.7(3) . . . . ?
C22 C23 C27 C29 -44.8(3) . . . . ?
C23 C18 C19 C20 0.6(3) . . . . ?
C23 C18 C19 C24 178.37(19) . . . . ?
C24 C19 C20 C21 -178.4(2) . . . . ?
Ca2 N3 C32 C33 24.6(2) . . . . ?
Ca2 N3 C32 C35 -157.32(14) . . . . ?
Ca2 N3 C37 C38 -94.48(19) . . . . ?
Ca2 N3 C37 C42 81.7(2) . . . . ?
Ca2 N4 C34 C33 -23.8(3) . . . . ?
Ca2 N4 C34 C36 157.50(15) . . . . ?
Ca2 N4 C49 C50 100.5(2) . . . . ?
Ca2 N4 C49 C54 -77.4(2) . . . . ?
N3 C32 C33 C34 17.3(3) . . . . ?
N3 C37 C38 C39 179.51(18) . . . . ?
N3 C37 C38 C43 -1.0(3) . . . . ?
N3 C37 C42 C41 -178.11(18) . . . . ?
N3 C37 C42 C46 -0.6(3) . . . . ?
N4 C49 C50 C51 -178.26(19) . . . . ?
N4 C49 C50 C55 3.8(3) . . . . ?
N4 C49 C54 C53 177.05(18) . . . . ?
N4 C49 C54 C58 -3.2(3) . . . . ?
C32 N3 C37 C38 102.0(2) . . . . ?
C32 N3 C37 C42 -81.8(2) . . . . ?
C32 C33 C34 N4 -17.8(4) . . . . ?
C32 C33 C34 C36 160.9(2) . . . . ?
C34 N4 C49 C50 -94.2(2) . . . . ?
C34 N4 C49 C54 87.9(2) . . . . ?
C35 C32 C33 C34 -160.8(2) . . . . ?
C37 N3 C32 C33 -170.45(18) . . . . ?
C37 N3 C32 C35 7.6(3) . . . . ?
C37 C38 C39 C40 -2.2(3) . . . . ?
C37 C38 C43 C44 -83.7(2) . . . . ?
C37 C38 C43 C45 151.2(2) . . . . ?
C37 C42 C46 C47 -102.2(2) . . . . ?
C37 C42 C46 C48 134.4(2) . . . . ?
C38 C37 C42 C41 -2.0(3) . . . . ?
C38 C37 C42 C46 175.51(18) . . . . ?
C38 C39 C40 C41 -0.1(4) . . . . ?
C39 C38 C43 C44 95.8(2) . . . . ?
C39 C38 C43 C45 -29.3(3) . . . . ?
C39 C40 C41 C42 1.5(4) . . . . ?
C40 C41 C42 C37 -0.4(3) . . . . ?
C40 C41 C42 C46 -178.0(2) . . . . ?
C41 C42 C46 C47 75.3(2) . . . . ?
C41 C42 C46 C48 -48.2(3) . . . . ?
C42 C37 C38 C39 3.2(3) . . . . ?
C42 C37 C38 C43 -177.25(18) . . . . ?
C43 C38 C39 C40 178.3(2) . . . . ?
C49 N4 C34 C33 169.43(19) . . . . ?
C49 N4 C34 C36 -9.2(3) . . . . ?
C49 C50 C51 C52 1.3(3) . . . . ?
C49 C50 C55 C56 104.7(2) . . . . ?
C49 C50 C55 C57 -131.3(2) . . . . ?
C49 C54 C58 C59 110.0(2) . . . . ?
C49 C54 C58 C60 -126.5(2) . . . . ?
C50 C49 C54 C53 -0.8(3) . . . . ?
C50 C49 C54 C58 178.92(19) . . . . ?
C50 C51 C52 C53 -1.0(4) . . . . ?
C51 C50 C55 C56 -73.3(3) . . . . ?
C51 C50 C55 C57 50.8(3) . . . . ?
C51 C52 C53 C54 -0.3(3) . . . . ?
C52 C53 C54 C49 1.1(3) . . . . ?
C52 C53 C54 C58 -178.6(2) . . . . ?
C53 C54 C58 C59 -70.3(2) . . . . ?
C53 C54 C58 C60 53.2(3) . . . . ?
C54 C49 C50 C51 -0.4(3) . . . . ?
C54 C49 C50 C55 -178.3(2) . . . . ?
C55 C50 C51 C52 179.3(2) . . . . ?
C63 C64 C65 C66 -1.0(5) . . . . ?
C64 C63 C68 C67 0.4(5) . . . . ?
C64 C65 C66 C67 0.3(4) . . . . ?
C65 C66 C67 C68 0.7(4) . . . . ?
C66 C67 C68 C63 -1.1(5) . . . . ?
C68 C63 C64 C65 0.6(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT601_e24msh05            
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        152 Ang**3
RESPONSE: See '_refine_special_details'; voids were noted but the
data suggest that they contain scant electron density. Thus, the
formula has not been amended for content and the refinement did not 
employ a solvent mask.     
;
####################################################################### 
# 
# 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_e24msh09
_database_code_depnum_ccdc_archive 'CCDC 2360311'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2024-06-03 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;
_audit_creation_date             2024-03-20
_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         'C60 H88 Ca2 N4, 2(C6 H14)'
_chemical_formula_sum            'C72 H116 Ca2 N4'
_chemical_formula_weight         1117.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.5951(4)
_cell_length_b                   19.1092(4)
_cell_length_c                   14.1535(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.430(3)
_cell_angle_gamma                90
_cell_volume                     3488.37(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7345
_cell_measurement_temperature    149.9(7)
_cell_measurement_theta_max      29.6270
_cell_measurement_theta_min      3.2880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86744
_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    1.064
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.405
_exptl_crystal_size_mid          0.319
_exptl_crystal_size_min          0.188
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            34856
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.387
_diffrn_reflns_theta_min         3.034
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.9(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1468
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6486
_reflns_number_total             9311
_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         0.905
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         9311
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0625
_refine_ls_restrained_S_all      1.030
_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)+(0.0869P)²+1.5942P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1626
_refine_ls_wR_factor_ref         0.1844
_refine_special_details          
;
The asymmetric unit contains half of a dimer molecule plus one 
molecule of hexane. The positions of H3a, H30b and H30c were 
assigned to the three largest electron-density maxima in the 
difference Fourier map, and subsequently refined at a 
distance of 0.98Å from C30. The remainder of the dimer 
arises by virtue of crystallographic inversion symmetry.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C30-H30C = C30-H30B = C30-H30A
 0.98 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
H30A \\sim H30B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
4. Rigid body (RIGU) restrains
 C30
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Ternary CH refined with riding coordinates:
 C15(H15), C24(H24), C27(H27), C12(H12)
5.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C33(H33A,H33B), C35(H35A,H35B), C32(H32A,H32B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C10(H10), C8(H8), C20(H20), C22(H22), C9(H9), C21(H21)
5.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C4(H4A,H4B,H4C), C16(H16A,H16B,H16C), C13(H13A,H13B,H13C),
 C25(H25A,H25B,H25C), C14(H14A,H14B,H14C), C29(H29A,H29B,H29C), C26(H26A,H26B,
 H26C), C17(H17A,H17B,H17C), C28(H28A,H28B,H28C), C36(H36A,H36B,H36C), 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
Ca1 Ca 0.59877(3) 0.49652(2) 0.95216(3) 0.03589(13) Uani 1 1 d . . . . .
N1 N 0.70518(11) 0.57172(8) 0.89872(10) 0.0251(3) Uani 1 1 d . . . . .
N2 N 0.70495(11) 0.41294(8) 0.91368(10) 0.0256(3) Uani 1 1 d . . . . .
C1 C 0.79812(13) 0.55706(9) 0.89209(12) 0.0262(4) Uani 1 1 d . . . . .
C3 C 0.79793(13) 0.42380(9) 0.90442(12) 0.0254(3) Uani 1 1 d . . . . .
C2 C 0.84191(14) 0.49002(9) 0.90197(13) 0.0282(4) Uani 1 1 d . . . . .
H2 H 0.913523 0.489207 0.908057 0.034 Uiso 1 1 calc R U . . .
C6 C 0.66392(13) 0.64080(9) 0.87580(13) 0.0268(4) Uani 1 1 d . . . . .
C18 C 0.66414(13) 0.34328(9) 0.90227(13) 0.0279(4) Uani 1 1 d . . . . .
C11 C 0.66487(14) 0.68681(10) 0.95419(14) 0.0298(4) Uani 1 1 d . . . . .
C23 C 0.66516(14) 0.30462(10) 0.98728(14) 0.0332(4) Uani 1 1 d . . . . .
C7 C 0.61620(14) 0.66141(10) 0.77634(14) 0.0314(4) Uani 1 1 d . . . . .
C15 C 0.71758(15) 0.66733(11) 1.06263(14) 0.0342(4) Uani 1 1 d . . . . .
H15 H 0.725970 0.615310 1.066347 0.041 Uiso 1 1 calc R U . . .
C19 C 0.61752(14) 0.31548(10) 0.80623(14) 0.0318(4) Uani 1 1 d . . . . .
C5 C 0.86244(15) 0.36232(10) 0.89021(16) 0.0368(4) Uani 1 1 d . . . . .
H5A H 0.850886 0.322144 0.928419 0.055 Uiso 1 1 calc R U . . .
H5B H 0.936017 0.375105 0.913609 0.055 Uiso 1 1 calc R U . . .
H5C H 0.842097 0.350011 0.819425 0.055 Uiso 1 1 calc R U . . .
C24 C 0.61094(17) 0.35752(11) 0.71319(14) 0.0380(5) Uani 1 1 d . . . . .
H24 H 0.662228 0.396661 0.732676 0.046 Uiso 1 1 calc R U . . .
C27 C 0.71577(16) 0.33403(12) 1.09168(15) 0.0395(5) Uani 1 1 d . . . . .
H27 H 0.717815 0.386119 1.085734 0.047 Uiso 1 1 calc R U . . .
C4 C 0.86373(15) 0.61431(11) 0.86856(16) 0.0375(4) Uani 1 1 d . . . . .
H4A H 0.844226 0.620489 0.796235 0.056 Uiso 1 1 calc R U . . .
H4B H 0.937097 0.601306 0.894804 0.056 Uiso 1 1 calc R U . . .
H4C H 0.852331 0.658189 0.899391 0.056 Uiso 1 1 calc R U . . .
C10 C 0.62022(16) 0.75261(10) 0.93081(16) 0.0378(4) Uani 1 1 d . . . . .
H10 H 0.621186 0.784049 0.983098 0.045 Uiso 1 1 calc R U . . .
C8 C 0.57211(16) 0.72761(11) 0.75734(16) 0.0378(4) Uani 1 1 d . . . . .
H8 H 0.539495 0.741749 0.690365 0.045 Uiso 1 1 calc R U . . .
C20 C 0.57504(16) 0.24883(11) 0.79779(17) 0.0402(5) Uani 1 1 d . . . . .
H20 H 0.543588 0.229412 0.733496 0.048 Uiso 1 1 calc R U . . .
C12 C 0.61004(17) 0.61349(11) 0.68913(14) 0.0396(5) Uani 1 1 d . . . . .
H12 H 0.654757 0.571693 0.714845 0.048 Uiso 1 1 calc R U . . .
C22 C 0.62207(16) 0.23819(11) 0.97462(18) 0.0427(5) Uani 1 1 d . . . . .
H22 H 0.623275 0.211506 1.031610 0.051 Uiso 1 1 calc R U . . .
C9 C 0.57462(16) 0.77323(11) 0.83352(17) 0.0409(5) Uani 1 1 d . . . . .
H9 H 0.545094 0.818584 0.818990 0.049 Uiso 1 1 calc R U . . .
C21 C 0.57758(17) 0.20999(11) 0.88136(18) 0.0442(5) Uani 1 1 d . . . . .
H21 H 0.548797 0.164245 0.874245 0.053 Uiso 1 1 calc R U . . .
C30 C 0.40668(19) 0.49779(13) 0.87032(18) 0.0446(5) Uani 1 1 d D . . . .
C16 C 0.65381(19) 0.68840(13) 1.13003(17) 0.0486(6) Uani 1 1 d . . . . .
H16A H 0.653002 0.739509 1.135453 0.073 Uiso 1 1 calc R U . . .
H16B H 0.684968 0.668011 1.196325 0.073 Uiso 1 1 calc R U . . .
H16C H 0.582663 0.671160 1.101421 0.073 Uiso 1 1 calc R U . . .
C13 C 0.6488(2) 0.64974(15) 0.61069(16) 0.0538(6) Uani 1 1 d . . . . .
H13A H 0.602070 0.688330 0.580273 0.081 Uiso 1 1 calc R U . . .
H13B H 0.650401 0.615896 0.559158 0.081 Uiso 1 1 calc R U . . .
H13C H 0.718809 0.668113 0.642608 0.081 Uiso 1 1 calc R U . . .
C25 C 0.63615(19) 0.31395(14) 0.63306(17) 0.0512(6) Uani 1 1 d . . . . .
H25A H 0.701432 0.288761 0.662810 0.077 Uiso 1 1 calc R U . . .
H25B H 0.642949 0.344924 0.580285 0.077 Uiso 1 1 calc R U . . .
H25C H 0.580211 0.280268 0.604773 0.077 Uiso 1 1 calc R U . . .
C14 C 0.4980(2) 0.58826(13) 0.64020(17) 0.0536(6) Uani 1 1 d . . . . .
H14A H 0.473771 0.564305 0.689927 0.080 Uiso 1 1 calc R U . . .
H14B H 0.495704 0.555840 0.585886 0.080 Uiso 1 1 calc R U . . .
H14C H 0.453240 0.628550 0.613614 0.080 Uiso 1 1 calc R U . . .
C29 C 0.65516(19) 0.31716(14) 1.16307(17) 0.0521(6) Uani 1 1 d . . . . .
H29A H 0.583190 0.332691 1.133911 0.078 Uiso 1 1 calc R U . . .
H29B H 0.686814 0.341403 1.226446 0.078 Uiso 1 1 calc R U . . .
H29C H 0.656566 0.266559 1.174671 0.078 Uiso 1 1 calc R U . . .
C26 C 0.5028(2) 0.38938(14) 0.66952(18) 0.0574(7) Uani 1 1 d . . . . .
H26A H 0.451232 0.351830 0.649476 0.086 Uiso 1 1 calc R U . . .
H26B H 0.500349 0.417922 0.611299 0.086 Uiso 1 1 calc R U . . .
H26C H 0.487382 0.418806 0.719806 0.086 Uiso 1 1 calc R U . . .
C17 C 0.82522(18) 0.69986(15) 1.10136(18) 0.0541(6) Uani 1 1 d . . . . .
H17A H 0.867512 0.683405 1.061139 0.081 Uiso 1 1 calc R U . . .
H17B H 0.858077 0.686141 1.170956 0.081 Uiso 1 1 calc R U . . .
H17C H 0.819299 0.750946 1.096886 0.081 Uiso 1 1 calc R U . . .
C28 C 0.82710(18) 0.30861(17) 1.13522(19) 0.0623(7) Uani 1 1 d . . . . .
H28A H 0.827903 0.257401 1.139005 0.093 Uiso 1 1 calc R U . . .
H28B H 0.857660 0.328140 1.202149 0.093 Uiso 1 1 calc R U . . .
H28C H 0.867405 0.323938 1.092531 0.093 Uiso 1 1 calc R U . . .
C34 C 0.8674(2) 0.48530(17) 0.3559(2) 0.0693(8) Uani 1 1 d . . . . .
H34A H 0.936074 0.462999 0.385271 0.083 Uiso 1 1 calc R U . . .
H34B H 0.819908 0.449341 0.315736 0.083 Uiso 1 1 calc R U . . .
C33 C 0.8273(3) 0.50783(15) 0.4402(2) 0.0685(8) Uani 1 1 d . . . . .
H33A H 0.870921 0.546900 0.476538 0.082 Uiso 1 1 calc R U . . .
H33B H 0.755936 0.525981 0.410858 0.082 Uiso 1 1 calc R U . . .
C35 C 0.8779(2) 0.54179(18) 0.2885(3) 0.0779(9) Uani 1 1 d . . . . .
H35A H 0.928681 0.576602 0.327186 0.093 Uiso 1 1 calc R U . . .
H35B H 0.810308 0.565737 0.260784 0.093 Uiso 1 1 calc R U . . .
C32 C 0.8259(3) 0.45183(18) 0.5136(3) 0.0822(9) Uani 1 1 d . . . . .
H32A H 0.896586 0.432109 0.541049 0.099 Uiso 1 1 calc R U . . .
H32B H 0.779490 0.413718 0.478190 0.099 Uiso 1 1 calc R U . . .
C36 C 0.9137(3) 0.5145(2) 0.2015(3) 0.0912(11) Uani 1 1 d . . . . .
H36A H 0.868590 0.476020 0.167796 0.137 Uiso 1 1 calc R U . . .
H36B H 0.985370 0.497770 0.227702 0.137 Uiso 1 1 calc R U . . .
H36C H 0.909852 0.552555 0.153998 0.137 Uiso 1 1 calc R U . . .
C31 C 0.7903(4) 0.4765(2) 0.5992(3) 0.0968(12) Uani 1 1 d . . . . .
H31A H 0.716776 0.489197 0.573976 0.145 Uiso 1 1 calc R U . . .
H31B H 0.831076 0.517496 0.630495 0.145 Uiso 1 1 calc R U . . .
H31C H 0.800160 0.438943 0.648361 0.145 Uiso 1 1 calc R U . . .
H30A H 0.426(3) 0.5328(13) 0.829(2) 0.094(11) Uiso 1 1 d D U . . .
H30B H 0.425(3) 0.4555(11) 0.841(3) 0.111(12) Uiso 1 1 d D U . . .
H30C H 0.3307(5) 0.4982(17) 0.845(3) 0.117(15) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 Ca1 3.3710(7) 3_667 ?
Ca1 N1 2.3283(15) . ?
Ca1 N2 2.3299(15) . ?
Ca1 C30 2.539(2) 3_667 ?
Ca1 C30 2.500(3) . ?
Ca1 H30A 2.54(3) . ?
Ca1 H30B 2.51(4) . ?
Ca1 H30C 2.73(4) 3_667 ?
N1 C1 1.326(2) . ?
N1 C6 1.431(2) . ?
N2 C3 1.328(2) . ?
N2 C18 1.432(2) . ?
C1 C2 1.401(2) . ?
C1 C4 1.514(3) . ?
C3 C2 1.405(2) . ?
C3 C5 1.517(2) . ?
C2 H2 0.9500 . ?
C6 C11 1.412(2) . ?
C6 C7 1.407(2) . ?
C18 C23 1.408(2) . ?
C18 C19 1.410(3) . ?
C11 C15 1.521(3) . ?
C11 C10 1.390(3) . ?
C23 C27 1.526(3) . ?
C23 C22 1.386(3) . ?
C7 C8 1.389(3) . ?
C7 C12 1.518(3) . ?
C15 H15 1.0000 . ?
C15 C16 1.532(3) . ?
C15 C17 1.523(3) . ?
C19 C24 1.521(3) . ?
C19 C20 1.388(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.531(3) . ?
C24 C26 1.530(3) . ?
C27 H27 1.0000 . ?
C27 C29 1.526(3) . ?
C27 C28 1.522(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C9 1.377(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(3) . ?
C12 H12 1.0000 . ?
C12 C13 1.537(3) . ?
C12 C14 1.538(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.376(3) . ?
C9 H9 0.9500 . ?
C21 H21 0.9500 . ?
C30 H30A 0.980(5) . ?
C30 H30B 0.978(5) . ?
C30 H30C 0.981(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.523(5) . ?
C34 C35 1.477(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C32 1.496(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.550(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.514(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 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 Ca1 H30A 65.4(5) 3_667 . ?
Ca1 Ca1 H30B 63.6(6) 3_667 . ?
Ca1 Ca1 H30C 68.6(4) 3_667 3_667 ?
N1 Ca1 Ca1 139.63(4) . 3_667 ?
N1 Ca1 N2 81.53(5) . . ?
N1 Ca1 C30 120.70(7) . 3_667 ?
N1 Ca1 C30 120.58(7) . . ?
N1 Ca1 H30A 98.2(2) . . ?
N1 Ca1 H30B 123.1(8) . . ?
N1 Ca1 H30C 105.8(5) . 3_667 ?
N2 Ca1 Ca1 138.77(4) . 3_667 ?
N2 Ca1 C30 122.14(7) . . ?
N2 Ca1 C30 118.34(7) . 3_667 ?
N2 Ca1 H30A 122.2(8) . . ?
N2 Ca1 H30B 99.7(2) . . ?
N2 Ca1 H30C 103.5(5) . 3_667 ?
C30 Ca1 Ca1 47.52(6) 3_667 3_667 ?
C30 Ca1 Ca1 48.51(5) . 3_667 ?
C30 Ca1 C30 96.03(8) . 3_667 ?
C30 Ca1 H30A 22.4(2) . . ?
C30 Ca1 H30A 111.0(6) 3_667 . ?
C30 Ca1 H30B 108.6(7) 3_667 . ?
C30 Ca1 H30B 22.5(2) . . ?
C30 Ca1 H30C 117.1(4) . 3_667 ?
C30 Ca1 H30C 21.1(4) 3_667 3_667 ?
H30A Ca1 H30B 34.2(8) . . ?
H30A Ca1 H30C 130.9(8) . 3_667 ?
H30B Ca1 H30C 128.3(9) . 3_667 ?
C1 N1 Ca1 126.60(12) . . ?
C1 N1 C6 119.52(14) . . ?
C6 N1 Ca1 113.82(10) . . ?
C3 N2 Ca1 126.54(12) . . ?
C3 N2 C18 118.77(14) . . ?
C18 N2 Ca1 114.66(10) . . ?
N1 C1 C2 124.78(16) . . ?
N1 C1 C4 120.25(16) . . ?
C2 C1 C4 114.93(16) . . ?
N2 C3 C2 124.70(16) . . ?
N2 C3 C5 120.03(16) . . ?
C2 C3 C5 115.21(15) . . ?
C1 C2 C3 130.96(17) . . ?
C1 C2 H2 114.5 . . ?
C3 C2 H2 114.5 . . ?
C11 C6 N1 119.38(15) . . ?
C7 C6 N1 120.58(16) . . ?
C7 C6 C11 119.89(17) . . ?
C23 C18 N2 119.51(16) . . ?
C23 C18 C19 120.41(17) . . ?
C19 C18 N2 119.95(16) . . ?
C6 C11 C15 121.65(16) . . ?
C10 C11 C6 118.77(18) . . ?
C10 C11 C15 119.52(17) . . ?
C18 C23 C27 120.90(17) . . ?
C22 C23 C18 118.71(19) . . ?
C22 C23 C27 120.35(18) . . ?
C6 C7 C12 122.28(17) . . ?
C8 C7 C6 118.87(18) . . ?
C8 C7 C12 118.85(17) . . ?
C11 C15 H15 107.8 . . ?
C11 C15 C16 112.66(17) . . ?
C11 C15 C17 110.85(18) . . ?
C16 C15 H15 107.8 . . ?
C17 C15 H15 107.8 . . ?
C17 C15 C16 109.69(18) . . ?
C18 C19 C24 121.42(17) . . ?
C20 C19 C18 118.48(18) . . ?
C20 C19 C24 120.09(18) . . ?
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 . . ?
C19 C24 H24 108.1 . . ?
C19 C24 C25 112.86(18) . . ?
C19 C24 C26 110.23(18) . . ?
C25 C24 H24 108.1 . . ?
C26 C24 H24 108.1 . . ?
C26 C24 C25 109.21(18) . . ?
C23 C27 H27 107.5 . . ?
C23 C27 C29 112.99(18) . . ?
C29 C27 H27 107.5 . . ?
C28 C27 C23 111.14(19) . . ?
C28 C27 H27 107.5 . . ?
C28 C27 C29 109.90(18) . . ?
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 . . ?
C11 C10 H10 119.3 . . ?
C9 C10 C11 121.43(19) . . ?
C9 C10 H10 119.3 . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.46(19) . . ?
C9 C8 H8 119.3 . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.3(2) . . ?
C21 C20 H20 119.3 . . ?
C7 C12 H12 108.4 . . ?
C7 C12 C13 111.86(18) . . ?
C7 C12 C14 110.34(18) . . ?
C13 C12 H12 108.4 . . ?
C13 C12 C14 109.47(18) . . ?
C14 C12 H12 108.4 . . ?
C23 C22 H22 119.3 . . ?
C21 C22 C23 121.5(2) . . ?
C21 C22 H22 119.3 . . ?
C10 C9 C8 119.56(19) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.55(19) . . ?
C22 C21 H21 120.2 . . ?
Ca1 C30 Ca1 83.97(8) . 3_667 ?
Ca1 C30 H30A 81(2) . . ?
Ca1 C30 H30A 131(2) 3_667 . ?
Ca1 C30 H30B 123(2) 3_667 . ?
Ca1 C30 H30B 79(2) . . ?
Ca1 C30 H30C 174(3) . . ?
Ca1 C30 H30C 90(3) 3_667 . ?
H30A C30 H30B 99(3) . . ?
H30A C30 H30C 103(3) . . ?
H30B C30 H30C 104(3) . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
H34A C34 H34B 107.5 . . ?
C33 C34 H34A 108.4 . . ?
C33 C34 H34B 108.4 . . ?
C35 C34 H34A 108.4 . . ?
C35 C34 H34B 108.4 . . ?
C35 C34 C33 115.5(3) . . ?
C34 C33 H33A 108.4 . . ?
C34 C33 H33B 108.4 . . ?
H33A C33 H33B 107.5 . . ?
C32 C33 C34 115.4(3) . . ?
C32 C33 H33A 108.4 . . ?
C32 C33 H33B 108.4 . . ?
C34 C35 H35A 109.1 . . ?
C34 C35 H35B 109.1 . . ?
C34 C35 C36 112.7(3) . . ?
H35A C35 H35B 107.8 . . ?
C36 C35 H35A 109.1 . . ?
C36 C35 H35B 109.1 . . ?
C33 C32 H32A 108.7 . . ?
C33 C32 H32B 108.7 . . ?
C33 C32 C31 114.2(3) . . ?
H32A C32 H32B 107.6 . . ?
C31 C32 H32A 108.7 . . ?
C31 C32 H32B 108.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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 10.2(2) . . . . ?
Ca1 N1 C1 C4 -172.15(13) . . . . ?
Ca1 N1 C6 C11 74.22(17) . . . . ?
Ca1 N1 C6 C7 -101.35(16) . . . . ?
Ca1 N2 C3 C2 -9.9(2) . . . . ?
Ca1 N2 C3 C5 173.28(12) . . . . ?
Ca1 N2 C18 C23 -74.89(18) . . . . ?
Ca1 N2 C18 C19 101.17(16) . . . . ?
N1 C1 C2 C3 11.5(3) . . . . ?
N1 C6 C11 C15 5.8(3) . . . . ?
N1 C6 C11 C10 -177.06(16) . . . . ?
N1 C6 C7 C8 176.54(16) . . . . ?
N1 C6 C7 C12 -2.7(3) . . . . ?
N2 C3 C2 C1 -11.6(3) . . . . ?
N2 C18 C23 C27 -4.2(3) . . . . ?
N2 C18 C23 C22 177.79(17) . . . . ?
N2 C18 C19 C24 1.1(3) . . . . ?
N2 C18 C19 C20 -177.45(16) . . . . ?
C1 N1 C6 C11 -103.20(19) . . . . ?
C1 N1 C6 C7 81.2(2) . . . . ?
C3 N2 C18 C23 103.40(19) . . . . ?
C3 N2 C18 C19 -80.5(2) . . . . ?
C6 N1 C1 C2 -172.73(16) . . . . ?
C6 N1 C1 C4 4.9(2) . . . . ?
C6 C11 C15 C16 -138.05(19) . . . . ?
C6 C11 C15 C17 98.6(2) . . . . ?
C6 C11 C10 C9 0.7(3) . . . . ?
C6 C7 C8 C9 0.3(3) . . . . ?
C6 C7 C12 C13 -129.1(2) . . . . ?
C6 C7 C12 C14 108.8(2) . . . . ?
C18 N2 C3 C2 172.06(16) . . . . ?
C18 N2 C3 C5 -4.8(2) . . . . ?
C18 C23 C27 C29 141.0(2) . . . . ?
C18 C23 C27 C28 -94.9(2) . . . . ?
C18 C23 C22 C21 -0.8(3) . . . . ?
C18 C19 C24 C25 137.4(2) . . . . ?
C18 C19 C24 C26 -100.1(2) . . . . ?
C18 C19 C20 C21 0.2(3) . . . . ?
C11 C6 C7 C8 1.0(3) . . . . ?
C11 C6 C7 C12 -178.21(17) . . . . ?
C11 C10 C9 C8 0.6(3) . . . . ?
C23 C18 C19 C24 177.10(17) . . . . ?
C23 C18 C19 C20 -1.4(3) . . . . ?
C23 C22 C21 C20 -0.4(3) . . . . ?
C7 C6 C11 C15 -178.64(17) . . . . ?
C7 C6 C11 C10 -1.5(3) . . . . ?
C7 C8 C9 C10 -1.1(3) . . . . ?
C15 C11 C10 C9 177.90(18) . . . . ?
C19 C18 C23 C27 179.76(17) . . . . ?
C19 C18 C23 C22 1.8(3) . . . . ?
C19 C20 C21 C22 0.7(3) . . . . ?
C5 C3 C2 C1 165.33(18) . . . . ?
C24 C19 C20 C21 -178.34(19) . . . . ?
C27 C23 C22 C21 -178.87(19) . . . . ?
C4 C1 C2 C3 -166.27(18) . . . . ?
C10 C11 C15 C16 44.8(3) . . . . ?
C10 C11 C15 C17 -78.6(2) . . . . ?
C8 C7 C12 C13 51.7(3) . . . . ?
C8 C7 C12 C14 -70.5(2) . . . . ?
C20 C19 C24 C25 -44.0(3) . . . . ?
C20 C19 C24 C26 78.4(2) . . . . ?
C12 C7 C8 C9 179.53(19) . . . . ?
C22 C23 C27 C29 -41.0(3) . . . . ?
C22 C23 C27 C28 83.1(2) . . . . ?
C34 C33 C32 C31 177.3(3) . . . . ?
C33 C34 C35 C36 -177.1(3) . . . . ?
C35 C34 C33 C32 -174.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
#===end
