# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_Me4L1
_database_code_depnum_ccdc_archive 'CCDC 2042896'
loop_
_audit_author_name
_audit_author_address
'Stuart Batten'
;Monash University
Australia
;
_audit_update_record             
;
2020-11-06 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;
_audit_creation_date             2020-04-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H46 N2 O8'
_chemical_formula_sum            'C42 H46 N2 O8'
_chemical_formula_weight         706.81
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   6.2800(13)
_cell_length_b                   11.263(2)
_cell_length_c                   13.232(3)
_cell_angle_alpha                100.71(3)
_cell_angle_beta                 96.26(3)
_cell_angle_gamma                96.09(3)
_cell_volume                     906.5(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3681
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.618
_cell_measurement_theta_min      1.580
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.4391
_exptl_transmission_factor_min   0.2460
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22963
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.618
_diffrn_reflns_theta_min         1.580
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.969
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'MX2 Beamline Australian Synchrotron'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_measurement_device_type  'Dectris Eiger 16M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3513
_reflns_number_total             3681
_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_data_collection       'AS QEGUI'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3681
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0481
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0729P)²+0.2300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1344
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C15(H15), C16(H16), C18(H18), C19(H19)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.21441(17) 0.83768(10) 0.46453(9) 0.0478(3) Uani 1 1 d . . . . .
O2 O -0.28217(15) 0.64226(9) 0.47894(8) 0.0399(3) Uani 1 1 d . . . . .
O3 O 0.71233(15) 0.16219(8) 0.75844(8) 0.0361(2) Uani 1 1 d . . . . .
O4 O 1.07282(14) 0.22027(8) 0.78605(8) 0.0354(2) Uani 1 1 d . . . . .
N1 N 0.60170(16) 0.78051(9) 0.86987(8) 0.0270(2) Uani 1 1 d . . . . .
C1 C -0.4889(2) 0.63323(15) 0.41639(12) 0.0441(4) Uani 1 1 d . . . . .
H1A H -0.466664 0.650853 0.348233 0.066 Uiso 1 1 calc R U . . .
H1B H -0.575416 0.692082 0.450852 0.066 Uiso 1 1 calc R U . . .
H1C H -0.564938 0.550636 0.407659 0.066 Uiso 1 1 calc R U . . .
C2 C -0.1587(2) 0.75161(12) 0.49671(10) 0.0342(3) Uani 1 1 d . . . . .
C3 C 0.0510(2) 0.75422(11) 0.56131(10) 0.0309(3) Uani 1 1 d . . . . .
C4 C 0.2045(2) 0.85856(11) 0.57642(10) 0.0320(3) Uani 1 1 d . . . . .
H4 H 0.174884 0.923685 0.542800 0.038 Uiso 1 1 calc R U . . .
C5 C 0.3981(2) 0.86711(11) 0.63986(10) 0.0311(3) Uani 1 1 d . . . . .
H5 H 0.501143 0.937702 0.649293 0.037 Uiso 1 1 calc R U . . .
C6 C 0.44200(19) 0.77270(11) 0.68969(9) 0.0285(3) Uani 1 1 d . . . . .
C7 C 0.2901(2) 0.66744(11) 0.67173(10) 0.0304(3) Uani 1 1 d . . . . .
H7 H 0.321283 0.601483 0.703948 0.036 Uiso 1 1 calc R U . . .
C8 C 0.0966(2) 0.65771(11) 0.60837(10) 0.0317(3) Uani 1 1 d . . . . .
H8 H -0.004095 0.585894 0.597087 0.038 Uiso 1 1 calc R U . . .
C9 C 0.64724(19) 0.78106(11) 0.76244(9) 0.0293(3) Uani 1 1 d . . . . .
H9A H 0.725199 0.711296 0.738553 0.035 Uiso 1 1 calc R U . . .
H9B H 0.741530 0.856936 0.761367 0.035 Uiso 1 1 calc R U . . .
C10 C 0.52286(18) 0.89356(10) 0.91828(9) 0.0265(3) Uani 1 1 d . . . . .
H10 H 0.408285 0.910385 0.866072 0.032 Uiso 1 1 calc R U . . .
C11 C 0.41337(19) 0.87845(10) 1.01437(10) 0.0276(3) Uani 1 1 d . . . . .
H11A H 0.302457 0.805910 0.996440 0.033 Uiso 1 1 calc R U . . .
H11B H 0.522255 0.865469 1.069883 0.033 Uiso 1 1 calc R U . . .
C12 C 0.30753(18) 0.99133(10) 1.05371(10) 0.0283(3) Uani 1 1 d . . . . .
H12A H 0.238825 0.980161 1.115752 0.034 Uiso 1 1 calc R U . . .
H12B H 0.193524 1.001935 0.999458 0.034 Uiso 1 1 calc R U . . .
C13 C 0.78907(19) 0.75043(11) 0.93105(10) 0.0298(3) Uani 1 1 d . . . . .
H13A H 0.770421 0.767070 1.005483 0.036 Uiso 1 1 calc R U . . .
H13B H 0.920807 0.802000 0.922178 0.036 Uiso 1 1 calc R U . . .
C14 C 0.81429(19) 0.61751(11) 0.89655(9) 0.0280(3) Uani 1 1 d . . . . .
C15 C 1.0084(2) 0.58329(11) 0.86756(10) 0.0316(3) Uani 1 1 d . . . . .
H15 H 1.127958 0.643709 0.870840 0.038 Uiso 1 1 calc R U . . .
C16 C 1.0285(2) 0.46131(11) 0.83384(10) 0.0317(3) Uani 1 1 d . . . . .
H16 H 1.162028 0.438460 0.814570 0.038 Uiso 1 1 calc R U . . .
C17 C 0.85224(19) 0.37160(11) 0.82811(9) 0.0282(3) Uani 1 1 d . . . . .
C18 C 0.65720(19) 0.40491(11) 0.85822(10) 0.0300(3) Uani 1 1 d . . . . .
H18 H 0.537853 0.344406 0.855156 0.036 Uiso 1 1 calc R U . . .
C19 C 0.63895(19) 0.52673(11) 0.89259(10) 0.0299(3) Uani 1 1 d . . . . .
H19 H 0.506756 0.549481 0.913763 0.036 Uiso 1 1 calc R U . . .
C20 C 0.8665(2) 0.24071(11) 0.78721(10) 0.0291(3) Uani 1 1 d . . . . .
C21 C 1.1055(2) 0.09701(11) 0.74260(11) 0.0361(3) Uani 1 1 d . . . . .
H21A H 1.006528 0.066941 0.678182 0.054 Uiso 1 1 calc R U . . .
H21B H 1.077331 0.044605 0.792336 0.054 Uiso 1 1 calc R U . . .
H21C H 1.254967 0.095917 0.727832 0.054 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
O1 C2 1.1985(17) . ?
O2 C1 1.4449(16) . ?
O2 C2 1.3505(18) . ?
O3 C20 1.2154(16) . ?
O4 C20 1.3409(15) . ?
O4 C21 1.4457(15) . ?
N1 C9 1.4812(16) . ?
N1 C10 1.4754(14) . ?
N1 C13 1.4606(16) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.4839(18) . ?
C3 C4 1.4072(19) . ?
C3 C8 1.3892(18) . ?
C4 H4 0.9500 . ?
C4 C5 1.3841(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.3872(18) . ?
C6 C7 1.4065(18) . ?
C6 C9 1.5056(17) . ?
C7 H7 0.9500 . ?
C7 C8 1.3807(18) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10 1.0000 . ?
C10 C11 1.5377(17) . ?
C10 C12 1.5476(17) 2_677 ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.5291(16) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.5122(16) . ?
C14 C15 1.3885(17) . ?
C14 C19 1.4104(18) . ?
C15 H15 0.9500 . ?
C15 C16 1.3870(17) . ?
C16 H16 0.9500 . ?
C16 C17 1.4028(18) . ?
C17 C18 1.3958(18) . ?
C17 C20 1.4887(16) . ?
C18 H18 0.9500 . ?
C18 C19 1.3840(17) . ?
C19 H19 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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
C2 O2 C1 115.88(11) . . ?
C20 O4 C21 115.79(10) . . ?
C10 N1 C9 112.71(9) . . ?
C13 N1 C9 110.01(10) . . ?
C13 N1 C10 113.57(9) . . ?
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 O2 123.29(13) . . ?
O1 C2 C3 123.77(13) . . ?
O2 C2 C3 112.94(11) . . ?
C4 C3 C2 118.64(12) . . ?
C8 C3 C2 121.64(12) . . ?
C8 C3 C4 119.70(12) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.55(12) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.07(12) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C7 118.87(12) . . ?
C5 C6 C9 121.44(11) . . ?
C7 C6 C9 119.69(11) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 C6 121.56(12) . . ?
C8 C7 H7 119.2 . . ?
C3 C8 H8 120.4 . . ?
C7 C8 C3 119.20(12) . . ?
C7 C8 H8 120.4 . . ?
N1 C9 C6 111.28(10) . . ?
N1 C9 H9A 109.4 . . ?
N1 C9 H9B 109.4 . . ?
C6 C9 H9A 109.4 . . ?
C6 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
N1 C10 H10 106.4 . . ?
N1 C10 C11 112.23(10) . . ?
N1 C10 C12 115.66(10) . 2_677 ?
C11 C10 H10 106.4 . . ?
C11 C10 C12 109.19(10) . 2_677 ?
C12 C10 H10 106.4 2_677 . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 C10 110.68(10) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C10 C12 H12A 109.5 2_677 . ?
C10 C12 H12B 109.5 2_677 . ?
C11 C12 C10 110.65(9) . 2_677 ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
N1 C13 H13A 109.6 . . ?
N1 C13 H13B 109.6 . . ?
N1 C13 C14 110.06(10) . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
C15 C14 C13 120.74(11) . . ?
C15 C14 C19 119.23(11) . . ?
C19 C14 C13 120.02(11) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.32(12) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.19(11) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C20 121.17(11) . . ?
C18 C17 C16 119.94(11) . . ?
C18 C17 C20 118.86(11) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.52(12) . . ?
C19 C18 H18 120.2 . . ?
C14 C19 H19 119.6 . . ?
C18 C19 C14 120.78(11) . . ?
C18 C19 H19 119.6 . . ?
O3 C20 O4 124.10(11) . . ?
O3 C20 C17 124.82(11) . . ?
O4 C20 C17 111.07(11) . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
O1 C2 C3 C4 -7.5(2) . . . . ?
O1 C2 C3 C8 171.20(13) . . . . ?
O2 C2 C3 C4 173.34(11) . . . . ?
O2 C2 C3 C8 -7.95(17) . . . . ?
N1 C10 C11 C12 -172.43(9) . . . . ?
N1 C13 C14 C15 126.15(12) . . . . ?
N1 C13 C14 C19 -53.23(15) . . . . ?
C1 O2 C2 O1 0.9(2) . . . . ?
C1 O2 C2 C3 -179.97(11) . . . . ?
C2 C3 C4 C5 177.09(11) . . . . ?
C2 C3 C8 C7 -176.88(11) . . . . ?
C3 C4 C5 C6 -0.36(18) . . . . ?
C4 C3 C8 C7 1.81(19) . . . . ?
C4 C5 C6 C7 2.12(18) . . . . ?
C4 C5 C6 C9 -177.61(11) . . . . ?
C5 C6 C7 C8 -1.95(18) . . . . ?
C5 C6 C9 N1 115.51(13) . . . . ?
C6 C7 C8 C3 -0.03(19) . . . . ?
C7 C6 C9 N1 -64.21(14) . . . . ?
C8 C3 C4 C5 -1.64(19) . . . . ?
C9 N1 C10 C11 162.94(10) . . . . ?
C9 N1 C10 C12 -70.88(13) . . . 2_677 ?
C9 N1 C13 C14 -71.21(12) . . . . ?
C9 C6 C7 C8 177.78(11) . . . . ?
C10 N1 C9 C6 -69.80(12) . . . . ?
C10 N1 C13 C14 161.41(10) . . . . ?
C10 C11 C12 C10 -58.81(14) . . . 2_677 ?
C12 C10 C11 C12 57.96(13) 2_677 . . . ?
C13 N1 C9 C6 162.33(10) . . . . ?
C13 N1 C10 C11 -71.09(12) . . . . ?
C13 N1 C10 C12 55.09(14) . . . 2_677 ?
C13 C14 C15 C16 -178.57(11) . . . . ?
C13 C14 C19 C18 178.04(11) . . . . ?
C14 C15 C16 C17 0.4(2) . . . . ?
C15 C14 C19 C18 -1.36(19) . . . . ?
C15 C16 C17 C18 -1.18(19) . . . . ?
C15 C16 C17 C20 176.93(11) . . . . ?
C16 C17 C18 C19 0.65(18) . . . . ?
C16 C17 C20 O3 -162.90(13) . . . . ?
C16 C17 C20 O4 17.04(16) . . . . ?
C17 C18 C19 C14 0.62(19) . . . . ?
C18 C17 C20 O3 15.23(19) . . . . ?
C18 C17 C20 O4 -164.83(11) . . . . ?
C19 C14 C15 C16 0.82(19) . . . . ?
C20 C17 C18 C19 -177.50(11) . . . . ?
C21 O4 C20 O3 3.05(18) . . . . ?
C21 O4 C20 C17 -176.89(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Me4L3
_database_code_depnum_ccdc_archive 'CCDC 2042899'
loop_
_audit_author_name
_audit_author_address
'Stuart Batten'
;Monash University
Australia
;
_audit_update_record             
;
2020-11-06 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;
_audit_creation_date             2020-04-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H64 N2 O8, 2(C4 H9 N O)'
_chemical_formula_sum            'C74 H82 N4 O10'
_chemical_formula_weight         1187.43
_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 0.0033 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   6.3000(13)
_cell_length_b                   15.210(3)
_cell_length_c                   17.390(4)
_cell_angle_alpha                112.89(3)
_cell_angle_beta                 91.22(3)
_cell_angle_gamma                93.74(3)
_cell_volume                     1529.9(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6056
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.372
_cell_measurement_theta_min      1.273
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             634
_exptl_transmission_factor_min   0.5498
_exptl_transmission_factor_max   0.7458
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29115
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.273
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.970
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_measurement_device_type  'Dectris Eiger2 9M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4759
_reflns_number_total             6056
_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_data_collection       'AS QEGUI'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         6056
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.1015
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1367P)²+1.5412P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2749
_refine_ls_wR_factor_ref         0.2934
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O3A-C32
 1.32 with sigma of 0.02
 O3B-C32 = O4B-C32
 1.32 with sigma of 0.02
 O3A-O4A
 2.2 with sigma of 0.02
3. Others
 Fixed Sof: O3A(0.5) O4A(0.5) C21A(0.5) H21A(0.5) C22A(0.5) H22A(0.5)
 C27A(0.5) H27A(0.5) C28A(0.5) H28A(0.5) C30A(0.5) H30A(0.5) C31A(0.5)
 H31A(0.5) C33A(0.5) H33A(0.5) H33B(0.5) H33C(0.5) O3B(0.5) O4B(0.5) C21B(0.5)
 H21B(0.5) C22B(0.5) H22B(0.5) C27B(0.5) H27B(0.5) C28B(0.5) H28B(0.5)
 C30B(0.5) H30B(0.5) C31B(0.5) H31B(0.5) C33B(0.5) H33D(0.5) H33E(0.5)
 H33F(0.5) O5A(0.5) N2A(0.5) C34A(0.5) H34A(0.5) H34B(0.5) H34C(0.5) C35A(0.5)
 C36A(0.5) H36A(0.5) H36B(0.5) H36C(0.5) C37A(0.5) H37A(0.5) H37B(0.5)
 H37C(0.5) O5B(0.5) N2B(0.5) C34B(0.5) H34D(0.5) H34E(0.5) H34F(0.5) C35B(0.5)
 C36B(0.5) H36D(0.5) H36E(0.5) H36F(0.5) C37B(0.5) H37D(0.5) H37E(0.5) H37F(0.5)
4.a Ternary CH refined with riding coordinates:
 N1(H1), C16(H16)
4.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13), C14(H14),
 C24(H24), C25(H25), C21A(H21A), C22A(H22A), C27A(H27A), C28A(H28A), C30A(H30A),
  C31A(H31A), C21B(H21B), C22B(H22B), C27B(H27B), C28B(H28B), C30B(H30B),
 C31B(H31B)
4.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C33A(H33A,H33B,H33C), C33B(H33D,H33E,H33F), C34A(H34A,H34B,
 H34C), C36A(H36A,H36B,H36C), C37A(H37A,H37B,H37C), C34B(H34D,H34E,H34F),
 C36B(H36D,H36E,H36F), C37B(H37D,H37E,H37F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 1.6842(4) 0.07222(15) 0.78756(19) 0.0747(8) Uani 1 1 d . . . . .
O2 O 1.3409(5) 0.03224(17) 0.7858(3) 0.1017(12) Uani 1 1 d . . . . .
N1 N 1.1382(4) 0.80929(16) 0.91253(19) 0.0529(7) Uani 1 1 d . . . . .
H1 H 1.019007 0.762122 0.906999 0.063 Uiso 1 1 calc R U . . .
C1 C 1.7256(6) -0.0282(2) 0.7548(3) 0.0753(11) Uani 1 1 d . . . . .
H1A H 1.670912 -0.058599 0.697855 0.113 Uiso 1 1 calc R U . . .
H1B H 1.657014 -0.058774 0.787696 0.113 Uiso 1 1 calc R U . . .
H1C H 1.876355 -0.033654 0.757162 0.113 Uiso 1 1 calc R U . . .
C2 C 1.4835(5) 0.0923(2) 0.7983(2) 0.0551(8) Uani 1 1 d . . . . .
C3 C 1.4591(5) 0.19655(19) 0.8253(2) 0.0473(7) Uani 1 1 d . . . . .
C4 C 1.2668(6) 0.2312(2) 0.8474(4) 0.0890(15) Uani 1 1 d . . . . .
H4 H 1.150983 0.189609 0.846546 0.107 Uiso 1 1 calc R U . . .
C5 C 1.2406(6) 0.3278(2) 0.8711(3) 0.0827(14) Uani 1 1 d . . . . .
H5 H 1.106692 0.349395 0.885821 0.099 Uiso 1 1 calc R U . . .
C6 C 1.4038(4) 0.39243(17) 0.87382(16) 0.0365(6) Uani 1 1 d . . . . .
C7 C 1.5926(6) 0.3554(2) 0.8500(4) 0.114(2) Uani 1 1 d . . . . .
H7 H 1.708389 0.396440 0.849594 0.137 Uiso 1 1 calc R U . . .
C8 C 1.6205(6) 0.2592(2) 0.8261(4) 0.109(2) Uani 1 1 d . . . . .
H8 H 1.753639 0.237399 0.810288 0.130 Uiso 1 1 calc R U . . .
C9 C 1.3779(4) 0.49636(17) 0.90018(16) 0.0356(6) Uani 1 1 d . . . . .
C10 C 1.1843(5) 0.5341(2) 0.9253(3) 0.0644(10) Uani 1 1 d . . . . .
H10 H 1.067952 0.493551 0.926087 0.077 Uiso 1 1 calc R U . . .
C11 C 1.1612(5) 0.6310(2) 0.9493(3) 0.0703(11) Uani 1 1 d . . . . .
H11 H 1.030100 0.654315 0.966747 0.084 Uiso 1 1 calc R U . . .
C12 C 1.3274(4) 0.69349(18) 0.9478(2) 0.0473(7) Uani 1 1 d . . . . .
C13 C 1.5194(5) 0.6568(2) 0.9252(2) 0.0562(8) Uani 1 1 d . . . . .
H13 H 1.636415 0.697841 0.926121 0.067 Uiso 1 1 calc R U . . .
C14 C 1.5440(4) 0.55990(19) 0.9010(2) 0.0510(8) Uani 1 1 d . . . . .
H14 H 1.676406 0.537360 0.884878 0.061 Uiso 1 1 calc R U . . .
C15 C 1.2962(5) 0.7987(2) 0.9709(3) 0.0610(9) Uani 1 1 d . . . . .
H15A H 1.248384 0.826546 1.027365 0.073 Uiso 1 1 calc R U . . .
H15B H 1.430588 0.832574 0.968896 0.073 Uiso 1 1 calc R U . . .
C16 C 1.0473(4) 0.90368(19) 0.9426(3) 0.0570(9) Uani 1 1 d . . . . .
H16 H 0.953614 0.903098 0.896632 0.068 Uiso 1 1 calc R U . . .
C17 C 0.9068(5) 0.91797(19) 1.0159(3) 0.0597(9) Uani 1 1 d . . . . .
H17A H 0.993682 0.922820 1.064300 0.072 Uiso 1 1 calc R U . . .
H17B H 0.803607 0.863235 1.002037 0.072 Uiso 1 1 calc R U . . .
C18 C 0.7901(5) 1.0096(2) 1.0365(3) 0.0620(10) Uani 1 1 d . . . . .
H18A H 0.697782 1.003495 0.989087 0.074 Uiso 1 1 calc R U . . .
H18B H 0.702444 1.018619 1.083804 0.074 Uiso 1 1 calc R U . . .
C19 C 1.2195(5) 0.7829(2) 0.8292(3) 0.0645(10) Uani 1 1 d . . . . .
H19A H 1.305371 0.728917 0.817855 0.077 Uiso 1 1 calc R U . . .
H19B H 1.311178 0.836037 0.827983 0.077 Uiso 1 1 calc R U . . .
C20 C 1.0465(5) 0.7567(2) 0.7615(2) 0.0607(9) Uani 1 1 d . . . . .
C23 C 0.7304(7) 0.6998(3) 0.6295(2) 0.0702(11) Uani 1 1 d . . . . .
C24 C 0.9028(9) 0.7596(2) 0.6320(2) 0.0798(13) Uani 1 1 d . . . . .
H24 H 0.917428 0.781863 0.589494 0.096 Uiso 1 1 calc R U . . .
C25 C 1.0565(7) 0.7878(2) 0.6964(3) 0.0734(12) Uani 1 1 d . . . . .
H25 H 1.171395 0.829315 0.696226 0.088 Uiso 1 1 calc R U . . .
C26 C 0.5665(10) 0.6682(3) 0.5592(2) 0.0820(14) Uani 1 1 d . . . . .
C29 C 0.2599(13) 0.6107(3) 0.4257(3) 0.108(2) Uani 1 1 d . . . . .
C32 C 0.0945(15) 0.5791(3) 0.3530(3) 0.139(4) Uani 1 1 d D . . . .
O3A O -0.0094(12) 0.5199(7) 0.3477(4) 0.121(4) Uani 0.5 1 d D . P A 1
O4A O 0.0639(10) 0.6136(7) 0.3014(4) 0.097(2) Uani 0.5 1 d D . P A 1
C21A C 0.878(2) 0.6778(6) 0.7484(8) 0.057(2) Uani 0.5 1 d . . P B 1
H21A H 0.879229 0.646394 0.784829 0.068 Uiso 0.5 1 calc R U P B 1
C22A C 0.719(2) 0.6488(6) 0.6850(7) 0.056(2) Uani 0.5 1 d . . P B 1
H22A H 0.613365 0.600403 0.678504 0.067 Uiso 0.5 1 calc R U P B 1
C27A C 0.3878(18) 0.5933(7) 0.5431(6) 0.074(3) Uani 0.5 1 d . . P C 1
H27A H 0.373876 0.563774 0.580784 0.088 Uiso 0.5 1 calc R U P C 1
C28A C 0.2451(18) 0.5654(8) 0.4779(6) 0.076(2) Uani 0.5 1 d . . P C 1
H28A H 0.139835 0.516316 0.469344 0.092 Uiso 0.5 1 calc R U P C 1
C30A C 0.359(2) 0.6950(8) 0.4444(7) 0.102(3) Uani 0.5 1 d . . P C 1
H30A H 0.330122 0.732714 0.414906 0.122 Uiso 0.5 1 calc R U P C 1
C31A C 0.5118(18) 0.7257(7) 0.5107(7) 0.094(3) Uani 0.5 1 d . . P C 1
H31A H 0.583361 0.785838 0.525355 0.113 Uiso 0.5 1 calc R U P C 1
C33A C -0.1540(15) 0.4920(11) 0.2755(5) 0.113(5) Uani 0.5 1 d . . P A 1
H33A H -0.081946 0.456145 0.226324 0.170 Uiso 0.5 1 calc R U P A 1
H33B H -0.202912 0.548130 0.270653 0.170 Uiso 0.5 1 calc R U P A 1
H33C H -0.273509 0.453050 0.281536 0.170 Uiso 0.5 1 calc R U P A 1
O3B O -0.1171(13) 0.5440(5) 0.3722(5) 0.0900(19) Uani 0.5 1 d D . P A 2
O4B O 0.2122(18) 0.5769(5) 0.2816(4) 0.123(3) Uani 0.5 1 d D . P A 2
C21B C 0.864(2) 0.7193(9) 0.7700(8) 0.079(4) Uani 0.5 1 d . . P B 2
H21B H 0.834570 0.710581 0.818853 0.095 Uiso 0.5 1 calc R U P B 2
C22B C 0.714(2) 0.6924(9) 0.7048(8) 0.081(4) Uani 0.5 1 d . . P B 2
H22B H 0.584408 0.665677 0.713236 0.097 Uiso 0.5 1 calc R U P B 2
C27B C 0.391(2) 0.6419(9) 0.5688(5) 0.087(4) Uani 0.5 1 d . . P C 2
H27B H 0.357632 0.642507 0.620905 0.105 Uiso 0.5 1 calc R U P C 2
C28B C 0.230(2) 0.6093(7) 0.5028(5) 0.094(4) Uani 0.5 1 d . . P C 2
H28B H 0.097355 0.585897 0.512690 0.113 Uiso 0.5 1 calc R U P C 2
C30B C 0.490(3) 0.6407(7) 0.4167(4) 0.107(5) Uani 0.5 1 d . . P C 2
H30B H 0.531607 0.639095 0.365192 0.128 Uiso 0.5 1 calc R U P C 2
C31B C 0.6395(16) 0.6701(6) 0.4823(4) 0.080(3) Uani 0.5 1 d . . P C 2
H31B H 0.779282 0.690019 0.477098 0.096 Uiso 0.5 1 calc R U P C 2
C33B C -0.2925(18) 0.5196(8) 0.3094(7) 0.092(3) Uani 0.5 1 d . . P A 2
H33D H -0.260724 0.465327 0.260722 0.137 Uiso 0.5 1 calc R U P A 2
H33E H -0.311035 0.573054 0.294286 0.137 Uiso 0.5 1 calc R U P A 2
H33F H -0.420990 0.504174 0.331756 0.137 Uiso 0.5 1 calc R U P A 2
O5A O -0.1778(10) 0.9211(5) 0.5377(5) 0.0821(18) Uani 0.5 1 d . . P D 1
N2A N 0.0814(17) 0.8962(9) 0.4535(8) 0.107(3) Uani 0.5 1 d . . P D 1
C34A C 0.1827(18) 0.9697(9) 0.5995(7) 0.097(3) Uani 0.5 1 d . . P D 1
H34A H 0.284684 0.924077 0.595478 0.145 Uiso 0.5 1 calc R U P D 1
H34B H 0.112646 0.985477 0.651154 0.145 Uiso 0.5 1 calc R U P D 1
H34C H 0.254412 1.026618 0.597957 0.145 Uiso 0.5 1 calc R U P D 1
C35A C 0.0186(18) 0.9269(9) 0.5267(8) 0.093(3) Uani 0.5 1 d . . P D 1
C36A C 0.3128(17) 0.9257(11) 0.4338(10) 0.120(4) Uani 0.5 1 d . . P D 1
H36A H 0.318705 0.989956 0.436279 0.180 Uiso 0.5 1 calc R U P D 1
H36B H 0.345855 0.882874 0.378856 0.180 Uiso 0.5 1 calc R U P D 1
H36C H 0.414257 0.922064 0.474204 0.180 Uiso 0.5 1 calc R U P D 1
C37A C -0.076(2) 0.8551(10) 0.3798(7) 0.104(4) Uani 0.5 1 d . . P D 1
H37A H -0.217777 0.855480 0.399277 0.156 Uiso 0.5 1 calc R U P D 1
H37B H -0.046750 0.790553 0.346332 0.156 Uiso 0.5 1 calc R U P D 1
H37C H -0.064834 0.893094 0.346863 0.156 Uiso 0.5 1 calc R U P D 1
O5B O -0.1315(13) 0.8578(7) 0.4832(7) 0.109(3) Uani 0.5 1 d . . P E 2
N2B N 0.129(2) 0.8326(8) 0.4028(8) 0.123(4) Uani 0.5 1 d . . P E 2
C34B C 0.2358(17) 0.9007(8) 0.5482(7) 0.090(3) Uani 0.5 1 d . . P E 2
H34D H 0.297846 0.962353 0.553806 0.135 Uiso 0.5 1 calc R U P E 2
H34E H 0.346805 0.859549 0.545968 0.135 Uiso 0.5 1 calc R U P E 2
H34F H 0.151529 0.907620 0.595265 0.135 Uiso 0.5 1 calc R U P E 2
C35B C 0.104(4) 0.8599(11) 0.4732(13) 0.168(11) Uani 0.5 1 d . . P E 2
C36B C 0.3563(15) 0.8429(7) 0.3859(8) 0.094(3) Uani 0.5 1 d . . P E 2
H36D H 0.380321 0.895345 0.368632 0.141 Uiso 0.5 1 calc R U P E 2
H36E H 0.393898 0.784981 0.342346 0.141 Uiso 0.5 1 calc R U P E 2
H36F H 0.442370 0.855088 0.435746 0.141 Uiso 0.5 1 calc R U P E 2
C37B C -0.025(2) 0.7951(8) 0.3295(8) 0.100(4) Uani 0.5 1 d . . P E 2
H37D H -0.024467 0.839377 0.302488 0.150 Uiso 0.5 1 calc R U P E 2
H37E H -0.165127 0.787135 0.347673 0.150 Uiso 0.5 1 calc R U P E 2
H37F H 0.015175 0.734391 0.290960 0.150 Uiso 0.5 1 calc R U P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.452(3) . ?
O1 C2 1.320(4) . ?
O2 C2 1.192(4) . ?
N1 H1 0.9800 . ?
N1 C15 1.466(4) . ?
N1 C16 1.483(3) . ?
N1 C19 1.460(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.487(4) . ?
C3 C4 1.356(5) . ?
C3 C8 1.343(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.386(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.362(4) . ?
C6 C7 1.353(4) . ?
C6 C9 1.486(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.382(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.388(4) . ?
C9 C14 1.373(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.386(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.375(4) . ?
C12 C13 1.366(4) . ?
C12 C15 1.519(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.387(4) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16 0.9800 . ?
C16 C17 1.520(5) . ?
C16 C18 1.536(4) 2_777 ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.538(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.502(5) . ?
C20 C25 1.387(5) . ?
C20 C21A 1.494(12) . ?
C20 C21B 1.286(15) . ?
C23 C24 1.358(6) . ?
C23 C26 1.488(7) . ?
C23 C22A 1.455(12) . ?
C23 C22B 1.363(13) . ?
C24 H24 0.9300 . ?
C24 C25 1.379(6) . ?
C25 H25 0.9300 . ?
C26 C27A 1.488(11) . ?
C26 C31A 1.483(9) . ?
C26 C27B 1.189(16) . ?
C26 C31B 1.435(8) . ?
C29 C32 1.523(8) . ?
C29 C28A 1.338(10) . ?
C29 C30A 1.305(12) . ?
C29 C28B 1.367(12) . ?
C29 C30B 1.523(15) . ?
C32 O3A 1.051(10) . ?
C32 O4A 1.220(8) . ?
C32 O3B 1.495(11) . ?
C32 O4B 1.450(11) . ?
O3A C33A 1.439(11) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.39(2) . ?
C22A H22A 0.9300 . ?
C27A H27A 0.9300 . ?
C27A C28A 1.345(14) . ?
C28A H28A 0.9300 . ?
C30A H30A 0.9300 . ?
C30A C31A 1.395(14) . ?
C31A H31A 0.9300 . ?
C33A H33A 0.9600 . ?
C33A H33B 0.9600 . ?
C33A H33C 0.9600 . ?
O3B C33B 1.460(11) . ?
C21B H21B 0.9300 . ?
C21B C22B 1.37(2) . ?
C22B H22B 0.9300 . ?
C27B H27B 0.9300 . ?
C27B C28B 1.429(16) . ?
C28B H28B 0.9300 . ?
C30B H30B 0.9300 . ?
C30B C31B 1.372(14) . ?
C31B H31B 0.9300 . ?
C33B H33D 0.9600 . ?
C33B H33E 0.9600 . ?
C33B H33F 0.9600 . ?
O5A C35A 1.259(13) . ?
N2A C35A 1.256(17) . ?
N2A C36A 1.581(15) . ?
N2A C37A 1.503(17) . ?
C34A H34A 0.9600 . ?
C34A H34B 0.9600 . ?
C34A H34C 0.9600 . ?
C34A C35A 1.521(15) . ?
C36A H36A 0.9600 . ?
C36A H36B 0.9600 . ?
C36A H36C 0.9600 . ?
C37A H37A 0.9600 . ?
C37A H37B 0.9600 . ?
C37A H37C 0.9600 . ?
O5B C35B 1.50(3) . ?
N2B C35B 1.15(2) . ?
N2B C36B 1.480(17) . ?
N2B C37B 1.482(15) . ?
C34B H34D 0.9600 . ?
C34B H34E 0.9600 . ?
C34B H34F 0.9600 . ?
C34B C35B 1.426(18) . ?
C36B H36D 0.9600 . ?
C36B H36E 0.9600 . ?
C36B H36F 0.9600 . ?
C37B H37D 0.9600 . ?
C37B H37E 0.9600 . ?
C37B H37F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O1 C1 117.1(3) . . ?
C15 N1 H1 106.0 . . ?
C15 N1 C16 114.5(3) . . ?
C16 N1 H1 106.0 . . ?
C19 N1 H1 106.0 . . ?
C19 N1 C15 111.3(3) . . ?
C19 N1 C16 112.4(3) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 112.2(3) . . ?
O2 C2 O1 122.6(3) . . ?
O2 C2 C3 125.1(3) . . ?
C4 C3 C2 120.2(3) . . ?
C8 C3 C2 122.5(3) . . ?
C8 C3 C4 117.3(3) . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.8(3) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 118.8 . . ?
C6 C5 C4 122.5(3) . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C9 122.8(2) . . ?
C7 C6 C5 115.3(3) . . ?
C7 C6 C9 121.8(3) . . ?
C6 C7 H7 118.7 . . ?
C6 C7 C8 122.7(3) . . ?
C8 C7 H7 118.7 . . ?
C3 C8 C7 121.4(3) . . ?
C3 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C10 C9 C6 121.6(2) . . ?
C14 C9 C6 121.8(2) . . ?
C14 C9 C10 116.6(2) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.2(3) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.6(3) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C15 120.7(3) . . ?
C13 C12 C11 117.2(3) . . ?
C13 C12 C15 122.1(3) . . ?
C12 C13 H13 119.2 . . ?
C12 C13 C14 121.6(3) . . ?
C14 C13 H13 119.2 . . ?
C9 C14 C13 121.7(3) . . ?
C9 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
N1 C15 C12 110.0(2) . . ?
N1 C15 H15A 109.7 . . ?
N1 C15 H15B 109.7 . . ?
C12 C15 H15A 109.7 . . ?
C12 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
N1 C16 H16 106.3 . . ?
N1 C16 C17 112.0(3) . . ?
N1 C16 C18 115.3(2) . 2_777 ?
C17 C16 H16 106.3 . . ?
C17 C16 C18 110.1(3) . 2_777 ?
C18 C16 H16 106.3 2_777 . ?
C16 C17 H17A 109.6 . . ?
C16 C17 H17B 109.6 . . ?
C16 C17 C18 110.2(3) . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
C16 C18 C17 109.9(2) 2_777 . ?
C16 C18 H18A 109.7 2_777 . ?
C16 C18 H18B 109.7 2_777 . ?
C17 C18 H18A 109.7 . . ?
C17 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
N1 C19 H19A 108.9 . . ?
N1 C19 H19B 108.9 . . ?
N1 C19 C20 113.2(3) . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C25 C20 C19 122.7(3) . . ?
C25 C20 C21A 114.3(6) . . ?
C21A C20 C19 121.5(6) . . ?
C21B C20 C19 120.2(7) . . ?
C21B C20 C25 115.8(7) . . ?
C24 C23 C26 121.2(4) . . ?
C24 C23 C22A 121.5(6) . . ?
C24 C23 C22B 109.9(7) . . ?
C22A C23 C26 116.2(6) . . ?
C22B C23 C26 127.5(7) . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.3(3) . . ?
C25 C24 H24 119.3 . . ?
C20 C25 H25 118.7 . . ?
C24 C25 C20 122.6(4) . . ?
C24 C25 H25 118.7 . . ?
C27A C26 C23 126.3(5) . . ?
C31A C26 C23 124.3(6) . . ?
C31A C26 C27A 106.7(7) . . ?
C27B C26 C23 120.0(5) . . ?
C27B C26 C31B 124.8(7) . . ?
C31B C26 C23 115.2(6) . . ?
C32 C29 C30B 122.0(6) . . ?
C28A C29 C32 116.8(8) . . ?
C30A C29 C32 115.6(6) . . ?
C30A C29 C28A 124.4(7) . . ?
C28B C29 C32 126.1(9) . . ?
C28B C29 C30B 111.7(8) . . ?
O3A C32 C29 114.8(6) . . ?
O3A C32 O4A 115.9(8) . . ?
O4A C32 C29 129.3(7) . . ?
O3B C32 C29 113.8(5) . . ?
O4B C32 C29 105.2(7) . . ?
O4B C32 O3B 139.7(6) . . ?
C32 O3A C33A 111.3(9) . . ?
C20 C21A H21A 118.1 . . ?
C22A C21A C20 123.7(10) . . ?
C22A C21A H21A 118.1 . . ?
C23 C22A H22A 122.6 . . ?
C21A C22A C23 114.9(9) . . ?
C21A C22A H22A 122.6 . . ?
C26 C27A H27A 117.7 . . ?
C28A C27A C26 124.5(8) . . ?
C28A C27A H27A 117.7 . . ?
C29 C28A C27A 117.7(9) . . ?
C29 C28A H28A 121.1 . . ?
C27A C28A H28A 121.1 . . ?
C29 C30A H30A 121.6 . . ?
C29 C30A C31A 116.8(8) . . ?
C31A C30A H30A 121.6 . . ?
C26 C31A H31A 118.1 . . ?
C30A C31A C26 123.9(9) . . ?
C30A C31A H31A 118.1 . . ?
O3A C33A H33A 109.5 . . ?
O3A C33A H33B 109.5 . . ?
O3A C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C33B O3B C32 118.3(7) . . ?
C20 C21B H21B 121.0 . . ?
C20 C21B C22B 118.1(11) . . ?
C22B C21B H21B 121.0 . . ?
C23 C22B C21B 128.7(12) . . ?
C23 C22B H22B 115.6 . . ?
C21B C22B H22B 115.6 . . ?
C26 C27B H27B 119.0 . . ?
C26 C27B C28B 121.9(11) . . ?
C28B C27B H27B 119.0 . . ?
C29 C28B C27B 123.2(13) . . ?
C29 C28B H28B 118.4 . . ?
C27B C28B H28B 118.4 . . ?
C29 C30B H30B 118.9 . . ?
C31B C30B C29 122.2(7) . . ?
C31B C30B H30B 118.9 . . ?
C26 C31B H31B 122.0 . . ?
C30B C31B C26 115.9(10) . . ?
C30B C31B H31B 122.0 . . ?
O3B C33B H33D 109.5 . . ?
O3B C33B H33E 109.5 . . ?
O3B C33B H33F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C35A N2A C36A 121.5(12) . . ?
C35A N2A C37A 120.5(11) . . ?
C37A N2A C36A 115.6(11) . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C35A C34A H34A 109.5 . . ?
C35A C34A H34B 109.5 . . ?
C35A C34A H34C 109.5 . . ?
O5A C35A C34A 121.9(12) . . ?
N2A C35A O5A 119.2(12) . . ?
N2A C35A C34A 118.9(11) . . ?
N2A C36A H36A 109.5 . . ?
N2A C36A H36B 109.5 . . ?
N2A C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
N2A C37A H37A 109.5 . . ?
N2A C37A H37B 109.5 . . ?
N2A C37A H37C 109.5 . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C35B N2B C36B 111.5(17) . . ?
C35B N2B C37B 131(2) . . ?
C36B N2B C37B 117.0(11) . . ?
H34D C34B H34E 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C35B C34B H34D 109.5 . . ?
C35B C34B H34E 109.5 . . ?
C35B C34B H34F 109.5 . . ?
N2B C35B O5B 106.9(16) . . ?
N2B C35B C34B 136(3) . . ?
C34B C35B O5B 116.5(19) . . ?
N2B C36B H36D 109.5 . . ?
N2B C36B H36E 109.5 . . ?
N2B C36B H36F 109.5 . . ?
H36D C36B H36E 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
N2B C37B H37D 109.5 . . ?
N2B C37B H37E 109.5 . . ?
N2B C37B H37F 109.5 . . ?
H37D C37B H37E 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 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
O1 C2 C3 C4 -173.4(4) . . . . ?
O1 C2 C3 C8 9.2(6) . . . . ?
O2 C2 C3 C4 7.9(6) . . . . ?
O2 C2 C3 C8 -169.5(5) . . . . ?
N1 C16 C17 C18 -171.6(3) . . . . ?
N1 C19 C20 C25 136.8(3) . . . . ?
N1 C19 C20 C21A -57.8(6) . . . . ?
N1 C19 C20 C21B -30.0(8) . . . . ?
C1 O1 C2 O2 3.5(6) . . . . ?
C1 O1 C2 C3 -175.3(3) . . . . ?
C2 C3 C4 C5 -178.7(4) . . . . ?
C2 C3 C8 C7 178.7(5) . . . . ?
C3 C4 C5 C6 -0.1(8) . . . . ?
C4 C3 C8 C7 1.2(8) . . . . ?
C4 C5 C6 C7 1.3(7) . . . . ?
C4 C5 C6 C9 -179.3(4) . . . . ?
C5 C6 C7 C8 -1.3(8) . . . . ?
C5 C6 C9 C10 1.2(5) . . . . ?
C5 C6 C9 C14 -178.9(4) . . . . ?
C6 C7 C8 C3 0.0(10) . . . . ?
C6 C9 C10 C11 -179.6(3) . . . . ?
C6 C9 C14 C13 179.7(3) . . . . ?
C7 C6 C9 C10 -179.4(4) . . . . ?
C7 C6 C9 C14 0.5(5) . . . . ?
C8 C3 C4 C5 -1.2(8) . . . . ?
C9 C6 C7 C8 179.3(5) . . . . ?
C9 C10 C11 C12 1.1(7) . . . . ?
C10 C9 C14 C13 -0.4(5) . . . . ?
C10 C11 C12 C13 -2.8(6) . . . . ?
C10 C11 C12 C15 177.4(4) . . . . ?
C11 C12 C13 C14 2.9(6) . . . . ?
C11 C12 C15 N1 -61.8(5) . . . . ?
C12 C13 C14 C9 -1.4(6) . . . . ?
C13 C12 C15 N1 118.3(3) . . . . ?
C14 C9 C10 C11 0.5(5) . . . . ?
C15 N1 C16 C17 -68.6(3) . . . . ?
C15 N1 C16 C18 58.3(4) . . . 2_777 ?
C15 N1 C19 C20 158.4(2) . . . . ?
C15 C12 C13 C14 -177.3(3) . . . . ?
C16 N1 C15 C12 162.5(3) . . . . ?
C16 N1 C19 C20 -71.7(3) . . . . ?
C16 C17 C18 C16 -58.6(4) . . . 2_777 ?
C18 C16 C17 C18 58.7(4) 2_777 . . . ?
C19 N1 C15 C12 -68.7(3) . . . . ?
C19 N1 C16 C17 163.2(3) . . . . ?
C19 N1 C16 C18 -69.9(4) . . . 2_777 ?
C19 C20 C25 C24 176.5(3) . . . . ?
C19 C20 C21A C22A -177.7(8) . . . . ?
C19 C20 C21B C22B -177.0(10) . . . . ?
C20 C21A C22A C23 1.4(15) . . . . ?
C20 C21B C22B C23 0(2) . . . . ?
C23 C24 C25 C20 0.7(6) . . . . ?
C23 C26 C27A C28A -178.7(9) . . . . ?
C23 C26 C31A C30A 179.3(9) . . . . ?
C23 C26 C27B C28B -178.9(6) . . . . ?
C23 C26 C31B C30B 179.7(5) . . . . ?
C24 C23 C26 C27A 171.1(7) . . . . ?
C24 C23 C26 C31A -29.8(8) . . . . ?
C24 C23 C26 C27B -156.9(7) . . . . ?
C24 C23 C26 C31B 24.7(6) . . . . ?
C24 C23 C22A C21A 10.2(11) . . . . ?
C24 C23 C22B C21B -14.6(17) . . . . ?
C25 C20 C21A C22A -11.1(12) . . . . ?
C25 C20 C21B C22B 15.3(15) . . . . ?
C26 C23 C24 C25 -179.0(3) . . . . ?
C26 C23 C22A C21A 178.1(7) . . . . ?
C26 C23 C22B C21B 178.6(11) . . . . ?
C26 C27A C28A C29 -2.8(17) . . . . ?
C26 C27B C28B C29 -3.8(14) . . . . ?
C29 C32 O3A C33A -177.4(6) . . . . ?
C29 C32 O3B C33B 174.9(6) . . . . ?
C29 C30A C31A C26 0.7(17) . . . . ?
C29 C30B C31B C26 1.8(9) . . . . ?
C32 C29 C28A C27A -179.0(9) . . . . ?
C32 C29 C30A C31A -180.0(9) . . . . ?
C32 C29 C28B C27B -178.7(6) . . . . ?
C32 C29 C30B C31B 179.4(5) . . . . ?
O4A C32 O3A C33A 3.7(13) . . . . ?
C21A C20 C25 C24 10.1(7) . . . . ?
C22A C23 C24 C25 -11.7(7) . . . . ?
C22A C23 C26 C27A 3.2(10) . . . . ?
C22A C23 C26 C31A 162.3(8) . . . . ?
C27A C26 C31A C30A -18.1(13) . . . . ?
C28A C29 C32 O3A -5.0(12) . . . . ?
C28A C29 C32 O4A 173.7(9) . . . . ?
C28A C29 C30A C31A 20.7(17) . . . . ?
C30A C29 C32 O3A -165.9(10) . . . . ?
C30A C29 C32 O4A 12.8(14) . . . . ?
C30A C29 C28A C27A -20.0(16) . . . . ?
C31A C26 C27A C28A 19.3(14) . . . . ?
O4B C32 O3B C33B -21.0(12) . . . . ?
C21B C20 C25 C24 -16.2(8) . . . . ?
C22B C23 C24 C25 13.3(8) . . . . ?
C22B C23 C26 C27B 8.6(11) . . . . ?
C22B C23 C26 C31B -169.9(8) . . . . ?
C27B C26 C31B C30B 1.3(11) . . . . ?
C28B C29 C32 O3B 0.0(8) . . . . ?
C28B C29 C32 O4B -169.4(6) . . . . ?
C28B C29 C30B C31B -5.2(9) . . . . ?
C30B C29 C32 O3B 174.7(6) . . . . ?
C30B C29 C32 O4B 5.2(6) . . . . ?
C30B C29 C28B C27B 6.2(10) . . . . ?
C31B C26 C27B C28B -0.6(14) . . . . ?
C36A N2A C35A O5A 163.1(10) . . . . ?
C36A N2A C35A C34A -17.2(18) . . . . ?
C37A N2A C35A O5A 1.5(18) . . . . ?
C37A N2A C35A C34A -178.8(10) . . . . ?
C36B N2B C35B O5B 172.9(8) . . . . ?
C36B N2B C35B C34B 0(2) . . . . ?
C37B N2B C35B O5B -4(2) . . . . ?
C37B N2B C35B C34B -176.7(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_L2_DMF_H2O
_database_code_depnum_ccdc_archive 'CCDC 2042898'
loop_
_audit_author_name
_audit_author_address
'Stuart Batten'
;Monash University
Australia
;
_audit_update_record             
;
2020-11-06 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;
_audit_creation_date             2020-04-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H46 N2 O8, 8.5(H2 O), C3 H7 N O'
_chemical_formula_sum            'C49 H70 N3 O17.50'
_chemical_formula_weight         981.02
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C23 H23 N2 O8'
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   8.2759(2)
_cell_length_b                   11.7985(2)
_cell_length_c                   13.6442(3)
_cell_angle_alpha                85.640(2)
_cell_angle_beta                 75.452(2)
_cell_angle_gamma                86.886(2)
_cell_volume                     1284.96(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7805
_cell_measurement_temperature    122.99(10)
_cell_measurement_theta_max      75.0580
_cell_measurement_theta_min      3.7670
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             518
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   1.00000
_exptl_transmission_factor_min   0.74357
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15643
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.989
_diffrn_reflns_theta_min         3.760
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      122.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     37.00  68.00   0.50    0.26    --   47.70 -79.00 -60.00   62
  2  ω     45.00  92.00   0.50    0.26    --   47.70-125.00 -30.00   94
  3  ω     48.00  74.00   0.50    1.03    --  106.49 -79.00 -60.00   52
  4  ω     73.00 105.00   0.50    1.03    --  106.49 -94.00 -90.00   64
  5  ω     70.00 104.00   0.50    1.03    --  106.49 -94.00-180.00   68
  6  ω     34.00  66.00   0.50    1.03    --  106.49 -30.00 -90.00   64
  7  ω     36.00  64.00   0.50    1.03    --  106.49 -30.00-150.00   56
  8  ω     39.00  64.00   0.50    1.03    --  106.49 -30.00-180.00   50
  9  ω     33.00  64.00   0.50    1.03    --  106.49 -30.00-120.00   62
 10  ω     37.00  63.00   0.50    1.03    --  106.49 -30.00 -60.00   52
 11  ω     32.00  58.00   0.50    1.03    --  106.49 -30.00   0.00   52
 12  ω     33.00  66.00   0.50    1.03    --  106.49 -30.00  60.00   66
 13  ω     46.00  72.00   0.50    1.03    --  106.49 -45.00  90.00   52
 14  ω     33.00  58.00   0.50    1.03    --  106.49 -30.00 120.00   50
 15  ω     32.00  65.00   0.50    1.03    --  106.49 -30.00  90.00   66
 16  ω    105.00 178.00   0.50    1.03    --  106.49  30.00  30.00  146
 17  ω    102.00 178.00   0.50    1.03    --  106.49  30.00   0.00  152
 18  ω     83.00 162.00   0.50    1.03    --  106.49  79.00  63.00  158
 19  ω     62.00 117.00   0.50    0.26    --   47.70  79.00  63.00  110
 20  ω     44.00 104.00   0.50    1.03    --  106.49 -94.00 -30.00  120
 21  ω     68.00 105.00   0.50    1.03    --  106.49 -94.00  30.00   74
 22  ω     54.00 105.00   0.50    1.03    --  106.49 -94.00   0.00  102
 23  ω     35.00 103.00   0.50    1.03    --  106.49 -94.00 120.00  136
 24  ω     66.00  92.00   0.50    1.03    --  106.49 -94.00 150.00   52
 25  ω     34.00 105.00   0.50    1.03    --  106.49 -94.00  60.00  142
 26  ω     34.00  70.00   0.50    1.03    --  106.49 -94.00 -90.00   72
 27  ω     36.00  90.00   0.50    1.03    --  106.49 -94.00-150.00  108
 28  ω     35.00 101.00   0.50    1.03    --  106.49 -94.00-120.00  132
 29  ω    -51.00  11.00   0.50    0.26    --  -47.70  79.00  63.00  124
 30  ω    -60.00 -35.00   0.50    1.03    --  -86.25  79.00  63.00   50
 31  ω    -84.00 -23.00   0.50    0.26    --  -47.70 125.00 -30.00  122
 32  ω    -78.00 -51.00   0.50    1.03    --  -86.25  45.00-120.00   54
 33  ω   -121.00 -79.00   0.50    0.26    --  -47.70 -37.00 -30.00   84
 34  ω    -73.00 -42.00   0.50    0.26    --  -47.70 -37.00 -30.00   62
 35  ω   -108.00 -82.00   0.50    1.03    --  -86.25 -79.00 -60.00   52
 36  ω   -114.00 -27.00   0.50    0.26    --  -47.70 -79.00 -60.00  174
 37  ω   -118.00 -73.00   0.50    0.26    --  -47.70-125.00  30.00   90
 38  ω   -155.00-128.00   0.50    1.03    --  -86.25 -79.00 -60.00   54
 39  ω   -155.00-102.00   0.50    1.03    --  -86.25-125.00   0.00  106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0457630000
_diffrn_orient_matrix_UB_12      0.0609901000
_diffrn_orient_matrix_UB_13      0.0997333000
_diffrn_orient_matrix_UB_21      0.1850540000
_diffrn_orient_matrix_UB_22      -0.0064004000
_diffrn_orient_matrix_UB_23      0.0031788000
_diffrn_orient_matrix_UB_31      0.0263808000
_diffrn_orient_matrix_UB_32      0.1158036000
_diffrn_orient_matrix_UB_33      -0.0608868000
_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                4384
_reflns_number_total             5229
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.0003(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         5229
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0780
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1499P)²+0.9329P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2317
_refine_ls_wR_factor_ref         0.2445
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O2_$1-H3
 1.69 with sigma of 0.04
 H9A-O7_$1
 1.699 with sigma of 0.02
 H9B-O10
 1.982 with sigma of 0.02
 O13-H9A
 1.929 with sigma of 0.01
 H13C-O1_$2
 1.86 with sigma of 0.01
 H13D-O5
 2.59 with sigma of 0.01
3. Others
 Fixed Sof: O5(0.5) N2(0.5) C24(0.5) H24(0.5) C25(0.5) H25A(0.5) H25B(0.5)
 H25C(0.5) C26(0.5) H26A(0.5) H26C(0.5) H26B(0.5) O13(0.5) H13C(0.5) H13D(0.5)
 O7(0.5) O8(0.5) H8B(0.5) H8A(0.5) O9(0.5) H9A(0.5) H9B(0.5) O10(0.5) O11(0.5)
 O12(0.25)
4.a Free rotating group:
 O6(H6A,H6B), O13(H13C,H13D), O8(H8B,H8A), O9(H9A,H9B)
4.b Ternary CH refined with riding coordinates:
 N1(H1), C11(H11)
4.c Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B)
4.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3A), C5(H5), C6(H6), C8(H8), C9(H9), C16(H16), C17(H17), C19(H19),
  C20(H20), C21(H21), C22(H22), C24(H24)
4.e Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26C,H26B)
4.f Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_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
O1 O 1.0613(2) 1.21518(15) 0.30435(13) 0.0350(4) Uani 1 1 d . . . . .
O2 O 1.1582(2) 1.05605(17) 0.23186(14) 0.0407(5) Uani 1 1 d . . . . .
O3 O -0.1373(2) 0.15622(17) 0.76895(16) 0.0429(5) Uani 1 1 d . . . . .
H3 H -0.138858 0.087590 0.763426 0.064 Uiso 1 1 calc DR U . . .
O4 O 0.0822(3) 0.10402(18) 0.8272(2) 0.0545(6) Uani 1 1 d . . . . .
N1 N 0.3944(2) 0.84038(15) 0.87808(13) 0.0221(4) Uani 1 1 d . . . . .
H1 H 0.483999 0.783202 0.855870 0.027 Uiso 1 1 calc R U . . .
C1 C 1.0555(3) 1.1114(2) 0.30137(17) 0.0290(5) Uani 1 1 d . . . . .
C2 C 0.9342(3) 1.0442(2) 0.37966(17) 0.0294(5) Uani 1 1 d . . . . .
H2 H 0.933743 0.965913 0.375221 0.035 Uiso 1 1 calc R U . . .
C3 C 0.8269(3) 1.0914(2) 0.45543(18) 0.0287(5) Uani 1 1 d . . . . .
H3A H 0.830354 1.169915 0.456384 0.034 Uiso 1 1 calc R U . . .
C4 C 0.7028(3) 1.0351(2) 0.53837(16) 0.0269(5) Uani 1 1 d . . . . .
C5 C 0.5998(3) 1.1005(2) 0.61114(18) 0.0298(5) Uani 1 1 d . . . . .
H5 H 0.612170 1.178757 0.606588 0.036 Uiso 1 1 calc R U . . .
C6 C 0.4789(3) 1.0521(2) 0.69042(17) 0.0280(5) Uani 1 1 d . . . . .
H6 H 0.409376 1.097948 0.737159 0.034 Uiso 1 1 calc R U . . .
C7 C 0.4614(3) 0.93469(19) 0.70012(16) 0.0247(5) Uani 1 1 d . . . . .
C8 C 0.5640(3) 0.86846(19) 0.62732(17) 0.0269(5) Uani 1 1 d . . . . .
H8 H 0.552598 0.790103 0.632504 0.032 Uiso 1 1 calc R U . . .
C9 C 0.6830(3) 0.9175(2) 0.54725(17) 0.0271(5) Uani 1 1 d . . . . .
H9 H 0.750066 0.871937 0.499211 0.033 Uiso 1 1 calc R U . . .
C10 C 0.3302(3) 0.88151(19) 0.78598(16) 0.0243(5) Uani 1 1 d . . . . .
H10A H 0.285959 0.817584 0.761742 0.029 Uiso 1 1 calc R U . . .
H10B H 0.239040 0.936783 0.806487 0.029 Uiso 1 1 calc R U . . .
C11 C 0.4687(3) 0.93434(17) 0.92178(15) 0.0215(4) Uani 1 1 d . . . . .
H11 H 0.542416 0.976367 0.864697 0.026 Uiso 1 1 calc R U . . .
C12 C 0.3365(3) 1.01926(18) 0.97536(16) 0.0233(5) Uani 1 1 d . . . . .
H12A H 0.262931 0.981501 1.034069 0.028 Uiso 1 1 calc R U . . .
H12B H 0.269731 1.049957 0.929721 0.028 Uiso 1 1 calc R U . . .
C13 C 0.4236(3) 1.11604(18) 1.00887(16) 0.0242(5) Uani 1 1 d . . . . .
H13A H 0.492781 1.156288 0.949879 0.029 Uiso 1 1 calc R U . . .
H13B H 0.340750 1.169675 1.044665 0.029 Uiso 1 1 calc R U . . .
C14 C 0.2562(3) 0.78132(19) 0.95654(17) 0.0270(5) Uani 1 1 d . . . . .
H14A H 0.287857 0.771236 1.020548 0.032 Uiso 1 1 calc R U . . .
H14B H 0.155340 0.829421 0.966804 0.032 Uiso 1 1 calc R U . . .
C15 C 0.2202(3) 0.66727(19) 0.92610(16) 0.0270(5) Uani 1 1 d . . . . .
C16 C 0.3211(3) 0.5726(2) 0.9413(2) 0.0353(6) Uani 1 1 d . . . . .
H16 H 0.412120 0.581183 0.968215 0.042 Uiso 1 1 calc R U . . .
C17 C 0.2880(4) 0.4662(2) 0.9169(2) 0.0400(6) Uani 1 1 d . . . . .
H17 H 0.357733 0.404162 0.926938 0.048 Uiso 1 1 calc R U . . .
C18 C 0.1529(3) 0.4507(2) 0.87793(19) 0.0351(6) Uani 1 1 d . . . . .
C19 C 0.0495(3) 0.5448(2) 0.86330(19) 0.0350(6) Uani 1 1 d . . . . .
H19 H -0.042268 0.535484 0.837270 0.042 Uiso 1 1 calc R U . . .
C20 C 0.0829(3) 0.6531(2) 0.88756(18) 0.0312(5) Uani 1 1 d . . . . .
H20 H 0.013356 0.715228 0.877846 0.037 Uiso 1 1 calc R U . . .
C21 C 0.1238(3) 0.3340(2) 0.8560(2) 0.0367(6) Uani 1 1 d . . . . .
H21 H 0.200601 0.277892 0.868760 0.044 Uiso 1 1 calc R U . . .
C22 C 0.0015(4) 0.2998(2) 0.8204(2) 0.0378(6) Uani 1 1 d . . . . .
H22 H -0.076447 0.353231 0.804625 0.045 Uiso 1 1 calc R U . . .
C23 C -0.0146(3) 0.1774(2) 0.80486(17) 0.0297(5) Uani 1 1 d . . . . .
O6 O 0.6574(2) 0.68706(15) 0.81662(14) 0.0370(4) Uani 1 1 d G . . . .
H6A H 0.744516 0.720703 0.783335 0.055 Uiso 1 1 d G U . . .
H6B H 0.648641 0.633162 0.780481 0.055 Uiso 1 1 d G U . . .
O5 O 0.5680(7) 0.5189(4) 0.6926(3) 0.0460(10) Uani 0.5 1 d D . P A 1
N2 N 0.3442(6) 0.4903(4) 0.6280(3) 0.0375(10) Uani 0.5 1 d . . P A 1
C24 C 0.4344(9) 0.5491(6) 0.6744(5) 0.0427(13) Uani 0.5 1 d . . P A 1
H24 H 0.390721 0.620263 0.694771 0.051 Uiso 0.5 1 calc R U P A 1
C25 C 0.2059(10) 0.5434(4) 0.6094(4) 0.0509(19) Uani 0.5 1 d . . P A 1
H25A H 0.220630 0.557305 0.537477 0.076 Uiso 0.5 1 calc R U P A 1
H25B H 0.186557 0.614476 0.641101 0.076 Uiso 0.5 1 calc R U P A 1
H25C H 0.111803 0.496358 0.636246 0.076 Uiso 0.5 1 calc R U P A 1
C26 C 0.3899(6) 0.3691(4) 0.5995(3) 0.0255(9) Uani 0.5 1 d . . P A 1
H26A H 0.475413 0.338791 0.631403 0.038 Uiso 0.5 1 calc R U P A 1
H26C H 0.430283 0.367995 0.527209 0.038 Uiso 0.5 1 calc R U P A 1
H26B H 0.292997 0.323783 0.621935 0.038 Uiso 0.5 1 calc R U P A 1
O13 O 0.8959(6) 0.6674(4) 0.5411(3) 0.0532(11) Uani 0.5 1 d G . P B 1
H13C H 0.911030 0.708973 0.585950 0.080 Uiso 0.5 1 d DG U P B 1
H13D H 0.820467 0.622710 0.572955 0.080 Uiso 0.5 1 d DG U P B 1
O7 O 0.1786(6) 0.6635(4) 0.3804(4) 0.0541(11) Uani 0.5 1 d . . P C 2
O8 O 0.5855(6) 0.2993(4) 0.8043(4) 0.0553(11) Uani 0.5 1 d G . P D 2
H8B H 0.662708 0.248170 0.790597 0.083 Uiso 0.5 1 d G U P D 2
H8A H 0.609358 0.348819 0.754859 0.083 Uiso 0.5 1 d G U P D 2
O9 O 0.6785(10) 0.5283(5) 0.6812(5) 0.0754(17) Uani 0.5 1 d G . P E 2
H9A H 0.719761 0.464647 0.659520 0.113 Uiso 0.5 1 d DG U P E 2
H9B H 0.601770 0.544943 0.650656 0.113 Uiso 0.5 1 d DG U P E 2
O10 O 0.3700(10) 0.5868(6) 0.6407(6) 0.0818(18) Uani 0.5 1 d D . P F 2
O11 O 0.2427(11) 0.4470(9) 0.5949(5) 0.108(3) Uani 0.5 1 d . . P G 2
O12 O 0.8905(17) 0.6013(11) 0.4401(10) 0.081(4) Uani 0.25 1 d . . P H 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.232(3) . ?
O2 C1 1.295(3) . ?
O3 H3 0.8200 . ?
O3 C23 1.277(3) . ?
O4 C23 1.221(3) . ?
N1 H1 0.9800 . ?
N1 C10 1.521(3) . ?
N1 C11 1.523(2) . ?
N1 C14 1.516(3) . ?
C1 C2 1.482(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.319(3) . ?
C3 H3A 0.9300 . ?
C3 C4 1.467(3) . ?
C4 C5 1.389(3) . ?
C4 C9 1.398(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.393(3) . ?
C7 C8 1.393(3) . ?
C7 C10 1.506(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.387(3) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11 0.9800 . ?
C11 C12 1.525(3) . ?
C11 C13 1.524(3) 2_677 ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.539(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.504(3) . ?
C15 C16 1.392(4) . ?
C15 C20 1.389(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.382(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.380(4) . ?
C18 C19 1.397(4) . ?
C18 C21 1.476(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.403(3) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.320(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.494(3) . ?
O6 H6A 0.8501 . ?
O6 H6B 0.8506 . ?
O5 C24 1.222(10) . ?
N2 C24 1.341(8) . ?
N2 C25 1.346(9) . ?
N2 C26 1.513(6) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26C 0.9600 . ?
C26 H26B 0.9600 . ?
O13 H13C 0.8502 . ?
O13 H13D 0.8492 . ?
O8 H8B 0.8499 . ?
O8 H8A 0.8495 . ?
O9 H9A 0.8506 . ?
O9 H9B 0.8498 . ?
O11 O12 1.464(14) 2_666 ?

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
C23 O3 H3 109.5 . . ?
C10 N1 H1 107.3 . . ?
C10 N1 C11 113.17(16) . . ?
C11 N1 H1 107.3 . . ?
C14 N1 H1 107.3 . . ?
C14 N1 C10 109.29(16) . . ?
C14 N1 C11 112.30(15) . . ?
O1 C1 O2 121.6(2) . . ?
O1 C1 C2 121.2(2) . . ?
O2 C1 C2 117.2(2) . . ?
C1 C2 H2 118.8 . . ?
C3 C2 C1 122.3(2) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 H3A 116.0 . . ?
C2 C3 C4 127.9(2) . . ?
C4 C3 H3A 116.0 . . ?
C5 C4 C3 119.1(2) . . ?
C5 C4 C9 118.2(2) . . ?
C9 C4 C3 122.6(2) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.6(2) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.1(2) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C8 118.7(2) . . ?
C6 C7 C10 120.3(2) . . ?
C8 C7 C10 121.0(2) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.1(2) . . ?
C9 C8 H8 119.5 . . ?
C4 C9 H9 119.8 . . ?
C8 C9 C4 120.4(2) . . ?
C8 C9 H9 119.8 . . ?
N1 C10 H10A 108.8 . . ?
N1 C10 H10B 108.8 . . ?
C7 C10 N1 113.70(17) . . ?
C7 C10 H10A 108.8 . . ?
C7 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
N1 C11 H11 107.2 . . ?
N1 C11 C12 112.74(17) . . ?
N1 C11 C13 110.66(17) . 2_677 ?
C12 C11 H11 107.2 . . ?
C13 C11 H11 107.2 2_677 . ?
C13 C11 C12 111.51(17) 2_677 . ?
C11 C12 H12A 109.9 . . ?
C11 C12 H12B 109.9 . . ?
C11 C12 C13 109.05(18) . . ?
H12A C12 H12B 108.3 . . ?
C13 C12 H12A 109.9 . . ?
C13 C12 H12B 109.9 . . ?
C11 C13 C12 109.01(17) 2_677 . ?
C11 C13 H13A 109.9 2_677 . ?
C11 C13 H13B 109.9 2_677 . ?
C12 C13 H13A 109.9 . . ?
C12 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
N1 C14 H14A 109.0 . . ?
N1 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 N1 112.73(17) . . ?
C15 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
C16 C15 C14 119.6(2) . . ?
C20 C15 C14 121.3(2) . . ?
C20 C15 C16 119.0(2) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 120.9(2) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(3) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C19 118.9(2) . . ?
C17 C18 C21 117.5(3) . . ?
C19 C18 C21 123.6(2) . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.5(2) . . ?
C20 C19 H19 119.7 . . ?
C15 C20 C19 119.9(2) . . ?
C15 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C18 C21 H21 116.2 . . ?
C22 C21 C18 127.7(3) . . ?
C22 C21 H21 116.2 . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.6(3) . . ?
C23 C22 H22 119.2 . . ?
O3 C23 C22 115.1(2) . . ?
O4 C23 O3 123.5(2) . . ?
O4 C23 C22 121.4(2) . . ?
H6A O6 H6B 104.5 . . ?
C24 N2 C25 116.7(5) . . ?
C24 N2 C26 122.8(5) . . ?
C25 N2 C26 120.4(4) . . ?
O5 C24 N2 126.8(6) . . ?
O5 C24 H24 116.6 . . ?
N2 C24 H24 116.6 . . ?
N2 C25 H25A 109.5 . . ?
N2 C25 H25B 109.5 . . ?
N2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N2 C26 H26A 109.5 . . ?
N2 C26 H26C 109.5 . . ?
N2 C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26C C26 H26B 109.5 . . ?
H13C O13 H13D 104.5 . . ?
H8B O8 H8A 104.5 . . ?
H9A O9 H9B 104.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3 O2 0.82 1.71 2.521(3) 172.3 2_666 yes
N1 H1 O6 0.98 1.78 2.757(3) 175.7 . yes
O6 H6A O1 0.85 1.90 2.747(2) 173.0 2_776 yes
O6 H6B O9 0.85 1.87 2.698(6) 165.9 . yes
O13 H13C O1 0.85 1.87 2.715(5) 173.0 2_776 yes
O8 H8B O3 0.85 1.90 2.737(5) 167.8 1_655 yes
O8 H8A O7 0.85 2.21 2.794(7) 125.7 2_666 yes
O9 H9A O7 0.85 1.75 2.593(7) 174.3 2_666 yes
O9 H9B O10 0.85 1.99 2.786(12) 155.5 . yes

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
O1 C1 C2 C3 0.3(4) . . . . ?
O2 C1 C2 C3 178.2(2) . . . . ?
N1 C11 C12 C13 -175.24(16) . . . . ?
N1 C14 C15 C16 81.2(3) . . . . ?
N1 C14 C15 C20 -101.9(2) . . . . ?
C1 C2 C3 C4 -179.0(2) . . . . ?
C2 C3 C4 C5 -179.6(2) . . . . ?
C2 C3 C4 C9 0.1(4) . . . . ?
C3 C4 C5 C6 179.2(2) . . . . ?
C3 C4 C9 C8 179.8(2) . . . . ?
C4 C5 C6 C7 1.7(4) . . . . ?
C5 C4 C9 C8 -0.4(3) . . . . ?
C5 C6 C7 C8 -1.8(3) . . . . ?
C5 C6 C7 C10 -179.9(2) . . . . ?
C6 C7 C8 C9 0.8(3) . . . . ?
C6 C7 C10 N1 -94.5(2) . . . . ?
C7 C8 C9 C4 0.3(3) . . . . ?
C8 C7 C10 N1 87.5(2) . . . . ?
C9 C4 C5 C6 -0.6(4) . . . . ?
C10 N1 C11 C12 71.5(2) . . . . ?
C10 N1 C11 C13 -162.82(17) . . . 2_677 ?
C10 N1 C14 C15 72.1(2) . . . . ?
C10 C7 C8 C9 178.9(2) . . . . ?
C11 N1 C10 C7 58.0(2) . . . . ?
C11 N1 C14 C15 -161.49(19) . . . . ?
C11 C12 C13 C11 -58.0(2) . . . 2_677 ?
C13 C11 C12 C13 59.6(2) 2_677 . . . ?
C14 N1 C10 C7 -176.09(18) . . . . ?
C14 N1 C11 C12 -52.8(2) . . . . ?
C14 N1 C11 C13 72.9(2) . . . 2_677 ?
C14 C15 C16 C17 178.0(2) . . . . ?
C14 C15 C20 C19 -177.7(2) . . . . ?
C15 C16 C17 C18 -0.7(4) . . . . ?
C16 C15 C20 C19 -0.9(3) . . . . ?
C16 C17 C18 C19 0.0(4) . . . . ?
C16 C17 C18 C21 -178.7(2) . . . . ?
C17 C18 C19 C20 0.2(4) . . . . ?
C17 C18 C21 C22 178.8(3) . . . . ?
C18 C19 C20 C15 0.2(4) . . . . ?
C18 C21 C22 C23 -178.1(2) . . . . ?
C19 C18 C21 C22 0.1(4) . . . . ?
C20 C15 C16 C17 1.1(4) . . . . ?
C21 C18 C19 C20 178.8(2) . . . . ?
C21 C22 C23 O3 -179.2(2) . . . . ?
C21 C22 C23 O4 2.1(4) . . . . ?
C25 N2 C24 O5 -175.5(6) . . . . ?
C26 N2 C24 O5 6.1(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.960
_oxdiff_exptl_absorpt_empirical_full_min 0.574
####################################################################### 
# 
# 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_L2
_database_code_depnum_ccdc_archive 'CCDC 2042897'
loop_
_audit_author_name
_audit_author_address
'Stuart Batten'
;Monash University
Australia
;
_audit_update_record             
;
2020-11-06 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;
_audit_creation_date             2019-07-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H46 N2 O8'
_chemical_formula_sum            'C46 H46 N2 O8'
_chemical_formula_weight         754.85
_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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   7.6700(2)
_cell_length_b                   8.6982(3)
_cell_length_c                   16.1026(3)
_cell_angle_alpha                97.309(2)
_cell_angle_beta                 100.270(2)
_cell_angle_gamma                113.335(3)
_cell_volume                     947.06(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4038
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      76.6956
_cell_measurement_theta_min      5.6773
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   1.00000
_exptl_transmission_factor_min   0.88134
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10604
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.696
_diffrn_reflns_theta_min         5.677
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3038
_reflns_number_total             3815
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3815
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0645P)²+0.1894P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1331
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H) groups
2. Restrained distances
 O3-H3 = O1-H1
 0.82 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C3(H3A)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C4(H4A,H4B), C14(H14A,H14B)
3.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12), C16(H16), C17(H17),
 C19(H19), C20(H20), C21(H21), C22(H22)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.42827(18) 0.94751(16) 0.30759(9) 0.0403(3) Uani 1 1 d D . . . .
O2 O 0.69019(18) 1.08400(15) 0.42051(8) 0.0333(3) Uani 1 1 d . . . . .
O3 O 0.49415(17) 0.76261(15) 0.50507(8) 0.0346(3) Uani 1 1 d D . . . .
O4 O 0.7610(2) 0.91400(18) 0.61352(9) 0.0467(4) Uani 1 1 d . . . . .
N1 N 0.93662(19) 0.23739(16) 0.12183(8) 0.0248(3) Uani 1 1 d . . . . .
C1 C 0.8293(2) -0.1445(2) -0.05907(11) 0.0278(3) Uani 1 1 d . . . . .
H1A H 0.800483 -0.229966 -0.024016 0.033 Uiso 1 1 calc R . . . .
H1B H 0.734029 -0.194159 -0.114692 0.033 Uiso 1 1 calc R . . . .
C2 C 0.8119(2) 0.01403(19) -0.01438(11) 0.0280(4) Uani 1 1 d . . . . .
H2A H 0.831827 0.096391 -0.051164 0.034 Uiso 1 1 calc R . . . .
H2B H 0.681449 -0.019560 -0.005216 0.034 Uiso 1 1 calc R . . . .
C3 C 0.9642(2) 0.09649(19) 0.07222(10) 0.0244(3) Uani 1 1 d . . . . .
H3A H 0.940339 0.007529 0.106085 0.029 Uiso 1 1 calc R . . . .
C4 C 0.9908(2) 0.38923(19) 0.08379(10) 0.0278(3) Uani 1 1 d . . . . .
H4A H 0.947186 0.352508 0.021268 0.033 Uiso 1 1 calc R . . . .
H4B H 1.132542 0.452210 0.099200 0.033 Uiso 1 1 calc R . . . .
C5 C 0.9025(2) 0.50694(19) 0.11382(10) 0.0250(3) Uani 1 1 d . . . . .
C6 C 1.0164(2) 0.65814(19) 0.17594(11) 0.0280(3) Uani 1 1 d . . . . .
H6 H 1.151163 0.693554 0.193864 0.034 Uiso 1 1 calc R . . . .
C7 C 0.9331(2) 0.75654(19) 0.21143(11) 0.0279(3) Uani 1 1 d . . . . .
H7 H 1.011639 0.855492 0.253969 0.034 Uiso 1 1 calc R . . . .
C8 C 0.7320(2) 0.70869(19) 0.18400(10) 0.0261(3) Uani 1 1 d . . . . .
C9 C 0.6201(2) 0.5639(2) 0.11711(10) 0.0274(3) Uani 1 1 d . . . . .
H9 H 0.487749 0.534439 0.095075 0.033 Uiso 1 1 calc R . . . .
C10 C 0.7038(2) 0.46370(19) 0.08318(10) 0.0267(3) Uani 1 1 d . . . . .
H10 H 0.626401 0.366483 0.039459 0.032 Uiso 1 1 calc R . . . .
C11 C 0.6359(2) 0.7989(2) 0.22713(11) 0.0286(3) Uani 1 1 d . . . . .
H11 H 0.510123 0.779147 0.198272 0.034 Uiso 1 1 calc R . . . .
C12 C 0.7136(2) 0.9072(2) 0.30441(11) 0.0298(4) Uani 1 1 d . . . . .
H12 H 0.842404 0.934456 0.332528 0.036 Uiso 1 1 calc R . . . .
C13 C 0.6052(2) 0.9851(2) 0.34707(11) 0.0300(4) Uani 1 1 d . . . . .
C14 C 1.0372(2) 0.2802(2) 0.21366(10) 0.0294(4) Uani 1 1 d . . . . .
H14A H 1.172966 0.360423 0.221647 0.035 Uiso 1 1 calc R . . . .
H14B H 1.036512 0.176819 0.230470 0.035 Uiso 1 1 calc R . . . .
C15 C 0.9464(2) 0.3582(2) 0.27294(10) 0.0272(3) Uani 1 1 d . . . . .
C16 C 1.0651(3) 0.4849(2) 0.34690(11) 0.0317(4) Uani 1 1 d . . . . .
H16 H 1.199605 0.517517 0.360766 0.038 Uiso 1 1 calc R . . . .
H1 H 0.376(3) 0.998(3) 0.3361(13) 0.038 Uiso 1 1 d DR . . . .
H3 H 0.440(3) 0.819(2) 0.5308(13) 0.038 Uiso 1 1 d DR . . . .
C17 C 0.9865(2) 0.5629(2) 0.40007(10) 0.0316(4) Uani 1 1 d . . . . .
H17 H 1.068370 0.646732 0.449196 0.038 Uiso 1 1 calc R . . . .
C18 C 0.7849(2) 0.5165(2) 0.38030(10) 0.0277(3) Uani 1 1 d . . . . .
C19 C 0.6658(2) 0.3856(2) 0.30779(10) 0.0283(3) Uani 1 1 d . . . . .
H19 H 0.530920 0.351105 0.294452 0.034 Uiso 1 1 calc R . . . .
C20 C 0.7447(2) 0.3062(2) 0.25528(10) 0.0281(3) Uani 1 1 d . . . . .
H20 H 0.662364 0.217716 0.208021 0.034 Uiso 1 1 calc R . . . .
C21 C 0.6948(2) 0.6026(2) 0.43009(10) 0.0290(4) Uani 1 1 d . . . . .
H21 H 0.559913 0.564323 0.410563 0.035 Uiso 1 1 calc R . . . .
C22 C 0.7841(3) 0.7300(2) 0.50039(11) 0.0322(4) Uani 1 1 d . . . . .
H22 H 0.918382 0.770369 0.523297 0.039 Uiso 1 1 calc R . . . .
C23 C 0.6744(2) 0.8076(2) 0.54221(11) 0.0312(4) Uani 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
O1 C13 1.281(2) . ?
O1 H1 0.843(15) . ?
O2 C13 1.259(2) . ?
O3 H3 0.871(15) . ?
O3 C23 1.281(2) . ?
O4 C23 1.260(2) . ?
N1 C3 1.4836(16) . ?
N1 C4 1.468(2) . ?
N1 C14 1.465(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.5377(18) . ?
C1 C3 1.532(2) 2_755 ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.524(2) . ?
C3 H3A 0.9800 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.5104(19) . ?
C5 C6 1.392(2) . ?
C5 C10 1.392(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.381(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.397(2) . ?
C8 C9 1.397(2) . ?
C8 C11 1.464(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(2) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.335(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.468(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.5180(19) . ?
C15 C16 1.395(2) . ?
C15 C20 1.391(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.385(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.397(2) . ?
C18 C19 1.397(2) . ?
C18 C21 1.462(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.387(2) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.335(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.467(2) . ?

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
C13 O1 H1 112.3(15) . . ?
C23 O3 H3 114.1(15) . . ?
C4 N1 C3 112.39(11) . . ?
C14 N1 C3 111.84(12) . . ?
C14 N1 C4 111.92(12) . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C3 C1 H1A 109.5 2_755 . ?
C3 C1 H1B 109.5 2_755 . ?
C3 C1 C2 110.89(12) 2_755 . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 C1 110.22(13) . . ?
C3 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
N1 C3 C1 115.24(12) . 2_755 ?
N1 C3 C2 111.68(12) . . ?
N1 C3 H3A 106.4 . . ?
C1 C3 H3A 106.4 2_755 . ?
C2 C3 C1 110.19(12) . 2_755 ?
C2 C3 H3A 106.4 . . ?
N1 C4 H4A 109.1 . . ?
N1 C4 H4B 109.1 . . ?
N1 C4 C5 112.52(12) . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C6 C5 C4 120.63(14) . . ?
C6 C5 C10 118.24(13) . . ?
C10 C5 C4 121.07(13) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.21(15) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.55(14) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C9 118.15(13) . . ?
C7 C8 C11 121.73(14) . . ?
C9 C8 C11 119.99(14) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.88(14) . . ?
C10 C9 H9 119.6 . . ?
C5 C10 H10 119.7 . . ?
C9 C10 C5 120.69(13) . . ?
C9 C10 H10 119.7 . . ?
C8 C11 H11 117.2 . . ?
C12 C11 C8 125.55(16) . . ?
C12 C11 H11 117.2 . . ?
C11 C12 H12 118.5 . . ?
C11 C12 C13 123.08(16) . . ?
C13 C12 H12 118.5 . . ?
O1 C13 C12 117.97(14) . . ?
O2 C13 O1 123.60(14) . . ?
O2 C13 C12 118.42(15) . . ?
N1 C14 H14A 108.8 . . ?
N1 C14 H14B 108.8 . . ?
N1 C14 C15 113.92(13) . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
C16 C15 C14 120.21(14) . . ?
C20 C15 C14 121.34(14) . . ?
C20 C15 C16 118.45(14) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.30(15) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.35(15) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C21 123.00(14) . . ?
C19 C18 C17 118.16(14) . . ?
C19 C18 C21 118.81(15) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.30(15) . . ?
C20 C19 H19 119.3 . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.34(14) . . ?
C19 C20 H20 119.8 . . ?
C18 C21 H21 116.3 . . ?
C22 C21 C18 127.41(16) . . ?
C22 C21 H21 116.3 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.23(16) . . ?
C23 C22 H22 119.4 . . ?
O3 C23 C22 118.53(14) . . ?
O4 C23 O3 122.87(14) . . ?
O4 C23 C22 118.59(15) . . ?

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
N1 C4 C5 C6 103.21(17) . . . . ?
N1 C4 C5 C10 -73.89(19) . . . . ?
N1 C14 C15 C16 -144.75(16) . . . . ?
N1 C14 C15 C20 35.2(2) . . . . ?
C1 C2 C3 N1 -173.28(12) . . . . ?
C1 C2 C3 C1 57.30(19) . . . 2_755 ?
C3 N1 C4 C5 160.77(13) . . . . ?
C3 N1 C14 C15 -153.76(13) . . . . ?
C3 C1 C2 C3 -57.71(19) 2_755 . . . ?
C4 N1 C3 C1 55.53(18) . . . 2_755 ?
C4 N1 C3 C2 -71.20(16) . . . . ?
C4 N1 C14 C15 79.11(17) . . . . ?
C4 C5 C6 C7 -172.25(15) . . . . ?
C4 C5 C10 C9 173.74(15) . . . . ?
C5 C6 C7 C8 -1.7(3) . . . . ?
C6 C5 C10 C9 -3.4(2) . . . . ?
C6 C7 C8 C9 -3.0(2) . . . . ?
C6 C7 C8 C11 172.85(15) . . . . ?
C7 C8 C9 C10 4.5(2) . . . . ?
C7 C8 C11 C12 -14.5(3) . . . . ?
C8 C9 C10 C5 -1.3(2) . . . . ?
C8 C11 C12 C13 -175.78(15) . . . . ?
C9 C8 C11 C12 161.26(17) . . . . ?
C10 C5 C6 C7 4.9(2) . . . . ?
C11 C8 C9 C10 -171.44(15) . . . . ?
C11 C12 C13 O1 -0.4(3) . . . . ?
C11 C12 C13 O2 179.06(17) . . . . ?
C14 N1 C3 C1 -71.35(18) . . . 2_755 ?
C14 N1 C3 C2 161.92(13) . . . . ?
C14 N1 C4 C5 -72.39(16) . . . . ?
C14 C15 C16 C17 177.31(16) . . . . ?
C14 C15 C20 C19 -176.52(15) . . . . ?
C15 C16 C17 C18 -0.3(3) . . . . ?
C16 C15 C20 C19 3.4(3) . . . . ?
C16 C17 C18 C19 2.4(3) . . . . ?
C16 C17 C18 C21 -175.35(16) . . . . ?
C17 C18 C19 C20 -1.6(3) . . . . ?
C17 C18 C21 C22 -1.9(3) . . . . ?
C18 C19 C20 C15 -1.3(3) . . . . ?
C18 C21 C22 C23 178.16(16) . . . . ?
C19 C18 C21 C22 -179.62(18) . . . . ?
C20 C15 C16 C17 -2.6(3) . . . . ?
C21 C18 C19 C20 176.25(15) . . . . ?
C21 C22 C23 O3 -6.9(3) . . . . ?
C21 C22 C23 O4 172.33(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2cd
_database_code_depnum_ccdc_archive 'CCDC 2042902'
loop_
_audit_author_name
_audit_author_address
'Stuart Batten'
;Monash University
Australia
;
_audit_update_record             
;
2020-11-06 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;
_audit_creation_date             2020-09-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H46 Cd2 N2 O10, C4 H9 N O'
_chemical_formula_sum            'C50 H55 Cd2 N3 O11'
_chemical_formula_weight         1098.77
_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'
Cd Cd 0.1185 4.6533 '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'
O O 0.0492 0.0322 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   33.9304(5)
_cell_length_b                   12.9471(2)
_cell_length_c                   11.1617(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.1930(10)
_cell_angle_gamma                90
_cell_volume                     4902.28(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8603
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      75.6130
_cell_measurement_theta_min      5.1830
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.457
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_description       plate
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   1.00000
_exptl_transmission_factor_min   0.66108
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16216
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.637
_diffrn_reflns_theta_min         5.193
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4392
_reflns_number_total             4970
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.663
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4970
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0832P)²+3.2538P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1240
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O5-H5A = O5-H5B
 0.85 with sigma of 0.02
 H5A-H5B
 1.34 with sigma of 0.04
 Cd1-H5A \\sim Cd1-H5B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N2) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(N2) \\sim
Ueq, Uanis(C26) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of 0.001 and sigma
for terminal atoms of 0.0005
4. Others
 Fixed Sof: O6(0.5) N2(0.5) C24(0.5) H24A(0.5) H24B(0.5) H24C(0.5) C25(0.5)
 H25A(0.5) H25B(0.5) H25C(0.5) C26(0.5) C27(0.5) H27A(0.5) H27B(0.5) H27C(0.5)
5.a Ternary CH refined with riding coordinates:
 C12(H12)
5.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C13(H13A,H13B), C14(H14A,H14B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C16(H16), C17(H17), C19(H19),
 C20(H20), C21(H21), C22(H22)
5.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.500000 1.000000 0.500000 0.03797(13) Uani 1 2 d DS . P . .
Cd2 Cd 0.500000 0.79950(3) 0.750000 0.03927(13) Uani 1 2 d S T P . .
O1 O 0.93465(8) 0.2787(2) 0.6659(3) 0.0553(7) Uani 1 1 d . . . . .
O2 O 0.96264(7) 0.4320(2) 0.6527(2) 0.0443(6) Uani 1 1 d . . . . .
O3 O 0.52600(9) 0.7157(2) 0.5969(3) 0.0570(7) Uani 1 1 d . . . . .
O4 O 0.54299(9) 0.8744(2) 0.5466(3) 0.0618(8) Uani 1 1 d . . . . .
O5 O 0.46431(8) 0.9194(2) 0.3507(2) 0.0482(6) Uani 1 1 d D . . . .
H5A H 0.4736(13) 0.865(2) 0.322(4) 0.072 Uiso 1 1 d D U . . .
H5B H 0.4575(15) 0.958(2) 0.292(3) 0.072 Uiso 1 1 d D U . . .
N1 N 0.71791(9) 0.3990(2) 0.1633(3) 0.0437(7) Uani 1 1 d . . . . .
C1 C 0.54554(11) 0.7786(3) 0.5361(3) 0.0497(9) Uani 1 1 d . . . . .
C2 C 0.57372(12) 0.7375(3) 0.4486(4) 0.0539(9) Uani 1 1 d . . . . .
H2 H 0.586401 0.783980 0.398989 0.065 Uiso 1 1 calc R U . . .
C3 C 0.58179(11) 0.6383(3) 0.4373(3) 0.0475(8) Uani 1 1 d . . . . .
H3 H 0.569531 0.593892 0.490351 0.057 Uiso 1 1 calc R U . . .
C4 C 0.60792(11) 0.5905(3) 0.3505(3) 0.0468(8) Uani 1 1 d . . . . .
C5 C 0.60982(12) 0.4835(3) 0.3428(4) 0.0504(9) Uani 1 1 d . . . . .
H5 H 0.594994 0.443282 0.394214 0.060 Uiso 1 1 calc R U . . .
C6 C 0.63348(12) 0.4359(3) 0.2598(3) 0.0502(9) Uani 1 1 d . . . . .
H6 H 0.634239 0.364230 0.255610 0.060 Uiso 1 1 calc R U . . .
C7 C 0.65606(12) 0.4941(3) 0.1826(4) 0.0469(9) Uani 1 1 d . . . . .
C8 C 0.65399(12) 0.6011(3) 0.1896(4) 0.0525(9) Uani 1 1 d . . . . .
H8 H 0.668559 0.641195 0.137422 0.063 Uiso 1 1 calc R U . . .
C9 C 0.63054(13) 0.6486(3) 0.2731(4) 0.0546(9) Uani 1 1 d . . . . .
H9 H 0.629896 0.720352 0.277405 0.066 Uiso 1 1 calc R U . . .
C10 C 0.68355(12) 0.4415(3) 0.0973(3) 0.0487(8) Uani 1 1 d . . . . .
H10A H 0.669680 0.386198 0.055613 0.058 Uiso 1 1 calc R U . . .
H10B H 0.692323 0.490757 0.038079 0.058 Uiso 1 1 calc R U . . .
C11 C 0.71693(13) 0.2232(3) 0.0778(4) 0.0520(9) Uani 1 1 d . . . . .
H11A H 0.694275 0.236543 0.025661 0.062 Uiso 1 1 calc R U . . .
H11B H 0.707470 0.199147 0.154326 0.062 Uiso 1 1 calc R U . . .
C12 C 0.74042(11) 0.3215(3) 0.0956(3) 0.0434(8) Uani 1 1 d . . . . .
H12 H 0.763254 0.303174 0.146427 0.052 Uiso 1 1 calc R U . . .
C13 C 0.75679(13) 0.3599(3) -0.0217(3) 0.0499(9) Uani 1 1 d . . . . .
H13A H 0.772092 0.422175 -0.007449 0.060 Uiso 1 1 calc R U . . .
H13B H 0.735231 0.376771 -0.076701 0.060 Uiso 1 1 calc R U . . .
C14 C 0.74291(13) 0.4833(3) 0.2067(4) 0.0495(9) Uani 1 1 d . . . . .
H14A H 0.726928 0.532102 0.250218 0.059 Uiso 1 1 calc R U . . .
H14B H 0.753805 0.519167 0.138639 0.059 Uiso 1 1 calc R U . . .
C15 C 0.77624(11) 0.4462(3) 0.2875(3) 0.0460(8) Uani 1 1 d . . . . .
C16 C 0.76968(11) 0.3760(3) 0.3794(3) 0.0468(8) Uani 1 1 d . . . . .
H16 H 0.744473 0.349642 0.389568 0.056 Uiso 1 1 calc R U . . .
C17 C 0.79981(11) 0.3448(3) 0.4555(3) 0.0464(8) Uani 1 1 d . . . . .
H17 H 0.794925 0.296277 0.514745 0.056 Uiso 1 1 calc R U . . .
C18 C 0.83761(11) 0.3854(3) 0.4444(3) 0.0453(8) Uani 1 1 d . . . . .
C19 C 0.84433(12) 0.4541(3) 0.3513(4) 0.0506(9) Uani 1 1 d . . . . .
H19 H 0.869500 0.480759 0.341161 0.061 Uiso 1 1 calc R U . . .
C20 C 0.81409(12) 0.4834(3) 0.2736(4) 0.0497(9) Uani 1 1 d . . . . .
H20 H 0.819258 0.528704 0.211182 0.060 Uiso 1 1 calc R U . . .
C21 C 0.86954(11) 0.3525(3) 0.5270(3) 0.0467(8) Uani 1 1 d . . . . .
H21 H 0.867465 0.287960 0.562793 0.056 Uiso 1 1 calc R U . . .
C22 C 0.90113(11) 0.4091(3) 0.5536(3) 0.0477(8) Uani 1 1 d . . . . .
H22 H 0.902595 0.476010 0.523593 0.057 Uiso 1 1 calc R U . . .
C23 C 0.93401(10) 0.3696(3) 0.6290(3) 0.0449(8) Uani 1 1 d . . . . .
O6 O 0.49435(18) 0.7598(3) 0.2562(7) 0.0437(12) Uani 0.5 1 d . U P A -1
N2 N 0.5092(2) 0.5918(6) 0.2231(7) 0.0586(18) Uani 0.5 1 d . U P A -1
C24 C 0.5010(16) 0.4816(7) 0.254(6) 0.105(5) Uani 0.5 1 d . . P A -1
H24A H 0.495809 0.476482 0.338414 0.157 Uiso 0.5 1 calc R U P A -1
H24B H 0.523452 0.439975 0.235881 0.157 Uiso 0.5 1 calc R U P A -1
H24C H 0.478431 0.457774 0.208994 0.157 Uiso 0.5 1 calc R U P A -1
C25 C 0.5369(6) 0.6267(17) 0.1193(10) 0.062(6) Uani 0.5 1 d . . P A -1
H25A H 0.522769 0.623012 0.044075 0.093 Uiso 0.5 1 calc R U P A -1
H25B H 0.559459 0.581974 0.117288 0.093 Uiso 0.5 1 calc R U P A -1
H25C H 0.545461 0.696439 0.133351 0.093 Uiso 0.5 1 calc R U P A -1
C26 C 0.4913(2) 0.6668(7) 0.2830(7) 0.0502(18) Uani 0.5 1 d . U P A -1
C27 C 0.4672(7) 0.625(2) 0.3726(19) 0.100(10) Uani 0.5 1 d . . P A -1
H27A H 0.483519 0.591843 0.432676 0.149 Uiso 0.5 1 calc R U P A -1
H27B H 0.449559 0.574932 0.337313 0.149 Uiso 0.5 1 calc R U P A -1
H27C H 0.452289 0.679053 0.408695 0.149 Uiso 0.5 1 calc R U P A -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
Cd1 O2 2.319(2) 3_455 ?
Cd1 O2 2.319(2) 7_666 ?
Cd1 O4 2.239(3) 5_676 ?
Cd1 O4 2.239(3) . ?
Cd1 O5 2.291(3) 5_676 ?
Cd1 O5 2.291(3) . ?
Cd2 O1 2.405(3) 4_656 ?
Cd2 O1 2.405(3) 3_455 ?
Cd2 O2 2.382(3) 4_656 ?
Cd2 O2 2.382(3) 3_455 ?
Cd2 O3 2.222(3) 2_656 ?
Cd2 O3 2.222(3) . ?
O1 C23 1.247(5) . ?
O2 C23 1.287(5) . ?
O3 C1 1.257(5) . ?
O4 C1 1.249(5) . ?
O5 H5A 0.841(19) . ?
O5 H5B 0.851(19) . ?
N1 C10 1.472(5) . ?
N1 C12 1.477(4) . ?
N1 C14 1.459(5) . ?
C1 C2 1.480(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.319(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.464(5) . ?
C4 C5 1.390(6) . ?
C4 C9 1.390(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.383(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.386(6) . ?
C7 C8 1.389(6) . ?
C7 C10 1.509(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.383(6) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.512(6) . ?
C11 C13 1.540(5) 7_655 ?
C12 H12 0.9800 . ?
C12 C13 1.517(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.510(5) . ?
C15 C16 1.392(6) . ?
C15 C20 1.383(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.376(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.394(5) . ?
C18 C19 1.390(6) . ?
C18 C21 1.471(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.383(6) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.327(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.475(5) . ?
O6 C26 1.246(10) . ?
N2 C24 1.50(2) . ?
N2 C25 1.574(17) . ?
N2 C26 1.333(10) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.41(2) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd1 O2 180.00(10) 7_666 3_455 ?
O4 Cd1 O2 94.77(11) 5_676 3_455 ?
O4 Cd1 O2 94.77(11) . 7_666 ?
O4 Cd1 O2 85.23(11) . 3_455 ?
O4 Cd1 O2 85.23(11) 5_676 7_666 ?
O4 Cd1 O4 180.00(12) . 5_676 ?
O4 Cd1 O5 80.20(11) 5_676 . ?
O4 Cd1 O5 80.20(11) . 5_676 ?
O4 Cd1 O5 99.80(11) . . ?
O4 Cd1 O5 99.80(11) 5_676 5_676 ?
O5 Cd1 O2 94.20(9) . 3_455 ?
O5 Cd1 O2 85.80(9) . 7_666 ?
O5 Cd1 O2 94.20(9) 5_676 7_666 ?
O5 Cd1 O2 85.80(9) 5_676 3_455 ?
O5 Cd1 O5 180.0 . 5_676 ?
O1 Cd2 O1 167.15(14) 3_455 4_656 ?
O2 Cd2 O1 54.90(9) 4_656 4_656 ?
O2 Cd2 O1 54.90(9) 3_455 3_455 ?
O2 Cd2 O1 137.41(10) 3_455 4_656 ?
O2 Cd2 O1 137.41(10) 4_656 3_455 ?
O2 Cd2 O2 87.82(12) 4_656 3_455 ?
O3 Cd2 O1 91.30(11) . 3_455 ?
O3 Cd2 O1 82.42(11) . 4_656 ?
O3 Cd2 O1 91.30(11) 2_656 4_656 ?
O3 Cd2 O1 82.42(11) 2_656 3_455 ?
O3 Cd2 O2 102.54(10) 2_656 4_656 ?
O3 Cd2 O2 119.09(10) . 4_656 ?
O3 Cd2 O2 119.09(10) 2_656 3_455 ?
O3 Cd2 O2 102.54(10) . 3_455 ?
O3 Cd2 O3 121.57(17) . 2_656 ?
C23 O1 Cd2 91.9(2) . 3_545 ?
Cd1 O2 Cd2 108.34(10) 3_545 3_545 ?
C23 O2 Cd1 120.6(2) . 3_545 ?
C23 O2 Cd2 91.9(2) . 3_545 ?
C1 O3 Cd2 108.7(2) . . ?
C1 O4 Cd1 138.2(3) . . ?
Cd1 O5 H5A 118(3) . . ?
Cd1 O5 H5B 115(3) . . ?
H5A O5 H5B 108(4) . . ?
C10 N1 C12 114.2(3) . . ?
C14 N1 C10 109.6(3) . . ?
C14 N1 C12 112.0(3) . . ?
O3 C1 C2 118.6(4) . . ?
O4 C1 O3 123.6(4) . . ?
O4 C1 C2 117.8(4) . . ?
C1 C2 H2 118.3 . . ?
C3 C2 C1 123.5(4) . . ?
C3 C2 H2 118.3 . . ?
C2 C3 H3 116.4 . . ?
C2 C3 C4 127.2(4) . . ?
C4 C3 H3 116.4 . . ?
C5 C4 C3 119.5(4) . . ?
C9 C4 C3 122.2(4) . . ?
C9 C4 C5 118.3(4) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.9(4) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.7(4) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C8 118.5(4) . . ?
C6 C7 C10 120.2(4) . . ?
C8 C7 C10 121.2(4) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.8(4) . . ?
C9 C8 H8 119.6 . . ?
C4 C9 H9 119.6 . . ?
C8 C9 C4 120.8(4) . . ?
C8 C9 H9 119.6 . . ?
N1 C10 C7 110.3(3) . . ?
N1 C10 H10A 109.6 . . ?
N1 C10 H10B 109.6 . . ?
C7 C10 H10A 109.6 . . ?
C7 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
C12 C11 C13 109.5(3) . 7_655 ?
C13 C11 H11A 109.8 7_655 . ?
C13 C11 H11B 109.8 7_655 . ?
N1 C12 C11 111.2(3) . . ?
N1 C12 H12 106.2 . . ?
N1 C12 C13 114.9(3) . . ?
C11 C12 H12 106.2 . . ?
C11 C12 C13 111.3(3) . . ?
C13 C12 H12 106.2 . . ?
C11 C13 H13A 109.6 7_655 . ?
C11 C13 H13B 109.6 7_655 . ?
C12 C13 C11 110.4(3) . 7_655 ?
C12 C13 H13A 109.6 . . ?
C12 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
N1 C14 H14A 109.1 . . ?
N1 C14 H14B 109.1 . . ?
N1 C14 C15 112.6(3) . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C16 C15 C14 121.2(4) . . ?
C20 C15 C14 120.5(4) . . ?
C20 C15 C16 118.2(3) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.2(4) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.5(4) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C21 120.2(3) . . ?
C19 C18 C17 118.2(4) . . ?
C19 C18 C21 121.6(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.9(4) . . ?
C20 C19 H19 119.6 . . ?
C15 C20 H20 119.6 . . ?
C19 C20 C15 120.8(4) . . ?
C19 C20 H20 119.6 . . ?
C18 C21 H21 117.9 . . ?
C22 C21 C18 124.1(4) . . ?
C22 C21 H21 117.9 . . ?
C21 C22 H22 118.9 . . ?
C21 C22 C23 122.3(4) . . ?
C23 C22 H22 118.9 . . ?
O1 C23 Cd2 61.12(19) . 3_545 ?
O1 C23 O2 121.1(3) . . ?
O1 C23 C22 121.6(3) . . ?
O2 C23 Cd2 60.12(18) . 3_545 ?
O2 C23 C22 117.3(3) . . ?
C22 C23 Cd2 174.2(3) . 3_545 ?
C24 N2 C25 124(3) . . ?
C26 N2 C24 119(3) . . ?
C26 N2 C25 116.5(10) . . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24B 109.5 . . ?
N2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 H25A 109.5 . . ?
N2 C25 H25B 109.5 . . ?
N2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O6 C26 N2 122.8(7) . . ?
O6 C26 C27 126.5(14) . . ?
N2 C26 C27 110.6(13) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
Cd1 O2 C23 Cd2 112.7(2) 3_545 . . 3_545 ?
Cd1 O2 C23 O1 116.8(3) 3_545 . . . ?
Cd1 O2 C23 C22 -61.4(4) 3_545 . . . ?
Cd1 O4 C1 O3 -72.6(6) . . . . ?
Cd1 O4 C1 C2 108.5(4) . . . . ?
Cd2 O1 C23 O2 -4.0(4) 3_545 . . . ?
Cd2 O1 C23 C22 174.0(3) 3_545 . . . ?
Cd2 O2 C23 O1 4.1(4) 3_545 . . . ?
Cd2 O2 C23 C22 -174.1(3) 3_545 . . . ?
Cd2 O3 C1 O4 -14.3(5) . . . . ?
Cd2 O3 C1 C2 164.6(3) . . . . ?
O3 C1 C2 C3 -5.5(6) . . . . ?
O4 C1 C2 C3 173.4(4) . . . . ?
N1 C12 C13 C11 174.3(3) . . . 7_655 ?
N1 C14 C15 C16 -46.5(5) . . . . ?
N1 C14 C15 C20 135.0(4) . . . . ?
C1 C2 C3 C4 177.4(4) . . . . ?
C2 C3 C4 C5 -173.2(4) . . . . ?
C2 C3 C4 C9 5.5(6) . . . . ?
C3 C4 C5 C6 178.4(4) . . . . ?
C3 C4 C9 C8 -178.0(4) . . . . ?
C4 C5 C6 C7 0.4(6) . . . . ?
C5 C4 C9 C8 0.7(6) . . . . ?
C5 C6 C7 C8 -0.9(6) . . . . ?
C5 C6 C7 C10 176.4(4) . . . . ?
C6 C7 C8 C9 1.2(6) . . . . ?
C6 C7 C10 N1 -72.4(5) . . . . ?
C7 C8 C9 C4 -1.2(7) . . . . ?
C8 C7 C10 N1 104.9(4) . . . . ?
C9 C4 C5 C6 -0.3(6) . . . . ?
C10 N1 C12 C11 -68.7(4) . . . . ?
C10 N1 C12 C13 59.0(4) . . . . ?
C10 N1 C14 C15 173.3(3) . . . . ?
C10 C7 C8 C9 -176.0(4) . . . . ?
C11 C12 C13 C11 -58.2(5) . . . 7_655 ?
C12 N1 C10 C7 163.3(3) . . . . ?
C12 N1 C14 C15 -58.9(4) . . . . ?
C13 C11 C12 N1 -172.8(3) 7_655 . . . ?
C13 C11 C12 C13 57.7(5) 7_655 . . . ?
C14 N1 C10 C7 -70.1(4) . . . . ?
C14 N1 C12 C11 166.0(3) . . . . ?
C14 N1 C12 C13 -66.4(4) . . . . ?
C14 C15 C16 C17 -177.9(4) . . . . ?
C14 C15 C20 C19 176.5(4) . . . . ?
C15 C16 C17 C18 1.9(6) . . . . ?
C16 C15 C20 C19 -2.0(6) . . . . ?
C16 C17 C18 C19 -3.0(6) . . . . ?
C16 C17 C18 C21 179.3(4) . . . . ?
C17 C18 C19 C20 1.6(6) . . . . ?
C17 C18 C21 C22 -154.7(4) . . . . ?
C18 C19 C20 C15 0.9(6) . . . . ?
C18 C21 C22 C23 -174.8(3) . . . . ?
C19 C18 C21 C22 27.7(6) . . . . ?
C20 C15 C16 C17 0.7(6) . . . . ?
C21 C18 C19 C20 179.3(4) . . . . ?
C21 C22 C23 O1 4.2(6) . . . . ?
C21 C22 C23 O2 -177.7(3) . . . . ?
C24 N2 C26 O6 -174.6(19) . . . . ?
C24 N2 C26 C27 2(2) . . . . ?
C25 N2 C26 O6 3.4(14) . . . . ?
C25 N2 C26 C27 179.7(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 2042905'
loop_
_audit_author_name
_audit_author_address
'Stuart Batten'
;Monash University
Australia
;
_audit_update_record             
;
2020-11-06 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;
_audit_creation_date             2020-03-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H50 Cd2 N2 O8'
_chemical_formula_sum            'C62 H50 Cd2 N2 O8'
_chemical_formula_weight         1175.84
_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 0.0035 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8053 1.2285 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0065 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0116 0.0061 '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                   26.397(5)
_cell_length_b                   11.976(2)
_cell_length_c                   29.443(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.51(3)
_cell_angle_gamma                90
_cell_volume                     9228(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10066
_cell_measurement_theta_min      2.467
_cell_measurement_theta_max      29.125

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.846
_exptl_crystal_F_000             2384
_exptl_transmission_factor_min   0.2444
_exptl_transmission_factor_max   0.4344
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.494
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.95372
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_device_type  'Dectris Eiger 16M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58432
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.467
_diffrn_reflns_theta_max         29.125
_diffrn_reflns_theta_full        29.125
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             10066
_reflns_number_gt                5733
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'AS QEGUI'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.572
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         10066
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.1289
_refine_ls_R_factor_gt           0.1017
_refine_ls_restrained_S_all      1.081
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2892
_refine_ls_wR_factor_ref         0.3192
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C34-C31
 1.43 with sigma of 0.02
 C17-C20
 1.48 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.0005
Uanis(C34) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.0005
4.a Ternary CH refined with riding coordinates:
 C1(H1), C4(H4)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C21(H21A,
 H21B), C35(H35A,H35B), C49(H49A,H49B)
4.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C12(H12), C13(H13), C15(H15), C16(H16), C18(H18), C19(H19),
 C23(H23), C24(H24), C26(H26), C27(H27), C29(H29), C30(H30), C32(H32), C33(H33),
  C37(H37), C38(H38), C40(H40), C41(H41), C43(H43), C44(H44), C46(H46),
 C47(H47), C51(H51), C52(H52), C54(H54), C55(H55), C57(H57), C58(H58), C60(H60),
  C61(H61)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.22392(4) 0.52850(11) 0.21899(3) 0.1874(6) Uani 1 1 d . . . . .
Cd2 Cd 0.79707(3) 0.72255(6) 0.72422(2) 0.1254(4) Uani 1 1 d . . . . .
O1 O 0.2696(4) 0.6696(9) 0.2782(4) 0.201(3) Uani 1 1 d . U . . .
O2 O 0.2905(4) 0.8249(16) 0.3178(3) 0.251(6) Uani 1 1 d . . . . .
O3 O 0.7281(4) 0.6153(9) 0.7235(3) 0.213(4) Uani 1 1 d . U . . .
O4 O 0.6953(4) 0.7681(14) 0.6905(3) 0.259(7) Uani 1 1 d . . . . .
O5 O 0.3112(3) 0.7550(8) 1.1477(2) 0.162(3) Uani 1 1 d . . . . .
O6 O 0.2951(4) 0.5960(8) 1.1859(3) 0.161(3) Uani 1 1 d . . . . .
O7 O -0.1600(3) 0.5407(6) 0.7390(2) 0.141(2) Uani 1 1 d . . . . .
O8 O -0.1166(3) 0.7009(7) 0.7422(3) 0.156(2) Uani 1 1 d . . . . .
N1 N 0.3131(3) 0.3054(6) 0.6382(3) 0.122(2) Uani 1 1 d . . . . .
N2 N 0.2612(3) 0.2667(6) 0.8205(3) 0.123(2) Uani 1 1 d . . . . .
C1 C 0.2637(4) 0.2706(7) 0.7729(3) 0.126(3) Uani 1 1 d . . . . .
H1 H 0.228509 0.272304 0.757465 0.152 Uiso 1 1 calc R U . . .
C2 C 0.2911(4) 0.1694(8) 0.7524(3) 0.137(3) Uani 1 1 d . . . . .
H2A H 0.326974 0.168724 0.764933 0.164 Uiso 1 1 calc R U . . .
H2B H 0.275892 0.100031 0.760822 0.164 Uiso 1 1 calc R U . . .
C3 C 0.2861(4) 0.1787(7) 0.6993(3) 0.130(3) Uani 1 1 d . . . . .
H3A H 0.250307 0.178117 0.686503 0.156 Uiso 1 1 calc R U . . .
H3B H 0.302718 0.115490 0.686854 0.156 Uiso 1 1 calc R U . . .
C4 C 0.3116(4) 0.2893(7) 0.6863(4) 0.135(3) Uani 1 1 d . . . . .
H4 H 0.347216 0.285601 0.700544 0.162 Uiso 1 1 calc R U . . .
C5 C 0.2881(4) 0.3870(8) 0.7082(3) 0.136(3) Uani 1 1 d . . . . .
H5A H 0.305750 0.454661 0.701205 0.163 Uiso 1 1 calc R U . . .
H5B H 0.252688 0.394180 0.694757 0.163 Uiso 1 1 calc R U . . .
C6 C 0.2901(4) 0.3773(8) 0.7588(3) 0.132(3) Uani 1 1 d . . . . .
H6A H 0.273691 0.441898 0.770314 0.158 Uiso 1 1 calc R U . . .
H6B H 0.325558 0.376937 0.772655 0.158 Uiso 1 1 calc R U . . .
C7 C 0.2660(4) 0.2842(9) 0.6075(4) 0.148(3) Uani 1 1 d . . . . .
H7A H 0.237001 0.303647 0.623029 0.178 Uiso 1 1 calc R U . . .
H7B H 0.263729 0.205137 0.600370 0.178 Uiso 1 1 calc R U . . .
C8 C 0.2632(4) 0.3477(9) 0.5648(4) 0.132(3) Uani 1 1 d . . . . .
C9 C 0.2590(7) 0.2976(11) 0.5227(6) 0.201(6) Uani 1 1 d . . . . .
H9 H 0.256623 0.220173 0.520903 0.241 Uiso 1 1 calc R U . . .
C10 C 0.2583(6) 0.3592(12) 0.4826(4) 0.189(5) Uani 1 1 d . . . . .
H10 H 0.255610 0.321007 0.454851 0.226 Uiso 1 1 calc R U . . .
C11 C 0.2613(5) 0.4743(11) 0.4818(4) 0.152(4) Uani 1 1 d . . . . .
C12 C 0.2653(5) 0.5233(9) 0.5243(4) 0.156(4) Uani 1 1 d . . . . .
H12 H 0.267985 0.600554 0.526764 0.187 Uiso 1 1 calc R U . . .
C13 C 0.2655(5) 0.4582(10) 0.5643(3) 0.158(4) Uani 1 1 d . . . . .
H13 H 0.267293 0.495436 0.592144 0.190 Uiso 1 1 calc R U . . .
C14 C 0.2622(5) 0.5404(12) 0.4400(4) 0.154(4) Uani 1 1 d . . . . .
C15 C 0.2458(6) 0.4960(10) 0.3949(5) 0.177(5) Uani 1 1 d . . . . .
H15 H 0.232212 0.424252 0.392741 0.213 Uiso 1 1 calc R U . . .
C16 C 0.2490(6) 0.5513(14) 0.3561(4) 0.183(6) Uani 1 1 d . . . . .
H16 H 0.238019 0.517216 0.328140 0.219 Uiso 1 1 calc R U . . .
C17 C 0.2680(6) 0.6571(16) 0.3567(4) 0.174(5) Uani 1 1 d D . . . .
C18 C 0.2865(6) 0.7037(12) 0.3997(5) 0.196(6) Uani 1 1 d . . . . .
H18 H 0.302058 0.773498 0.401393 0.235 Uiso 1 1 calc R U . . .
C19 C 0.2814(6) 0.6448(13) 0.4392(4) 0.181(5) Uani 1 1 d . . . . .
H19 H 0.292002 0.679338 0.467135 0.217 Uiso 1 1 calc R U . . .
C20 C 0.2821(7) 0.7183(11) 0.3145(6) 0.188(8) Uani 1 1 d D . . . .
C21 C 0.3575(4) 0.2540(8) 0.6215(4) 0.130(3) Uani 1 1 d . . . . .
H21A H 0.351791 0.251210 0.588324 0.156 Uiso 1 1 calc R U . . .
H21B H 0.361053 0.177957 0.632776 0.156 Uiso 1 1 calc R U . . .
C22 C 0.4054(4) 0.3160(9) 0.6364(3) 0.125(3) Uani 1 1 d . . . . .
C23 C 0.4523(7) 0.2629(10) 0.6441(5) 0.174(5) Uani 1 1 d . . . . .
H23 H 0.453621 0.186323 0.639147 0.209 Uiso 1 1 calc R U . . .
C24 C 0.4968(5) 0.3184(11) 0.6588(5) 0.193(5) Uani 1 1 d . . . . .
H24 H 0.526745 0.277195 0.665523 0.231 Uiso 1 1 calc R U . . .
C25 C 0.4992(4) 0.4323(10) 0.6641(4) 0.146(3) Uani 1 1 d . . . . .
C26 C 0.4534(5) 0.4866(9) 0.6551(4) 0.161(4) Uani 1 1 d . . . . .
H26 H 0.452482 0.564028 0.657234 0.194 Uiso 1 1 calc R U . . .
C27 C 0.4071(4) 0.4267(10) 0.6427(4) 0.157(4) Uani 1 1 d . . . . .
H27 H 0.376600 0.466323 0.638793 0.188 Uiso 1 1 calc R U . . .
C28 C 0.5486(5) 0.4903(9) 0.6762(4) 0.145(3) Uani 1 1 d . . . . .
C29 C 0.5895(6) 0.4464(10) 0.7012(5) 0.188(5) Uani 1 1 d . . . . .
H29 H 0.587755 0.372820 0.710943 0.225 Uiso 1 1 calc R U . . .
C30 C 0.6341(5) 0.5046(14) 0.7134(5) 0.190(6) Uani 1 1 d . . . . .
H30 H 0.660112 0.468732 0.732207 0.228 Uiso 1 1 calc R U . . .
C31 C 0.6427(4) 0.6071(13) 0.7005(5) 0.164(4) Uani 1 1 d D . . . .
C32 C 0.5999(6) 0.6553(11) 0.6697(4) 0.171(4) Uani 1 1 d . . . . .
H32 H 0.603210 0.724651 0.656187 0.205 Uiso 1 1 calc R U . . .
C33 C 0.5549(4) 0.5962(13) 0.6612(4) 0.171(4) Uani 1 1 d . . . . .
H33 H 0.527176 0.630871 0.644154 0.206 Uiso 1 1 calc R U . . .
C34 C 0.6938(5) 0.6686(12) 0.7023(5) 0.160(4) Uani 1 1 d D U . . .
C35 C 0.2194(4) 0.2013(8) 0.8351(3) 0.133(3) Uani 1 1 d . . . . .
H35A H 0.224240 0.193754 0.868137 0.160 Uiso 1 1 calc R U . . .
H35B H 0.219188 0.127094 0.821800 0.160 Uiso 1 1 calc R U . . .
C36 C 0.1689(5) 0.2583(8) 0.8198(4) 0.141(3) Uani 1 1 d . . . . .
C37 C 0.1634(4) 0.3648(10) 0.8280(5) 0.165(4) Uani 1 1 d . . . . .
H37 H 0.190597 0.404797 0.843402 0.198 Uiso 1 1 calc R U . . .
C38 C 0.1174(5) 0.4186(9) 0.8139(5) 0.188(5) Uani 1 1 d . . . . .
H38 H 0.115166 0.494996 0.818907 0.225 Uiso 1 1 calc R U . . .
C39 C 0.0753(4) 0.3639(9) 0.7930(4) 0.143(3) Uani 1 1 d . . . . .
C40 C 0.0812(5) 0.2508(8) 0.7840(4) 0.148(4) Uani 1 1 d . . . . .
H40 H 0.054241 0.210060 0.768709 0.177 Uiso 1 1 calc R U . . .
C41 C 0.1257(5) 0.2018(9) 0.7974(4) 0.152(4) Uani 1 1 d . . . . .
H41 H 0.128591 0.125884 0.791702 0.182 Uiso 1 1 calc R U . . .
C42 C 0.0241(4) 0.4201(9) 0.7802(4) 0.137(3) Uani 1 1 d . . . . .
C43 C 0.0225(5) 0.5367(9) 0.7680(5) 0.166(4) Uani 1 1 d . . . . .
H43 H 0.052921 0.575498 0.767543 0.199 Uiso 1 1 calc R U . . .
C44 C -0.0220(6) 0.5903(10) 0.7574(4) 0.164(4) Uani 1 1 d . . . . .
H44 H -0.021636 0.666044 0.750410 0.197 Uiso 1 1 calc R U . . .
C45 C -0.0692(4) 0.5358(9) 0.7565(3) 0.135(3) Uani 1 1 d . . . . .
C46 C -0.0675(4) 0.4244(10) 0.7663(4) 0.144(3) Uani 1 1 d . . . . .
H46 H -0.098154 0.385699 0.765566 0.173 Uiso 1 1 calc R U . . .
C47 C -0.0225(5) 0.3670(9) 0.7774(4) 0.152(3) Uani 1 1 d . . . . .
H47 H -0.023460 0.290658 0.783035 0.183 Uiso 1 1 calc R U . . .
C48 C -0.1183(5) 0.5929(12) 0.7469(3) 0.138(3) Uani 1 1 d . . . . .
C49 C 0.3094(4) 0.2401(9) 0.8508(4) 0.142(3) Uani 1 1 d . . . . .
H49A H 0.338401 0.264184 0.836211 0.171 Uiso 1 1 calc R U . . .
H49B H 0.311976 0.160034 0.855427 0.171 Uiso 1 1 calc R U . . .
C50 C 0.3106(4) 0.2982(9) 0.8970(4) 0.130(3) Uani 1 1 d . . . . .
C51 C 0.3196(5) 0.2388(9) 0.9365(4) 0.144(4) Uani 1 1 d . . . . .
H51 H 0.325429 0.162255 0.935989 0.173 Uiso 1 1 calc R U . . .
C52 C 0.3198(5) 0.2960(9) 0.9781(4) 0.147(4) Uani 1 1 d . . . . .
H52 H 0.324515 0.255220 1.005241 0.176 Uiso 1 1 calc R U . . .
C53 C 0.3134(4) 0.4103(10) 0.9806(4) 0.140(3) Uani 1 1 d . . . . .
C54 C 0.3069(5) 0.4658(10) 0.9376(5) 0.162(4) Uani 1 1 d . . . . .
H54 H 0.304181 0.543243 0.936708 0.194 Uiso 1 1 calc R U . . .
C55 C 0.3046(4) 0.4082(10) 0.8980(3) 0.144(3) Uani 1 1 d . . . . .
H55 H 0.298619 0.446902 0.870473 0.173 Uiso 1 1 calc R U . . .
C56 C 0.3127(4) 0.4733(10) 1.0237(4) 0.144(3) Uani 1 1 d . . . . .
C57 C 0.2966(5) 0.4233(9) 1.0637(5) 0.157(4) Uani 1 1 d . . . . .
H57 H 0.286302 0.349024 1.061797 0.188 Uiso 1 1 calc R U . . .
C58 C 0.2953(5) 0.4748(9) 1.1023(4) 0.145(4) Uani 1 1 d . . . . .
H58 H 0.285427 0.437127 1.127343 0.175 Uiso 1 1 calc R U . . .
C59 C 0.3090(4) 0.5882(10) 1.1058(4) 0.143(3) Uani 1 1 d . . . . .
C60 C 0.3251(5) 0.6380(10) 1.0680(5) 0.165(4) Uani 1 1 d . . . . .
H60 H 0.335018 0.712529 1.070114 0.198 Uiso 1 1 calc R U . . .
C61 C 0.3273(5) 0.5845(10) 1.0285(4) 0.154(4) Uani 1 1 d . . . . .
H61 H 0.338572 0.622029 1.004048 0.185 Uiso 1 1 calc R U . . .
C62 C 0.3017(5) 0.6419(12) 1.1529(6) 0.170(5) Uani 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
Cd1 O1 2.608(12) . ?
Cd1 O2 2.675(16) 2_545 ?
Cd1 O3 2.623(12) 3_666 ?
Cd1 O6 2.370(10) 1_554 ?
Cd1 O7 2.369(8) 3_566 ?
Cd2 O1 2.241(10) 4_676 ?
Cd2 O3 2.226(11) . ?
Cd2 O5 2.346(7) 4_675 ?
Cd2 O6 2.446(9) 4_675 ?
Cd2 O7 2.467(7) 1_655 ?
Cd2 O8 2.286(8) 1_655 ?
O1 C20 1.224(15) . ?
O2 C20 1.297(18) . ?
O3 C34 1.212(14) . ?
O4 C34 1.242(17) . ?
O5 C62 1.390(16) . ?
O6 C62 1.148(19) . ?
O7 C48 1.261(14) . ?
O8 C48 1.302(14) . ?
N1 C4 1.437(11) . ?
N1 C7 1.460(12) . ?
N1 C21 1.463(12) . ?
N2 C1 1.415(11) . ?
N2 C35 1.462(12) . ?
N2 C49 1.489(12) . ?
C1 H1 0.9800 . ?
C1 C2 1.572(13) . ?
C1 C6 1.538(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.555(13) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.556(13) . ?
C4 H4 0.9800 . ?
C4 C5 1.507(13) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.488(12) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.463(13) . ?
C8 C9 1.367(16) . ?
C8 C13 1.326(13) . ?
C9 H9 0.9300 . ?
C9 C10 1.392(16) . ?
C10 H10 0.9300 . ?
C10 C11 1.381(15) . ?
C11 C12 1.374(13) . ?
C11 C14 1.466(16) . ?
C12 H12 0.9300 . ?
C12 C13 1.411(14) . ?
C13 H13 0.9300 . ?
C14 C15 1.444(15) . ?
C14 C19 1.351(16) . ?
C15 H15 0.9300 . ?
C15 C16 1.333(16) . ?
C16 H16 0.9300 . ?
C16 C17 1.361(19) . ?
C17 C18 1.410(18) . ?
C17 C20 1.530(15) . ?
C18 H18 0.9300 . ?
C18 C19 1.382(17) . ?
C19 H19 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.483(14) . ?
C22 C23 1.383(16) . ?
C22 C27 1.339(14) . ?
C23 H23 0.9300 . ?
C23 C24 1.371(17) . ?
C24 H24 0.9300 . ?
C24 C25 1.373(15) . ?
C25 C26 1.368(14) . ?
C25 C28 1.479(15) . ?
C26 H26 0.9300 . ?
C26 C27 1.422(15) . ?
C27 H27 0.9300 . ?
C28 C29 1.334(15) . ?
C28 C33 1.360(16) . ?
C29 H29 0.9300 . ?
C29 C30 1.375(17) . ?
C30 H30 0.9300 . ?
C30 C31 1.314(18) . ?
C31 C32 1.470(17) . ?
C31 C34 1.532(14) . ?
C32 H32 0.9300 . ?
C32 C33 1.377(16) . ?
C33 H33 0.9300 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.511(14) . ?
C36 C37 1.310(14) . ?
C36 C41 1.414(15) . ?
C37 H37 0.9300 . ?
C37 C38 1.390(15) . ?
C38 H38 0.9300 . ?
C38 C39 1.365(15) . ?
C39 C40 1.392(14) . ?
C39 C42 1.514(14) . ?
C40 H40 0.9300 . ?
C40 C41 1.325(15) . ?
C41 H41 0.9300 . ?
C42 C43 1.441(14) . ?
C42 C47 1.376(14) . ?
C43 H43 0.9300 . ?
C43 C44 1.339(15) . ?
C44 H44 0.9300 . ?
C44 C45 1.403(14) . ?
C45 C46 1.364(14) . ?
C45 C48 1.460(14) . ?
C46 H46 0.9300 . ?
C46 C47 1.376(14) . ?
C47 H47 0.9300 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.523(13) . ?
C50 C51 1.358(13) . ?
C50 C55 1.327(13) . ?
C51 H51 0.9300 . ?
C51 C52 1.404(13) . ?
C52 H52 0.9300 . ?
C52 C53 1.382(14) . ?
C53 C54 1.421(14) . ?
C53 C56 1.478(14) . ?
C54 H54 0.9300 . ?
C54 C55 1.349(13) . ?
C55 H55 0.9300 . ?
C56 C57 1.435(14) . ?
C56 C61 1.388(15) . ?
C57 H57 0.9300 . ?
C57 C58 1.297(13) . ?
C58 H58 0.9300 . ?
C58 C59 1.406(14) . ?
C59 C60 1.378(14) . ?
C59 C62 1.564(18) . ?
C60 H60 0.9300 . ?
C60 C61 1.335(14) . ?
C61 H61 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O2 152.9(4) . 2_545 ?
O1 Cd1 O3 81.5(3) . 3_666 ?
O3 Cd1 O2 72.2(4) 3_666 2_545 ?
O6 Cd1 O1 74.4(3) 1_554 . ?
O6 Cd1 O2 102.9(3) 1_554 2_545 ?
O6 Cd1 O3 98.5(3) 1_554 3_666 ?
O7 Cd1 O1 100.1(3) 3_566 . ?
O7 Cd1 O2 79.6(3) 3_566 2_545 ?
O7 Cd1 O3 75.5(3) 3_566 3_666 ?
O7 Cd1 O6 172.6(3) 3_566 1_554 ?
O1 Cd2 O5 136.2(4) 4_676 4_675 ?
O1 Cd2 O6 80.0(4) 4_676 4_675 ?
O1 Cd2 O7 124.6(3) 4_676 1_655 ?
O1 Cd2 O8 107.8(3) 4_676 1_655 ?
O3 Cd2 O1 90.0(4) . 4_676 ?
O3 Cd2 O5 106.9(3) . 4_675 ?
O3 Cd2 O6 122.7(4) . 4_675 ?
O3 Cd2 O7 81.3(4) . 1_655 ?
O3 Cd2 O8 136.6(4) . 1_655 ?
O5 Cd2 O6 56.8(3) 4_675 4_675 ?
O5 Cd2 O7 98.2(3) 4_675 1_655 ?
O6 Cd2 O7 147.9(3) 4_675 1_655 ?
O8 Cd2 O5 87.5(3) 1_655 4_675 ?
O8 Cd2 O6 99.7(3) 1_655 4_675 ?
O8 Cd2 O7 55.8(3) 1_655 1_655 ?
Cd2 O1 Cd1 93.6(4) 4_575 . ?
C20 O1 Cd1 160.2(11) . . ?
C20 O1 Cd2 105.6(10) . 4_575 ?
Cd2 O3 Cd1 92.7(4) . 3_666 ?
C34 O3 Cd1 160.8(10) . 3_666 ?
C34 O3 Cd2 104.8(10) . . ?
C34 O4 Cd1 144.1(9) . 4_676 ?
C62 O5 Cd2 87.2(8) . 4_576 ?
Cd1 O6 Cd2 94.8(3) 1_556 4_576 ?
C62 O6 Cd1 136.6(10) . 1_556 ?
C62 O6 Cd2 88.2(8) . 4_576 ?
Cd1 O7 Cd2 93.4(3) 3_566 1_455 ?
C48 O7 Cd1 137.8(7) . 3_566 ?
C48 O7 Cd2 88.0(6) . 1_455 ?
C48 O8 Cd2 95.2(7) . 1_455 ?
C4 N1 C7 117.1(8) . . ?
C4 N1 C21 113.6(8) . . ?
C7 N1 C21 112.0(8) . . ?
C1 N2 C35 116.3(8) . . ?
C1 N2 C49 116.9(8) . . ?
C35 N2 C49 109.2(8) . . ?
N2 C1 H1 107.1 . . ?
N2 C1 C2 116.1(8) . . ?
N2 C1 C6 112.2(8) . . ?
C2 C1 H1 107.1 . . ?
C6 C1 H1 107.1 . . ?
C6 C1 C2 106.8(8) . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 C1 110.4(7) . . ?
C3 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
C2 C3 H3A 109.9 . . ?
C2 C3 H3B 109.9 . . ?
C2 C3 C4 108.9(7) . . ?
H3A C3 H3B 108.3 . . ?
C4 C3 H3A 109.9 . . ?
C4 C3 H3B 109.9 . . ?
N1 C4 C3 115.1(8) . . ?
N1 C4 H4 106.2 . . ?
N1 C4 C5 112.6(8) . . ?
C3 C4 H4 106.2 . . ?
C5 C4 C3 110.0(9) . . ?
C5 C4 H4 106.2 . . ?
C4 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 C4 113.8(8) . . ?
C6 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
C1 C6 H6A 109.2 . . ?
C1 C6 H6B 109.2 . . ?
C5 C6 C1 112.1(8) . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
N1 C7 H7A 109.1 . . ?
N1 C7 H7B 109.1 . . ?
N1 C7 C8 112.6(9) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C9 C8 C7 122.6(11) . . ?
C13 C8 C7 122.1(11) . . ?
C13 C8 C9 115.2(10) . . ?
C8 C9 H9 119.1 . . ?
C8 C9 C10 121.8(11) . . ?
C10 C9 H9 119.1 . . ?
C9 C10 H10 118.3 . . ?
C11 C10 C9 123.3(11) . . ?
C11 C10 H10 118.3 . . ?
C10 C11 C14 124.1(11) . . ?
C12 C11 C10 114.1(11) . . ?
C12 C11 C14 121.8(12) . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 121.0(10) . . ?
C13 C12 H12 119.5 . . ?
C8 C13 C12 124.5(10) . . ?
C8 C13 H13 117.8 . . ?
C12 C13 H13 117.8 . . ?
C15 C14 C11 122.5(13) . . ?
C19 C14 C11 124.1(11) . . ?
C19 C14 C15 113.2(11) . . ?
C14 C15 H15 118.0 . . ?
C16 C15 C14 124.1(12) . . ?
C16 C15 H15 118.0 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.0(13) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C18 117.7(12) . . ?
C16 C17 C20 124.3(14) . . ?
C18 C17 C20 116.5(17) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.6(14) . . ?
C19 C18 H18 120.2 . . ?
C14 C19 C18 124.3(12) . . ?
C14 C19 H19 117.8 . . ?
C18 C19 H19 117.8 . . ?
O1 C20 O2 123.9(14) . . ?
O1 C20 C17 114.5(14) . . ?
O2 C20 C17 117.9(15) . . ?
N1 C21 H21A 109.1 . . ?
N1 C21 H21B 109.1 . . ?
N1 C21 C22 112.4(8) . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C23 C22 C21 122.0(10) . . ?
C27 C22 C21 123.3(11) . . ?
C27 C22 C23 114.8(11) . . ?
C22 C23 H23 118.6 . . ?
C24 C23 C22 122.8(11) . . ?
C24 C23 H23 118.6 . . ?
C23 C24 H24 118.6 . . ?
C23 C24 C25 122.8(13) . . ?
C25 C24 H24 118.6 . . ?
C24 C25 C28 121.3(12) . . ?
C26 C25 C24 115.1(11) . . ?
C26 C25 C28 123.5(11) . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121.1(10) . . ?
C27 C26 H26 119.4 . . ?
C22 C27 C26 123.2(11) . . ?
C22 C27 H27 118.4 . . ?
C26 C27 H27 118.4 . . ?
C29 C28 C25 124.9(12) . . ?
C29 C28 C33 114.9(11) . . ?
C33 C28 C25 120.2(12) . . ?
C28 C29 H29 118.4 . . ?
C28 C29 C30 123.3(12) . . ?
C30 C29 H29 118.4 . . ?
C29 C30 H30 117.5 . . ?
C31 C30 C29 125.0(12) . . ?
C31 C30 H30 117.5 . . ?
C30 C31 C32 113.4(11) . . ?
C30 C31 C34 128.6(14) . . ?
C32 C31 C34 115.8(14) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 C31 119.0(12) . . ?
C33 C32 H32 120.5 . . ?
C28 C33 C32 124.1(12) . . ?
C28 C33 H33 118.0 . . ?
C32 C33 H33 118.0 . . ?
O3 C34 O4 126.9(15) . . ?
O3 C34 C31 111.0(14) . . ?
O4 C34 C31 120.7(14) . . ?
N2 C35 H35A 109.7 . . ?
N2 C35 H35B 109.7 . . ?
N2 C35 C36 109.9(8) . . ?
H35A C35 H35B 108.2 . . ?
C36 C35 H35A 109.7 . . ?
C36 C35 H35B 109.7 . . ?
C37 C36 C35 120.0(11) . . ?
C37 C36 C41 116.7(11) . . ?
C41 C36 C35 123.3(10) . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.7(11) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 118.7 . . ?
C39 C38 C37 122.7(10) . . ?
C39 C38 H38 118.7 . . ?
C38 C39 C40 116.6(10) . . ?
C38 C39 C42 123.1(10) . . ?
C40 C39 C42 120.3(11) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 C39 119.4(11) . . ?
C41 C40 H40 120.3 . . ?
C36 C41 H41 118.1 . . ?
C40 C41 C36 123.9(10) . . ?
C40 C41 H41 118.1 . . ?
C43 C42 C39 119.3(10) . . ?
C47 C42 C39 124.8(10) . . ?
C47 C42 C43 115.9(10) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 C42 121.3(11) . . ?
C44 C43 H43 119.4 . . ?
C43 C44 H44 119.0 . . ?
C43 C44 C45 122.0(10) . . ?
C45 C44 H44 119.0 . . ?
C44 C45 C48 123.3(12) . . ?
C46 C45 C44 116.6(10) . . ?
C46 C45 C48 120.2(12) . . ?
C45 C46 H46 118.6 . . ?
C45 C46 C47 122.8(10) . . ?
C47 C46 H46 118.6 . . ?
C42 C47 C46 121.3(10) . . ?
C42 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
O7 C48 Cd2 64.5(5) . 1_455 ?
O7 C48 O8 121.0(10) . . ?
O7 C48 C45 122.3(12) . . ?
O8 C48 Cd2 56.5(5) . 1_455 ?
O8 C48 C45 116.4(13) . . ?
C45 C48 Cd2 172.2(11) . 1_455 ?
N2 C49 H49A 109.5 . . ?
N2 C49 H49B 109.5 . . ?
N2 C49 C50 110.7(8) . . ?
H49A C49 H49B 108.1 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C51 C50 C49 120.4(10) . . ?
C55 C50 C49 119.0(10) . . ?
C55 C50 C51 120.5(10) . . ?
C50 C51 H51 120.9 . . ?
C50 C51 C52 118.2(10) . . ?
C52 C51 H51 120.9 . . ?
C51 C52 H52 118.6 . . ?
C53 C52 C51 122.9(10) . . ?
C53 C52 H52 118.6 . . ?
C52 C53 C54 114.7(10) . . ?
C52 C53 C56 124.5(11) . . ?
C54 C53 C56 120.8(11) . . ?
C53 C54 H54 119.4 . . ?
C55 C54 C53 121.1(11) . . ?
C55 C54 H54 119.4 . . ?
C50 C55 C54 122.4(10) . . ?
C50 C55 H55 118.8 . . ?
C54 C55 H55 118.8 . . ?
C57 C56 C53 121.9(11) . . ?
C61 C56 C53 122.9(11) . . ?
C61 C56 C57 115.1(10) . . ?
C56 C57 H57 117.8 . . ?
C58 C57 C56 124.5(10) . . ?
C58 C57 H57 117.8 . . ?
C57 C58 H58 120.4 . . ?
C57 C58 C59 119.1(10) . . ?
C59 C58 H58 120.4 . . ?
C58 C59 C62 113.7(12) . . ?
C60 C59 C58 117.6(10) . . ?
C60 C59 C62 128.7(13) . . ?
C59 C60 H60 118.4 . . ?
C61 C60 C59 123.3(12) . . ?
C61 C60 H60 118.4 . . ?
C56 C61 H61 119.8 . . ?
C60 C61 C56 120.4(12) . . ?
C60 C61 H61 119.8 . . ?
O5 C62 Cd2 61.4(6) . 4_576 ?
O5 C62 C59 104.9(15) . . ?
O6 C62 Cd2 66.3(8) . 4_576 ?
O6 C62 O5 127.5(13) . . ?
O6 C62 C59 127.1(12) . . ?
C59 C62 Cd2 166.3(12) . 4_576 ?

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
Cd1 O1 C20 O2 -142(2) . . . . ?
Cd1 O1 C20 C17 16(3) . . . . ?
Cd1 O3 C34 O4 144(2) 3_666 . . . ?
Cd1 O3 C34 C31 -23(4) 3_666 . . . ?
Cd1 O4 C34 O3 -45(3) 4_676 . . . ?
Cd1 O4 C34 C31 120.0(16) 4_676 . . . ?
Cd1 O6 C62 Cd2 95.1(11) 1_556 . . 4_576 ?
Cd1 O6 C62 O5 100.5(15) 1_556 . . . ?
Cd1 O6 C62 C59 -88.2(17) 1_556 . . . ?
Cd1 O7 C48 Cd2 -92.8(9) 3_566 . . 1_455 ?
Cd1 O7 C48 O8 -95.9(12) 3_566 . . . ?
Cd1 O7 C48 C45 91.5(12) 3_566 . . . ?
Cd2 O1 C20 O2 24(2) 4_575 . . . ?
Cd2 O1 C20 C17 -178.7(9) 4_575 . . . ?
Cd2 O3 C34 O4 -11.0(18) . . . . ?
Cd2 O3 C34 C31 -177.7(8) . . . . ?
Cd2 O5 C62 O6 -5.7(15) 4_576 . . . ?
Cd2 O5 C62 C59 -178.6(7) 4_576 . . . ?
Cd2 O6 C62 O5 5.5(14) 4_576 . . . ?
Cd2 O6 C62 C59 176.8(11) 4_576 . . . ?
Cd2 O7 C48 O8 -3.1(10) 1_455 . . . ?
Cd2 O7 C48 C45 -175.7(9) 1_455 . . . ?
Cd2 O8 C48 O7 3.4(10) 1_455 . . . ?
Cd2 O8 C48 C45 176.4(7) 1_455 . . . ?
N1 C4 C5 C6 -174.9(8) . . . . ?
N1 C7 C8 C9 120.1(13) . . . . ?
N1 C7 C8 C13 -58.6(15) . . . . ?
N1 C21 C22 C23 149.3(10) . . . . ?
N1 C21 C22 C27 -31.7(14) . . . . ?
N2 C1 C2 C3 174.1(8) . . . . ?
N2 C1 C6 C5 -174.2(8) . . . . ?
N2 C35 C36 C37 -49.2(14) . . . . ?
N2 C35 C36 C41 132.1(11) . . . . ?
N2 C49 C50 C51 127.0(10) . . . . ?
N2 C49 C50 C55 -55.4(14) . . . . ?
C1 N2 C35 C36 -68.6(11) . . . . ?
C1 N2 C49 C50 148.5(9) . . . . ?
C1 C2 C3 C4 60.2(11) . . . . ?
C2 C1 C6 C5 57.6(11) . . . . ?
C2 C3 C4 N1 175.7(9) . . . . ?
C2 C3 C4 C5 -55.8(11) . . . . ?
C3 C4 C5 C6 55.3(12) . . . . ?
C4 N1 C7 C8 153.9(9) . . . . ?
C4 N1 C21 C22 -73.3(10) . . . . ?
C4 C5 C6 C1 -57.5(12) . . . . ?
C6 C1 C2 C3 -60.0(11) . . . . ?
C7 N1 C4 C3 46.9(13) . . . . ?
C7 N1 C4 C5 -80.2(11) . . . . ?
C7 N1 C21 C22 151.2(8) . . . . ?
C7 C8 C9 C10 -177.6(13) . . . . ?
C7 C8 C13 C12 176.9(11) . . . . ?
C8 C9 C10 C11 0(3) . . . . ?
C9 C8 C13 C12 -2(2) . . . . ?
C9 C10 C11 C12 0(2) . . . . ?
C9 C10 C11 C14 178.1(14) . . . . ?
C10 C11 C12 C13 -0.8(19) . . . . ?
C10 C11 C14 C15 18(2) . . . . ?
C10 C11 C14 C19 -157.3(15) . . . . ?
C11 C12 C13 C8 2(2) . . . . ?
C11 C14 C15 C16 -175.8(13) . . . . ?
C11 C14 C19 C18 174.0(14) . . . . ?
C12 C11 C14 C15 -164.5(13) . . . . ?
C12 C11 C14 C19 20(2) . . . . ?
C13 C8 C9 C10 1(2) . . . . ?
C14 C11 C12 C13 -178.7(12) . . . . ?
C14 C15 C16 C17 -1(2) . . . . ?
C15 C14 C19 C18 -2(2) . . . . ?
C15 C16 C17 C18 3(2) . . . . ?
C15 C16 C17 C20 168.2(13) . . . . ?
C16 C17 C18 C19 -5(2) . . . . ?
C16 C17 C20 O1 8(2) . . . . ?
C16 C17 C20 O2 167.1(15) . . . . ?
C17 C18 C19 C14 4(2) . . . . ?
C18 C17 C20 O1 173.2(13) . . . . ?
C18 C17 C20 O2 -28(2) . . . . ?
C19 C14 C15 C16 0(2) . . . . ?
C20 C17 C18 C19 -170.9(13) . . . . ?
C21 N1 C4 C3 -86.1(11) . . . . ?
C21 N1 C4 C5 146.7(8) . . . . ?
C21 N1 C7 C8 -72.3(11) . . . . ?
C21 C22 C23 C24 -178.5(12) . . . . ?
C21 C22 C27 C26 -177.4(11) . . . . ?
C22 C23 C24 C25 -5(2) . . . . ?
C23 C22 C27 C26 1.8(18) . . . . ?
C23 C24 C25 C26 2(2) . . . . ?
C23 C24 C25 C28 -174.7(13) . . . . ?
C24 C25 C26 C27 1.8(19) . . . . ?
C24 C25 C28 C29 -30(2) . . . . ?
C24 C25 C28 C33 149.1(14) . . . . ?
C25 C26 C27 C22 -4.0(19) . . . . ?
C25 C28 C29 C30 -177.2(13) . . . . ?
C25 C28 C33 C32 -178.1(12) . . . . ?
C26 C25 C28 C29 153.0(13) . . . . ?
C26 C25 C28 C33 -27.6(18) . . . . ?
C27 C22 C23 C24 2.3(19) . . . . ?
C28 C25 C26 C27 178.7(11) . . . . ?
C28 C29 C30 C31 -3(3) . . . . ?
C29 C28 C33 C32 1.4(19) . . . . ?
C29 C30 C31 C32 -2(2) . . . . ?
C29 C30 C31 C34 -164.0(14) . . . . ?
C30 C31 C32 C33 6.1(19) . . . . ?
C30 C31 C34 O3 -9(2) . . . . ?
C30 C31 C34 O4 -176.7(15) . . . . ?
C31 C32 C33 C28 -6(2) . . . . ?
C32 C31 C34 O3 -170.9(11) . . . . ?
C32 C31 C34 O4 21.5(19) . . . . ?
C33 C28 C29 C30 3(2) . . . . ?
C34 C31 C32 C33 170.7(11) . . . . ?
C35 N2 C1 C2 -83.4(11) . . . . ?
C35 N2 C1 C6 153.4(8) . . . . ?
C35 N2 C49 C50 -76.7(10) . . . . ?
C35 C36 C37 C38 179.5(11) . . . . ?
C35 C36 C41 C40 179.8(11) . . . . ?
C36 C37 C38 C39 3(2) . . . . ?
C37 C36 C41 C40 1.1(19) . . . . ?
C37 C38 C39 C40 -3(2) . . . . ?
C37 C38 C39 C42 176.0(12) . . . . ?
C38 C39 C40 C41 2.6(18) . . . . ?
C38 C39 C42 C43 31.3(17) . . . . ?
C38 C39 C42 C47 -151.6(12) . . . . ?
C39 C40 C41 C36 -2(2) . . . . ?
C39 C42 C43 C44 -178.7(11) . . . . ?
C39 C42 C47 C46 178.9(10) . . . . ?
C40 C39 C42 C43 -149.4(11) . . . . ?
C40 C39 C42 C47 27.7(17) . . . . ?
C41 C36 C37 C38 -1.7(19) . . . . ?
C42 C39 C40 C41 -176.7(11) . . . . ?
C42 C43 C44 C45 -2(2) . . . . ?
C43 C42 C47 C46 -4.0(17) . . . . ?
C43 C44 C45 C46 -0.9(18) . . . . ?
C43 C44 C45 C48 177.3(11) . . . . ?
C44 C45 C46 C47 0.9(17) . . . . ?
C44 C45 C48 O7 168.4(11) . . . . ?
C44 C45 C48 O8 -4.6(15) . . . . ?
C45 C46 C47 C42 1.7(18) . . . . ?
C46 C45 C48 O7 -13.5(15) . . . . ?
C46 C45 C48 O8 173.6(10) . . . . ?
C47 C42 C43 C44 3.9(18) . . . . ?
C48 C45 C46 C47 -177.3(10) . . . . ?
C49 N2 C1 C2 48.2(12) . . . . ?
C49 N2 C1 C6 -74.9(10) . . . . ?
C49 N2 C35 C36 156.2(8) . . . . ?
C49 C50 C51 C52 -179.3(10) . . . . ?
C49 C50 C55 C54 -177.8(10) . . . . ?
C50 C51 C52 C53 -2.6(18) . . . . ?
C51 C50 C55 C54 -0.2(19) . . . . ?
C51 C52 C53 C54 -0.5(18) . . . . ?
C51 C52 C53 C56 179.2(11) . . . . ?
C52 C53 C54 C55 3.4(17) . . . . ?
C52 C53 C56 C57 -28.0(18) . . . . ?
C52 C53 C56 C61 152.4(13) . . . . ?
C53 C54 C55 C50 -3.2(19) . . . . ?
C53 C56 C57 C58 180.0(11) . . . . ?
C53 C56 C61 C60 178.9(11) . . . . ?
C54 C53 C56 C57 151.7(11) . . . . ?
C54 C53 C56 C61 -27.8(17) . . . . ?
C55 C50 C51 C52 3.1(17) . . . . ?
C56 C53 C54 C55 -176.3(11) . . . . ?
C56 C57 C58 C59 2.0(18) . . . . ?
C57 C56 C61 C60 -0.7(17) . . . . ?
C57 C58 C59 C60 -2.4(17) . . . . ?
C57 C58 C59 C62 175.5(10) . . . . ?
C58 C59 C60 C61 1.3(19) . . . . ?
C58 C59 C62 Cd2 -178(3) . . . 4_576 ?
C58 C59 C62 O5 -173.1(9) . . . . ?
C58 C59 C62 O6 14.0(19) . . . . ?
C59 C60 C61 C56 0(2) . . . . ?
C60 C59 C62 Cd2 -1(4) . . . 4_576 ?
C60 C59 C62 O5 4.6(16) . . . . ?
C60 C59 C62 O6 -168.3(14) . . . . ?
C61 C56 C57 C58 -0.4(18) . . . . ?
C62 C59 C60 C61 -176.2(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2Mn
_database_code_depnum_ccdc_archive 'CCDC 2042903'
loop_
_audit_author_name
_audit_author_address
'Stuart Batten'
;Monash University
Australia
;
_audit_update_record             
;
2020-11-06 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;
_audit_creation_date             2020-04-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H46 Mn2 N2 O10, C4 H9 N O'
_chemical_formula_sum            'C50 H55 Mn2 N3 O11'
_chemical_formula_weight         983.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   34.247(7)
_cell_length_b                   13.083(3)
_cell_length_c                   10.812(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.17(3)
_cell_angle_gamma                90
_cell_volume                     4843.4(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    32629
_cell_measurement_theta_min      1.666
_cell_measurement_theta_max      26.735
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_correction_type   Multi-Scan
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2056
_exptl_transmission_factor_min   0.5106
_exptl_transmission_factor_max   0.7464
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            32629
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.735
_diffrn_reflns_theta_min         1.666
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_device_type  'Dectris Eiger 16M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3376
_reflns_number_total             5139
_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_data_collection       'AS QEGUI'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         5139
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0733
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1690P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2167
_refine_ls_wR_factor_ref         0.2449
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N2_$1-C25_$1
 1.429 with sigma of 0.02
 C27-C26
 1.4 with sigma of 0.02
3. Others
 Fixed Sof: O6(0.5) N2(0.5) C24(0.5) H24A(0.5) H24B(0.5) H24C(0.5) C25(0.5)
 H25A(0.5) H25B(0.5) H25C(0.5) C26(0.5) C27(0.5) H27A(0.5) H27B(0.5) H27C(0.5)
4.a Rotating group:
 O5(H5A,H5B)
4.b Ternary CH refined with riding coordinates:
 C12(H12)
4.c Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C13(H13A,H13B), C14(H14A,H14B)
4.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C16(H16), C17(H17), C19(H19),
 C20(H20), C21(H21), C22(H22)
4.e Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.500000 0.500000 0.500000 0.0759(3) Uani 1 2 d S . P . .
Mn2 Mn 0.500000 0.29797(6) 0.250000 0.0798(3) Uani 1 2 d S T P . .
O1 O 0.06166(8) -0.2259(2) 0.3331(3) 0.0955(8) Uani 1 1 d . . . . .
O2 O 0.03374(7) -0.0756(2) 0.3500(2) 0.0831(7) Uani 1 1 d . . . . .
O3 O 0.47497(8) 0.2305(2) 0.4068(3) 0.0909(7) Uani 1 1 d . . . . .
O4 O 0.45779(8) 0.3834(2) 0.4772(3) 0.1034(9) Uani 1 1 d . . . . .
O5 O 0.53366(8) 0.4229(2) 0.6501(2) 0.0857(7) Uani 1 1 d . . . . .
H5A H 0.536089 0.462839 0.715098 0.129 Uiso 1 1 d R U . . .
H5B H 0.520896 0.369950 0.679075 0.129 Uiso 1 1 d R U . . .
N1 N 0.28190(9) -0.1068(2) 0.8267(3) 0.0774(7) Uani 1 1 d . . . . .
C1 C 0.45498(12) 0.2874(3) 0.4743(4) 0.0867(10) Uani 1 1 d . . . . .
C2 C 0.42575(12) 0.2415(3) 0.5559(4) 0.0922(11) Uani 1 1 d . . . . .
H2 H 0.412093 0.284677 0.607801 0.111 Uiso 1 1 calc R U . . .
C3 C 0.41789(11) 0.1440(3) 0.5596(4) 0.0834(9) Uani 1 1 d . . . . .
H3 H 0.430579 0.102465 0.503343 0.100 Uiso 1 1 calc R U . . .
C4 C 0.39079(11) 0.0932(3) 0.6445(3) 0.0798(9) Uani 1 1 d . . . . .
C5 C 0.39007(13) -0.0134(3) 0.6500(4) 0.0872(10) Uani 1 1 d . . . . .
H5 H 0.405803 -0.051413 0.598103 0.105 Uiso 1 1 calc R U . . .
C6 C 0.36622(13) -0.0626(3) 0.7319(4) 0.0885(10) Uani 1 1 d . . . . .
H6 H 0.366009 -0.133609 0.734482 0.106 Uiso 1 1 calc R U . . .
C7 C 0.34265(11) -0.0084(3) 0.8101(3) 0.0799(9) Uani 1 1 d . . . . .
C8 C 0.34366(12) 0.0983(3) 0.8070(4) 0.0867(10) Uani 1 1 d . . . . .
H8 H 0.328358 0.136006 0.860512 0.104 Uiso 1 1 calc R U . . .
C9 C 0.36743(13) 0.1479(3) 0.7243(4) 0.0892(10) Uani 1 1 d . . . . .
H9 H 0.367770 0.218944 0.722173 0.107 Uiso 1 1 calc R U . . .
C10 C 0.31591(12) -0.0635(3) 0.8955(3) 0.0843(10) Uani 1 1 d . . . . .
H10A H 0.330120 -0.118172 0.937029 0.101 Uiso 1 1 calc R U . . .
H10B H 0.306842 -0.016493 0.958068 0.101 Uiso 1 1 calc R U . . .
C11 C 0.28357(12) -0.2783(3) 0.9234(3) 0.0829(10) Uani 1 1 d . . . . .
H11A H 0.305536 -0.262277 0.978074 0.099 Uiso 1 1 calc R U . . .
H11B H 0.293679 -0.304586 0.846512 0.099 Uiso 1 1 calc R U . . .
C12 C 0.25963(10) -0.1818(3) 0.8979(3) 0.0730(8) Uani 1 1 d . . . . .
H12 H 0.237500 -0.202624 0.844814 0.088 Uiso 1 1 calc R U . . .
C13 C 0.24235(12) -0.1411(3) 1.0165(3) 0.0816(9) Uani 1 1 d . . . . .
H13A H 0.227004 -0.080451 0.998255 0.098 Uiso 1 1 calc R U . . .
H13B H 0.263278 -0.122048 1.073797 0.098 Uiso 1 1 calc R U . . .
C14 C 0.25743(12) -0.0249(3) 0.7799(4) 0.0884(10) Uani 1 1 d . . . . .
H14A H 0.273303 0.021186 0.731848 0.106 Uiso 1 1 calc R U . . .
H14B H 0.247541 0.013414 0.849458 0.106 Uiso 1 1 calc R U . . .
C15 C 0.22372(11) -0.0597(3) 0.7014(3) 0.0797(9) Uani 1 1 d . . . . .
C16 C 0.22878(11) -0.1273(3) 0.6038(4) 0.0790(9) Uani 1 1 d . . . . .
H16 H 0.253633 -0.152540 0.588896 0.095 Uiso 1 1 calc R U . . .
C17 C 0.19824(11) -0.1578(3) 0.5290(4) 0.0797(9) Uani 1 1 d . . . . .
H17 H 0.202559 -0.203745 0.465079 0.096 Uiso 1 1 calc R U . . .
C18 C 0.16045(11) -0.1202(3) 0.5480(3) 0.0787(9) Uani 1 1 d . . . . .
C19 C 0.15553(11) -0.0526(3) 0.6461(4) 0.0835(10) Uani 1 1 d . . . . .
H19 H 0.130849 -0.026054 0.660440 0.100 Uiso 1 1 calc R U . . .
C20 C 0.18628(12) -0.0243(3) 0.7219(4) 0.0871(10) Uani 1 1 d . . . . .
H20 H 0.181919 0.019283 0.788122 0.105 Uiso 1 1 calc R U . . .
C21 C 0.12781(11) -0.1519(3) 0.4678(4) 0.0833(10) Uani 1 1 d . . . . .
H21 H 0.129430 -0.215519 0.429965 0.100 Uiso 1 1 calc R U . . .
C22 C 0.09626(11) -0.0969(3) 0.4450(4) 0.0834(9) Uani 1 1 d . . . . .
H22 H 0.095102 -0.030691 0.476052 0.100 Uiso 1 1 calc R U . . .
C23 C 0.06271(11) -0.1366(3) 0.3721(3) 0.0815(9) Uani 1 1 d . . . . .
O6 O 0.5020(13) 0.2586(4) 0.748(5) 0.092(3) Uani 0.5 1 d . . P A -1
N2 N 0.4901(2) 0.0923(6) 0.7796(6) 0.092(2) Uani 0.5 1 d . . P A -1
C24 C 0.502(2) -0.0177(6) 0.734(6) 0.114(12) Uani 0.5 1 d . . P A -1
H24A H 0.528346 -0.032478 0.761200 0.171 Uiso 0.5 1 calc R U P A -1
H24B H 0.500697 -0.019911 0.644846 0.171 Uiso 0.5 1 calc R U P A -1
H24C H 0.484656 -0.067636 0.766720 0.171 Uiso 0.5 1 calc R U P A -1
C25 C 0.4649(11) 0.114(2) 0.885(3) 0.090(5) Uani 0.5 1 d . . P A -1
H25A H 0.479705 0.106246 0.960616 0.135 Uiso 0.5 1 calc R U P A -1
H25B H 0.443330 0.067220 0.883942 0.135 Uiso 0.5 1 calc R U P A -1
H25C H 0.455298 0.182767 0.878565 0.135 Uiso 0.5 1 calc R U P A -1
C26 C 0.5089(2) 0.1648(7) 0.7149(7) 0.083(2) Uani 0.5 1 d D . P A -1
C27 C 0.5373(11) 0.141(2) 0.625(3) 0.094(6) Uani 0.5 1 d D . P A -1
H27A H 0.555314 0.091215 0.658162 0.141 Uiso 0.5 1 calc R U P A -1
H27B H 0.551141 0.201404 0.602478 0.141 Uiso 0.5 1 calc R U P A -1
H27C H 0.524386 0.112730 0.552464 0.141 Uiso 0.5 1 calc R U P A -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
Mn1 O2 2.241(3) 3 ?
Mn1 O2 2.241(3) 7_556 ?
Mn1 O4 2.113(3) 5_666 ?
Mn1 O4 2.113(3) . ?
Mn1 O5 2.214(3) 5_666 ?
Mn1 O5 2.214(3) . ?
Mn2 O1 2.299(3) 3 ?
Mn2 O1 2.299(3) 4 ?
Mn2 O2 2.277(3) 4 ?
Mn2 O2 2.277(3) 3 ?
Mn2 O3 2.109(3) 2_655 ?
Mn2 O3 2.109(3) . ?
O1 C23 1.242(5) . ?
O2 C23 1.292(4) . ?
O3 C1 1.256(5) . ?
O4 C1 1.260(5) . ?
O5 H5A 0.8786 . ?
O5 H5B 0.8802 . ?
N1 C10 1.481(5) . ?
N1 C12 1.470(4) . ?
N1 C14 1.445(5) . ?
C1 C2 1.475(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.304(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.477(5) . ?
C4 C5 1.396(5) . ?
C4 C9 1.387(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.376(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.377(6) . ?
C7 C8 1.397(5) . ?
C7 C10 1.499(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.383(5) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.527(5) . ?
C11 C13 1.532(5) 7_547 ?
C12 H12 0.9800 . ?
C12 C13 1.520(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.490(6) . ?
C15 C16 1.391(5) . ?
C15 C20 1.385(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.368(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.404(5) . ?
C18 C19 1.394(5) . ?
C18 C21 1.461(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.372(6) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.317(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.475(6) . ?
O6 C26 1.302(16) . ?
N2 C24 1.58(3) . ?
N2 C25 1.469(16) . ?
N2 C26 1.351(9) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.426(16) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mn1 O2 180.0 7_556 3 ?
O4 Mn1 O2 92.38(11) 5_666 3 ?
O4 Mn1 O2 92.38(11) . 7_556 ?
O4 Mn1 O2 87.62(11) . 3 ?
O4 Mn1 O2 87.62(11) 5_666 7_556 ?
O4 Mn1 O4 180.0 . 5_666 ?
O4 Mn1 O5 84.20(11) 5_666 . ?
O4 Mn1 O5 84.20(12) . 5_666 ?
O4 Mn1 O5 95.80(11) . . ?
O4 Mn1 O5 95.80(11) 5_666 5_666 ?
O5 Mn1 O2 93.50(10) . 3 ?
O5 Mn1 O2 86.50(10) . 7_556 ?
O5 Mn1 O2 93.50(10) 5_666 7_556 ?
O5 Mn1 O2 86.50(10) 5_666 3 ?
O5 Mn1 O5 180.00(12) . 5_666 ?
O1 Mn2 O1 164.42(16) 4 3 ?
O2 Mn2 O1 57.32(10) 3 3 ?
O2 Mn2 O1 57.32(10) 4 4 ?
O2 Mn2 O1 137.46(11) 4 3 ?
O2 Mn2 O1 137.46(11) 3 4 ?
O2 Mn2 O2 86.87(14) 3 4 ?
O3 Mn2 O1 82.65(11) . 4 ?
O3 Mn2 O1 90.82(11) . 3 ?
O3 Mn2 O1 82.65(11) 2_655 3 ?
O3 Mn2 O1 90.82(11) 2_655 4 ?
O3 Mn2 O2 118.35(11) . 4 ?
O3 Mn2 O2 97.66(10) . 3 ?
O3 Mn2 O2 97.66(10) 2_655 4 ?
O3 Mn2 O2 118.35(11) 2_655 3 ?
O3 Mn2 O3 130.48(17) . 2_655 ?
C23 O1 Mn2 91.4(2) . 3_445 ?
Mn1 O2 Mn2 113.58(10) 3_445 3_445 ?
C23 O2 Mn1 122.9(2) . 3_445 ?
C23 O2 Mn2 91.1(2) . 3_445 ?
C1 O3 Mn2 117.0(2) . . ?
C1 O4 Mn1 140.8(3) . . ?
Mn1 O5 H5A 110.8 . . ?
Mn1 O5 H5B 111.4 . . ?
H5A O5 H5B 102.9 . . ?
C12 N1 C10 113.8(3) . . ?
C14 N1 C10 109.7(3) . . ?
C14 N1 C12 112.0(3) . . ?
O3 C1 O4 124.3(4) . . ?
O3 C1 C2 119.4(4) . . ?
O4 C1 C2 116.3(4) . . ?
C1 C2 H2 118.0 . . ?
C3 C2 C1 124.0(4) . . ?
C3 C2 H2 118.0 . . ?
C2 C3 H3 116.8 . . ?
C2 C3 C4 126.3(4) . . ?
C4 C3 H3 116.8 . . ?
C5 C4 C3 119.2(4) . . ?
C9 C4 C3 122.2(4) . . ?
C9 C4 C5 118.6(4) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.3(4) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.2(4) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 C8 119.0(3) . . ?
C6 C7 C10 120.3(3) . . ?
C8 C7 C10 120.8(4) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(4) . . ?
C9 C8 H8 120.0 . . ?
C4 C9 H9 119.5 . . ?
C8 C9 C4 121.0(4) . . ?
C8 C9 H9 119.5 . . ?
N1 C10 C7 111.0(3) . . ?
N1 C10 H10A 109.4 . . ?
N1 C10 H10B 109.4 . . ?
C7 C10 H10A 109.4 . . ?
C7 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
C12 C11 C13 109.4(3) . 7_547 ?
C13 C11 H11A 109.8 7_547 . ?
C13 C11 H11B 109.8 7_547 . ?
N1 C12 C11 111.3(3) . . ?
N1 C12 H12 106.4 . . ?
N1 C12 C13 115.0(3) . . ?
C11 C12 H12 106.4 . . ?
C13 C12 C11 110.8(3) . . ?
C13 C12 H12 106.4 . . ?
C11 C13 H13A 109.5 7_547 . ?
C11 C13 H13B 109.5 7_547 . ?
C12 C13 C11 110.8(3) . 7_547 ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
N1 C14 H14A 108.7 . . ?
N1 C14 H14B 108.7 . . ?
N1 C14 C15 114.2(3) . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
C16 C15 C14 121.3(4) . . ?
C20 C15 C14 121.0(4) . . ?
C20 C15 C16 117.6(4) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 C15 121.9(3) . . ?
C17 C16 H16 119.1 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.5(4) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C21 120.7(3) . . ?
C19 C18 C17 117.4(4) . . ?
C19 C18 C21 121.9(3) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 C18 121.5(4) . . ?
C20 C19 H19 119.2 . . ?
C15 C20 H20 119.5 . . ?
C19 C20 C15 121.1(4) . . ?
C19 C20 H20 119.5 . . ?
C18 C21 H21 117.6 . . ?
C22 C21 C18 124.8(4) . . ?
C22 C21 H21 117.6 . . ?
C21 C22 H22 118.8 . . ?
C21 C22 C23 122.3(4) . . ?
C23 C22 H22 118.8 . . ?
O1 C23 O2 120.1(4) . . ?
O1 C23 C22 122.0(3) . . ?
O2 C23 C22 118.0(3) . . ?
C25 N2 C24 126(3) . . ?
C26 N2 C24 110(3) . . ?
C26 N2 C25 124.0(12) . . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24B 109.5 . . ?
N2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 H25A 109.5 . . ?
N2 C25 H25B 109.5 . . ?
N2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O6 C26 N2 115.3(17) . . ?
O6 C26 C27 122(2) . . ?
N2 C26 C27 122.4(12) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O5 H5B O6 0.88 1.77 2.64(2) 171.4 . yes
O5 H5B O6 0.88 1.84 2.72(2) 174.3 2_656 yes

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
Mn1 O2 C23 O1 121.3(3) 3_445 . . . ?
Mn1 O2 C23 C22 -58.3(4) 3_445 . . . ?
Mn1 O4 C1 O3 -52.3(7) . . . . ?
Mn1 O4 C1 C2 128.4(4) . . . . ?
Mn2 O1 C23 O2 -1.9(4) 3_445 . . . ?
Mn2 O1 C23 C22 177.6(3) 3_445 . . . ?
Mn2 O2 C23 O1 2.0(4) 3_445 . . . ?
Mn2 O2 C23 C22 -177.6(3) 3_445 . . . ?
Mn2 O3 C1 O4 -21.3(5) . . . . ?
Mn2 O3 C1 C2 158.0(3) . . . . ?
O3 C1 C2 C3 -2.8(6) . . . . ?
O4 C1 C2 C3 176.6(4) . . . . ?
N1 C12 C13 C11 174.3(3) . . . 7_547 ?
N1 C14 C15 C16 -50.2(5) . . . . ?
N1 C14 C15 C20 131.0(4) . . . . ?
C1 C2 C3 C4 176.0(4) . . . . ?
C2 C3 C4 C5 -170.1(4) . . . . ?
C2 C3 C4 C9 6.2(6) . . . . ?
C3 C4 C5 C6 177.4(4) . . . . ?
C3 C4 C9 C8 -176.9(4) . . . . ?
C4 C5 C6 C7 -0.1(6) . . . . ?
C5 C4 C9 C8 -0.5(6) . . . . ?
C5 C6 C7 C8 -1.1(6) . . . . ?
C5 C6 C7 C10 177.9(4) . . . . ?
C6 C7 C8 C9 1.4(6) . . . . ?
C6 C7 C10 N1 -74.1(5) . . . . ?
C7 C8 C9 C4 -0.6(6) . . . . ?
C8 C7 C10 N1 104.9(4) . . . . ?
C9 C4 C5 C6 0.9(6) . . . . ?
C10 N1 C12 C11 -66.8(4) . . . . ?
C10 N1 C12 C13 60.2(4) . . . . ?
C10 N1 C14 C15 175.9(3) . . . . ?
C10 C7 C8 C9 -177.6(4) . . . . ?
C11 C12 C13 C11 -58.4(5) . . . 7_547 ?
C12 N1 C10 C7 166.1(3) . . . . ?
C12 N1 C14 C15 -56.8(4) . . . . ?
C13 C11 C12 N1 -173.1(3) 7_547 . . . ?
C13 C11 C12 C13 57.6(5) 7_547 . . . ?
C14 N1 C10 C7 -67.5(4) . . . . ?
C14 N1 C12 C11 168.0(3) . . . . ?
C14 N1 C12 C13 -64.9(4) . . . . ?
C14 C15 C16 C17 -178.3(3) . . . . ?
C14 C15 C20 C19 176.9(3) . . . . ?
C15 C16 C17 C18 0.8(6) . . . . ?
C16 C15 C20 C19 -2.0(5) . . . . ?
C16 C17 C18 C19 -0.8(5) . . . . ?
C16 C17 C18 C21 179.5(3) . . . . ?
C17 C18 C19 C20 -0.5(6) . . . . ?
C17 C18 C21 C22 -152.8(4) . . . . ?
C18 C19 C20 C15 2.0(6) . . . . ?
C18 C21 C22 C23 -174.4(3) . . . . ?
C19 C18 C21 C22 27.5(6) . . . . ?
C20 C15 C16 C17 0.6(5) . . . . ?
C21 C18 C19 C20 179.2(3) . . . . ?
C21 C22 C23 O1 3.4(6) . . . . ?
C21 C22 C23 O2 -177.0(4) . . . . ?
C24 N2 C26 O6 -178(4) . . . . ?
C24 N2 C26 C27 -4(4) . . . . ?
C25 N2 C26 O6 -3(3) . . . . ?
C25 N2 C26 C27 171(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2042901'
loop_
_audit_author_name
_audit_author_address
'Stuart Batten'
;Monash University
Australia
;
_audit_update_record             
;
2020-11-06 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;
_audit_creation_date             2020-04-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H40 Cd2 Cl2 N2 O10, 5(H2 O)'
_chemical_formula_sum            'C38 H50 Cd2 Cl2 N2 O15'
_chemical_formula_weight         1070.50
_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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   9.4690(19)
_cell_length_b                   10.395(2)
_cell_length_c                   10.692(2)
_cell_angle_alpha                98.87(3)
_cell_angle_beta                 96.95(3)
_cell_angle_gamma                96.11(3)
_cell_volume                     1023.7(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4529
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.584
_cell_measurement_theta_min      2.767
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.242
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             542
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.4340
_exptl_transmission_factor_min   0.3904
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 0.858
_diffrn_reflns_Laue_measured_fraction_max 0.659
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16709
_diffrn_reflns_point_group_measured_fraction_full 0.858
_diffrn_reflns_point_group_measured_fraction_max 0.659
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.584
_diffrn_reflns_theta_min         2.767
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.858
_diffrn_measured_fraction_theta_max 0.659
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4421
_reflns_number_total             4529
_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_data_collection       'AS QEGUI'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.055
_refine_diff_density_min         -1.080
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4529
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0169P)²+2.8837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0726
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All N(H) groups, All O(H,H) groups, All O(H,H,H,H) groups
2. Restrained distances
 O5-H5B
 0.84 with sigma of 0.02
 O5-H5A
 0.84 with sigma of 0.02
3. Others
 Fixed Sof: O7(0.5) H7A(0.5) H7B(0.5)
4.a Free rotating group:
 O6(H6A,H6B), O7(H7A,H7B), O8(H5A,H5B,H8C,H8D)
4.b Ternary CH refined with riding coordinates:
 N1(H1), C17(H17)
4.c Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C18(H18A,H18B), C19(H19A,H19B)
4.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C15(H15), C16(H16)
;
_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
Cd1 Cd 0.11715(2) -0.04230(2) 0.37078(2) 0.01293(6) Uani 1 1 d . . . . .
Cl1 Cl -0.09181(7) -0.08448(7) 0.19468(7) 0.02748(16) Uani 1 1 d . . . . .
O1 O 0.7673(2) 0.20159(19) 0.7025(2) 0.0243(4) Uani 1 1 d . . . . .
O2 O 0.5514(2) 0.08207(18) 0.6566(2) 0.0188(4) Uani 1 1 d . . . . .
O3 O 0.17767(19) 0.18176(17) 0.3731(2) 0.0180(4) Uani 1 1 d . . . . .
O4 O 0.00809(19) 0.14073(17) 0.48995(19) 0.0165(4) Uani 1 1 d . . . . .
O5 O 0.26737(19) 0.00336(19) 0.5678(2) 0.0206(4) Uani 1 1 d D . . . .
O6 O 0.46509(19) 0.19530(18) 0.3789(2) 0.0181(4) Uani 1 1 d G . . . .
H6A H 0.380288 0.214726 0.380415 0.027 Uiso 1 1 d G U . . .
H6B H 0.465731 0.114369 0.383084 0.027 Uiso 1 1 d G U . . .
N1 N 0.3869(2) 0.76044(19) 0.8202(2) 0.0120(4) Uani 1 1 d . . . . .
H1 H 0.455787 0.742609 0.757624 0.018 Uiso 1 1 calc R U . . .
C1 C 0.6311(3) 0.1881(2) 0.6955(3) 0.0150(5) Uani 1 1 d . . . . .
C2 C 0.5674(3) 0.3098(2) 0.7438(2) 0.0141(5) Uani 1 1 d . . . . .
C3 C 0.6506(3) 0.4328(2) 0.7664(3) 0.0163(5) Uani 1 1 d . . . . .
H3 H 0.746449 0.439863 0.747788 0.020 Uiso 1 1 calc R U . . .
C4 C 0.5939(3) 0.5448(2) 0.8159(3) 0.0167(5) Uani 1 1 d . . . . .
H4 H 0.650935 0.628018 0.830011 0.020 Uiso 1 1 calc R U . . .
C5 C 0.4533(3) 0.5356(2) 0.8450(2) 0.0132(4) Uani 1 1 d . . . . .
C6 C 0.3714(3) 0.4129(2) 0.8252(2) 0.0137(4) Uani 1 1 d . . . . .
H6 H 0.276939 0.405466 0.847060 0.016 Uiso 1 1 calc R U . . .
C7 C 0.4273(3) 0.3011(2) 0.7737(2) 0.0144(5) Uani 1 1 d . . . . .
H7 H 0.369641 0.218205 0.758675 0.017 Uiso 1 1 calc R U . . .
C8 C 0.3954(3) 0.6565(2) 0.9056(2) 0.0146(5) Uani 1 1 d . . . . .
H8A H 0.457795 0.694742 0.986764 0.017 Uiso 1 1 calc R U . . .
H8B H 0.298392 0.630560 0.926201 0.017 Uiso 1 1 calc R U . . .
C9 C 0.2396(3) 0.7492(2) 0.7422(3) 0.0147(5) Uani 1 1 d . . . . .
H9A H 0.167565 0.767330 0.800279 0.018 Uiso 1 1 calc R U . . .
H9B H 0.240023 0.815362 0.684759 0.018 Uiso 1 1 calc R U . . .
C10 C 0.1987(2) 0.6136(2) 0.6636(2) 0.0133(5) Uani 1 1 d . . . . .
C11 C 0.0853(2) 0.5299(2) 0.6906(3) 0.0144(5) Uani 1 1 d . . . . .
H11 H 0.030692 0.559987 0.755653 0.017 Uiso 1 1 calc R U . . .
C12 C 0.0516(2) 0.4022(2) 0.6227(2) 0.0137(5) Uani 1 1 d . . . . .
H12 H -0.026244 0.345750 0.640763 0.016 Uiso 1 1 calc R U . . .
C13 C 0.1326(2) 0.3579(2) 0.5284(2) 0.0126(4) Uani 1 1 d . . . . .
C14 C 0.1033(2) 0.2195(2) 0.4596(3) 0.0130(5) Uani 1 1 d . . . . .
C15 C 0.2442(3) 0.4430(2) 0.4989(3) 0.0142(5) Uani 1 1 d . . . . .
H15 H 0.298187 0.413317 0.433345 0.017 Uiso 1 1 calc R U . . .
C16 C 0.2758(3) 0.5706(2) 0.5654(3) 0.0150(5) Uani 1 1 d . . . . .
H16 H 0.350049 0.628658 0.544044 0.018 Uiso 1 1 calc R U . . .
C17 C 0.4342(2) 0.9004(2) 0.8919(2) 0.0134(5) Uani 1 1 d . . . . .
H17 H 0.413903 0.961412 0.830160 0.016 Uiso 1 1 calc R U . . .
C18 C 0.5969(3) 0.9200(2) 0.9346(3) 0.0151(5) Uani 1 1 d . . . . .
H18A H 0.646974 0.896446 0.859840 0.018 Uiso 1 1 calc R U . . .
H18B H 0.620908 0.861544 0.996837 0.018 Uiso 1 1 calc R U . . .
C19 C 0.6476(2) 1.0637(2) 0.9965(3) 0.0143(5) Uani 1 1 d . . . . .
H19A H 0.751872 1.075108 1.027120 0.017 Uiso 1 1 calc R U . . .
H19B H 0.630009 1.122041 0.932821 0.017 Uiso 1 1 calc R U . . .
O7 O 0.0870(5) 0.2219(5) 0.1020(5) 0.0309(10) Uani 0.5 1 d G . P . .
H7A H 0.094772 0.207443 0.178441 0.046 Uiso 0.5 1 d G U P . .
H7B H 0.084042 0.149929 0.051008 0.046 Uiso 0.5 1 d G U P . .
O8 O -0.0699(4) 0.3663(4) -0.0213(5) 0.0898(15) Uani 1 1 d G . . . .
H5A H 0.228790 0.035931 0.629357 0.135 Uiso 1 1 d DG U . . .
H5B H 0.353581 0.035492 0.579787 0.135 Uiso 1 1 d DG U . . .
H8C H -0.000723 0.338950 0.021067 0.135 Uiso 1 1 d G U . . .
H8D H -0.100883 0.310829 -0.088653 0.135 Uiso 1 1 d G 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
Cd1 Cl1 2.5122(11) . ?
Cd1 O1 2.179(2) 2_656 ?
Cd1 O3 2.3340(18) . ?
Cd1 O4 2.304(2) 2_556 ?
Cd1 O4 2.510(2) . ?
Cd1 O5 2.347(2) . ?
O1 C1 1.273(3) . ?
O2 C1 1.251(3) . ?
O3 C14 1.268(3) . ?
O4 C14 1.259(3) . ?
O5 H5A 0.8351 . ?
O5 H5B 0.8353 . ?
O6 H6A 0.8500 . ?
O6 H6B 0.8500 . ?
N1 H1 1.0000 . ?
N1 C8 1.521(3) . ?
N1 C9 1.520(3) . ?
N1 C17 1.529(3) . ?
C1 C2 1.505(4) . ?
C2 C3 1.400(3) . ?
C2 C7 1.399(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.401(4) . ?
C5 C6 1.392(3) . ?
C5 C8 1.510(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(4) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.511(3) . ?
C10 C11 1.396(3) . ?
C10 C16 1.394(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.395(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(4) . ?
C13 C14 1.493(3) . ?
C13 C15 1.402(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(3) . ?
C16 H16 0.9500 . ?
C17 H17 1.0000 . ?
C17 C18 1.535(3) . ?
C17 C19 1.520(4) 2_677 ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.539(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
O7 H7A 0.8496 . ?
O7 H7B 0.8505 . ?
O8 H8C 0.8499 . ?
O8 H8D 0.8499 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 Cl1 97.70(7) 2_656 . ?
O1 Cd1 O3 127.28(7) 2_656 . ?
O1 Cd1 O4 100.48(8) 2_656 2_556 ?
O1 Cd1 O4 170.57(7) 2_656 . ?
O1 Cd1 O5 92.61(8) 2_656 . ?
O3 Cd1 Cl1 98.54(6) . . ?
O3 Cd1 O4 53.78(7) . . ?
O3 Cd1 O5 82.84(8) . . ?
O4 Cd1 Cl1 93.86(5) 2_556 . ?
O4 Cd1 Cl1 91.17(5) . . ?
O4 Cd1 O3 127.84(7) 2_556 . ?
O4 Cd1 O4 75.62(7) 2_556 . ?
O4 Cd1 O5 74.47(7) 2_556 . ?
O5 Cd1 Cl1 165.70(5) . . ?
O5 Cd1 O4 78.10(7) . . ?
C1 O1 Cd1 122.22(17) . 2_656 ?
C14 O3 Cd1 95.59(14) . . ?
Cd1 O4 Cd1 104.38(7) 2_556 . ?
C14 O4 Cd1 87.72(15) . . ?
C14 O4 Cd1 155.41(18) . 2_556 ?
Cd1 O5 H5A 114.6 . . ?
Cd1 O5 H5B 125.9 . . ?
H5A O5 H5B 108.1 . . ?
H6A O6 H6B 109.5 . . ?
C8 N1 H1 106.5 . . ?
C8 N1 C17 113.61(19) . . ?
C9 N1 H1 106.5 . . ?
C9 N1 C8 112.03(18) . . ?
C9 N1 C17 111.11(17) . . ?
C17 N1 H1 106.5 . . ?
O1 C1 C2 115.6(2) . . ?
O2 C1 O1 124.5(2) . . ?
O2 C1 C2 119.8(2) . . ?
C3 C2 C1 120.3(2) . . ?
C7 C2 C1 120.7(2) . . ?
C7 C2 C3 118.9(2) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.5(2) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C8 120.0(2) . . ?
C6 C5 C4 119.3(2) . . ?
C6 C5 C8 120.6(2) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.4(2) . . ?
C7 C6 H6 119.8 . . ?
C2 C7 H7 119.7 . . ?
C6 C7 C2 120.6(2) . . ?
C6 C7 H7 119.7 . . ?
N1 C8 H8A 109.0 . . ?
N1 C8 H8B 109.0 . . ?
C5 C8 N1 113.1(2) . . ?
C5 C8 H8A 109.0 . . ?
C5 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 N1 110.76(19) . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C11 C10 C9 120.1(2) . . ?
C16 C10 C9 120.2(2) . . ?
C16 C10 C11 119.7(2) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.7(2) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 120.5(2) . . ?
C12 C13 C15 120.0(2) . . ?
C15 C13 C14 119.5(2) . . ?
O3 C14 C13 119.4(2) . . ?
O4 C14 O3 120.8(2) . . ?
O4 C14 C13 119.9(2) . . ?
C13 C15 H15 120.0 . . ?
C16 C15 C13 120.1(3) . . ?
C16 C15 H15 120.0 . . ?
C10 C16 H16 120.0 . . ?
C15 C16 C10 120.1(2) . . ?
C15 C16 H16 120.0 . . ?
N1 C17 H17 107.4 . . ?
N1 C17 C18 109.76(19) . . ?
C18 C17 H17 107.4 . . ?
C19 C17 N1 112.98(19) 2_677 . ?
C19 C17 H17 107.4 2_677 . ?
C19 C17 C18 111.6(2) 2_677 . ?
C17 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
C17 C18 C19 110.19(19) . . ?
H18A C18 H18B 108.1 . . ?
C19 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
C17 C19 C18 108.9(2) 2_677 . ?
C17 C19 H19A 109.9 2_677 . ?
C17 C19 H19B 109.9 2_677 . ?
C18 C19 H19A 109.9 . . ?
C18 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
H7A O7 H7B 109.5 . . ?
H8C O8 H8D 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O6 H6A O3 0.85 1.90 2.703(3) 156.4 . yes
O6 H6B O2 0.85 2.01 2.834(3) 164.8 2_656 yes
N1 H1 O6 1.00 1.89 2.755(3) 143.5 2_666 yes
O5 H5B O2 0.84 1.93 2.734(3) 161.0 . yes
O5 H5B O2 0.84 2.92 3.186(3) 101.0 2_656 yes
O8 H8C O7 0.85 1.81 2.609(7) 155.4 . yes

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
Cd1 O1 C1 O2 6.1(4) 2_656 . . . ?
Cd1 O1 C1 C2 -176.69(17) 2_656 . . . ?
Cd1 O3 C14 O4 -15.6(2) . . . . ?
Cd1 O3 C14 C13 162.59(18) . . . . ?
Cd1 O4 C14 O3 135.0(3) 2_556 . . . ?
Cd1 O4 C14 O3 14.4(2) . . . . ?
Cd1 O4 C14 C13 -163.75(19) . . . . ?
Cd1 O4 C14 C13 -43.1(5) 2_556 . . . ?
O1 C1 C2 C3 13.9(4) . . . . ?
O1 C1 C2 C7 -162.5(2) . . . . ?
O2 C1 C2 C3 -168.8(2) . . . . ?
O2 C1 C2 C7 14.8(4) . . . . ?
N1 C9 C10 C11 113.1(2) . . . . ?
N1 C9 C10 C16 -65.7(3) . . . . ?
N1 C17 C18 C19 175.1(2) . . . . ?
C1 C2 C3 C4 -177.4(2) . . . . ?
C1 C2 C7 C6 176.3(2) . . . . ?
C2 C3 C4 C5 0.7(4) . . . . ?
C3 C2 C7 C6 -0.1(4) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C3 C4 C5 C8 176.6(2) . . . . ?
C4 C5 C6 C7 -1.8(4) . . . . ?
C4 C5 C8 N1 63.6(3) . . . . ?
C5 C6 C7 C2 1.5(4) . . . . ?
C6 C5 C8 N1 -120.6(2) . . . . ?
C7 C2 C3 C4 -1.0(4) . . . . ?
C8 N1 C9 C10 -56.2(3) . . . . ?
C8 N1 C17 C18 70.1(3) . . . . ?
C8 N1 C17 C19 -55.2(2) . . . 2_677 ?
C8 C5 C6 C7 -177.6(2) . . . . ?
C9 N1 C8 C5 94.3(2) . . . . ?
C9 N1 C17 C18 -162.5(2) . . . . ?
C9 N1 C17 C19 72.2(2) . . . 2_677 ?
C9 C10 C11 C12 -176.7(2) . . . . ?
C9 C10 C16 C15 175.7(2) . . . . ?
C10 C11 C12 C13 0.6(3) . . . . ?
C11 C10 C16 C15 -3.0(3) . . . . ?
C11 C12 C13 C14 176.7(2) . . . . ?
C11 C12 C13 C15 -2.3(3) . . . . ?
C12 C13 C14 O3 179.3(2) . . . . ?
C12 C13 C14 O4 -2.5(3) . . . . ?
C12 C13 C15 C16 1.3(3) . . . . ?
C13 C15 C16 C10 1.4(4) . . . . ?
C14 C13 C15 C16 -177.7(2) . . . . ?
C15 C13 C14 O3 -1.7(3) . . . . ?
C15 C13 C14 O4 176.5(2) . . . . ?
C16 C10 C11 C12 2.0(3) . . . . ?
C17 N1 C8 C5 -138.7(2) . . . . ?
C17 N1 C9 C10 175.5(2) . . . . ?
C17 C18 C19 C17 57.2(3) . . . 2_677 ?
C19 C17 C18 C19 -58.8(3) 2_677 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_L3
_database_code_depnum_ccdc_archive 'CCDC 2042900'
loop_
_audit_author_name
_audit_author_address
'Stuart Batten'
;Monash University
Australia
;
_audit_update_record             
;
2020-11-06 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;
_audit_creation_date             2020-04-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H54 N2 O8'
_chemical_formula_sum            'C62 H54 N2 O8'
_chemical_formula_weight         955.07
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   7.6100(15)
_cell_length_b                   8.1400(16)
_cell_length_c                   19.080(4)
_cell_angle_alpha                92.58(3)
_cell_angle_beta                 97.10(3)
_cell_angle_gamma                97.29(3)
_cell_volume                     1161.1(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4724
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.371
_cell_measurement_theta_min      1.078
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   0.8623
_exptl_transmission_factor_min   0.5916
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            43231
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.078
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measurement_device_type  'Dectris Eiger 16M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4424
_reflns_number_total             4724
_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_data_collection       'AS QEGUI'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         4724
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0662
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1272P)²+0.2596P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1874
_refine_ls_wR_factor_ref         0.1899
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H17A,H17B} of C17, {H18A,H18B} of C18, {H16A,H16B} of C16,
   {H14A,H14B} of C14
 At 1.5 times of:
  {H1,H3} of C16
2. Restrained distances
 O1-H1 = O3-H3
 0.82 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C15(H15)
3.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C20(H20), C21(H21), C23(H23), C24(H24), C26(H26), C27(H27), C29(H29), C30(H30)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.25336(16) 0.11597(16) 0.44315(6) 0.0541(3) Uani 1 1 d D . . . .
O2 O 0.07454(16) 0.26679(19) 0.49502(7) 0.0613(4) Uani 1 1 d . . . . .
O3 O 0.20333(16) -0.13705(18) 0.59477(7) 0.0569(3) Uani 1 1 d D . . . .
O4 O 0.02717(15) 0.02815(15) 0.64037(6) 0.0513(3) Uani 1 1 d . . . . .
N1 N 1.25099(17) 0.77082(18) 0.90299(7) 0.0473(3) Uani 1 1 d . . . . .
C1 C 0.2270(2) 0.2262(2) 0.48926(8) 0.0445(4) Uani 1 1 d . . . . .
C2 C 0.3848(2) 0.3083(2) 0.53695(8) 0.0431(4) Uani 1 1 d . . . . .
C3 C 0.5545(2) 0.2670(2) 0.53014(9) 0.0475(4) Uani 1 1 d . . . . .
H3A H 0.568633 0.187306 0.495558 0.057 Uiso 1 1 calc R U . . .
C4 C 0.7024(2) 0.3446(2) 0.57480(9) 0.0484(4) Uani 1 1 d . . . . .
H4 H 0.815239 0.318027 0.569005 0.058 Uiso 1 1 calc R U . . .
C5 C 0.6847(2) 0.4620(2) 0.62835(8) 0.0437(4) Uani 1 1 d . . . . .
C6 C 0.5129(2) 0.5024(2) 0.63451(9) 0.0479(4) Uani 1 1 d . . . . .
H6 H 0.497860 0.580471 0.669603 0.057 Uiso 1 1 calc R U . . .
C7 C 0.3655(2) 0.4273(2) 0.58896(9) 0.0483(4) Uani 1 1 d . . . . .
H7 H 0.253053 0.456790 0.593273 0.058 Uiso 1 1 calc R U . . .
C8 C 0.8432(2) 0.5389(2) 0.67785(8) 0.0439(4) Uani 1 1 d . . . . .
C9 C 0.9917(2) 0.4538(2) 0.69181(9) 0.0472(4) Uani 1 1 d . . . . .
H9 H 0.992775 0.351220 0.668477 0.057 Uiso 1 1 calc R U . . .
C10 C 1.1373(2) 0.5217(2) 0.74023(9) 0.0474(4) Uani 1 1 d . . . . .
H10 H 1.235610 0.464484 0.747662 0.057 Uiso 1 1 calc R U . . .
C11 C 1.1403(2) 0.6713(2) 0.77761(8) 0.0458(4) Uani 1 1 d . . . . .
C12 C 0.9953(2) 0.7588(2) 0.76197(9) 0.0502(4) Uani 1 1 d . . . . .
H12 H 0.996344 0.862605 0.784565 0.060 Uiso 1 1 calc R U . . .
C13 C 0.8497(2) 0.6933(2) 0.71330(9) 0.0476(4) Uani 1 1 d . . . . .
H13 H 0.754531 0.753853 0.704149 0.057 Uiso 1 1 calc R U . . .
C14 C 1.2984(2) 0.7376(2) 0.83205(9) 0.0479(4) Uani 1 1 d . . . . .
H14A H 1.383150 0.657930 0.834733 0.057 Uiso 1 1 calc R U . . .
H14B H 1.357195 0.839552 0.816276 0.057 Uiso 1 1 calc R U . . .
C15 C 1.3798(2) 0.9081(2) 0.94084(9) 0.0489(4) Uani 1 1 d . . . . .
H15 H 1.394157 0.995104 0.907351 0.059 Uiso 1 1 calc R U . . .
C16 C 1.3058(2) 0.9838(2) 1.00263(10) 0.0520(4) Uani 1 1 d . . . . .
H16A H 1.290698 0.902453 1.037786 0.062 Uiso 1 1 calc R U . . .
H16B H 1.189519 1.015575 0.986691 0.062 Uiso 1 1 calc R U . . .
H1 H 0.152(3) 0.075(3) 0.4184(12) 0.078 Uiso 1 1 d D U . . .
H3 H 0.106(3) -0.169(3) 0.5668(12) 0.078 Uiso 1 1 d D U . . .
C17 C 1.4322(2) 1.1369(2) 1.03605(9) 0.0462(4) Uani 1 1 d . . . . .
H17A H 1.385041 1.181387 1.076804 0.055 Uiso 1 1 calc R U . . .
H17B H 1.439221 1.221837 1.002066 0.055 Uiso 1 1 calc R U . . .
C18 C 1.2287(2) 0.6200(2) 0.94225(9) 0.0513(4) Uani 1 1 d . . . . .
H18A H 1.219682 0.650865 0.991253 0.062 Uiso 1 1 calc R U . . .
H18B H 1.333446 0.563771 0.941308 0.062 Uiso 1 1 calc R U . . .
C19 C 1.0641(2) 0.5020(2) 0.91171(8) 0.0469(4) Uani 1 1 d . . . . .
C20 C 0.9012(2) 0.5614(2) 0.89553(9) 0.0493(4) Uani 1 1 d . . . . .
H20 H 0.890453 0.670471 0.909106 0.059 Uiso 1 1 calc R U . . .
C21 C 0.7549(2) 0.4601(2) 0.85942(9) 0.0470(4) Uani 1 1 d . . . . .
H21 H 0.647751 0.502929 0.848823 0.056 Uiso 1 1 calc R U . . .
C22 C 0.7647(2) 0.2954(2) 0.83862(8) 0.0431(4) Uani 1 1 d . . . . .
C23 C 0.9239(2) 0.2319(2) 0.86014(8) 0.0458(4) Uani 1 1 d . . . . .
H23 H 0.932107 0.120443 0.850102 0.055 Uiso 1 1 calc R U . . .
C24 C 1.0704(2) 0.3349(2) 0.89659(8) 0.0469(4) Uani 1 1 d . . . . .
H24 H 1.174654 0.290337 0.911055 0.056 Uiso 1 1 calc R U . . .
C25 C 0.6143(2) 0.1988(2) 0.79135(8) 0.0432(4) Uani 1 1 d . . . . .
C26 C 0.4376(2) 0.2190(2) 0.79883(8) 0.0448(4) Uani 1 1 d . . . . .
H26 H 0.414635 0.284178 0.837089 0.054 Uiso 1 1 calc R U . . .
C27 C 0.2963(2) 0.1442(2) 0.75053(8) 0.0452(4) Uani 1 1 d . . . . .
H27 H 0.179909 0.159711 0.756421 0.054 Uiso 1 1 calc R U . . .
C28 C 0.3284(2) 0.0453(2) 0.69293(8) 0.0436(4) Uani 1 1 d . . . . .
C29 C 0.5028(2) 0.0188(2) 0.68599(9) 0.0467(4) Uani 1 1 d . . . . .
H29 H 0.524746 -0.050326 0.648798 0.056 Uiso 1 1 calc R U . . .
C30 C 0.6445(2) 0.0953(2) 0.73451(9) 0.0460(4) Uani 1 1 d . . . . .
H30 H 0.760600 0.077536 0.729171 0.055 Uiso 1 1 calc R U . . .
C31 C 0.1762(2) -0.0257(2) 0.63960(8) 0.0452(4) Uani 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
O1 C1 1.280(2) . ?
O1 H1 0.872(16) . ?
O2 C1 1.262(2) . ?
O3 H3 0.860(17) . ?
O3 C31 1.272(2) . ?
O4 C31 1.268(2) . ?
N1 C14 1.465(2) . ?
N1 C15 1.485(2) . ?
N1 C18 1.469(2) . ?
C1 C2 1.479(2) . ?
C2 C3 1.395(2) . ?
C2 C7 1.389(2) . ?
C3 H3A 0.9300 . ?
C3 C4 1.387(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.398(2) . ?
C5 C6 1.405(2) . ?
C5 C8 1.487(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.387(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.403(2) . ?
C8 C13 1.393(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.390(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.380(2) . ?
C11 C12 1.397(2) . ?
C11 C14 1.514(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(2) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15 0.9800 . ?
C15 C16 1.508(2) . ?
C15 C17 1.539(2) 2_877 ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.535(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.515(2) . ?
C19 C20 1.392(2) . ?
C19 C24 1.386(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.386(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.395(2) . ?
C22 C23 1.400(2) . ?
C22 C25 1.481(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.396(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.399(2) . ?
C25 C30 1.403(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.384(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.397(2) . ?
C28 C29 1.393(2) . ?
C28 C31 1.482(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.392(2) . ?
C30 H30 0.9300 . ?

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
C1 O1 H1 109.5(17) . . ?
C31 O3 H3 109.6(17) . . ?
C14 N1 C15 109.74(13) . . ?
C14 N1 C18 112.41(13) . . ?
C18 N1 C15 114.18(13) . . ?
O1 C1 C2 117.28(14) . . ?
O2 C1 O1 122.93(14) . . ?
O2 C1 C2 119.79(14) . . ?
C3 C2 C1 120.34(14) . . ?
C7 C2 C1 120.34(14) . . ?
C7 C2 C3 119.31(15) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 C2 120.22(15) . . ?
C4 C3 H3A 119.9 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.14(15) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 117.97(15) . . ?
C4 C5 C8 120.61(14) . . ?
C6 C5 C8 121.41(15) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.89(15) . . ?
C7 C6 H6 119.6 . . ?
C2 C7 H7 119.8 . . ?
C6 C7 C2 120.43(15) . . ?
C6 C7 H7 119.8 . . ?
C9 C8 C5 120.15(15) . . ?
C13 C8 C5 122.38(15) . . ?
C13 C8 C9 117.45(14) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.52(16) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.0 . . ?
C11 C10 C9 121.99(16) . . ?
C11 C10 H10 119.0 . . ?
C10 C11 C12 117.48(15) . . ?
C10 C11 C14 120.34(15) . . ?
C12 C11 C14 122.16(15) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.10(16) . . ?
C13 C12 H12 119.5 . . ?
C8 C13 H13 119.3 . . ?
C12 C13 C8 121.34(15) . . ?
C12 C13 H13 119.3 . . ?
N1 C14 C11 113.95(13) . . ?
N1 C14 H14A 108.8 . . ?
N1 C14 H14B 108.8 . . ?
C11 C14 H14A 108.8 . . ?
C11 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
N1 C15 H15 106.4 . . ?
N1 C15 C16 111.47(13) . . ?
N1 C15 C17 114.93(14) . 2_877 ?
C16 C15 H15 106.4 . . ?
C16 C15 C17 110.70(14) . 2_877 ?
C17 C15 H15 106.4 2_877 . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 C17 110.54(14) . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C15 C17 H17A 109.5 2_877 . ?
C15 C17 H17B 109.5 2_877 . ?
C16 C17 C15 110.82(14) . 2_877 ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
N1 C18 H18A 109.1 . . ?
N1 C18 H18B 109.1 . . ?
N1 C18 C19 112.27(13) . . ?
H18A C18 H18B 107.9 . . ?
C19 C18 H18A 109.2 . . ?
C19 C18 H18B 109.1 . . ?
C20 C19 C18 120.04(16) . . ?
C24 C19 C18 122.08(15) . . ?
C24 C19 C20 117.84(15) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.81(16) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.50(15) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 C23 117.53(15) . . ?
C21 C22 C25 119.69(14) . . ?
C23 C22 C25 122.64(15) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.35(16) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 121.52(15) . . ?
C19 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C26 C25 C22 120.52(14) . . ?
C26 C25 C30 118.02(14) . . ?
C30 C25 C22 121.26(14) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.42(15) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.04(15) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C31 119.14(14) . . ?
C29 C28 C27 119.37(14) . . ?
C29 C28 C31 121.47(14) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.27(15) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 H30 119.6 . . ?
C29 C30 C25 120.81(15) . . ?
C29 C30 H30 119.6 . . ?
O3 C31 C28 117.71(14) . . ?
O4 C31 O3 123.45(14) . . ?
O4 C31 C28 118.83(14) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 O4 0.872(16) 1.752(17) 2.6129(18) 169(3) 2_556 yes
O3 H3 O2 0.860(17) 1.775(17) 2.6260(19) 170(3) 2_556 yes

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
O1 C1 C2 C3 1.0(2) . . . . ?
O1 C1 C2 C7 -179.01(16) . . . . ?
O2 C1 C2 C3 -178.64(16) . . . . ?
O2 C1 C2 C7 1.4(3) . . . . ?
N1 C15 C16 C17 -173.94(14) . . . . ?
N1 C18 C19 C20 -47.3(2) . . . . ?
N1 C18 C19 C24 130.33(17) . . . . ?
C1 C2 C3 C4 179.81(15) . . . . ?
C1 C2 C7 C6 178.89(15) . . . . ?
C2 C3 C4 C5 1.6(3) . . . . ?
C3 C2 C7 C6 -1.1(3) . . . . ?
C3 C4 C5 C6 -1.6(3) . . . . ?
C3 C4 C5 C8 177.34(15) . . . . ?
C4 C5 C6 C7 0.3(3) . . . . ?
C4 C5 C8 C9 -26.2(2) . . . . ?
C4 C5 C8 C13 155.57(17) . . . . ?
C5 C6 C7 C2 1.1(3) . . . . ?
C5 C8 C9 C10 -177.28(14) . . . . ?
C5 C8 C13 C12 176.63(15) . . . . ?
C6 C5 C8 C9 152.74(17) . . . . ?
C6 C5 C8 C13 -25.5(2) . . . . ?
C7 C2 C3 C4 -0.2(3) . . . . ?
C8 C5 C6 C7 -178.64(15) . . . . ?
C8 C9 C10 C11 1.8(3) . . . . ?
C9 C8 C13 C12 -1.7(2) . . . . ?
C9 C10 C11 C12 -3.9(2) . . . . ?
C9 C10 C11 C14 177.53(15) . . . . ?
C10 C11 C12 C13 3.3(3) . . . . ?
C10 C11 C14 N1 -123.13(17) . . . . ?
C11 C12 C13 C8 -0.5(3) . . . . ?
C12 C11 C14 N1 58.4(2) . . . . ?
C13 C8 C9 C10 1.1(2) . . . . ?
C14 N1 C15 C16 161.42(15) . . . . ?
C14 N1 C15 C17 -71.59(19) . . . 2_877 ?
C14 N1 C18 C19 -69.36(17) . . . . ?
C14 C11 C12 C13 -178.20(15) . . . . ?
C15 N1 C14 C11 -150.49(14) . . . . ?
C15 N1 C18 C19 164.79(13) . . . . ?
C15 C16 C17 C15 -56.9(2) . . . 2_877 ?
C17 C15 C16 C17 56.8(2) 2_877 . . . ?
C18 N1 C14 C11 81.29(17) . . . . ?
C18 N1 C15 C16 -71.35(19) . . . . ?
C18 N1 C15 C17 55.64(19) . . . 2_877 ?
C18 C19 C20 C21 171.77(15) . . . . ?
C18 C19 C24 C23 -171.58(15) . . . . ?
C19 C20 C21 C22 0.6(3) . . . . ?
C20 C19 C24 C23 6.1(2) . . . . ?
C20 C21 C22 C23 4.7(2) . . . . ?
C20 C21 C22 C25 -171.14(15) . . . . ?
C21 C22 C23 C24 -4.5(2) . . . . ?
C21 C22 C25 C26 -37.8(2) . . . . ?
C21 C22 C25 C30 136.98(17) . . . . ?
C22 C23 C24 C19 -0.9(2) . . . . ?
C22 C25 C26 C27 172.77(15) . . . . ?
C22 C25 C30 C29 -173.16(15) . . . . ?
C23 C22 C25 C26 146.60(16) . . . . ?
C23 C22 C25 C30 -38.6(2) . . . . ?
C24 C19 C20 C21 -6.0(2) . . . . ?
C25 C22 C23 C24 171.16(14) . . . . ?
C25 C26 C27 C28 0.3(3) . . . . ?
C26 C25 C30 C29 1.7(3) . . . . ?
C26 C27 C28 C29 2.0(3) . . . . ?
C26 C27 C28 C31 -176.47(15) . . . . ?
C27 C28 C29 C30 -2.5(3) . . . . ?
C27 C28 C31 O3 -168.23(16) . . . . ?
C27 C28 C31 O4 12.5(2) . . . . ?
C28 C29 C30 C25 0.6(3) . . . . ?
C29 C28 C31 O3 13.3(2) . . . . ?
C29 C28 C31 O4 -165.98(16) . . . . ?
C30 C25 C26 C27 -2.2(3) . . . . ?
C31 C28 C29 C30 176.02(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 2042906'
loop_
_audit_author_name
_audit_author_address
'Stuart Batten'
;Monash University
Australia
;
_audit_update_record             
;
2020-11-06 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;
_audit_creation_date             2020-09-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39.5 H39.5 N2.5 Na O9.5 Zn, C2 H8 N'
_chemical_formula_sum            'C41.50 H47.5 N3.50 Na O9.50 Zn'
_chemical_formula_weight         830.14
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   10.508(2)
_cell_length_b                   14.186(3)
_cell_length_c                   14.263(3)
_cell_angle_alpha                111.15(3)
_cell_angle_beta                 97.39(3)
_cell_angle_gamma                90.01(3)
_cell_volume                     1963.9(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5235
_cell_measurement_temperature    100
_cell_measurement_theta_max      23.255
_cell_measurement_theta_min      1.541
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             865
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.4348
_exptl_transmission_factor_min   0.2437
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_Laue_measured_fraction_full 0.927
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17505
_diffrn_reflns_point_group_measured_fraction_full 0.927
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        23.255
_diffrn_reflns_theta_max         23.255
_diffrn_reflns_theta_min         1.541
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_device_type  'Dectris Eiger 16M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3921
_reflns_number_total             5235
_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_data_collection       'AS QEGUI'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.006
_refine_diff_density_min         -1.376
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         5235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0853
_refine_ls_restrained_S_all      1.116
_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)+(0.1692P)²+1.0720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2361
_refine_ls_wR_factor_ref         0.2662
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O10(0.5) C41(0.5)
3.a Ternary CH refined with riding coordinates:
 C9(H9), C30(H30)
3.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C29(H29A,H29B),
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), N3(H3A,H3B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C14(H14), C15(H15), C18(H18),
 C19(H19), C20(H20), C24(H24), C25(H25), C27(H27), C28(H28), C35(H35), C36(H36)
3.d Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.7596(3) 0.6220(2) 0.9059(2) 0.0783(9) Uani 1 1 d . . . A 1
Zn1 Zn 0.74517(7) 0.83432(5) 1.07396(5) 0.0521(3) Uani 1 1 d . . . . .
O1 O 0.4816(5) 0.7606(3) 0.0608(3) 0.0610(12) Uani 1 1 d . . . . .
O2 O 0.6446(4) 0.8363(3) 0.1816(3) 0.0556(11) Uani 1 1 d . . . . .
O3 O 0.6438(5) 0.6991(4) 0.8603(4) 0.0658(13) Uani 1 1 d . . . . .
O4 O 0.6546(4) 0.8637(3) 0.9605(3) 0.0577(11) Uani 1 1 d . . . . .
O5 O 0.8521(5) 0.6125(4) 0.7804(4) 0.0798(15) Uani 1 1 d . . . . .
O6 O 0.8793(7) 0.5218(6) 0.8798(5) 0.109(2) Uani 1 1 d . . . . .
O7 O 0.8833(4) -0.0590(3) 0.1412(3) 0.0537(11) Uani 1 1 d . . . . .
O8 O 1.0420(4) -0.1674(3) 0.1309(4) 0.0618(12) Uani 1 1 d . . . . .
O9 O 0.8363(5) 0.7064(3) 1.0457(4) 0.0666(13) Uani 1 1 d . . . . .
O10 O 0.613(2) 0.5369(15) 0.9256(16) 0.160(7) Uiso 0.5 1 d . . P A 1
N1 N 0.2022(5) 0.8729(4) 0.5379(4) 0.0480(12) Uani 1 1 d . . . . .
N2 N 1.3142(5) 0.3384(4) 0.4788(4) 0.0541(13) Uani 1 1 d . . . . .
N4 N 0.500000 0.500000 1.000000 0.128(4) Uiso 1 2 d S . P A 1
C1 C 0.5335(6) 0.7957(4) 0.1526(5) 0.0508(15) Uani 1 1 d . . . . .
C2 C 1.0670(6) 0.1071(5) 0.2328(5) 0.0519(15) Uani 1 1 d . . . . .
H2 H 0.990539 0.120443 0.200165 0.062 Uiso 1 1 calc R U . . .
C3 C 0.3482(6) 0.7246(5) 0.2071(5) 0.0551(16) Uani 1 1 d . . . . .
H3 H 0.326595 0.681036 0.140119 0.066 Uiso 1 1 calc R U . . .
C4 C 0.2740(6) 0.7212(5) 0.2799(5) 0.0530(15) Uani 1 1 d . . . . .
H4 H 0.203307 0.675612 0.261067 0.064 Uiso 1 1 calc R U . . .
C5 C 0.3044(6) 0.7852(5) 0.3805(5) 0.0496(15) Uani 1 1 d . . . . .
C6 C 0.4087(6) 0.8543(5) 0.4065(5) 0.0498(15) Uani 1 1 d . . . . .
H6 H 0.428245 0.899377 0.473068 0.060 Uiso 1 1 calc R U . . .
C7 C 0.4840(6) 0.8567(5) 0.3342(5) 0.0498(15) Uani 1 1 d . . . . .
H7 H 0.555210 0.901801 0.353278 0.060 Uiso 1 1 calc R U . . .
C8 C 0.2257(6) 0.7762(5) 0.4589(5) 0.0535(16) Uani 1 1 d . . . . .
H8A H 0.143426 0.742349 0.424199 0.064 Uiso 1 1 calc R U . . .
H8B H 0.269410 0.733636 0.491497 0.064 Uiso 1 1 calc R U . . .
C9 C 0.1085(5) 0.9321(4) 0.4978(5) 0.0460(14) Uani 1 1 d . . . . .
H9 H 0.130921 0.927258 0.431714 0.055 Uiso 1 1 calc R U . . .
C10 C -0.0311(6) 0.8930(5) 0.4798(5) 0.0516(15) Uani 1 1 d . . . . .
H10A H -0.056769 0.895620 0.543597 0.062 Uiso 1 1 calc R U . . .
H10B H -0.038852 0.822921 0.433802 0.062 Uiso 1 1 calc R U . . .
C11 C 0.1214(6) 1.0443(4) 0.5654(5) 0.0481(14) Uani 1 1 d . . . . .
H11A H 0.209515 1.069280 0.572858 0.058 Uiso 1 1 calc R U . . .
H11B H 0.101314 1.052258 0.632223 0.058 Uiso 1 1 calc R U . . .
C12 C 0.1654(6) 0.8537(5) 0.6254(5) 0.0518(15) Uani 1 1 d . . . . .
H12A H 0.105606 0.795197 0.601347 0.062 Uiso 1 1 calc R U . . .
H12B H 0.121810 0.911401 0.665904 0.062 Uiso 1 1 calc R U . . .
C13 C 0.2800(6) 0.8350(5) 0.6916(5) 0.0513(15) Uani 1 1 d . . . . .
C14 C 0.3667(6) 0.9154(5) 0.7494(5) 0.0529(16) Uani 1 1 d . . . . .
H14 H 0.355942 0.978757 0.744847 0.063 Uiso 1 1 calc R U . . .
C15 C 0.4694(7) 0.9010(5) 0.8139(5) 0.0560(16) Uani 1 1 d . . . . .
H15 H 0.524620 0.955766 0.854568 0.067 Uiso 1 1 calc R U . . .
C16 C 0.4912(6) 0.8053(5) 0.8186(5) 0.0519(16) Uani 1 1 d . . . . .
C17 C 0.6051(6) 0.7878(5) 0.8844(5) 0.0547(16) Uani 1 1 d . . . . .
C18 C 0.4045(6) 0.7239(5) 0.7589(5) 0.0526(15) Uani 1 1 d . . . . .
H18 H 0.418131 0.659602 0.760174 0.063 Uiso 1 1 calc R U . . .
C19 C 0.2981(6) 0.7393(5) 0.6978(5) 0.0536(16) Uani 1 1 d . . . . .
H19 H 0.238910 0.685953 0.660976 0.064 Uiso 1 1 calc R U . . .
C20 C 1.1546(6) 0.1876(5) 0.2927(5) 0.0555(16) Uani 1 1 d . . . . .
H20 H 1.136278 0.253594 0.299138 0.067 Uiso 1 1 calc R U . . .
C21 C 0.4540(6) 0.7919(4) 0.2329(5) 0.0494(15) Uani 1 1 d . . . . .
C22 C 0.9039(7) 0.5412(6) 0.8062(5) 0.069(2) Uani 1 1 d . . . . .
C23 C 1.0053(7) 0.4839(5) 0.7444(5) 0.0621(18) Uani 1 1 d . . . . .
C24 C 1.0782(8) 0.4155(6) 0.7743(6) 0.071(2) Uani 1 1 d . . . . .
H24 H 1.064491 0.405029 0.832991 0.085 Uiso 1 1 calc R U . . .
C25 C 1.1718(7) 0.3621(6) 0.7180(6) 0.0660(19) Uani 1 1 d . . . . .
H25 H 1.220819 0.317757 0.740259 0.079 Uiso 1 1 calc R U . . .
C26 C 1.1922(6) 0.3749(5) 0.6283(5) 0.0568(17) Uani 1 1 d . . . . .
C27 C 1.1158(6) 0.4424(5) 0.5960(5) 0.0581(17) Uani 1 1 d . . . . .
H27 H 1.125605 0.450191 0.535306 0.070 Uiso 1 1 calc R U . . .
C28 C 1.0252(7) 0.4975(6) 0.6553(6) 0.0653(18) Uani 1 1 d . . . . .
H28 H 0.977770 0.543853 0.634995 0.078 Uiso 1 1 calc R U . . .
C29 C 1.2898(7) 0.3119(5) 0.5656(6) 0.0619(18) Uani 1 1 d . . . . .
H29A H 1.370423 0.318880 0.609670 0.074 Uiso 1 1 calc R U . . .
H29B H 1.260144 0.241340 0.540567 0.074 Uiso 1 1 calc R U . . .
C30 C 1.3969(6) 0.4336(5) 0.5106(5) 0.0517(15) Uani 1 1 d . . . . .
H30 H 1.367661 0.481933 0.571668 0.062 Uiso 1 1 calc R U . . .
C31 C 1.3797(6) 0.4804(5) 0.4291(5) 0.0531(15) Uani 1 1 d . . . . .
H31A H 1.406772 0.433641 0.367255 0.064 Uiso 1 1 calc R U . . .
H31B H 1.289501 0.491603 0.414478 0.064 Uiso 1 1 calc R U . . .
C32 C 1.4569(6) 0.5797(5) 0.4624(5) 0.0523(15) Uani 1 1 d . . . . .
H32A H 1.425462 0.628042 0.521246 0.063 Uiso 1 1 calc R U . . .
H32B H 1.445357 0.606438 0.408318 0.063 Uiso 1 1 calc R U . . .
C33 C 1.3683(6) 0.2538(5) 0.4031(6) 0.0600(17) Uani 1 1 d . . . . .
H33A H 1.437256 0.227590 0.437308 0.072 Uiso 1 1 calc R U . . .
H33B H 1.404770 0.278445 0.356706 0.072 Uiso 1 1 calc R U . . .
C34 C 1.2697(6) 0.1685(4) 0.3429(5) 0.0534(16) Uani 1 1 d . . . . .
C35 C 1.2946(6) 0.0687(5) 0.3303(5) 0.0524(15) Uani 1 1 d . . . . .
H35 H 1.371100 0.055389 0.362754 0.063 Uiso 1 1 calc R U . . .
C36 C 1.2097(6) -0.0115(5) 0.2711(5) 0.0506(15) Uani 1 1 d . . . . .
H36 H 1.229287 -0.077427 0.264038 0.061 Uiso 1 1 calc R U . . .
C37 C 1.0931(6) 0.0079(4) 0.2217(5) 0.0497(15) Uani 1 1 d . . . . .
C38 C 0.9990(7) -0.0799(5) 0.1603(5) 0.0547(16) Uani 1 1 d . . . . .
C41 C 0.488(2) 0.5146(16) 0.8831(16) 0.099(6) Uiso 0.5 1 d . . P A 1
C42 C 0.6235(15) 0.5351(11) 1.0276(12) 0.152(5) Uiso 1 1 d . . . A 1
N3 N 1.2305(6) 0.8009(4) 1.0091(4) 0.0644(15) Uani 1 1 d . . . . .
H3A H 1.192220 0.813429 1.064198 0.077 Uiso 1 1 calc R U . . .
H3B H 1.311463 0.787183 1.024261 0.077 Uiso 1 1 calc R U . . .
C39 C 1.2304(7) 0.8928(6) 0.9833(6) 0.071(2) Uani 1 1 d . . . . .
H39A H 1.265894 0.878731 0.921207 0.107 Uiso 1 1 calc R U . . .
H39B H 1.281377 0.946185 1.036935 0.107 Uiso 1 1 calc R U . . .
H39C H 1.143879 0.913253 0.975153 0.107 Uiso 1 1 calc R U . . .
C40 C 1.1647(9) 0.7098(7) 0.9267(7) 0.088(3) Uani 1 1 d . . . . .
H40A H 1.209432 0.692235 0.868524 0.132 Uiso 1 1 calc R U . . .
H40B H 1.077814 0.724278 0.908331 0.132 Uiso 1 1 calc R U . . .
H40C H 1.164543 0.654308 0.950075 0.132 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
Na1 O3 1.846(6) . ?
Na1 O5 2.107(6) . ?
Na1 O6 1.866(8) . ?
Na1 O9 1.981(6) . ?
Na1 O10 2.07(2) . ?
Zn1 O2 1.965(4) 1_556 ?
Zn1 O4 1.947(4) . ?
Zn1 O7 1.978(4) 1_566 ?
Zn1 O9 1.986(5) . ?
O1 C1 1.267(8) . ?
O2 C1 1.253(8) . ?
O3 C17 1.261(8) . ?
O4 C17 1.273(8) . ?
O5 C22 1.294(10) . ?
O6 C22 1.233(9) . ?
O7 C38 1.270(8) . ?
O8 C38 1.264(8) . ?
O10 C41 1.35(3) . ?
O10 C42 1.45(2) . ?
N1 C8 1.473(8) . ?
N1 C9 1.484(7) . ?
N1 C12 1.466(7) . ?
N2 C29 1.468(9) . ?
N2 C30 1.496(8) . ?
N2 C33 1.467(8) . ?
N4 N4 0.0000 2_667 ?
N4 C41 1.74(2) 2_667 ?
N4 C41 1.74(2) . ?
N4 C42 1.347(15) . ?
N4 C42 1.347(15) 2_667 ?
C1 C21 1.518(9) . ?
C2 H2 0.9300 . ?
C2 C20 1.405(9) . ?
C2 C37 1.390(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(9) . ?
C3 C21 1.387(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.387(9) . ?
C5 C6 1.390(9) . ?
C5 C8 1.513(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.388(9) . ?
C7 H7 0.9300 . ?
C7 C21 1.398(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9 0.9800 . ?
C9 C10 1.525(8) . ?
C9 C11 1.530(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.537(8) 2_576 ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.516(8) . ?
C13 C14 1.392(9) . ?
C13 C19 1.403(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.391(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.400(9) . ?
C16 C17 1.502(9) . ?
C16 C18 1.406(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.394(9) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C20 C34 1.402(9) . ?
C22 C23 1.516(11) . ?
C23 C24 1.388(11) . ?
C23 C28 1.393(10) . ?
C24 H24 0.9300 . ?
C24 C25 1.397(11) . ?
C25 H25 0.9300 . ?
C25 C26 1.398(10) . ?
C26 C27 1.412(9) . ?
C26 C29 1.520(10) . ?
C27 H27 0.9300 . ?
C27 C28 1.401(10) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30 0.9800 . ?
C30 C31 1.526(9) . ?
C30 C32 1.563(8) 2_866 ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.512(9) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.515(9) . ?
C34 C35 1.390(8) . ?
C35 H35 0.9300 . ?
C35 C36 1.384(9) . ?
C36 H36 0.9300 . ?
C36 C37 1.411(9) . ?
C37 C38 1.512(9) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 C39 1.477(9) . ?
N3 C40 1.491(10) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Na1 O5 85.4(3) . . ?
O3 Na1 O6 150.0(3) . . ?
O3 Na1 O9 107.4(3) . . ?
O3 Na1 O10 91.6(6) . . ?
O6 Na1 O5 67.9(3) . . ?
O6 Na1 O9 98.2(3) . . ?
O6 Na1 O10 97.0(6) . . ?
O9 Na1 O5 120.9(3) . . ?
O9 Na1 O10 104.3(6) . . ?
O10 Na1 O5 133.5(6) . . ?
O2 Zn1 O7 105.29(18) 1_556 1_566 ?
O2 Zn1 O9 103.58(19) 1_556 . ?
O4 Zn1 O2 116.61(19) . 1_556 ?
O4 Zn1 O7 107.26(18) . 1_566 ?
O4 Zn1 O9 118.9(2) . . ?
O7 Zn1 O9 103.81(19) 1_566 . ?
C1 O2 Zn1 116.0(4) . 1_554 ?
C17 O3 Na1 141.7(5) . . ?
C17 O4 Zn1 116.3(4) . . ?
C22 O5 Na1 78.4(4) . . ?
C22 O6 Na1 90.1(6) . . ?
C38 O7 Zn1 121.9(4) . 1_544 ?
Na1 O9 Zn1 103.6(2) . . ?
C41 O10 Na1 133.5(17) . . ?
C41 O10 C42 108.0(19) . . ?
C42 O10 Na1 113.2(14) . . ?
C8 N1 C9 111.9(5) . . ?
C12 N1 C8 109.4(5) . . ?
C12 N1 C9 113.5(5) . . ?
C29 N2 C30 112.3(5) . . ?
C33 N2 C29 110.8(5) . . ?
C33 N2 C30 111.6(5) . . ?
N4 N4 C41 0(10) 2_667 . ?
N4 N4 C41 0(10) 2_667 2_667 ?
N4 N4 C42 0(10) 2_667 . ?
N4 N4 C42 0(10) 2_667 2_667 ?
C41 N4 C41 180.0(14) . 2_667 ?
C42 N4 C41 93.9(10) 2_667 2_667 ?
C42 N4 C41 93.9(10) . . ?
C42 N4 C41 86.1(10) 2_667 . ?
C42 N4 C41 86.1(10) . 2_667 ?
C42 N4 C42 180.0 . 2_667 ?
O1 C1 C21 117.8(6) . . ?
O2 C1 O1 124.3(6) . . ?
O2 C1 C21 117.9(6) . . ?
C20 C2 H2 119.6 . . ?
C37 C2 H2 119.6 . . ?
C37 C2 C20 120.8(6) . . ?
C4 C3 H3 119.5 . . ?
C21 C3 H3 119.5 . . ?
C21 C3 C4 121.0(6) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(6) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 118.7(6) . . ?
C4 C5 C8 119.4(6) . . ?
C6 C5 C8 121.9(6) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.8(6) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C21 120.6(6) . . ?
C21 C7 H7 119.7 . . ?
N1 C8 C5 115.1(5) . . ?
N1 C8 H8A 108.5 . . ?
N1 C8 H8B 108.5 . . ?
C5 C8 H8A 108.5 . . ?
C5 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
N1 C9 H9 106.7 . . ?
N1 C9 C10 114.8(5) . . ?
N1 C9 C11 111.2(5) . . ?
C10 C9 H9 106.7 . . ?
C10 C9 C11 110.1(5) . . ?
C11 C9 H9 106.7 . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
C9 C10 C11 111.7(5) . 2_576 ?
H10A C10 H10B 107.9 . . ?
C11 C10 H10A 109.3 2_576 . ?
C11 C10 H10B 109.3 2_576 . ?
C9 C11 C10 111.4(5) . 2_576 ?
C9 C11 H11A 109.4 . . ?
C9 C11 H11B 109.4 . . ?
C10 C11 H11A 109.4 2_576 . ?
C10 C11 H11B 109.4 2_576 . ?
H11A C11 H11B 108.0 . . ?
N1 C12 H12A 109.1 . . ?
N1 C12 H12B 109.1 . . ?
N1 C12 C13 112.5(5) . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C14 C13 C12 119.0(5) . . ?
C14 C13 C19 119.6(6) . . ?
C19 C13 C12 121.4(6) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(6) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 121.1(6) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C17 121.6(6) . . ?
C15 C16 C18 118.7(6) . . ?
C18 C16 C17 119.7(6) . . ?
O3 C17 O4 125.1(6) . . ?
O3 C17 C16 117.6(6) . . ?
O4 C17 C16 117.3(6) . . ?
C16 C18 H18 119.9 . . ?
C19 C18 C16 120.2(6) . . ?
C19 C18 H18 119.9 . . ?
C13 C19 H19 119.9 . . ?
C18 C19 C13 120.3(6) . . ?
C18 C19 H19 119.9 . . ?
C2 C20 H20 120.0 . . ?
C34 C20 C2 120.1(6) . . ?
C34 C20 H20 120.0 . . ?
C3 C21 C1 120.6(6) . . ?
C3 C21 C7 118.3(6) . . ?
C7 C21 C1 121.1(5) . . ?
O5 C22 C23 116.5(6) . . ?
O6 C22 O5 123.6(8) . . ?
O6 C22 C23 119.8(8) . . ?
C24 C23 C22 120.7(7) . . ?
C24 C23 C28 118.8(7) . . ?
C28 C23 C22 120.6(7) . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.3(7) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.4(7) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C27 118.5(7) . . ?
C25 C26 C29 119.3(6) . . ?
C27 C26 C29 122.0(6) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.1(6) . . ?
C28 C27 H27 119.9 . . ?
C23 C28 C27 120.9(7) . . ?
C23 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
N2 C29 C26 115.2(6) . . ?
N2 C29 H29A 108.5 . . ?
N2 C29 H29B 108.5 . . ?
C26 C29 H29A 108.5 . . ?
C26 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
N2 C30 H30 107.4 . . ?
N2 C30 C31 110.8(5) . . ?
N2 C30 C32 114.4(5) . 2_866 ?
C31 C30 H30 107.4 . . ?
C31 C30 C32 109.1(5) . 2_866 ?
C32 C30 H30 107.4 2_866 . ?
C30 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
C32 C31 C30 111.5(5) . . ?
C32 C31 H31A 109.3 . . ?
C32 C31 H31B 109.3 . . ?
C30 C32 H32A 109.3 2_866 . ?
C30 C32 H32B 109.3 2_866 . ?
C31 C32 C30 111.5(5) . 2_866 ?
C31 C32 H32A 109.3 . . ?
C31 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
N2 C33 H33A 109.0 . . ?
N2 C33 H33B 109.0 . . ?
N2 C33 C34 113.0(5) . . ?
H33A C33 H33B 107.8 . . ?
C34 C33 H33A 109.0 . . ?
C34 C33 H33B 109.0 . . ?
C20 C34 C33 120.6(5) . . ?
C35 C34 C20 118.3(6) . . ?
C35 C34 C33 120.9(6) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 C34 122.4(6) . . ?
C36 C35 H35 118.8 . . ?
C35 C36 H36 120.4 . . ?
C35 C36 C37 119.3(6) . . ?
C37 C36 H36 120.4 . . ?
C2 C37 C36 119.1(6) . . ?
C2 C37 C38 122.0(6) . . ?
C36 C37 C38 118.8(5) . . ?
O7 C38 C37 117.0(6) . . ?
O8 C38 O7 125.4(6) . . ?
O8 C38 C37 117.6(6) . . ?
O10 C41 N4 73.5(13) . . ?
O10 C41 N4 73.5(13) . 2_667 ?
N4 C41 N4 0.0 2_667 . ?
N4 C42 O10 84.1(13) 2_667 . ?
N4 C42 O10 84.1(13) . . ?
N4 C42 N4 0.0 . 2_667 ?
H3A N3 H3B 107.6 . . ?
C39 N3 H3A 108.7 . . ?
C39 N3 H3B 108.7 . . ?
C39 N3 C40 114.2(6) . . ?
C40 N3 H3A 108.7 . . ?
C40 N3 H3B 108.7 . . ?
N3 C39 H39A 109.5 . . ?
N3 C39 H39B 109.5 . . ?
N3 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N3 C40 H40A 109.5 . . ?
N3 C40 H40B 109.5 . . ?
N3 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3A O8 0.89 1.92 2.733(7) 151.7 1_566 yes
N3 H3B O1 0.89 1.87 2.764(8) 178.1 1_656 yes

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
Na1 O3 C17 O4 6.3(11) . . . . ?
Na1 O3 C17 C16 -173.3(5) . . . . ?
Na1 O5 C22 O6 -2.1(7) . . . . ?
Na1 O5 C22 C23 -178.5(6) . . . . ?
Na1 O6 C22 O5 2.3(8) . . . . ?
Na1 O6 C22 C23 178.7(6) . . . . ?
Na1 O10 C41 N4 -156.9(19) . . . 2_667 ?
Na1 O10 C41 N4 -156.9(19) . . . . ?
Na1 O10 C42 N4 164.6(11) . . . 2_667 ?
Na1 O10 C42 N4 164.6(11) . . . . ?
Zn1 O2 C1 O1 -4.7(8) 1_554 . . . ?
Zn1 O2 C1 C21 177.8(4) 1_554 . . . ?
Zn1 O4 C17 O3 -25.7(8) . . . . ?
Zn1 O4 C17 C16 153.8(4) . . . . ?
Zn1 O7 C38 O8 7.5(9) 1_544 . . . ?
Zn1 O7 C38 C37 -173.7(4) 1_544 . . . ?
O1 C1 C21 C3 21.0(8) . . . . ?
O1 C1 C21 C7 -158.2(6) . . . . ?
O2 C1 C21 C3 -161.3(6) . . . . ?
O2 C1 C21 C7 19.5(8) . . . . ?
O3 Na1 O6 C22 27.5(9) . . . . ?
O5 Na1 O3 C17 -113.5(7) . . . . ?
O5 Na1 O6 C22 -1.3(4) . . . . ?
O5 C22 C23 C24 171.4(7) . . . . ?
O5 C22 C23 C28 -9.8(10) . . . . ?
O6 Na1 O3 C17 -140.1(8) . . . . ?
O6 C22 C23 C24 -5.2(11) . . . . ?
O6 C22 C23 C28 173.6(7) . . . . ?
O9 Na1 O3 C17 7.5(8) . . . . ?
O9 Na1 O6 C22 -121.4(5) . . . . ?
O10 Na1 O3 C17 113.0(9) . . . . ?
O10 Na1 O6 C22 133.0(8) . . . . ?
N1 C9 C10 C11 -177.9(5) . . . 2_576 ?
N1 C9 C11 C10 176.0(5) . . . 2_576 ?
N1 C12 C13 C14 70.5(7) . . . . ?
N1 C12 C13 C19 -111.4(6) . . . . ?
N2 C30 C31 C32 176.9(5) . . . . ?
N2 C33 C34 C20 53.5(8) . . . . ?
N2 C33 C34 C35 -130.9(6) . . . . ?
N4 N4 C41 O10 0.0 2_667 . . . ?
N4 N4 C42 O10 0.0 2_667 . . . ?
C2 C20 C34 C33 176.7(6) . . . . ?
C2 C20 C34 C35 0.9(9) . . . . ?
C2 C37 C38 O7 -17.9(9) . . . . ?
C2 C37 C38 O8 161.0(6) . . . . ?
C3 C4 C5 C6 1.4(9) . . . . ?
C3 C4 C5 C8 -177.0(6) . . . . ?
C4 C3 C21 C1 -179.4(6) . . . . ?
C4 C3 C21 C7 -0.2(9) . . . . ?
C4 C5 C6 C7 -2.4(9) . . . . ?
C4 C5 C8 N1 -142.5(6) . . . . ?
C5 C6 C7 C21 2.2(9) . . . . ?
C6 C5 C8 N1 39.1(8) . . . . ?
C6 C7 C21 C1 178.4(5) . . . . ?
C6 C7 C21 C3 -0.8(9) . . . . ?
C8 N1 C9 C10 75.2(6) . . . . ?
C8 N1 C9 C11 -158.9(5) . . . . ?
C8 N1 C12 C13 78.6(6) . . . . ?
C8 C5 C6 C7 176.0(5) . . . . ?
C9 N1 C8 C5 72.4(7) . . . . ?
C9 N1 C12 C13 -155.7(5) . . . . ?
C10 C9 C11 C10 -55.5(7) . . . 2_576 ?
C11 C9 C10 C11 55.7(7) . . . 2_576 ?
C12 N1 C8 C5 -161.0(5) . . . . ?
C12 N1 C9 C10 -49.1(7) . . . . ?
C12 N1 C9 C11 76.7(6) . . . . ?
C12 C13 C14 C15 177.3(6) . . . . ?
C12 C13 C19 C18 179.8(6) . . . . ?
C13 C14 C15 C16 3.0(9) . . . . ?
C14 C13 C19 C18 -2.1(9) . . . . ?
C14 C15 C16 C17 177.2(6) . . . . ?
C14 C15 C16 C18 -2.0(9) . . . . ?
C15 C16 C17 O3 -156.0(6) . . . . ?
C15 C16 C17 O4 24.4(8) . . . . ?
C15 C16 C18 C19 -1.1(9) . . . . ?
C16 C18 C19 C13 3.1(9) . . . . ?
C17 C16 C18 C19 179.8(6) . . . . ?
C18 C16 C17 O3 23.1(8) . . . . ?
C18 C16 C17 O4 -156.5(6) . . . . ?
C19 C13 C14 C15 -0.9(9) . . . . ?
C20 C2 C37 C36 -0.4(9) . . . . ?
C20 C2 C37 C38 178.2(6) . . . . ?
C20 C34 C35 C36 -0.6(10) . . . . ?
C21 C3 C4 C5 -0.2(9) . . . . ?
C22 C23 C24 C25 179.9(6) . . . . ?
C22 C23 C28 C27 -177.9(6) . . . . ?
C23 C24 C25 C26 -1.4(11) . . . . ?
C24 C23 C28 C27 0.9(11) . . . . ?
C24 C25 C26 C27 -0.4(10) . . . . ?
C24 C25 C26 C29 -176.9(6) . . . . ?
C25 C26 C27 C28 2.3(10) . . . . ?
C25 C26 C29 N2 -173.8(6) . . . . ?
C26 C27 C28 C23 -2.7(10) . . . . ?
C27 C26 C29 N2 9.8(9) . . . . ?
C28 C23 C24 C25 1.1(11) . . . . ?
C29 N2 C30 C31 -158.6(5) . . . . ?
C29 N2 C30 C32 77.6(7) . . . 2_866 ?
C29 N2 C33 C34 74.1(7) . . . . ?
C29 C26 C27 C28 178.8(6) . . . . ?
C30 N2 C29 C26 75.8(7) . . . . ?
C30 N2 C33 C34 -160.0(5) . . . . ?
C30 C31 C32 C30 57.7(8) . . . 2_866 ?
C32 C30 C31 C32 -56.3(7) 2_866 . . . ?
C33 N2 C29 C26 -158.6(6) . . . . ?
C33 N2 C30 C31 76.3(7) . . . . ?
C33 N2 C30 C32 -47.6(7) . . . 2_866 ?
C33 C34 C35 C36 -176.4(6) . . . . ?
C34 C35 C36 C37 -0.2(10) . . . . ?
C35 C36 C37 C2 0.7(9) . . . . ?
C35 C36 C37 C38 -177.9(5) . . . . ?
C36 C37 C38 O7 160.7(6) . . . . ?
C36 C37 C38 O8 -20.4(8) . . . . ?
C37 C2 C20 C34 -0.5(9) . . . . ?
C41 O10 C42 N4 6.8(17) . . . . ?
C41 O10 C42 N4 6.8(17) . . . 2_667 ?
C41 N4 C42 O10 175.0(13) 2_667 . . . ?
C41 N4 C42 O10 -5.0(13) . . . . ?
C41 N4 C42 N4 0(100) . . . 2_667 ?
C41 N4 C42 N4 0(100) 2_667 . . 2_667 ?
C42 O10 C41 N4 -5.4(14) . . . . ?
C42 O10 C41 N4 -5.4(14) . . . 2_667 ?
C42 N4 C41 O10 -174.4(14) 2_667 . . . ?
C42 N4 C41 O10 5.6(14) . . . . ?
C42 N4 C41 N4 0(100) 2_667 . . 2_667 ?
C42 N4 C41 N4 0(100) . . . 2_667 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2042904'
loop_
_audit_author_name
_audit_author_address
'Stuart Batten'
;Monash University
Australia
;
_audit_update_record             
;
2020-11-06 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;
_audit_creation_date             2020-03-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H72 Cd2 N4 O14'
_chemical_formula_sum            'C68 H72 Cd2 N4 O14'
_chemical_formula_weight         1394.09
_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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   22.930(5)
_cell_length_b                   17.330(4)
_cell_length_c                   8.0300(16)
_cell_angle_alpha                90
_cell_angle_beta                 95.24(3)
_cell_angle_gamma                90
_cell_volume                     3177.6(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6487
_cell_measurement_theta_min      0.892
_cell_measurement_theta_max      26.371

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   0.3584
_exptl_transmission_factor_max   0.4332
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.738
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.710757
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_measurement_device_type  'Dectris Eiger 16M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63679
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         0.892
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6487
_reflns_number_gt                5726
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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_data_collection       'AS QEGUI'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.409
_refine_diff_density_min         -1.410
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         6487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0320
_refine_ls_restrained_S_all      1.061
_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)+(0.0455P)²+2.2792P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0839
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O5(H5A,H5B), O7(H7A,H7B)
2.b Ternary CH refined with riding coordinates:
 C15(H15)
2.c Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B)
2.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C20(H20), C21(H21), C23(H23), C24(H24), C26(H26), C27(H27), C30(H30), C31(H31),
  C32(H32)
2.e Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.94762(2) 0.37610(2) 1.04984(2) 0.03231(7) Uani 1 1 d . . . . .
O1 O 0.02772(8) 0.29654(11) -0.0832(2) 0.0438(4) Uani 1 1 d . . . . .
O2 O 0.04819(8) 0.38848(10) 0.1021(2) 0.0372(4) Uani 1 1 d . . . . .
O3 O 0.88323(7) 0.31392(10) 0.8717(2) 0.0377(4) Uani 1 1 d . . . . .
O4 O 0.83688(8) 0.41269(11) 0.9729(2) 0.0415(4) Uani 1 1 d . . . . .
O5 O 0.95195(7) 0.46032(10) 0.8283(2) 0.0375(4) Uani 1 1 d . . . . .
H5A H 0.943858 0.505882 0.859387 0.056 Uiso 1 1 d R U . . .
H5B H 0.987157 0.463481 0.802485 0.056 Uiso 1 1 d R U . . .
O6 O 0.93949(7) 0.48186(9) 1.2226(2) 0.0356(4) Uani 1 1 d . . . . .
O7 O 0.94480(8) 0.30296(11) 1.2779(2) 0.0450(4) Uani 1 1 d . . . . .
H7A H 0.919122 0.267878 1.259069 0.068 Uiso 1 1 d R U . . .
H7B H 0.976922 0.278504 1.295834 0.068 Uiso 1 1 d R U . . .
N1 N 0.52189(9) 0.39268(13) -0.2266(3) 0.0384(5) Uani 1 1 d . . . . .
N2 N 0.89065(9) 0.54515(12) 1.4133(2) 0.0359(4) Uani 1 1 d . . . . .
C1 C 0.06348(10) 0.34055(14) -0.0055(3) 0.0336(5) Uani 1 1 d . . . . .
C2 C 0.12674(10) 0.33888(13) -0.0395(3) 0.0317(5) Uani 1 1 d . . . . .
C3 C 0.16445(11) 0.39821(14) 0.0183(3) 0.0343(5) Uani 1 1 d . . . . .
H3 H 0.150477 0.438149 0.081000 0.041 Uiso 1 1 calc R U . . .
C4 C 0.22248(11) 0.39822(15) -0.0168(3) 0.0369(5) Uani 1 1 d . . . . .
H4 H 0.246865 0.438565 0.021584 0.044 Uiso 1 1 calc R U . . .
C5 C 0.24493(11) 0.33850(14) -0.1089(3) 0.0351(5) Uani 1 1 d . . . . .
C6 C 0.20651(11) 0.27957(14) -0.1681(3) 0.0373(5) Uani 1 1 d . . . . .
H6 H 0.220245 0.239505 -0.230940 0.045 Uiso 1 1 calc R U . . .
C7 C 0.14846(11) 0.28035(14) -0.1341(3) 0.0358(5) Uani 1 1 d . . . . .
H7 H 0.123603 0.241013 -0.175398 0.043 Uiso 1 1 calc R U . . .
C8 C 0.30732(11) 0.33756(14) -0.1416(3) 0.0376(5) Uani 1 1 d . . . . .
C9 C 0.35077(11) 0.36315(15) -0.0218(3) 0.0412(6) Uani 1 1 d . . . . .
H9 H 0.340141 0.384037 0.077755 0.049 Uiso 1 1 calc R U . . .
C10 C 0.40947(12) 0.35808(16) -0.0481(4) 0.0446(6) Uani 1 1 d . . . . .
H10 H 0.437563 0.375282 0.034451 0.054 Uiso 1 1 calc R U . . .
C11 C 0.42716(12) 0.32780(15) -0.1952(3) 0.0424(6) Uani 1 1 d . . . . .
C12 C 0.38363(13) 0.30622(18) -0.3181(4) 0.0505(7) Uani 1 1 d . . . . .
H12 H 0.394185 0.288589 -0.420571 0.061 Uiso 1 1 calc R U . . .
C13 C 0.32489(12) 0.31035(17) -0.2916(4) 0.0492(7) Uani 1 1 d . . . . .
H13 H 0.296790 0.294651 -0.375572 0.059 Uiso 1 1 calc R U . . .
C14 C 0.49103(12) 0.31878(16) -0.2203(4) 0.0445(6) Uani 1 1 d . . . . .
H14A H 0.509702 0.287991 -0.129649 0.053 Uiso 1 1 calc R U . . .
H14B H 0.494574 0.291052 -0.323837 0.053 Uiso 1 1 calc R U . . .
C15 C 0.49776(10) 0.44312(14) -0.3638(3) 0.0370(5) Uani 1 1 d . . . . .
H15 H 0.455068 0.441862 -0.362716 0.044 Uiso 1 1 calc R U . . .
C16 C 0.51671(11) 0.52622(15) -0.3282(3) 0.0405(5) Uani 1 1 d . . . . .
H16A H 0.558998 0.529729 -0.325719 0.049 Uiso 1 1 calc R U . . .
H16B H 0.505644 0.541297 -0.219057 0.049 Uiso 1 1 calc R U . . .
C17 C 0.48874(12) 0.58158(15) -0.4603(3) 0.0407(5) Uani 1 1 d . . . . .
H17A H 0.503557 0.633317 -0.437737 0.049 Uiso 1 1 calc R U . . .
H17B H 0.446670 0.582448 -0.454560 0.049 Uiso 1 1 calc R U . . .
C18 C 0.58470(11) 0.37842(16) -0.2292(3) 0.0423(6) Uani 1 1 d . . . . .
H18A H 0.601582 0.419753 -0.290606 0.051 Uiso 1 1 calc R U . . .
H18B H 0.590108 0.330687 -0.288970 0.051 Uiso 1 1 calc R U . . .
C19 C 0.61744(11) 0.37291(15) -0.0580(3) 0.0378(5) Uani 1 1 d . . . . .
C20 C 0.65407(11) 0.31094(15) -0.0153(3) 0.0399(5) Uani 1 1 d . . . . .
H20 H 0.654534 0.268978 -0.087366 0.048 Uiso 1 1 calc R U . . .
C21 C 0.68996(11) 0.31063(15) 0.1330(3) 0.0378(5) Uani 1 1 d . . . . .
H21 H 0.714313 0.268573 0.158861 0.045 Uiso 1 1 calc R U . . .
C22 C 0.69015(10) 0.37245(14) 0.2443(3) 0.0347(5) Uani 1 1 d . . . . .
C23 C 0.65205(11) 0.43372(15) 0.2024(3) 0.0409(5) Uani 1 1 d . . . . .
H23 H 0.650708 0.475279 0.275215 0.049 Uiso 1 1 calc R U . . .
C24 C 0.61636(11) 0.43341(16) 0.0543(3) 0.0426(6) Uani 1 1 d . . . . .
H24 H 0.591091 0.474646 0.029479 0.051 Uiso 1 1 calc R U . . .
C25 C 0.72920(10) 0.37186(13) 0.4018(3) 0.0342(5) Uani 1 1 d . . . . .
C26 C 0.78330(11) 0.33411(14) 0.4104(3) 0.0370(5) Uani 1 1 d . . . . .
H26 H 0.795595 0.311089 0.315021 0.044 Uiso 1 1 calc R U . . .
C27 C 0.81885(11) 0.33058(14) 0.5597(3) 0.0371(5) Uani 1 1 d . . . . .
H27 H 0.854397 0.304507 0.563544 0.045 Uiso 1 1 calc R U . . .
C28 C 0.80198(10) 0.36554(13) 0.7034(3) 0.0340(5) Uani 1 1 d . . . . .
C29 C 0.84216(11) 0.36461(14) 0.8614(3) 0.0358(5) Uani 1 1 d . . . . .
C30 C 0.74872(11) 0.40489(14) 0.6956(3) 0.0370(5) Uani 1 1 d . . . . .
H30 H 0.737208 0.429564 0.790141 0.044 Uiso 1 1 calc R U . . .
C31 C 0.71312(11) 0.40713(15) 0.5474(3) 0.0372(5) Uani 1 1 d . . . . .
H31 H 0.677430 0.432827 0.544379 0.045 Uiso 1 1 calc R U . . .
C32 C 0.89488(11) 0.49286(14) 1.2968(3) 0.0353(5) Uani 1 1 d . . . . .
H32 H 0.862375 0.461958 1.267813 0.042 Uiso 1 1 calc R U . . .
C33 C 0.83611(13) 0.55589(18) 1.4907(4) 0.0500(7) Uani 1 1 d . . . . .
H33A H 0.821288 0.606869 1.466641 0.075 Uiso 1 1 calc R U . . .
H33B H 0.843268 0.549388 1.609547 0.075 Uiso 1 1 calc R U . . .
H33C H 0.807886 0.518470 1.446902 0.075 Uiso 1 1 calc R U . . .
C34 C 0.93991(12) 0.59601(16) 1.4667(3) 0.0428(6) Uani 1 1 d . . . . .
H34A H 0.976021 0.570847 1.447832 0.064 Uiso 1 1 calc R U . . .
H34B H 0.939497 0.607383 1.583601 0.064 Uiso 1 1 calc R U . . .
H34C H 0.936485 0.643119 1.403673 0.064 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
Cd1 O1 2.6026(19) 1_656 ?
Cd1 O2 2.3158(18) 1_656 ?
Cd1 O3 2.2366(17) . ?
Cd1 O4 2.6356(19) . ?
Cd1 O5 2.3101(17) . ?
Cd1 O6 2.3162(16) . ?
Cd1 O7 2.2330(18) . ?
O1 C1 1.245(3) . ?
O2 C1 1.271(3) . ?
O3 C29 1.285(3) . ?
O4 C29 1.237(3) . ?
O5 H5A 0.8535 . ?
O5 H5B 0.8535 . ?
O6 C32 1.245(3) . ?
O7 H7A 0.8503 . ?
O7 H7B 0.8505 . ?
N1 C14 1.466(3) . ?
N1 C15 1.474(3) . ?
N1 C18 1.463(3) . ?
N2 C32 1.312(3) . ?
N2 C33 1.458(3) . ?
N2 C34 1.466(3) . ?
C1 C2 1.501(3) . ?
C2 C3 1.395(3) . ?
C2 C7 1.387(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.398(4) . ?
C5 C6 1.403(3) . ?
C5 C8 1.478(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.383(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.393(4) . ?
C8 C13 1.387(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.387(4) . ?
C11 C12 1.390(4) . ?
C11 C14 1.505(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.385(4) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15 0.9800 . ?
C15 C16 1.524(4) . ?
C15 C17 1.535(3) 3_664 ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.527(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.508(4) . ?
C19 C20 1.387(3) . ?
C19 C24 1.385(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.385(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.395(3) . ?
C22 C23 1.396(3) . ?
C22 C25 1.482(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.381(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.399(3) . ?
C25 C31 1.399(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.388(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.389(3) . ?
C28 C29 1.498(3) . ?
C28 C30 1.395(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.381(4) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O4 137.06(5) 1_656 . ?
O2 Cd1 O1 52.78(6) 1_656 1_656 ?
O2 Cd1 O4 160.46(6) 1_656 . ?
O2 Cd1 O6 87.22(6) 1_656 . ?
O3 Cd1 O1 86.08(6) . 1_656 ?
O3 Cd1 O2 138.50(6) . 1_656 ?
O3 Cd1 O4 53.14(6) . . ?
O3 Cd1 O5 83.35(6) . . ?
O3 Cd1 O6 132.82(6) . . ?
O5 Cd1 O1 86.39(6) . 1_656 ?
O5 Cd1 O2 88.22(6) . 1_656 ?
O5 Cd1 O4 77.03(6) . . ?
O5 Cd1 O6 88.43(6) . . ?
O6 Cd1 O1 139.77(6) . 1_656 ?
O6 Cd1 O4 79.72(6) . . ?
O7 Cd1 O1 96.33(7) . 1_656 ?
O7 Cd1 O2 90.39(7) . 1_656 ?
O7 Cd1 O3 100.61(7) . . ?
O7 Cd1 O4 103.26(7) . . ?
O7 Cd1 O5 175.32(6) . . ?
O7 Cd1 O6 87.03(7) . . ?
C1 O1 Cd1 85.80(15) . 1_454 ?
C1 O2 Cd1 98.51(15) . 1_454 ?
C29 O3 Cd1 98.58(14) . . ?
C29 O4 Cd1 81.48(14) . . ?
Cd1 O5 H5A 109.5 . . ?
Cd1 O5 H5B 109.6 . . ?
H5A O5 H5B 104.3 . . ?
C32 O6 Cd1 121.51(15) . . ?
Cd1 O7 H7A 109.4 . . ?
Cd1 O7 H7B 109.4 . . ?
H7A O7 H7B 104.4 . . ?
C14 N1 C15 113.2(2) . . ?
C18 N1 C14 109.4(2) . . ?
C18 N1 C15 113.1(2) . . ?
C32 N2 C33 120.9(2) . . ?
C32 N2 C34 121.2(2) . . ?
C33 N2 C34 117.8(2) . . ?
O1 C1 O2 122.1(2) . . ?
O1 C1 C2 120.0(2) . . ?
O2 C1 C2 117.9(2) . . ?
C3 C2 C1 120.4(2) . . ?
C7 C2 C1 121.0(2) . . ?
C7 C2 C3 118.6(2) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.0(2) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 117.9(2) . . ?
C4 C5 C8 120.8(2) . . ?
C6 C5 C8 121.3(2) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.8(2) . . ?
C7 C6 H6 119.6 . . ?
C2 C7 H7 119.5 . . ?
C6 C7 C2 121.0(2) . . ?
C6 C7 H7 119.5 . . ?
C9 C8 C5 121.1(2) . . ?
C13 C8 C5 121.4(2) . . ?
C13 C8 C9 117.5(2) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.2(2) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.2(3) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C12 117.4(2) . . ?
C10 C11 C14 121.2(3) . . ?
C12 C11 C14 121.4(2) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.5(3) . . ?
C13 C12 H12 119.3 . . ?
C8 C13 H13 119.5 . . ?
C12 C13 C8 121.0(3) . . ?
C12 C13 H13 119.5 . . ?
N1 C14 C11 113.1(2) . . ?
N1 C14 H14A 109.0 . . ?
N1 C14 H14B 109.0 . . ?
C11 C14 H14A 109.0 . . ?
C11 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
N1 C15 H15 106.7 . . ?
N1 C15 C16 109.82(19) . . ?
N1 C15 C17 115.4(2) . 3_664 ?
C16 C15 H15 106.7 . . ?
C16 C15 C17 111.0(2) . 3_664 ?
C17 C15 H15 106.7 3_664 . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
C15 C16 C17 111.6(2) . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C15 C17 H17A 109.5 3_664 . ?
C15 C17 H17B 109.5 3_664 . ?
C16 C17 C15 110.9(2) . 3_664 ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.0 . . ?
N1 C18 H18A 108.8 . . ?
N1 C18 H18B 108.8 . . ?
N1 C18 C19 114.0(2) . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
C20 C19 C18 120.9(2) . . ?
C24 C19 C18 120.6(2) . . ?
C24 C19 C20 118.2(2) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.0(2) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 121.0(2) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 C23 117.7(2) . . ?
C21 C22 C25 120.5(2) . . ?
C23 C22 C25 121.8(2) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.9(2) . . ?
C24 C23 H23 119.6 . . ?
C19 C24 H24 119.4 . . ?
C23 C24 C19 121.3(2) . . ?
C23 C24 H24 119.4 . . ?
C26 C25 C22 120.7(2) . . ?
C26 C25 C31 117.6(2) . . ?
C31 C25 C22 121.7(2) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.8(2) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.8(2) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 C29 120.2(2) . . ?
C27 C28 C30 119.0(2) . . ?
C30 C28 C29 120.7(2) . . ?
O3 C29 C28 116.9(2) . . ?
O4 C29 O3 122.2(2) . . ?
O4 C29 C28 120.8(2) . . ?
C28 C30 H30 120.0 . . ?
C31 C30 C28 119.9(2) . . ?
C31 C30 H30 120.0 . . ?
C25 C31 H31 119.1 . . ?
C30 C31 C25 121.9(2) . . ?
C30 C31 H31 119.1 . . ?
O6 C32 N2 124.4(2) . . ?
O6 C32 H32 117.8 . . ?
N2 C32 H32 117.8 . . ?
N2 C33 H33A 109.5 . . ?
N2 C33 H33B 109.5 . . ?
N2 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N2 C34 H34A 109.5 . . ?
N2 C34 H34B 109.5 . . ?
N2 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O5 H5A O2 0.85 1.86 2.679(2) 159.6 3_666 yes
O5 H5B O6 0.85 1.96 2.748(2) 153.8 3_767 yes
O7 H7A O3 0.85 1.91 2.619(2) 140.2 4_566 yes
O7 H7B O1 0.85 1.95 2.728(3) 152.5 4_667 yes

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
Cd1 O1 C1 O2 8.6(2) 1_454 . . . ?
Cd1 O1 C1 C2 -170.5(2) 1_454 . . . ?
Cd1 O2 C1 O1 -9.8(3) 1_454 . . . ?
Cd1 O2 C1 C2 169.32(17) 1_454 . . . ?
Cd1 O3 C29 O4 -24.0(3) . . . . ?
Cd1 O3 C29 C28 153.32(18) . . . . ?
Cd1 O4 C29 O3 20.2(2) . . . . ?
Cd1 O4 C29 C28 -157.0(2) . . . . ?
Cd1 O6 C32 N2 170.20(18) . . . . ?
O1 C1 C2 C3 166.0(2) . . . . ?
O1 C1 C2 C7 -11.4(3) . . . . ?
O2 C1 C2 C3 -13.1(3) . . . . ?
O2 C1 C2 C7 169.5(2) . . . . ?
N1 C15 C16 C17 -175.5(2) . . . . ?
N1 C18 C19 C20 129.0(3) . . . . ?
N1 C18 C19 C24 -57.7(3) . . . . ?
C1 C2 C3 C4 -178.1(2) . . . . ?
C1 C2 C7 C6 178.8(2) . . . . ?
C2 C3 C4 C5 -0.8(4) . . . . ?
C3 C2 C7 C6 1.3(4) . . . . ?
C3 C4 C5 C6 1.5(4) . . . . ?
C3 C4 C5 C8 -178.1(2) . . . . ?
C4 C5 C6 C7 -0.8(4) . . . . ?
C4 C5 C8 C9 36.5(4) . . . . ?
C4 C5 C8 C13 -144.3(3) . . . . ?
C5 C6 C7 C2 -0.6(4) . . . . ?
C5 C8 C9 C10 176.1(2) . . . . ?
C5 C8 C13 C12 -176.9(3) . . . . ?
C6 C5 C8 C9 -143.1(3) . . . . ?
C6 C5 C8 C13 36.2(4) . . . . ?
C7 C2 C3 C4 -0.6(3) . . . . ?
C8 C5 C6 C7 178.8(2) . . . . ?
C8 C9 C10 C11 0.5(4) . . . . ?
C9 C8 C13 C12 2.4(4) . . . . ?
C9 C10 C11 C12 3.0(4) . . . . ?
C9 C10 C11 C14 -177.0(3) . . . . ?
C10 C11 C12 C13 -3.8(4) . . . . ?
C10 C11 C14 N1 -65.6(3) . . . . ?
C11 C12 C13 C8 1.1(5) . . . . ?
C12 C11 C14 N1 114.4(3) . . . . ?
C13 C8 C9 C10 -3.1(4) . . . . ?
C14 N1 C15 C16 160.6(2) . . . . ?
C14 N1 C15 C17 -73.0(3) . . . 3_664 ?
C14 N1 C18 C19 -88.7(3) . . . . ?
C14 C11 C12 C13 176.2(3) . . . . ?
C15 N1 C14 C11 -60.2(3) . . . . ?
C15 N1 C18 C19 144.1(2) . . . . ?
C15 C16 C17 C15 -55.6(3) . . . 3_664 ?
C17 C15 C16 C17 55.7(3) 3_664 . . . ?
C18 N1 C14 C11 172.7(2) . . . . ?
C18 N1 C15 C16 -74.3(3) . . . . ?
C18 N1 C15 C17 52.1(3) . . . 3_664 ?
C18 C19 C20 C21 171.4(2) . . . . ?
C18 C19 C24 C23 -171.3(2) . . . . ?
C19 C20 C21 C22 0.3(4) . . . . ?
C20 C19 C24 C23 2.2(4) . . . . ?
C20 C21 C22 C23 1.3(4) . . . . ?
C20 C21 C22 C25 -179.3(2) . . . . ?
C21 C22 C23 C24 -1.2(4) . . . . ?
C21 C22 C25 C26 30.9(3) . . . . ?
C21 C22 C25 C31 -147.6(2) . . . . ?
C22 C23 C24 C19 -0.5(4) . . . . ?
C22 C25 C26 C27 -177.2(2) . . . . ?
C22 C25 C31 C30 178.2(2) . . . . ?
C23 C22 C25 C26 -149.7(2) . . . . ?
C23 C22 C25 C31 31.7(4) . . . . ?
C24 C19 C20 C21 -2.0(4) . . . . ?
C25 C22 C23 C24 179.5(2) . . . . ?
C25 C26 C27 C28 -1.0(4) . . . . ?
C26 C25 C31 C30 -0.4(4) . . . . ?
C26 C27 C28 C29 -176.9(2) . . . . ?
C26 C27 C28 C30 -0.4(4) . . . . ?
C27 C28 C29 O3 -18.9(3) . . . . ?
C27 C28 C29 O4 158.5(2) . . . . ?
C27 C28 C30 C31 1.4(4) . . . . ?
C28 C30 C31 C25 -1.1(4) . . . . ?
C29 C28 C30 C31 178.0(2) . . . . ?
C30 C28 C29 O3 164.6(2) . . . . ?
C30 C28 C29 O4 -18.0(4) . . . . ?
C31 C25 C26 C27 1.4(4) . . . . ?
C33 N2 C32 O6 178.1(2) . . . . ?
C34 N2 C32 O6 -0.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6Zn
_database_code_depnum_ccdc_archive 'CCDC 2042907'
loop_
_audit_author_name
_audit_author_address
'Stuart Batten'
;Monash University
Australia
;
_audit_update_record             
;
2020-11-06 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;
_audit_creation_date             2020-04-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H44 N3 O11 Zn2.5, 0.75(C3 H7 N O)'
_chemical_formula_sum            'C43.25 H49.25 N3.75 O11.75 Zn2.50'
_chemical_formula_weight         973.04
_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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.8995(2)
_cell_length_b                   21.0392(2)
_cell_length_c                   32.8802(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.4980(10)
_cell_angle_gamma                90
_cell_volume                     14413.2(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    14543
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      76.932
_cell_measurement_theta_min      3.911
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.325
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.897
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4032
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   1.00000
_exptl_transmission_factor_min   0.79798
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            50261
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.932
_diffrn_reflns_theta_min         3.911
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12581
_reflns_number_total             14543
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.773
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       0.000077(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         14543
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0662
_refine_ls_restrained_S_all      1.087
_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)+(0.1352P)²+31.5538P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2134
_refine_ls_wR_factor_ref         0.2197
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O12-C42
 1.2 with sigma of 0.02
 H10A-O4_$5
 1.899 with sigma of 0.02
 H10B-O12
 1.671 with sigma of 0.02
3. Restrained planarity
 O13, N5, C45, C46, C47
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C42) \\sim Ueq, Uanis(O12) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.001
5. Others
 Fixed Sof: O12(0.5) N4(0.5) C42(0.5) H42(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) O13(0.25) N5(0.25) C45(0.25)
 H45(0.25) C46(0.25) H46A(0.25) H46B(0.25) H46C(0.25) C47(0.25) H47A(0.25)
 H47B(0.25) H47C(0.25)
6.a Rotating group:
 O10(H10A,H10B)
6.b Ternary CH refined with riding coordinates:
 N2(H2), C1(H1), C4(H4)
6.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C15(H15A,
 H15B), C23(H23A,H23B), C31(H31A,H31B)
6.d Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C12(H12), C13(H13), C17(H17), C18(H18), C20(H20), C21(H21),
 C25(H25), C26(H26), C28(H28), C29(H29), C33(H33), C34(H34), C36(H36), C37(H37),
  C39(H39), C42(H42), C45(H45)
6.e Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.38400(2) 0.73283(2) 0.74377(2) 0.03605(15) Uani 1 1 d . . . . .
Zn2 Zn 0.500000 0.36264(3) 0.250000 0.03293(16) Uani 1 2 d S T P . .
Zn3 Zn 0.34738(2) 0.42047(2) 0.24067(2) 0.03415(14) Uani 1 1 d . . . . .
O1 O 0.44339(12) 0.77275(11) 0.70357(8) 0.0432(6) Uani 1 1 d . . . . .
O2 O 0.53331(11) 0.71473(10) 0.71222(7) 0.0345(5) Uani 1 1 d . . . . .
O3 O 0.82206(12) 1.02668(12) 0.69322(7) 0.0420(5) Uani 1 1 d . . . . .
O4 O 0.8102(2) 1.11656(15) 0.65814(11) 0.0855(13) Uani 1 1 d . . . . .
O5 O 0.82534(12) 0.80482(13) 0.28579(8) 0.0448(6) Uani 1 1 d . . . . .
O6 O 0.76869(12) 0.88852(12) 0.26249(8) 0.0425(5) Uani 1 1 d . . . . .
O7 O 0.48308(13) 0.43139(12) 0.29371(8) 0.0444(6) Uani 1 1 d . . . . .
O8 O 0.38610(12) 0.47654(11) 0.28260(8) 0.0427(5) Uani 1 1 d . . . . .
O9 O 0.40878(11) 0.35657(10) 0.22483(7) 0.0344(5) Uani 1 1 d . . . . .
O10 O 0.30721(14) 0.73303(14) 0.69758(9) 0.0541(7) Uani 1 1 d . . . . .
H10A H 0.312122 0.708350 0.672320 0.081 Uiso 1 1 d DR U . . .
H10B H 0.267041 0.755477 0.687998 0.081 Uiso 1 1 d DR U . . .
O11 O 0.36138(14) 0.82066(12) 0.76428(9) 0.0515(6) Uani 1 1 d . . . . .
N1 N 0.64761(16) 0.86874(15) 0.54086(8) 0.0447(7) Uani 1 1 d . . . . .
N2 N 0.56977(15) 0.71295(14) 0.40026(9) 0.0414(6) Uani 1 1 d . . . . .
H2 H 0.603177 0.681296 0.396432 0.050 Uiso 1 1 calc R U . . .
N3 N 0.3330(3) 0.9226(2) 0.7549(2) 0.112(2) Uani 1 1 d . . . . .
C1 C 0.59655(17) 0.75829(17) 0.43121(10) 0.0408(7) Uani 1 1 d . . . . .
H1 H 0.629612 0.782403 0.418323 0.049 Uiso 1 1 calc R U . . .
C2 C 0.5487(2) 0.80735(19) 0.44505(11) 0.0478(8) Uani 1 1 d . . . . .
H2A H 0.527459 0.828238 0.421391 0.057 Uiso 1 1 calc R U . . .
H2B H 0.516183 0.786112 0.459616 0.057 Uiso 1 1 calc R U . . .
C3 C 0.5831(2) 0.85667(18) 0.47273(11) 0.0467(8) Uani 1 1 d . . . . .
H3A H 0.552377 0.887492 0.481273 0.056 Uiso 1 1 calc R U . . .
H3B H 0.614490 0.879035 0.457838 0.056 Uiso 1 1 calc R U . . .
C4 C 0.61674(18) 0.82455(16) 0.51019(10) 0.0403(7) Uani 1 1 d . . . . .
H4 H 0.583422 0.801824 0.523728 0.048 Uiso 1 1 calc R U . . .
C5 C 0.66377(19) 0.77407(18) 0.49706(11) 0.0449(8) Uani 1 1 d . . . . .
H5A H 0.697891 0.794659 0.483626 0.054 Uiso 1 1 calc R U . . .
H5B H 0.682978 0.752462 0.521065 0.054 Uiso 1 1 calc R U . . .
C6 C 0.63064(19) 0.72515(17) 0.46808(11) 0.0444(8) Uani 1 1 d . . . . .
H6A H 0.662253 0.695673 0.459028 0.053 Uiso 1 1 calc R U . . .
H6B H 0.599713 0.701130 0.482355 0.053 Uiso 1 1 calc R U . . .
C7 C 0.5993(2) 0.90159(17) 0.56295(10) 0.0456(8) Uani 1 1 d . . . . .
H7A H 0.564479 0.915117 0.543683 0.055 Uiso 1 1 calc R U . . .
H7B H 0.618440 0.939328 0.575766 0.055 Uiso 1 1 calc R U . . .
C8 C 0.57258(19) 0.86044(16) 0.59522(10) 0.0414(7) Uani 1 1 d . . . . .
C9 C 0.5111(2) 0.8730(2) 0.60724(12) 0.0543(10) Uani 1 1 d . . . . .
H9 H 0.485829 0.903905 0.593654 0.065 Uiso 1 1 calc R U . . .
C10 C 0.4874(2) 0.8396(2) 0.63930(12) 0.0528(9) Uani 1 1 d . . . . .
H10 H 0.446432 0.848330 0.647032 0.063 Uiso 1 1 calc R U . . .
C11 C 0.52447(17) 0.79330(16) 0.65979(10) 0.0388(7) Uani 1 1 d . . . . .
C12 C 0.58454(19) 0.77891(18) 0.64722(11) 0.0441(8) Uani 1 1 d . . . . .
H12 H 0.608874 0.746660 0.660116 0.053 Uiso 1 1 calc R U . . .
C13 C 0.6084(2) 0.81253(19) 0.61544(11) 0.0470(8) Uani 1 1 d . . . . .
H13 H 0.649080 0.802933 0.607491 0.056 Uiso 1 1 calc R U . . .
C14 C 0.49829(16) 0.75782(15) 0.69442(10) 0.0353(6) Uani 1 1 d . . . . .
C15 C 0.6923(2) 0.9136(2) 0.52393(11) 0.0550(10) Uani 1 1 d . . . . .
H15A H 0.668777 0.942487 0.505256 0.066 Uiso 1 1 calc R U . . .
H15B H 0.722890 0.890500 0.508823 0.066 Uiso 1 1 calc R U . . .
C16 C 0.7278(2) 0.9511(2) 0.55802(11) 0.0541(10) Uani 1 1 d . . . . .
C17 C 0.7273(3) 1.0169(2) 0.55711(13) 0.0703(14) Uani 1 1 d . . . . .
H17 H 0.708910 1.037932 0.534228 0.084 Uiso 1 1 calc R U . . .
C18 C 0.7541(3) 1.0517(2) 0.59003(14) 0.0711(14) Uani 1 1 d . . . . .
H18 H 0.753012 1.095894 0.589400 0.085 Uiso 1 1 calc R U . . .
C19 C 0.7828(2) 1.02021(19) 0.62401(12) 0.0510(9) Uani 1 1 d . . . . .
C20 C 0.78438(18) 0.95416(19) 0.62465(11) 0.0455(8) Uani 1 1 d . . . . .
H20 H 0.803591 0.933112 0.647299 0.055 Uiso 1 1 calc R U . . .
C21 C 0.7575(2) 0.91938(19) 0.59170(12) 0.0489(9) Uani 1 1 d . . . . .
H21 H 0.759281 0.875216 0.592064 0.059 Uiso 1 1 calc R U . . .
C22 C 0.8065(2) 1.05832(19) 0.66073(12) 0.0517(9) Uani 1 1 d . . . . .
C23 C 0.51337(19) 0.67829(19) 0.41251(12) 0.0482(9) Uani 1 1 d . . . . .
H23A H 0.477467 0.707430 0.412966 0.058 Uiso 1 1 calc R U . . .
H23B H 0.522476 0.661817 0.439911 0.058 Uiso 1 1 calc R U . . .
C24 C 0.49492(18) 0.62379(18) 0.38389(11) 0.0435(8) Uani 1 1 d . . . . .
C25 C 0.54070(19) 0.5805(2) 0.37308(13) 0.0513(9) Uani 1 1 d . . . . .
H25 H 0.582978 0.584522 0.383884 0.062 Uiso 1 1 calc R U . . .
C26 C 0.52405(18) 0.53124(18) 0.34636(12) 0.0459(8) Uani 1 1 d . . . . .
H26 H 0.555107 0.502453 0.339339 0.055 Uiso 1 1 calc R U . . .
C27 C 0.46106(16) 0.52476(16) 0.33002(10) 0.0369(7) Uani 1 1 d . . . . .
C28 C 0.41517(18) 0.56830(18) 0.34084(11) 0.0443(8) Uani 1 1 d . . . . .
H28 H 0.372901 0.564525 0.329981 0.053 Uiso 1 1 calc R U . . .
C29 C 0.43240(18) 0.61759(18) 0.36793(12) 0.0453(8) Uani 1 1 d . . . . .
H29 H 0.401497 0.646341 0.375225 0.054 Uiso 1 1 calc R U . . .
C30 C 0.44276(17) 0.47311(15) 0.29951(10) 0.0364(7) Uani 1 1 d . . . . .
C31 C 0.55443(18) 0.74343(19) 0.36077(11) 0.0442(8) Uani 1 1 d . . . . .
H31A H 0.524973 0.778281 0.364270 0.053 Uiso 1 1 calc R U . . .
H31B H 0.532735 0.712925 0.342357 0.053 Uiso 1 1 calc R U . . .
C32 C 0.61258(17) 0.76862(17) 0.34157(10) 0.0397(7) Uani 1 1 d . . . . .
C33 C 0.61008(18) 0.82698(19) 0.32177(13) 0.0484(8) Uani 1 1 d . . . . .
H33 H 0.573179 0.851707 0.321671 0.058 Uiso 1 1 calc R U . . .
C34 C 0.66222(19) 0.84860(19) 0.30215(13) 0.0493(9) Uani 1 1 d . . . . .
H34 H 0.659697 0.887291 0.288434 0.059 Uiso 1 1 calc R U . . .
C35 C 0.71795(17) 0.81308(16) 0.30280(10) 0.0377(7) Uani 1 1 d . . . . .
C36 C 0.72086(18) 0.75477(17) 0.32290(11) 0.0420(7) Uani 1 1 d . . . . .
H36 H 0.757968 0.730309 0.323339 0.050 Uiso 1 1 calc R U . . .
C37 C 0.66871(19) 0.73334(17) 0.34215(11) 0.0436(8) Uani 1 1 d . . . . .
H37 H 0.671206 0.694556 0.355752 0.052 Uiso 1 1 calc R U . . .
C38 C 0.77455(17) 0.83652(16) 0.28208(10) 0.0390(7) Uani 1 1 d . . . . .
C39 C 0.3532(3) 0.8667(2) 0.74211(17) 0.0686(13) Uani 1 1 d . . . . .
H39 H 0.361571 0.862604 0.714862 0.082 Uiso 1 1 calc R U . . .
C40 C 0.3310(6) 0.9786(4) 0.7285(4) 0.161(5) Uani 1 1 d . . . . .
H40A H 0.331445 0.965397 0.700553 0.241 Uiso 1 1 calc R U . . .
H40B H 0.367737 1.004847 0.735635 0.241 Uiso 1 1 calc R U . . .
H40C H 0.292541 1.002256 0.731918 0.241 Uiso 1 1 calc R U . . .
C41 C 0.3204(6) 0.9328(3) 0.7967(3) 0.158(5) Uani 1 1 d . . . . .
H41A H 0.330414 0.894912 0.812207 0.237 Uiso 1 1 calc R U . . .
H41B H 0.275842 0.943080 0.798199 0.237 Uiso 1 1 calc R U . . .
H41C H 0.346367 0.967267 0.807760 0.237 Uiso 1 1 calc R U . . .
O12 O 0.1927(5) 0.7783(5) 0.7080(3) 0.098(3) Uani 0.5 1 d D U P . .
N4 N 0.1277(3) 0.8376(3) 0.74308(15) 0.0409(13) Uani 0.5 1 d . . P . .
C42 C 0.1822(7) 0.8302(8) 0.7303(4) 0.102(4) Uani 0.5 1 d D U P . .
H42 H 0.214485 0.860009 0.736115 0.123 Uiso 0.5 1 calc R U P . .
C43 C 0.0829(9) 0.7879(5) 0.7297(3) 0.105(6) Uani 0.5 1 d . . P . .
H43A H 0.061238 0.772923 0.752572 0.158 Uiso 0.5 1 calc R U P . .
H43B H 0.105782 0.753428 0.718448 0.158 Uiso 0.5 1 calc R U P . .
H43C H 0.051946 0.804502 0.709328 0.158 Uiso 0.5 1 calc R U P . .
C44 C 0.1011(3) 0.8825(3) 0.76907(19) 0.0355(13) Uani 0.5 1 d . . P . .
H44A H 0.063980 0.901835 0.755075 0.053 Uiso 0.5 1 calc R U P . .
H44B H 0.132369 0.914678 0.776587 0.053 Uiso 0.5 1 calc R U P . .
H44C H 0.088802 0.861467 0.793172 0.053 Uiso 0.5 1 calc R U P . .
O13 O 0.4636(13) 0.7379(12) 0.5272(8) 0.131(8) Uiso 0.25 1 d . . P . .
N5 N 0.4456(7) 0.6796(7) 0.5809(4) 0.054(3) Uiso 0.25 1 d . . P . .
C45 C 0.4805(7) 0.7051(7) 0.5541(4) 0.040(3) Uiso 0.25 1 d . . P . .
H45 H 0.524143 0.695761 0.556915 0.048 Uiso 0.25 1 calc R U P . .
C46 C 0.4655(8) 0.6391(8) 0.6106(5) 0.053(4) Uiso 0.25 1 d . . P . .
H46A H 0.455718 0.596351 0.601860 0.080 Uiso 0.25 1 calc R U P . .
H46B H 0.444019 0.648309 0.634637 0.080 Uiso 0.25 1 calc R U P . .
H46C H 0.510989 0.643393 0.616470 0.080 Uiso 0.25 1 calc R U P . .
C47 C 0.3973(14) 0.7041(14) 0.5870(9) 0.096(7) Uiso 0.25 1 d . . P . .
H47A H 0.392983 0.742900 0.571614 0.145 Uiso 0.25 1 calc R U P . .
H47B H 0.396936 0.713459 0.615539 0.145 Uiso 0.25 1 calc R U P . .
H47C H 0.362310 0.676243 0.578816 0.145 Uiso 0.25 1 calc R U P . .


_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 O1 2.062(2) . ?
Zn1 O2 2.199(2) 2_656 ?
Zn1 O5 2.075(2) 8_466 ?
Zn1 O9 2.060(2) 6_566 ?
Zn1 O10 2.121(3) . ?
Zn1 O11 2.035(2) . ?
Zn2 O2 2.194(2) 5_666 ?
Zn2 O2 2.194(2) 6_565 ?
Zn2 O7 2.089(2) . ?
Zn2 O7 2.088(2) 2_655 ?
Zn2 O9 2.022(2) 2_655 ?
Zn2 O9 2.022(2) . ?
Zn3 O3 1.955(2) 8_465 ?
Zn3 O6 1.964(2) 3_445 ?
Zn3 O8 1.942(2) . ?
Zn3 O9 1.957(2) . ?
O1 C14 1.249(4) . ?
O2 C14 1.278(4) . ?
O3 C22 1.279(5) . ?
O4 C22 1.231(5) . ?
O5 C38 1.251(4) . ?
O6 C38 1.271(4) . ?
O7 C30 1.242(4) . ?
O8 C30 1.270(4) . ?
O10 H10A 0.9917 . ?
O10 H10B 0.9928 . ?
O11 C39 1.216(6) . ?
N1 C4 1.482(4) . ?
N1 C7 1.462(5) . ?
N1 C15 1.468(5) . ?
N2 H2 0.9800 . ?
N2 C1 1.473(4) . ?
N2 C23 1.469(4) . ?
N2 C31 1.461(5) . ?
N3 C39 1.328(6) . ?
N3 C40 1.463(9) . ?
N3 C41 1.437(10) . ?
C1 H1 0.9800 . ?
C1 C2 1.531(5) . ?
C1 C6 1.526(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.523(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.527(5) . ?
C4 H4 0.9800 . ?
C4 C5 1.532(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.531(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.510(5) . ?
C8 C9 1.399(6) . ?
C8 C13 1.393(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.390(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.386(5) . ?
C11 C12 1.386(5) . ?
C11 C14 1.500(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(5) . ?
C13 H13 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.516(5) . ?
C16 C17 1.384(6) . ?
C16 C21 1.396(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.389(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.393(6) . ?
C19 C20 1.390(6) . ?
C19 C22 1.501(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.389(5) . ?
C21 H21 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.514(5) . ?
C24 C25 1.388(5) . ?
C24 C29 1.376(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.385(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.389(5) . ?
C27 C28 1.392(5) . ?
C27 C30 1.508(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.396(5) . ?
C29 H29 0.9300 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.509(5) . ?
C32 C33 1.389(5) . ?
C32 C37 1.387(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.386(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.383(5) . ?
C35 C36 1.393(5) . ?
C35 C38 1.494(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.378(5) . ?
C37 H37 0.9300 . ?
C39 H39 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
O12 C42 1.343(14) . ?
N4 C42 1.254(15) . ?
N4 C43 1.448(16) . ?
N4 C44 1.416(8) . ?
C42 H42 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
O13 C45 1.15(3) . ?
N5 C45 1.30(2) . ?
N5 C46 1.34(2) . ?
N5 C47 1.16(3) . ?
C45 H45 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O2 90.62(10) . 2_656 ?
O1 Zn1 O5 177.90(11) . 8_466 ?
O1 Zn1 O10 89.99(12) . . ?
O5 Zn1 O2 88.32(10) 8_466 2_656 ?
O5 Zn1 O10 91.38(11) 8_466 . ?
O9 Zn1 O1 89.99(9) 6_566 . ?
O9 Zn1 O2 80.65(8) 6_566 2_656 ?
O9 Zn1 O5 91.63(10) 6_566 8_466 ?
O9 Zn1 O10 88.82(10) 6_566 . ?
O10 Zn1 O2 169.45(10) . 2_656 ?
O11 Zn1 O1 90.56(11) . . ?
O11 Zn1 O2 97.48(11) . 2_656 ?
O11 Zn1 O5 87.78(11) . 8_466 ?
O11 Zn1 O9 178.05(11) . 6_566 ?
O11 Zn1 O10 93.05(12) . . ?
Zn1 Zn2 Zn1 100.54(2) 6_565 5_666 ?
O2 Zn2 Zn1 76.48(6) 5_666 5_666 ?
O2 Zn2 Zn1 44.38(6) 5_666 6_565 ?
O2 Zn2 Zn1 44.38(6) 6_565 5_666 ?
O2 Zn2 Zn1 76.48(6) 6_565 6_565 ?
O2 Zn2 O2 84.20(12) 6_565 5_666 ?
O7 Zn2 Zn1 108.43(7) 2_655 5_666 ?
O7 Zn2 Zn1 124.69(7) . 5_666 ?
O7 Zn2 Zn1 124.69(7) 2_655 6_565 ?
O7 Zn2 Zn1 108.43(7) . 6_565 ?
O7 Zn2 O2 169.05(10) 2_655 5_666 ?
O7 Zn2 O2 169.05(10) . 6_565 ?
O7 Zn2 O2 92.63(9) . 5_666 ?
O7 Zn2 O2 92.63(9) 2_655 6_565 ?
O7 Zn2 O7 92.34(15) 2_655 . ?
O9 Zn2 Zn1 133.16(6) . 5_666 ?
O9 Zn2 Zn1 40.11(6) . 6_565 ?
O9 Zn2 Zn1 133.16(6) 2_655 6_565 ?
O9 Zn2 Zn1 40.11(6) 2_655 5_666 ?
O9 Zn2 O2 81.61(9) . 5_666 ?
O9 Zn2 O2 92.99(9) . 6_565 ?
O9 Zn2 O2 92.99(9) 2_655 5_666 ?
O9 Zn2 O2 81.60(9) 2_655 6_565 ?
O9 Zn2 O7 96.91(10) 2_655 2_655 ?
O9 Zn2 O7 96.91(9) . . ?
O9 Zn2 O7 88.12(10) 2_655 . ?
O9 Zn2 O7 88.12(10) . 2_655 ?
O9 Zn2 O9 172.75(12) 2_655 . ?
O3 Zn3 O6 107.72(11) 8_465 3_445 ?
O3 Zn3 O9 108.69(10) 8_465 . ?
O8 Zn3 O3 107.02(11) . 8_465 ?
O8 Zn3 O6 105.23(11) . 3_445 ?
O8 Zn3 O9 111.14(10) . . ?
O9 Zn3 O6 116.59(10) . 3_445 ?
C14 O1 Zn1 131.5(2) . . ?
Zn2 O2 Zn1 91.36(8) 5_666 2_656 ?
Zn2 O2 Zn1 91.36(8) 6_566 2_656 ?
Zn2 O2 Zn2 0.00(2) 5_666 6_566 ?
C14 O2 Zn1 124.8(2) . 2_656 ?
C14 O2 Zn2 126.2(2) . 5_666 ?
C14 O2 Zn2 126.2(2) . 6_566 ?
C22 O3 Zn3 113.9(2) . 8_566 ?
C38 O5 Zn1 132.8(2) . 8_565 ?
C38 O6 Zn3 115.5(2) . 3 ?
C30 O7 Zn2 138.5(2) . . ?
C30 O8 Zn3 126.7(2) . . ?
Zn2 O9 Zn1 100.68(10) . 6_565 ?
Zn3 O9 Zn1 111.17(11) . 6_565 ?
Zn3 O9 Zn2 117.68(11) . . ?
Zn1 O10 H10A 118.5 . . ?
Zn1 O10 H10B 143.3 . . ?
H10A O10 H10B 97.1 . . ?
C39 O11 Zn1 123.3(3) . . ?
C7 N1 C4 110.7(3) . . ?
C7 N1 C15 111.7(3) . . ?
C15 N1 C4 113.7(3) . . ?
C1 N2 H2 107.0 . . ?
C23 N2 H2 107.0 . . ?
C23 N2 C1 113.7(3) . . ?
C31 N2 H2 107.0 . . ?
C31 N2 C1 112.0(3) . . ?
C31 N2 C23 109.7(3) . . ?
C39 N3 C40 121.3(7) . . ?
C39 N3 C41 121.5(6) . . ?
C41 N3 C40 116.7(6) . . ?
N2 C1 H1 106.2 . . ?
N2 C1 C2 114.8(3) . . ?
N2 C1 C6 112.4(3) . . ?
C2 C1 H1 106.2 . . ?
C6 C1 H1 106.2 . . ?
C6 C1 C2 110.3(3) . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 C1 110.3(3) . . ?
C3 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
C2 C3 C4 110.3(3) . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
N1 C4 C3 114.8(3) . . ?
N1 C4 H4 106.5 . . ?
N1 C4 C5 111.8(3) . . ?
C3 C4 H4 106.5 . . ?
C3 C4 C5 110.1(3) . . ?
C5 C4 H4 106.5 . . ?
C4 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 C4 111.9(3) . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
C1 C6 C5 110.3(3) . . ?
C1 C6 H6A 109.6 . . ?
C1 C6 H6B 109.6 . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N1 C7 H7A 109.0 . . ?
N1 C7 H7B 109.0 . . ?
N1 C7 C8 112.7(3) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C9 C8 C7 119.3(3) . . ?
C13 C8 C7 122.3(4) . . ?
C13 C8 C9 118.2(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(4) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.3(4) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C14 119.7(3) . . ?
C12 C11 C10 119.6(3) . . ?
C12 C11 C14 120.7(3) . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.1(3) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 H13 119.5 . . ?
C12 C13 C8 121.1(4) . . ?
C12 C13 H13 119.5 . . ?
O1 C14 O2 124.9(3) . . ?
O1 C14 C11 117.0(3) . . ?
O2 C14 C11 118.1(3) . . ?
N1 C15 H15A 109.6 . . ?
N1 C15 H15B 109.6 . . ?
N1 C15 C16 110.1(3) . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
C17 C16 C15 120.2(4) . . ?
C17 C16 C21 119.8(4) . . ?
C21 C16 C15 119.9(4) . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.6(4) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.7(4) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C22 119.0(4) . . ?
C20 C19 C18 119.7(4) . . ?
C20 C19 C22 121.0(4) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.5(4) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 H21 120.2 . . ?
C20 C21 C16 119.6(4) . . ?
C20 C21 H21 120.2 . . ?
O3 C22 C19 116.1(3) . . ?
O4 C22 O3 124.3(4) . . ?
O4 C22 C19 119.6(4) . . ?
N2 C23 H23A 109.2 . . ?
N2 C23 H23B 109.2 . . ?
N2 C23 C24 112.1(3) . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C25 C24 C23 120.6(3) . . ?
C29 C24 C23 119.8(3) . . ?
C29 C24 C25 119.6(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(4) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.1(3) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C28 119.2(3) . . ?
C26 C27 C30 120.7(3) . . ?
C28 C27 C30 120.0(3) . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.2(3) . . ?
C29 C28 H28 119.9 . . ?
C24 C29 C28 120.2(3) . . ?
C24 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
O7 C30 O8 126.4(3) . . ?
O7 C30 C27 118.1(3) . . ?
O8 C30 C27 115.4(3) . . ?
N2 C31 H31A 108.9 . . ?
N2 C31 H31B 108.9 . . ?
N2 C31 C32 113.5(3) . . ?
H31A C31 H31B 107.7 . . ?
C32 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C33 C32 C31 120.3(3) . . ?
C37 C32 C31 121.0(3) . . ?
C37 C32 C33 118.7(3) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(3) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.5(4) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C36 119.3(3) . . ?
C34 C35 C38 120.7(3) . . ?
C36 C35 C38 120.0(3) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0(3) . . ?
C37 C36 H36 120.0 . . ?
C32 C37 H37 119.4 . . ?
C36 C37 C32 121.1(3) . . ?
C36 C37 H37 119.4 . . ?
O5 C38 O6 123.7(3) . . ?
O5 C38 C35 118.4(3) . . ?
O6 C38 C35 117.8(3) . . ?
O11 C39 N3 123.2(5) . . ?
O11 C39 H39 118.4 . . ?
N3 C39 H39 118.4 . . ?
N3 C40 H40A 109.5 . . ?
N3 C40 H40B 109.5 . . ?
N3 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 C41 H41A 109.5 . . ?
N3 C41 H41B 109.5 . . ?
N3 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 N4 C43 113.0(10) . . ?
C42 N4 C44 134.0(9) . . ?
C44 N4 C43 112.9(8) . . ?
O12 C42 H42 120.8 . . ?
N4 C42 O12 118.5(14) . . ?
N4 C42 H42 120.8 . . ?
N4 C43 H43A 109.5 . . ?
N4 C43 H43B 109.5 . . ?
N4 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N4 C44 H44A 109.5 . . ?
N4 C44 H44B 109.5 . . ?
N4 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C45 N5 C46 126.6(15) . . ?
C47 N5 C45 118(2) . . ?
C47 N5 C46 112(2) . . ?
O13 C45 N5 127.5(19) . . ?
O13 C45 H45 116.2 . . ?
N5 C45 H45 116.2 . . ?
N5 C46 H46A 109.5 . . ?
N5 C46 H46B 109.5 . . ?
N5 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N5 C47 H47A 109.5 . . ?
N5 C47 H47B 109.5 . . ?
N5 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O10 H10B O12 0.99 1.80 2.623(10) 138.0 . yes

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 O1 C14 O2 -6.9(5) . . . . ?
Zn1 O1 C14 C11 172.8(2) . . . . ?
Zn1 O2 C14 O1 -103.8(3) 2_656 . . . ?
Zn1 O2 C14 C11 76.4(3) 2_656 . . . ?
Zn1 O5 C38 O6 -55.2(5) 8_565 . . . ?
Zn1 O5 C38 C35 126.6(3) 8_565 . . . ?
Zn1 O11 C39 N3 173.9(5) . . . . ?
Zn2 O2 C14 O1 19.1(5) 6_566 . . . ?
Zn2 O2 C14 O1 19.1(5) 5_666 . . . ?
Zn2 O2 C14 C11 -160.6(2) 5_666 . . . ?
Zn2 O2 C14 C11 -160.6(2) 6_566 . . . ?
Zn2 O7 C30 O8 19.2(6) . . . . ?
Zn2 O7 C30 C27 -162.0(2) . . . . ?
Zn3 O3 C22 O4 3.9(6) 8_566 . . . ?
Zn3 O3 C22 C19 -176.3(3) 8_566 . . . ?
Zn3 O6 C38 O5 -4.0(4) 3 . . . ?
Zn3 O6 C38 C35 174.2(2) 3 . . . ?
Zn3 O8 C30 O7 -3.6(5) . . . . ?
Zn3 O8 C30 C27 177.6(2) . . . . ?
N1 C4 C5 C6 175.3(3) . . . . ?
N1 C7 C8 C9 -154.4(4) . . . . ?
N1 C7 C8 C13 29.6(5) . . . . ?
N1 C15 C16 C17 -125.8(5) . . . . ?
N1 C15 C16 C21 50.1(6) . . . . ?
N2 C1 C2 C3 -172.7(3) . . . . ?
N2 C1 C6 C5 173.8(3) . . . . ?
N2 C23 C24 C25 49.3(5) . . . . ?
N2 C23 C24 C29 -129.8(4) . . . . ?
N2 C31 C32 C33 -139.4(4) . . . . ?
N2 C31 C32 C37 42.7(4) . . . . ?
C1 N2 C23 C24 -169.1(3) . . . . ?
C1 N2 C31 C32 64.8(4) . . . . ?
C1 C2 C3 C4 -59.3(4) . . . . ?
C2 C1 C6 C5 -56.6(4) . . . . ?
C2 C3 C4 N1 -175.4(3) . . . . ?
C2 C3 C4 C5 57.3(4) . . . . ?
C3 C4 C5 C6 -55.8(4) . . . . ?
C4 N1 C7 C8 77.7(4) . . . . ?
C4 N1 C15 C16 -172.9(4) . . . . ?
C4 C5 C6 C1 55.5(4) . . . . ?
C6 C1 C2 C3 59.0(4) . . . . ?
C7 N1 C4 C3 73.0(4) . . . . ?
C7 N1 C4 C5 -160.6(3) . . . . ?
C7 N1 C15 C16 61.0(5) . . . . ?
C7 C8 C9 C10 -174.4(4) . . . . ?
C7 C8 C13 C12 174.7(3) . . . . ?
C8 C9 C10 C11 -0.1(7) . . . . ?
C9 C8 C13 C12 -1.3(6) . . . . ?
C9 C10 C11 C12 -2.2(6) . . . . ?
C9 C10 C11 C14 179.8(4) . . . . ?
C10 C11 C12 C13 2.7(6) . . . . ?
C10 C11 C14 O1 -0.9(5) . . . . ?
C10 C11 C14 O2 178.9(3) . . . . ?
C11 C12 C13 C8 -0.9(6) . . . . ?
C12 C11 C14 O1 -178.9(3) . . . . ?
C12 C11 C14 O2 0.9(5) . . . . ?
C13 C8 C9 C10 1.8(6) . . . . ?
C14 C11 C12 C13 -179.3(3) . . . . ?
C15 N1 C4 C3 -53.7(5) . . . . ?
C15 N1 C4 C5 72.8(4) . . . . ?
C15 N1 C7 C8 -154.5(3) . . . . ?
C15 C16 C17 C18 173.6(5) . . . . ?
C15 C16 C21 C20 -173.6(4) . . . . ?
C16 C17 C18 C19 1.1(9) . . . . ?
C17 C16 C21 C20 2.3(7) . . . . ?
C17 C18 C19 C20 0.2(8) . . . . ?
C17 C18 C19 C22 -174.9(5) . . . . ?
C18 C19 C20 C21 -0.2(7) . . . . ?
C18 C19 C22 O3 168.4(4) . . . . ?
C18 C19 C22 O4 -11.9(7) . . . . ?
C19 C20 C21 C16 -1.0(6) . . . . ?
C20 C19 C22 O3 -6.6(6) . . . . ?
C20 C19 C22 O4 173.1(5) . . . . ?
C21 C16 C17 C18 -2.4(8) . . . . ?
C22 C19 C20 C21 174.7(4) . . . . ?
C23 N2 C1 C2 -55.3(4) . . . . ?
C23 N2 C1 C6 71.9(4) . . . . ?
C23 N2 C31 C32 -168.0(3) . . . . ?
C23 C24 C25 C26 -178.9(4) . . . . ?
C23 C24 C29 C28 178.6(4) . . . . ?
C24 C25 C26 C27 0.0(6) . . . . ?
C25 C24 C29 C28 -0.4(6) . . . . ?
C25 C26 C27 C28 0.0(6) . . . . ?
C25 C26 C27 C30 177.4(4) . . . . ?
C26 C27 C28 C29 -0.3(6) . . . . ?
C26 C27 C30 O7 9.9(5) . . . . ?
C26 C27 C30 O8 -171.2(3) . . . . ?
C27 C28 C29 C24 0.5(6) . . . . ?
C28 C27 C30 O7 -172.8(3) . . . . ?
C28 C27 C30 O8 6.1(5) . . . . ?
C29 C24 C25 C26 0.1(6) . . . . ?
C30 C27 C28 C29 -177.7(3) . . . . ?
C31 N2 C1 C2 69.7(4) . . . . ?
C31 N2 C1 C6 -163.1(3) . . . . ?
C31 N2 C23 C24 64.6(4) . . . . ?
C31 C32 C33 C34 -176.4(4) . . . . ?
C31 C32 C37 C36 176.8(3) . . . . ?
C32 C33 C34 C35 -1.5(6) . . . . ?
C33 C32 C37 C36 -1.2(5) . . . . ?
C33 C34 C35 C36 1.0(6) . . . . ?
C33 C34 C35 C38 -179.3(4) . . . . ?
C34 C35 C36 C37 -0.6(5) . . . . ?
C34 C35 C38 O5 175.3(3) . . . . ?
C34 C35 C38 O6 -3.0(5) . . . . ?
C35 C36 C37 C32 0.7(6) . . . . ?
C36 C35 C38 O5 -5.0(5) . . . . ?
C36 C35 C38 O6 176.7(3) . . . . ?
C37 C32 C33 C34 1.6(6) . . . . ?
C38 C35 C36 C37 179.7(3) . . . . ?
C40 N3 C39 O11 172.8(8) . . . . ?
C41 N3 C39 O11 1.2(13) . . . . ?
C43 N4 C42 O12 -2.3(14) . . . . ?
C44 N4 C42 O12 174.6(8) . . . . ?
C46 N5 C45 O13 176(2) . . . . ?
C47 N5 C45 O13 -24(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_11
_database_code_depnum_ccdc_archive 'CCDC 2042913'
loop_
_audit_author_name
_audit_author_address
'Stuart Batten'
;Monash University
Australia
;
_audit_update_record             
;
2020-11-24 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H44 Cu2 N2 O10'
_chemical_formula_weight         911.91

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   12.159(2)
_cell_length_b                   31.183(6)
_cell_length_c                   12.689(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4811.1(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    75883
_cell_measurement_theta_min      1.733
_cell_measurement_theta_max      32.269

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_F_000             1888
_exptl_transmission_factor_min   0.3964
_exptl_transmission_factor_max   0.7464
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.938
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Dectris Eiger 16M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            75883
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_av_R_equivalents  0.0962
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.733
_diffrn_reflns_theta_max         32.269
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.811
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.811
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.811
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             7037
_reflns_number_gt                2302
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'AS QEGUI'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7037
_refine_ls_number_parameters     279
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.2624
_refine_ls_R_factor_gt           0.1657
_refine_ls_wR_factor_ref         0.4812
_refine_ls_wR_factor_gt          0.4227
_refine_ls_goodness_of_fit_ref   1.309
_refine_ls_restrained_S_all      1.310
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
N1 N 0.1554(3) 0.51847(13) 0.8343(3) 0.0986(11) Uani 1 1 d . . . . .
C4 C 0.3802(5) 0.6310(2) 0.6593(7) 0.131(2) Uani 1 1 d . . . . .
C5 C 0.3014(7) 0.6097(2) 0.5900(6) 0.147(2) Uani 1 1 d . . . . .
H5 H 0.309574 0.611654 0.515703 0.176 Uiso 1 1 calc R U . . .
C6 C 0.2164(6) 0.58715(19) 0.6318(5) 0.1280(19) Uani 1 1 d . . . . .
H6 H 0.164123 0.574053 0.586429 0.154 Uiso 1 1 calc R U . . .
C7 C 0.2053(4) 0.58308(19) 0.7388(5) 0.1112(16) Uani 1 1 d . . . . .
C8 C 0.2764(6) 0.6030(2) 0.8014(6) 0.136(2) Uani 1 1 d . . . . .
H8 H 0.269246 0.600731 0.875779 0.164 Uiso 1 1 calc R U . . .
C9 C 0.3609(6) 0.6269(3) 0.7581(6) 0.143(2) Uani 1 1 d . . . . .
H9 H 0.408483 0.641505 0.805485 0.171 Uiso 1 1 calc R U . . .
C10 C 0.1120(4) 0.55661(17) 0.7849(4) 0.1090(15) Uani 1 1 d . . . . .
H10A H 0.071428 0.573871 0.837591 0.131 Uiso 1 1 calc R U . . .
H10B H 0.060031 0.548448 0.728286 0.131 Uiso 1 1 calc R U . . .
C11 C 0.0877(3) 0.50026(16) 0.9205(3) 0.0975(14) Uani 1 1 d . . . . .
C12 C 0.0942(4) 0.52837(18) 1.0189(4) 0.1027(14) Uani 1 1 d . . . . .
H12A H 0.172173 0.532736 1.038590 0.123 Uiso 1 1 calc R U . . .
H12B H 0.061469 0.556792 1.003823 0.123 Uiso 1 1 calc R U . . .
C13 C -0.0334(3) 0.49245(18) 0.8903(4) 0.1036(14) Uani 1 1 d . . . . .
H13A H -0.068810 0.520074 0.872254 0.124 Uiso 1 1 calc R U . . .
H13B H -0.036911 0.473621 0.827536 0.124 Uiso 1 1 calc R U . . .
C14 C 0.1855(5) 0.4883(2) 0.7541(4) 0.1177(17) Uani 1 1 d . . . . .
H14A H 0.219131 0.504076 0.694546 0.141 Uiso 1 1 calc R U . . .
H14B H 0.117996 0.474206 0.727532 0.141 Uiso 1 1 calc R U . . .
C15 C 0.2652(5) 0.4540(2) 0.7912(5) 0.1198(18) Uani 1 1 d . . . . .
C16 C 0.2597(7) 0.4135(2) 0.7386(7) 0.147(2) Uani 1 1 d . . . . .
H16 H 0.203124 0.407755 0.688854 0.177 Uiso 1 1 calc R U . . .
C17 C 0.3377(8) 0.3831(3) 0.7615(9) 0.173(3) Uani 1 1 d . . . . .
H17 H 0.335724 0.356426 0.725148 0.208 Uiso 1 1 calc R U . . .
C18 C 0.4153(8) 0.3896(3) 0.8322(9) 0.171(4) Uani 1 1 d . . . . .
C19 C 0.4178(6) 0.4300(4) 0.8852(6) 0.163(3) Uani 1 1 d . . . . .
H19 H 0.472424 0.434631 0.937539 0.195 Uiso 1 1 calc R U . . .
C20 C 0.3444(5) 0.4626(2) 0.8637(5) 0.129(2) Uani 1 1 d . . . . .
H20 H 0.349021 0.489671 0.897853 0.155 Uiso 1 1 calc R U . . .
Cu1A Cu 0.6827(4) 0.750000 0.3350(5) 0.1655(17) Uani 0.5 2 d S T P A 1
O1A O 0.5810(8) 0.7051(3) 0.3802(7) 0.146(3) Uiso 0.5 1 d D . P A 1
C1A C 0.5828(9) 0.6943(4) 0.4769(8) 0.111(3) Uiso 0.5 1 d D . P A 1
Cu2A Cu 0.7495(4) 0.750000 0.5196(6) 0.172(2) Uani 0.5 2 d S T P A 1
O2A O 0.6419(10) 0.7058(4) 0.5520(10) 0.155(3) Uiso 0.5 1 d D . P A 1
C2A C 0.4852(10) 0.6641(4) 0.5018(10) 0.131(4) Uiso 0.5 1 d D . P A 1
H2A H 0.443734 0.652024 0.445723 0.157 Uiso 0.5 1 calc R U P A 1
O3A O 0.7000(11) 0.2939(5) 0.8192(11) 0.188(5) Uiso 0.5 1 d D . P B 1
C3A C 0.4590(11) 0.6551(4) 0.6006(10) 0.118(4) Uiso 0.5 1 d D . P A 1
H3A H 0.508354 0.669159 0.647262 0.142 Uiso 0.5 1 calc R U P A 1
O4A O 0.6399(13) 0.2964(5) 1.0016(13) 0.192(5) Uiso 0.5 1 d D . P B 1
O5A O 0.617(2) 0.750000 0.155(2) 0.258(10) Uiso 0.5 2 d S . P A 1
O6A O 0.8264(14) 0.750000 0.6618(14) 0.146(5) Uiso 0.5 2 d S . P A 1
C21A C 0.5193(14) 0.3652(5) 0.8980(15) 0.149(5) Uiso 0.5 1 d D . P B 1
H21A H 0.543967 0.374815 0.965073 0.179 Uiso 0.5 1 calc R U P B 1
C22A C 0.5636(15) 0.3321(5) 0.8495(15) 0.191(6) Uiso 0.5 1 d D . P B 1
H22A H 0.544227 0.327022 0.778071 0.229 Uiso 0.5 1 calc R U P B 1
C23A C 0.6458(17) 0.3008(7) 0.9034(13) 0.149(7) Uiso 0.5 1 d D . P B 1
Cu1B Cu 0.7242(3) 0.750000 0.3936(4) 0.1349(14) Uani 0.5 2 d S T P A 2
O1B O 0.6229(9) 0.7072(3) 0.4289(9) 0.151(3) Uiso 0.5 1 d D . P A 2
C1B C 0.6188(11) 0.6954(4) 0.5219(9) 0.113(3) Uiso 0.5 1 d D . P A 2
Cu2B Cu 0.7792(3) 0.750000 0.5861(4) 0.1275(14) Uani 0.5 2 d S T P A 2
O2B O 0.6684(10) 0.7065(4) 0.6051(9) 0.160(4) Uiso 0.5 1 d D . P A 2
C2B C 0.5233(13) 0.6643(5) 0.5453(12) 0.155(5) Uiso 0.5 1 d D . P A 2
H2B H 0.489358 0.650851 0.486567 0.186 Uiso 0.5 1 calc R U P A 2
O3B O 0.6642(12) 0.2967(5) 0.8766(11) 0.147(4) Uiso 0.5 1 d D . P B 2
C3B C 0.4844(13) 0.6547(5) 0.6400(11) 0.130(4) Uiso 0.5 1 d D . P A 2
H3B H 0.525920 0.663518 0.699535 0.156 Uiso 0.5 1 calc R U P A 2
O4B O 0.6136(8) 0.2952(3) 1.0585(8) 0.138(3) Uiso 0.5 1 d D . P B 2
O5B O 0.6760(17) 0.750000 0.2160(17) 0.186(6) Uiso 0.5 2 d S . P A 2
O6B O 0.8107(13) 0.750000 0.7561(12) 0.158(4) Uiso 0.5 2 d S . P A 2
C21B C 0.4909(9) 0.3536(4) 0.8455(9) 0.111(3) Uiso 0.5 1 d D . P B 2
H21B H 0.510427 0.337064 0.785515 0.133 Uiso 0.5 1 calc R U P B 2
C22B C 0.5333(10) 0.3433(5) 0.9384(9) 0.137(4) Uiso 0.5 1 d D . P B 2
H22B H 0.510950 0.360178 0.997003 0.164 Uiso 0.5 1 calc R U P B 2
C23B C 0.6157(10) 0.3066(4) 0.9608(9) 0.123(4) Uiso 0.5 1 d D . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C14 1.433(7) . ?
N1 C10 1.444(6) . ?
N1 C11 1.482(6) . ?
C4 C9 1.282(9) . ?
C4 C3A 1.428(13) . ?
C4 C5 1.461(10) . ?
C4 C3B 1.486(16) . ?
C5 C6 1.358(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.370(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.328(9) . ?
C7 C10 1.520(7) . ?
C8 C9 1.385(10) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.528(7) . ?
C11 C13 1.540(6) . ?
C12 C13 1.515(6) 5_567 ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.518(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.359(9) . ?
C15 C16 1.431(10) . ?
C16 C17 1.373(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.318(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.428(13) . ?
C18 C21B 1.460(14) . ?
C18 C21A 1.70(2) . ?
C19 C20 1.380(10) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
Cu1A O1A 1.954(10) 8_575 ?
Cu1A O1A 1.954(10) . ?
Cu1A O3A 1.987(14) 7_765 ?
Cu1A O3A 1.987(14) 2_664 ?
Cu1A O5A 2.42(3) . ?
Cu1A Cu2A 2.479(9) . ?
O1A C1A 1.273(9) . ?
C1A O2A 1.246(9) . ?
C1A C2A 1.546(9) . ?
Cu2A O2A 1.946(13) . ?
Cu2A O2A 1.946(13) 8_575 ?
Cu2A O4A 1.987(17) 7_765 ?
Cu2A O4A 1.987(17) 2_664 ?
Cu2A O6A 2.032(18) . ?
Cu2A C23A 2.510(18) 2_664 ?
Cu2A C23A 2.510(18) 7_765 ?
C2A C3A 1.324(9) . ?
C2A H2A 0.9500 . ?
O3A C23A 1.273(10) . ?
C3A H3A 0.9500 . ?
O4A C23A 1.256(9) . ?
C21A C22A 1.318(9) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.555(10) . ?
C22A H22A 0.9500 . ?
Cu1B O1B 1.870(11) . ?
Cu1B O1B 1.870(11) 8_575 ?
Cu1B O3B 2.002(13) 7_765 ?
Cu1B O3B 2.002(13) 2_664 ?
Cu1B O5B 2.33(2) . ?
Cu1B Cu2B 2.532(7) . ?
O1B C1B 1.237(8) . ?
C1B O2B 1.264(9) . ?
C1B C2B 1.542(9) . ?
Cu2B O2B 1.927(12) . ?
Cu2B O2B 1.927(12) 8_575 ?
Cu2B O4B 1.953(10) 7_765 ?
Cu2B O4B 1.953(10) 2_664 ?
Cu2B O6B 2.190(15) . ?
C2B C3B 1.326(9) . ?
C2B H2B 0.9500 . ?
O3B C23B 1.259(9) . ?
C3B H3B 0.9500 . ?
O4B C23B 1.289(9) . ?
C21B C22B 1.327(9) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.549(9) . ?
C22B H22B 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
C14 N1 C10 109.0(4) . . ?
C14 N1 C11 114.5(4) . . ?
C10 N1 C11 115.7(4) . . ?
C9 C4 C3A 133.3(9) . . ?
C9 C4 C5 115.1(6) . . ?
C3A C4 C5 111.4(8) . . ?
C9 C4 C3B 111.6(9) . . ?
C5 C4 C3B 133.3(9) . . ?
C6 C5 C4 120.0(6) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 120.7(7) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 119.1(6) . . ?
C8 C7 C10 120.6(6) . . ?
C6 C7 C10 120.4(6) . . ?
C7 C8 C9 119.8(7) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C4 C9 C8 125.3(7) . . ?
C4 C9 H9 117.3 . . ?
C8 C9 H9 117.3 . . ?
N1 C10 C7 110.0(4) . . ?
N1 C10 H10A 109.7 . . ?
C7 C10 H10A 109.7 . . ?
N1 C10 H10B 109.7 . . ?
C7 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
N1 C11 C12 110.8(4) . . ?
N1 C11 C13 114.0(4) . . ?
C12 C11 C13 110.1(4) . . ?
C13 C12 C11 110.5(4) 5_567 . ?
C13 C12 H12A 109.5 5_567 . ?
C11 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 5_567 . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C12 C13 C11 110.2(4) 5_567 . ?
C12 C13 H13A 109.6 5_567 . ?
C11 C13 H13A 109.6 . . ?
C12 C13 H13B 109.6 5_567 . ?
C11 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
N1 C14 C15 113.9(5) . . ?
N1 C14 H14A 108.8 . . ?
C15 C14 H14A 108.8 . . ?
N1 C14 H14B 108.8 . . ?
C15 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C20 C15 C16 121.6(6) . . ?
C20 C15 C14 121.6(6) . . ?
C16 C15 C14 116.6(7) . . ?
C17 C16 C15 118.6(8) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C18 C17 C16 122.1(10) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C17 C18 C19 118.2(8) . . ?
C17 C18 C21B 114.2(11) . . ?
C19 C18 C21B 127.5(12) . . ?
C17 C18 C21A 143.1(11) . . ?
C19 C18 C21A 98.5(10) . . ?
C20 C19 C18 122.9(8) . . ?
C20 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
C15 C20 C19 116.5(8) . . ?
C15 C20 H20 121.7 . . ?
C19 C20 H20 121.7 . . ?
O1A Cu1A O1A 91.6(6) 8_575 . ?
O1A Cu1A O3A 89.4(5) 8_575 7_765 ?
O1A Cu1A O3A 167.8(6) . 7_765 ?
O1A Cu1A O3A 167.8(6) 8_575 2_664 ?
O1A Cu1A O3A 89.4(5) . 2_664 ?
O3A Cu1A O3A 87.0(8) 7_765 2_664 ?
O1A Cu1A O5A 93.9(5) 8_575 . ?
O1A Cu1A O5A 93.9(5) . . ?
O3A Cu1A O5A 98.2(6) 7_765 . ?
O3A Cu1A O5A 98.2(6) 2_664 . ?
O1A Cu1A Cu2A 86.0(4) 8_575 . ?
O1A Cu1A Cu2A 86.0(4) . . ?
O3A Cu1A Cu2A 81.9(4) 7_765 . ?
O3A Cu1A Cu2A 81.9(4) 2_664 . ?
O5A Cu1A Cu2A 179.8(7) . . ?
C1A O1A Cu1A 117.5(8) . . ?
O2A C1A O1A 132.2(11) . . ?
O2A C1A C2A 117.5(10) . . ?
O1A C1A C2A 110.1(9) . . ?
O2A Cu2A O2A 90.3(8) . 8_575 ?
O2A Cu2A O4A 174.3(7) . 7_765 ?
O2A Cu2A O4A 87.9(7) 8_575 7_765 ?
O2A Cu2A O4A 87.9(7) . 2_664 ?
O2A Cu2A O4A 174.3(7) 8_575 2_664 ?
O4A Cu2A O4A 93.4(9) 7_765 2_664 ?
O2A Cu2A O6A 97.0(5) . . ?
O2A Cu2A O6A 97.0(5) 8_575 . ?
O4A Cu2A O6A 77.9(6) 7_765 . ?
O4A Cu2A O6A 77.9(6) 2_664 . ?
O2A Cu2A Cu1A 88.8(4) . . ?
O2A Cu2A Cu1A 88.8(4) 8_575 . ?
O4A Cu2A Cu1A 96.5(5) 7_765 . ?
O4A Cu2A Cu1A 96.5(5) 2_664 . ?
O6A Cu2A Cu1A 171.8(5) . . ?
O2A Cu2A C23A 91.0(8) . 2_664 ?
O2A Cu2A C23A 155.9(6) 8_575 2_664 ?
O4A Cu2A C23A 92.8(8) 7_765 2_664 ?
O4A Cu2A C23A 29.6(4) 2_664 2_664 ?
O6A Cu2A C23A 106.8(5) . 2_664 ?
Cu1A Cu2A C23A 67.1(4) . 2_664 ?
O2A Cu2A C23A 155.9(6) . 7_765 ?
O2A Cu2A C23A 91.0(8) 8_575 7_765 ?
O4A Cu2A C23A 29.6(4) 7_765 7_765 ?
O4A Cu2A C23A 92.8(8) 2_664 7_765 ?
O6A Cu2A C23A 106.8(5) . 7_765 ?
Cu1A Cu2A C23A 67.1(4) . 7_765 ?
C23A Cu2A C23A 78.2(12) 2_664 7_765 ?
C1A O2A Cu2A 115.4(9) . . ?
C3A C2A C1A 120.4(12) . . ?
C3A C2A H2A 119.8 . . ?
C1A C2A H2A 119.8 . . ?
C23A O3A Cu1A 113.8(11) . 2_665 ?
C2A C3A C4 140.2(12) . . ?
C2A C3A H3A 109.9 . . ?
C4 C3A H3A 109.9 . . ?
C23A O4A Cu2A 98.9(12) . 2_665 ?
C22A C21A C18 115.2(17) . . ?
C22A C21A H21A 122.4 . . ?
C18 C21A H21A 122.4 . . ?
C21A C22A C23A 123.4(19) . . ?
C21A C22A H22A 118.3 . . ?
C23A C22A H22A 118.3 . . ?
O4A C23A O3A 147.5(17) . . ?
O4A C23A C22A 117.9(17) . . ?
O3A C23A C22A 94.0(12) . . ?
O4A C23A Cu2A 51.4(10) . 2_665 ?
O3A C23A Cu2A 97.1(10) . 2_665 ?
C22A C23A Cu2A 168.5(12) . 2_665 ?
O1B Cu1B O5B 93.8(5) . . ?
O1B Cu1B O5B 93.8(5) 8_575 . ?
O3B Cu1B O5B 93.8(5) 7_765 . ?
O3B Cu1B O5B 93.8(5) 2_664 . ?
O1B Cu1B Cu2B 86.7(4) . . ?
O1B Cu1B Cu2B 86.7(4) 8_575 . ?
O3B Cu1B Cu2B 85.7(4) 7_765 . ?
O3B Cu1B Cu2B 85.7(4) 2_664 . ?
O5B Cu1B Cu2B 179.3(5) . . ?
C1B O1B Cu1B 117.8(9) . . ?
O1B C1B O2B 134.2(12) . . ?
O1B C1B C2B 113.6(11) . . ?
O2B C1B C2B 111.7(11) . . ?
O2B Cu2B O4B 176.2(5) . 7_765 ?
O2B Cu2B O4B 88.9(5) 8_575 7_765 ?
O2B Cu2B O6B 90.0(4) . . ?
O2B Cu2B O6B 90.0(4) 8_575 . ?
O4B Cu2B O6B 93.4(5) 7_765 . ?
O4B Cu2B O6B 93.4(5) 2_664 . ?
O2B Cu2B Cu1B 86.3(4) . . ?
O2B Cu2B Cu1B 86.3(4) 8_575 . ?
O4B Cu2B Cu1B 90.2(3) 7_765 . ?
O4B Cu2B Cu1B 90.2(3) 2_664 . ?
O6B Cu2B Cu1B 174.8(5) . . ?
C1B O2B Cu2B 114.9(8) . . ?
C3B C2B C1B 125.9(14) . . ?
C3B C2B H2B 117.1 . . ?
C1B C2B H2B 117.1 . . ?
C2B C3B C4 124.5(14) . . ?
C2B C3B H3B 117.7 . . ?
C4 C3B H3B 117.7 . . ?
C22B C21B C18 122.2(12) . . ?
C22B C21B H21B 118.9 . . ?
C18 C21B H21B 118.9 . . ?
C21B C22B C23B 126.4(12) . . ?
C21B C22B H22B 116.8 . . ?
C23B C22B H22B 116.8 . . ?
O3B C23B O4B 139.3(12) . . ?
O3B C23B C22B 109.2(10) . . ?
O4B C23B C22B 111.5(10) . . ?

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
C9 C4 C5 C6 -0.9(10) . . . . ?
C3A C4 C5 C6 -176.4(8) . . . . ?
C3B C4 C5 C6 174.4(10) . . . . ?
C4 C5 C6 C7 -1.8(10) . . . . ?
C5 C6 C7 C8 2.7(9) . . . . ?
C5 C6 C7 C10 -178.1(6) . . . . ?
C6 C7 C8 C9 -0.8(10) . . . . ?
C10 C7 C8 C9 180.0(6) . . . . ?
C3A C4 C9 C8 177.2(10) . . . . ?
C5 C4 C9 C8 2.9(11) . . . . ?
C3B C4 C9 C8 -173.4(9) . . . . ?
C7 C8 C9 C4 -2.2(12) . . . . ?
C14 N1 C10 C7 -75.8(5) . . . . ?
C11 N1 C10 C7 153.6(4) . . . . ?
C8 C7 C10 N1 -69.2(7) . . . . ?
C6 C7 C10 N1 111.5(6) . . . . ?
C14 N1 C11 C12 159.4(4) . . . . ?
C10 N1 C11 C12 -72.6(5) . . . . ?
C14 N1 C11 C13 -75.7(5) . . . . ?
C10 N1 C11 C13 52.3(6) . . . . ?
N1 C11 C12 C13 -174.8(3) . . . 5_567 ?
C13 C11 C12 C13 58.1(6) . . . 5_567 ?
N1 C11 C13 C12 176.9(4) . . . 5_567 ?
C12 C11 C13 C12 -57.9(6) . . . 5_567 ?
C10 N1 C14 C15 160.7(5) . . . . ?
C11 N1 C14 C15 -68.0(6) . . . . ?
N1 C14 C15 C20 -34.5(7) . . . . ?
N1 C14 C15 C16 151.3(5) . . . . ?
C20 C15 C16 C17 -1.0(9) . . . . ?
C14 C15 C16 C17 173.1(6) . . . . ?
C15 C16 C17 C18 1.9(12) . . . . ?
C16 C17 C18 C19 -0.7(13) . . . . ?
C16 C17 C18 C21B -179.8(8) . . . . ?
C16 C17 C18 C21A 172.8(12) . . . . ?
C17 C18 C19 C20 -1.6(12) . . . . ?
C21B C18 C19 C20 177.4(7) . . . . ?
C21A C18 C19 C20 -177.6(7) . . . . ?
C16 C15 C20 C19 -1.1(8) . . . . ?
C14 C15 C20 C19 -174.9(5) . . . . ?
C18 C19 C20 C15 2.4(9) . . . . ?
Cu1A O1A C1A O2A -3.4(18) . . . . ?
Cu1A O1A C1A C2A 170.7(8) . . . . ?
O1A C1A O2A Cu2A 2.4(19) . . . . ?
C2A C1A O2A Cu2A -171.4(9) . . . . ?
O2A C1A C2A C3A 7.4(18) . . . . ?
O1A C1A C2A C3A -167.7(12) . . . . ?
C1A C2A C3A C4 179.1(14) . . . . ?
C9 C4 C3A C2A -175.6(15) . . . . ?
C5 C4 C3A C2A -1(2) . . . . ?
C17 C18 C21A C22A 26(2) . . . . ?
C19 C18 C21A C22A -159.9(14) . . . . ?
C18 C21A C22A C23A -169.4(15) . . . . ?
Cu2A O4A C23A O3A -17(4) 2_665 . . . ?
Cu2A O4A C23A C22A 174.6(17) 2_665 . . . ?
Cu1A O3A C23A O4A 15(4) 2_665 . . . ?
Cu1A O3A C23A C22A -175.3(11) 2_665 . . . ?
Cu1A O3A C23A Cu2A 1.7(13) 2_665 . . 2_665 ?
C21A C22A C23A O4A 27(3) . . . . ?
C21A C22A C23A O3A -146.7(18) . . . . ?
C21A C22A C23A Cu2A 48(9) . . . 2_665 ?
O1B Cu1B O1B C1B -86.7(11) 8_575 . . . ?
O3B Cu1B O1B C1B 85.8(11) 2_664 . . . ?
O5B Cu1B O1B C1B 179.5(10) . . . . ?
Cu2B Cu1B O1B C1B 0.0(10) . . . . ?
Cu1B O1B C1B O2B 2(2) . . . . ?
Cu1B O1B C1B C2B 172.8(10) . . . . ?
O1B C1B O2B Cu2B -2(2) . . . . ?
C2B C1B O2B Cu2B -173.8(10) . . . . ?
O1B C1B C2B C3B -163.3(16) . . . . ?
O2B C1B C2B C3B 10(2) . . . . ?
C1B C2B C3B C4 168.3(14) . . . . ?
C9 C4 C3B C2B -178.5(14) . . . . ?
C5 C4 C3B C2B 6(2) . . . . ?
C17 C18 C21B C22B -144.4(13) . . . . ?
C19 C18 C21B C22B 36.6(16) . . . . ?
C18 C21B C22B C23B -178.7(12) . . . . ?
Cu1B O3B C23B O4B -2(2) 2_665 . . . ?
Cu1B O3B C23B C22B 179.0(10) 2_665 . . . ?
Cu2B O4B C23B O3B 2(2) 2_665 . . . ?
Cu2B O4B C23B C22B -178.4(9) 2_665 . . . ?
C21B C22B C23B O3B 21(2) . . . . ?
C21B C22B C23B O4B -158.4(14) . . . . ?

_refine_diff_density_max         1.036
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.156

####################################################################### 
# 
# 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_6Co
_database_code_depnum_ccdc_archive 'CCDC 2042908'
loop_
_audit_author_name
_audit_author_address
'Stuart Batten'
;Monash University
Australia
;
_audit_update_record             
;
2020-11-06 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;
_audit_creation_date             2020-04-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39.5 H40.5 Co2.5 N2.5 O10.5, 0.25(C3 H7 N O)'
_chemical_formula_sum            'C40.25 H42.25 Co2.50 N2.75 O10.75'
_chemical_formula_weight         883.84
_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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.898(4)
_cell_length_b                   21.113(4)
_cell_length_c                   32.881(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.06(3)
_cell_angle_gamma                90
_cell_volume                     14451(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    14622
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.380
_cell_measurement_theta_min      1.374
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.813
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3652
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_min   0.2999
_exptl_transmission_factor_max   0.4348
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            92439
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.380
_diffrn_reflns_theta_min         1.374
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.987
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'MX2 Beamline Australian Synchrotron'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_measurement_device_type  'Dectris Eiger 16M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8350
_reflns_number_total             14622
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'AS QEGUI'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.421
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.255
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         14622
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1368
_refine_ls_R_factor_gt           0.1000
_refine_ls_restrained_S_all      2.315
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3111
_refine_ls_wR_factor_ref         0.3520
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N3-C39
 1.45 with sigma of 0.02
 N4-C44
 1.4 with sigma of 0.02
 N4-C42
 1.43 with sigma of 0.02
 N3-C41A
 1.5 with sigma of 0.02
 O12-C42
 1.2 with sigma of 0.02
 O3_$1-H10B
 2.041 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C41A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.05
4. Others
 Fixed Sof: O11(0.5) N3(0.5) C39(0.5) H39(0.5) C40A(0.25) H40A(0.25)
 H40B(0.25) H40C(0.25) C41A(0.25) H41A(0.25) H41B(0.25) H41C(0.25) C40B(0.25)
 H40D(0.25) H40E(0.25) H40F(0.25) C41B(0.25) H41D(0.25) H41E(0.25) H41F(0.25)
 O12(0.25) C42(0.25) H42(0.25) N4(0.25) C43(0.25) H43A(0.25) H43B(0.25)
 H43C(0.25) C44(0.25) H44A(0.25) H44B(0.25) H44C(0.25)
5.a Rotating group:
 O10(H10A,H10B)
5.b Ternary CH refined with riding coordinates:
 N2(H2), C1(H1), C4(H4)
5.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C15(H15A,
 H15B), C23(H23A,H23B), C31(H31A,H31B)
5.d Me refined with riding coordinates:
 C40A(H40A,H40B,H40C), C41A(H41A,H41B,H41C), C40B(H40D,H40E,H40F), C41B(H41D,
 H41E,H41F)
5.e Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C12(H12), C13(H13), C17(H17), C18(H18), C20(H20), C21(H21),
 C25(H25), C26(H26), C28(H28), C29(H29), C33(H33), C34(H34), C36(H36), C37(H37),
  C39(H39), C42(H42)
5.f Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C44(H44A,H44B,H44C)
;
_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
Co1 Co 0.38358(4) 0.26201(3) 0.24303(2) 0.0888(3) Uani 1 1 d . . . . .
Co2 Co 0.65535(4) 0.58539(3) 0.76040(2) 0.0887(3) Uani 1 1 d . . . . .
Co3 Co 0.500000 0.64302(4) 0.750000 0.0854(3) Uani 1 2 d S T P . .
O1 O 0.5568(2) 0.22421(19) 0.29752(12) 0.1016(11) Uani 1 1 d . . . . .
O2 O 0.46626(18) 0.28179(16) 0.28783(10) 0.0862(9) Uani 1 1 d . . . . .
O3 O 0.1910(3) -0.1182(2) 0.34183(18) 0.161(2) Uani 1 1 d . . . . .
O4 O 0.1783(2) -0.0289(2) 0.30747(13) 0.1034(11) Uani 1 1 d . . . . .
O5 O 0.2350(2) 0.11909(18) 0.74041(12) 0.1018(11) Uani 1 1 d . . . . .
O6 O 0.1785(2) 0.2021(2) 0.71649(11) 0.1025(11) Uani 1 1 d . . . . .
O7 O 0.6163(2) 0.53093(18) 0.71656(11) 0.0954(10) Uani 1 1 d . . . . .
O8 O 0.5173(2) 0.57307(18) 0.70622(11) 0.0978(10) Uani 1 1 d . . . . .
O9 O 0.59235(18) 0.64839(17) 0.77654(11) 0.0928(9) Uani 1 1 d . . . . .
O10 O 0.3069(2) 0.2584(2) 0.19673(13) 0.1150(13) Uani 1 1 d . . . . .
H10A H 0.262262 0.268625 0.204096 0.172 Uiso 1 1 d R U . . .
H10B H 0.306451 0.289920 0.173967 0.172 Uiso 1 1 d DR U . . .
O11 O 0.3664(3) 0.1737(2) 0.26504(17) 0.0598(13) Uani 0.5 1 d . . P . .
N1 N 0.3535(2) 0.1317(2) 0.46051(13) 0.0929(12) Uani 1 1 d . . . . .
N2 N 0.4312(2) 0.2929(2) 0.59956(13) 0.0927(11) Uani 1 1 d . . . . .
H2 H 0.397214 0.323818 0.603258 0.111 Uiso 1 1 calc R U . . .
N3 N 0.3412(8) 0.0705(4) 0.2591(5) 0.165(7) Uani 0.5 1 d D . P . .
C1 C 0.4041(3) 0.2460(3) 0.56875(17) 0.0928(14) Uani 1 1 d . . . . .
H1 H 0.371017 0.222624 0.581800 0.111 Uiso 1 1 calc R U . . .
C2 C 0.3709(3) 0.2769(3) 0.53222(17) 0.0962(14) Uani 1 1 d . . . . .
H2A H 0.401976 0.299834 0.517651 0.115 Uiso 1 1 calc R U . . .
H2B H 0.339774 0.307112 0.540749 0.115 Uiso 1 1 calc R U . . .
C3 C 0.3362(3) 0.2273(3) 0.50334(16) 0.0947(14) Uani 1 1 d . . . . .
H3A H 0.302034 0.207508 0.516966 0.114 Uiso 1 1 calc R U . . .
H3B H 0.316955 0.248360 0.479063 0.114 Uiso 1 1 calc R U . . .
C4 C 0.3823(3) 0.1767(3) 0.49107(15) 0.0873(13) Uani 1 1 d . . . . .
H4 H 0.415865 0.199186 0.477811 0.105 Uiso 1 1 calc R U . . .
C5 C 0.4166(3) 0.1456(3) 0.52997(18) 0.1006(15) Uani 1 1 d . . . . .
H5A H 0.385223 0.124804 0.545453 0.121 Uiso 1 1 calc R U . . .
H5B H 0.446827 0.113832 0.522174 0.121 Uiso 1 1 calc R U . . .
C6 C 0.4522(3) 0.1964(3) 0.55624(17) 0.1003(15) Uani 1 1 d . . . . .
H6A H 0.484280 0.216499 0.540957 0.120 Uiso 1 1 calc R U . . .
H6B H 0.474005 0.177105 0.580419 0.120 Uiso 1 1 calc R U . . .
C7 C 0.4013(3) 0.0995(3) 0.43897(16) 0.0913(14) Uani 1 1 d . . . . .
H7A H 0.382335 0.061339 0.426641 0.110 Uiso 1 1 calc R U . . .
H7B H 0.436351 0.086621 0.458555 0.110 Uiso 1 1 calc R U . . .
C8 C 0.4284(3) 0.1388(3) 0.40598(16) 0.0918(14) Uani 1 1 d . . . . .
C9 C 0.3919(3) 0.1866(3) 0.38631(16) 0.0942(14) Uani 1 1 d . . . . .
H9 H 0.352195 0.197421 0.395066 0.113 Uiso 1 1 calc R U . . .
C10 C 0.4153(3) 0.2187(3) 0.35288(16) 0.0957(15) Uani 1 1 d . . . . .
H10 H 0.390171 0.249395 0.338918 0.115 Uiso 1 1 calc R U . . .
C11 C 0.4756(3) 0.2046(2) 0.34087(15) 0.0894(13) Uani 1 1 d . . . . .
C12 C 0.5126(3) 0.1574(3) 0.36177(19) 0.1066(17) Uani 1 1 d . . . . .
H12 H 0.553341 0.147622 0.354265 0.128 Uiso 1 1 calc R U . . .
C13 C 0.4879(3) 0.1257(3) 0.39355(19) 0.1093(18) Uani 1 1 d . . . . .
H13 H 0.512593 0.094165 0.407069 0.131 Uiso 1 1 calc R U . . .
C14 C 0.5014(3) 0.2383(3) 0.30636(16) 0.0890(13) Uani 1 1 d . . . . .
C15 C 0.3078(3) 0.0876(3) 0.47790(16) 0.1057(18) Uani 1 1 d . . . . .
H15A H 0.277309 0.111353 0.492508 0.127 Uiso 1 1 calc R U . . .
H15B H 0.330952 0.058997 0.497007 0.127 Uiso 1 1 calc R U . . .
C16 C 0.2719(3) 0.0497(3) 0.44332(17) 0.0998(15) Uani 1 1 d . . . . .
C17 C 0.2449(3) 0.0795(3) 0.40882(17) 0.1003(16) Uani 1 1 d . . . . .
H17 H 0.245122 0.123494 0.407626 0.120 Uiso 1 1 calc R U . . .
C18 C 0.2175(3) 0.0453(3) 0.37581(19) 0.1055(17) Uani 1 1 d . . . . .
H18 H 0.198761 0.066444 0.352955 0.127 Uiso 1 1 calc R U . . .
C19 C 0.2179(3) -0.0212(3) 0.37682(16) 0.0978(15) Uani 1 1 d . . . . .
C20 C 0.2433(4) -0.0510(3) 0.4115(2) 0.133(3) Uani 1 1 d . . . . .
H20 H 0.241880 -0.094934 0.413099 0.159 Uiso 1 1 calc R U . . .
C21 C 0.2717(4) -0.0156(4) 0.44497(19) 0.131(3) Uani 1 1 d . . . . .
H21 H 0.290155 -0.036316 0.468037 0.157 Uiso 1 1 calc R U . . .
C22 C 0.1945(3) -0.0590(3) 0.34007(19) 0.1073(17) Uani 1 1 d . . . . .
C23 C 0.4864(3) 0.3286(3) 0.58627(18) 0.1028(16) Uani 1 1 d . . . . .
H23A H 0.475214 0.345419 0.559115 0.123 Uiso 1 1 calc R U . . .
H23B H 0.522449 0.299978 0.584743 0.123 Uiso 1 1 calc R U . . .
C24 C 0.5064(3) 0.3822(3) 0.61457(17) 0.0961(15) Uani 1 1 d . . . . .
C25 C 0.5684(3) 0.3909(3) 0.63018(18) 0.0978(15) Uani 1 1 d . . . . .
H25 H 0.599787 0.363128 0.622618 0.117 Uiso 1 1 calc R U . . .
C26 C 0.5864(3) 0.4403(3) 0.65718(17) 0.0958(14) Uani 1 1 d . . . . .
H26 H 0.629250 0.444923 0.667106 0.115 Uiso 1 1 calc R U . . .
C27 C 0.5405(3) 0.4823(3) 0.66923(16) 0.0906(14) Uani 1 1 d . . . . .
C28 C 0.4779(3) 0.4723(3) 0.65442(19) 0.1045(17) Uani 1 1 d . . . . .
H28 H 0.446013 0.498044 0.663575 0.125 Uiso 1 1 calc R U . . .
C29 C 0.4604(3) 0.4247(3) 0.6259(3) 0.120(2) Uani 1 1 d . . . . .
H29 H 0.418154 0.421446 0.614657 0.144 Uiso 1 1 calc R U . . .
C30 C 0.5584(3) 0.5326(3) 0.69963(17) 0.0911(14) Uani 1 1 d . . . . .
C31 C 0.4483(3) 0.2631(3) 0.64001(17) 0.1005(16) Uani 1 1 d . . . . .
H31A H 0.470485 0.293984 0.657997 0.121 Uiso 1 1 calc R U . . .
H31B H 0.477603 0.228236 0.636720 0.121 Uiso 1 1 calc R U . . .
C32 C 0.3899(3) 0.2385(3) 0.65988(17) 0.0941(14) Uani 1 1 d . . . . .
C33 C 0.3327(3) 0.2726(3) 0.65843(17) 0.0973(15) Uani 1 1 d . . . . .
H33 H 0.329081 0.310538 0.644040 0.117 Uiso 1 1 calc R U . . .
C34 C 0.2818(3) 0.2508(3) 0.67804(16) 0.0906(14) Uani 1 1 d . . . . .
H34 H 0.244277 0.274682 0.677222 0.109 Uiso 1 1 calc R U . . .
C35 C 0.2851(3) 0.1946(3) 0.69874(15) 0.0926(14) Uani 1 1 d . . . . .
C36 C 0.3422(3) 0.1596(3) 0.7000(2) 0.1076(17) Uani 1 1 d . . . . .
H36 H 0.345184 0.120984 0.713599 0.129 Uiso 1 1 calc R U . . .
C37 C 0.3937(3) 0.1819(3) 0.68127(19) 0.1038(16) Uani 1 1 d . . . . .
H37 H 0.431771 0.158792 0.682960 0.125 Uiso 1 1 calc R U . . .
C38 C 0.2293(3) 0.1717(3) 0.72024(16) 0.0912(14) Uani 1 1 d . . . . .
C39 C 0.3526(6) 0.1347(8) 0.2454(4) 0.129(6) Uani 0.5 1 d D . P A .
H39 H 0.347636 0.142417 0.217462 0.155 Uiso 0.5 1 calc R U P . .
C40A C 0.3465(16) 0.0631(11) 0.3068(7) 0.081(7) Uani 0.25 1 d . . P A 1
H40A H 0.338426 0.019835 0.313745 0.122 Uiso 0.25 1 calc R U P A 1
H40B H 0.388826 0.074972 0.317877 0.122 Uiso 0.25 1 calc R U P A 1
H40C H 0.315378 0.089996 0.318000 0.122 Uiso 0.25 1 calc R U P A 1
C41A C 0.305(2) 0.0257(15) 0.2275(12) 0.168(17) Uani 0.25 1 d D U P A 1
H41A H 0.300398 -0.015103 0.239696 0.252 Uiso 0.25 1 calc R U P A 1
H41B H 0.263752 0.043013 0.219138 0.252 Uiso 0.25 1 calc R U P A 1
H41C H 0.329567 0.021536 0.204200 0.252 Uiso 0.25 1 calc R U P A 1
C40B C 0.329(3) 0.0488(16) 0.2940(15) 0.148(18) Uani 0.25 1 d . . P A 2
H40D H 0.324201 0.003633 0.292377 0.223 Uiso 0.25 1 calc R U P A 2
H40E H 0.364222 0.058909 0.313892 0.223 Uiso 0.25 1 calc R U P A 2
H40F H 0.290426 0.067521 0.302021 0.223 Uiso 0.25 1 calc R U P A 2
C41B C 0.348(2) 0.0053(13) 0.2351(11) 0.140(13) Uani 0.25 1 d . . P A 2
H41D H 0.357356 0.014112 0.207552 0.210 Uiso 0.25 1 calc R U P A 2
H41E H 0.382417 -0.019173 0.248512 0.210 Uiso 0.25 1 calc R U P A 2
H41F H 0.308663 -0.018045 0.234766 0.210 Uiso 0.25 1 calc R U P A 2
O12 O 0.1793(12) 0.2162(14) 0.2106(8) 0.168(8) Uiso 0.25 1 d D . P C .
C42 C 0.1246(12) 0.2063(10) 0.2244(8) 0.118(8) Uiso 0.25 1 d D . P . .
H42 H 0.088205 0.231878 0.221512 0.141 Uiso 0.25 1 calc R U P B 1
N4 N 0.1319(5) 0.1513(6) 0.2436(4) 0.059(3) Uiso 0.25 1 d D . P C 1
C43 C 0.0974(7) 0.1146(7) 0.2682(4) 0.056(3) Uiso 0.25 1 d . . P C 1
H43A H 0.053215 0.113795 0.257419 0.084 Uiso 0.25 1 calc R U P C 1
H43B H 0.100576 0.132042 0.295241 0.084 Uiso 0.25 1 calc R U P C 1
H43C H 0.114327 0.072326 0.269046 0.084 Uiso 0.25 1 calc R U P C 1
C44 C 0.1940(9) 0.1231(13) 0.2468(9) 0.114(7) Uiso 0.25 1 d D . P C 1
H44A H 0.189898 0.078066 0.249630 0.171 Uiso 0.25 1 calc R U P C 1
H44B H 0.218979 0.139798 0.270312 0.171 Uiso 0.25 1 calc R U P C 1
H44C H 0.214991 0.132433 0.222714 0.171 Uiso 0.25 1 calc R U P C 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
Co1 O1 2.065(4) 2_655 ?
Co1 O2 2.209(4) . ?
Co1 O6 2.082(4) 7_556 ?
Co1 O9 2.074(4) 5_666 ?
Co1 O10 2.112(4) . ?
Co1 O11 2.044(5) . ?
Co2 O4 1.980(4) 8_556 ?
Co2 O5 1.975(4) 3 ?
Co2 O7 1.965(4) . ?
Co2 O9 1.977(4) . ?
Co3 O2 2.172(3) 6_566 ?
Co3 O2 2.172(3) 5_666 ?
Co3 O8 2.115(4) 2_656 ?
Co3 O8 2.115(4) . ?
Co3 O9 2.050(4) . ?
Co3 O9 2.050(4) 2_656 ?
O1 C14 1.252(7) . ?
O2 C14 1.295(6) . ?
O3 C22 1.255(8) . ?
O4 C22 1.267(7) . ?
O5 C38 1.293(7) . ?
O6 C38 1.237(6) . ?
O7 C30 1.286(7) . ?
O8 C30 1.245(7) . ?
O10 H10A 1.0079 . ?
O10 H10B 1.0009 . ?
O11 C39 1.070(18) . ?
N1 C4 1.473(7) . ?
N1 C7 1.446(7) . ?
N1 C15 1.484(7) . ?
N2 H2 0.9800 . ?
N2 C1 1.491(7) . ?
N2 C23 1.477(7) . ?
N2 C31 1.486(7) . ?
N3 C39 1.453(15) . ?
N3 C40A 1.57(3) . ?
N3 C41A 1.547(19) . ?
N3 C40B 1.28(5) . ?
N3 C41B 1.60(3) . ?
C1 H1 0.9800 . ?
C1 C2 1.484(8) . ?
C1 C6 1.533(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.550(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.516(8) . ?
C4 H4 0.9800 . ?
C4 C5 1.556(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.529(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.515(8) . ?
C8 C9 1.390(8) . ?
C8 C13 1.372(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.415(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.386(8) . ?
C11 C12 1.403(8) . ?
C11 C14 1.480(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.379(8) . ?
C13 H13 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.532(8) . ?
C16 C17 1.374(8) . ?
C16 C21 1.378(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.385(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.406(9) . ?
C19 C20 1.366(9) . ?
C19 C22 1.493(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.418(9) . ?
C21 H21 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.500(8) . ?
C24 C25 1.363(9) . ?
C24 C29 1.390(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.399(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.391(8) . ?
C27 C28 1.372(8) . ?
C27 C30 1.483(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.401(9) . ?
C29 H29 0.9300 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.526(8) . ?
C32 C33 1.391(8) . ?
C32 C37 1.385(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.373(8) . ?
C34 H34 0.9300 . ?
C34 C35 1.367(8) . ?
C35 C36 1.401(8) . ?
C35 C38 1.497(8) . ?
C36 H36 0.9300 . ?
C36 C37 1.369(9) . ?
C37 H37 0.9300 . ?
C39 H39 0.9300 . ?
C40A H40A 0.9600 . ?
C40A H40B 0.9600 . ?
C40A H40C 0.9600 . ?
C41A H41A 0.9600 . ?
C41A H41B 0.9600 . ?
C41A H41C 0.9600 . ?
C40B H40D 0.9600 . ?
C40B H40E 0.9600 . ?
C40B H40F 0.9600 . ?
C41B H41D 0.9600 . ?
C41B H41E 0.9600 . ?
C41B H41F 0.9600 . ?
O12 C42 1.285(18) . ?
C42 H42 0.9300 . ?
C42 N4 1.325(17) . ?
N4 C43 1.368(19) . ?
N4 C44 1.423(17) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O2 91.28(15) 2_655 . ?
O1 Co1 O6 178.27(17) 2_655 7_556 ?
O1 Co1 O9 88.59(15) 2_655 5_666 ?
O1 Co1 O10 89.05(17) 2_655 . ?
O6 Co1 O2 89.99(15) 7_556 . ?
O6 Co1 O10 89.89(18) 7_556 . ?
O9 Co1 O2 80.65(14) 5_666 . ?
O9 Co1 O6 92.78(16) 5_666 7_556 ?
O9 Co1 O10 89.92(17) 5_666 . ?
O10 Co1 O2 170.55(16) . . ?
O11 Co1 O1 90.64(19) . 2_655 ?
O11 Co1 O2 95.06(19) . . ?
O11 Co1 O6 88.08(19) . 7_556 ?
O11 Co1 O9 175.6(2) . 5_666 ?
O11 Co1 O10 94.4(2) . . ?
O5 Co2 O4 108.92(18) 3 8_556 ?
O5 Co2 O9 116.59(16) 3 . ?
O7 Co2 O4 106.09(18) . 8_556 ?
O7 Co2 O5 105.95(16) . 3 ?
O7 Co2 O9 110.30(17) . . ?
O9 Co2 O4 108.49(16) . 8_556 ?
O2 Co3 O2 86.10(18) 6_566 5_666 ?
O8 Co3 O2 92.13(14) . 5_666 ?
O8 Co3 O2 169.50(15) 2_656 5_666 ?
O8 Co3 O2 92.13(14) 2_656 6_566 ?
O8 Co3 O2 169.50(15) . 6_566 ?
O8 Co3 O8 91.4(2) 2_656 . ?
O9 Co3 O2 93.26(14) . 6_566 ?
O9 Co3 O2 82.09(14) . 5_666 ?
O9 Co3 O2 82.09(14) 2_656 6_566 ?
O9 Co3 O2 93.25(14) 2_656 5_666 ?
O9 Co3 O8 96.75(16) 2_656 2_656 ?
O9 Co3 O8 96.75(15) . . ?
O9 Co3 O8 87.69(15) . 2_656 ?
O9 Co3 O8 87.69(15) 2_656 . ?
O9 Co3 O9 173.7(2) 2_656 . ?
C14 O1 Co1 132.9(3) . 2_655 ?
Co3 O2 Co1 91.76(13) 5_666 . ?
C14 O2 Co1 123.9(3) . . ?
C14 O2 Co3 126.0(3) . 5_666 ?
C22 O4 Co2 112.8(4) . 8_455 ?
C38 O5 Co2 115.9(4) . 3_445 ?
C38 O6 Co1 134.6(4) . 7_556 ?
C30 O7 Co2 128.0(4) . . ?
C30 O8 Co3 139.4(4) . . ?
Co2 O9 Co1 110.18(18) . 5_666 ?
Co2 O9 Co3 118.22(18) . . ?
Co3 O9 Co1 99.40(16) . 5_666 ?
Co1 O10 H10A 118.6 . . ?
Co1 O10 H10B 118.1 . . ?
H10A O10 H10B 95.1 . . ?
C39 O11 Co1 122.3(7) . . ?
C4 N1 C15 112.4(4) . . ?
C7 N1 C4 112.3(4) . . ?
C7 N1 C15 112.9(5) . . ?
C1 N2 H2 106.9 . . ?
C23 N2 H2 106.9 . . ?
C23 N2 C1 113.4(4) . . ?
C23 N2 C31 110.4(5) . . ?
C31 N2 H2 106.9 . . ?
C31 N2 C1 112.0(4) . . ?
C39 N3 C40A 113.7(12) . . ?
C39 N3 C41A 116(2) . . ?
C39 N3 C41B 128.7(18) . . ?
C41A N3 C40A 126.5(19) . . ?
C40B N3 C39 131.3(18) . . ?
C40B N3 C41B 100(2) . . ?
N2 C1 H1 106.1 . . ?
N2 C1 C6 114.7(5) . . ?
C2 C1 N2 112.4(5) . . ?
C2 C1 H1 106.1 . . ?
C2 C1 C6 110.7(5) . . ?
C6 C1 H1 106.1 . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
C1 C2 C3 111.1(5) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 C2 111.4(5) . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
N1 C4 C3 113.8(4) . . ?
N1 C4 H4 105.9 . . ?
N1 C4 C5 114.8(4) . . ?
C3 C4 H4 105.9 . . ?
C3 C4 C5 109.7(4) . . ?
C5 C4 H4 105.9 . . ?
C4 C5 H5A 109.8 . . ?
C4 C5 H5B 109.8 . . ?
H5A C5 H5B 108.2 . . ?
C6 C5 C4 109.5(5) . . ?
C6 C5 H5A 109.8 . . ?
C6 C5 H5B 109.8 . . ?
C1 C6 H6A 109.8 . . ?
C1 C6 H6B 109.8 . . ?
C5 C6 C1 109.5(5) . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
N1 C7 H7A 108.7 . . ?
N1 C7 H7B 108.7 . . ?
N1 C7 C8 114.2(5) . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C9 C8 C7 120.5(5) . . ?
C13 C8 C7 120.5(5) . . ?
C13 C8 C9 118.9(5) . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.7(5) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.3(5) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 119.2(5) . . ?
C10 C11 C14 121.2(5) . . ?
C12 C11 C14 119.6(5) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.3(6) . . ?
C13 C12 H12 120.3 . . ?
C8 C13 C12 122.5(6) . . ?
C8 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
O1 C14 O2 123.8(5) . . ?
O1 C14 C11 118.1(5) . . ?
O2 C14 C11 118.1(5) . . ?
N1 C15 H15A 109.8 . . ?
N1 C15 H15B 109.8 . . ?
N1 C15 C16 109.4(4) . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 H15A 109.8 . . ?
C16 C15 H15B 109.8 . . ?
C17 C16 C15 120.7(5) . . ?
C17 C16 C21 119.2(6) . . ?
C21 C16 C15 119.8(6) . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.3(6) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(6) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C22 120.9(6) . . ?
C20 C19 C18 118.7(6) . . ?
C20 C19 C22 120.3(6) . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.7(6) . . ?
C21 C20 H20 119.7 . . ?
C16 C21 C20 120.0(6) . . ?
C16 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
O3 C22 O4 121.8(6) . . ?
O3 C22 C19 120.7(6) . . ?
O4 C22 C19 117.5(6) . . ?
N2 C23 H23A 109.1 . . ?
N2 C23 H23B 109.1 . . ?
N2 C23 C24 112.5(5) . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C25 C24 C23 122.6(5) . . ?
C25 C24 C29 117.9(6) . . ?
C29 C24 C23 119.5(6) . . ?
C24 C25 H25 118.9 . . ?
C24 C25 C26 122.3(6) . . ?
C26 C25 H25 118.9 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(6) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C30 120.6(5) . . ?
C28 C27 C26 117.4(5) . . ?
C28 C27 C30 121.7(5) . . ?
C27 C28 H28 118.9 . . ?
C27 C28 C29 122.2(6) . . ?
C29 C28 H28 118.9 . . ?
C24 C29 C28 119.8(6) . . ?
C24 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
O7 C30 C27 116.4(5) . . ?
O8 C30 O7 125.5(5) . . ?
O8 C30 C27 118.1(6) . . ?
N2 C31 H31A 109.0 . . ?
N2 C31 H31B 109.0 . . ?
N2 C31 C32 112.9(5) . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
C33 C32 C31 121.7(5) . . ?
C37 C32 C31 119.9(5) . . ?
C37 C32 C33 118.4(6) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(5) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.2(5) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 C36 118.6(5) . . ?
C34 C35 C38 120.5(5) . . ?
C36 C35 C38 120.9(5) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.5(6) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 H37 119.6 . . ?
C36 C37 C32 120.7(6) . . ?
C36 C37 H37 119.6 . . ?
O5 C38 C35 118.6(5) . . ?
O6 C38 O5 122.5(5) . . ?
O6 C38 C35 118.8(5) . . ?
O11 C39 N3 125.0(13) . . ?
O11 C39 H39 117.5 . . ?
N3 C39 H39 117.5 . . ?
N3 C40A H40A 109.5 . . ?
N3 C40A H40B 109.5 . . ?
N3 C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
N3 C41A H41A 109.5 . . ?
N3 C41A H41B 109.5 . . ?
N3 C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
N3 C40B H40D 109.5 . . ?
N3 C40B H40E 109.5 . . ?
N3 C40B H40F 109.5 . . ?
H40D C40B H40E 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
N3 C41B H41D 109.5 . . ?
N3 C41B H41E 109.5 . . ?
N3 C41B H41F 109.5 . . ?
H41D C41B H41E 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
O12 C42 H42 128.0 . . ?
O12 C42 N4 104(2) . . ?
N4 C42 H42 128.0 . . ?
C42 N4 C43 137.2(16) . . ?
C42 N4 C44 117.9(18) . . ?
C43 N4 C44 104.1(15) . . ?
N4 C43 H43A 109.5 . . ?
N4 C43 H43B 109.5 . . ?
N4 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N4 C44 H44A 109.5 . . ?
N4 C44 H44B 109.5 . . ?
N4 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 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
Co1 O1 C14 O2 4.6(9) 2_655 . . . ?
Co1 O1 C14 C11 -173.3(4) 2_655 . . . ?
Co1 O2 C14 O1 104.6(6) . . . . ?
Co1 O2 C14 C11 -77.5(5) . . . . ?
Co1 O6 C38 O5 53.4(8) 7_556 . . . ?
Co1 O6 C38 C35 -130.1(5) 7_556 . . . ?
Co1 O11 C39 N3 178.5(10) . . . . ?
Co2 O4 C22 O3 -5.1(9) 8_455 . . . ?
Co2 O4 C22 C19 175.2(4) 8_455 . . . ?
Co2 O5 C38 O6 5.9(7) 3_445 . . . ?
Co2 O5 C38 C35 -170.6(4) 3_445 . . . ?
Co2 O7 C30 O8 5.6(8) . . . . ?
Co2 O7 C30 C27 -175.5(3) . . . . ?
Co3 O2 C14 O1 -17.7(8) 5_666 . . . ?
Co3 O2 C14 C11 160.2(4) 5_666 . . . ?
Co3 O8 C30 O7 -16.9(9) . . . . ?
Co3 O8 C30 C27 164.3(4) . . . . ?
N1 C4 C5 C6 172.2(5) . . . . ?
N1 C7 C8 C9 -27.5(7) . . . . ?
N1 C7 C8 C13 156.0(5) . . . . ?
N1 C15 C16 C17 -47.9(8) . . . . ?
N1 C15 C16 C21 126.1(7) . . . . ?
N2 C1 C2 C3 -173.0(5) . . . . ?
N2 C1 C6 C5 171.2(5) . . . . ?
N2 C23 C24 C25 129.3(6) . . . . ?
N2 C23 C24 C29 -50.1(8) . . . . ?
N2 C31 C32 C33 -41.0(7) . . . . ?
N2 C31 C32 C37 141.4(5) . . . . ?
C1 N2 C23 C24 171.1(5) . . . . ?
C1 N2 C31 C32 -65.8(6) . . . . ?
C1 C2 C3 C4 -55.8(6) . . . . ?
C2 C1 C6 C5 -60.3(6) . . . . ?
C2 C3 C4 N1 -174.4(4) . . . . ?
C2 C3 C4 C5 55.5(6) . . . . ?
C3 C4 C5 C6 -58.2(6) . . . . ?
C4 N1 C7 C8 -77.9(6) . . . . ?
C4 N1 C15 C16 171.1(5) . . . . ?
C4 C5 C6 C1 59.9(6) . . . . ?
C6 C1 C2 C3 57.3(6) . . . . ?
C7 N1 C4 C3 159.4(4) . . . . ?
C7 N1 C4 C5 -73.1(6) . . . . ?
C7 N1 C15 C16 -60.7(7) . . . . ?
C7 C8 C9 C10 -173.8(5) . . . . ?
C7 C8 C13 C12 175.5(6) . . . . ?
C8 C9 C10 C11 -2.8(9) . . . . ?
C9 C8 C13 C12 -1.1(10) . . . . ?
C9 C10 C11 C12 1.1(8) . . . . ?
C9 C10 C11 C14 -179.1(5) . . . . ?
C10 C11 C12 C13 0.6(9) . . . . ?
C10 C11 C14 O1 178.6(5) . . . . ?
C10 C11 C14 O2 0.6(8) . . . . ?
C11 C12 C13 C8 -0.6(10) . . . . ?
C12 C11 C14 O1 -1.6(8) . . . . ?
C12 C11 C14 O2 -179.7(5) . . . . ?
C13 C8 C9 C10 2.8(9) . . . . ?
C14 C11 C12 C13 -179.2(6) . . . . ?
C15 N1 C4 C3 -72.1(6) . . . . ?
C15 N1 C4 C5 55.4(7) . . . . ?
C15 N1 C7 C8 153.8(5) . . . . ?
C15 C16 C17 C18 174.1(6) . . . . ?
C15 C16 C21 C20 -174.6(7) . . . . ?
C16 C17 C18 C19 -1.2(9) . . . . ?
C17 C16 C21 C20 -0.6(11) . . . . ?
C17 C18 C19 C20 2.8(10) . . . . ?
C17 C18 C19 C22 -173.9(6) . . . . ?
C18 C19 C20 C21 -3.3(11) . . . . ?
C18 C19 C22 O3 -175.3(7) . . . . ?
C18 C19 C22 O4 4.4(9) . . . . ?
C19 C20 C21 C16 2.3(13) . . . . ?
C20 C19 C22 O3 8.1(11) . . . . ?
C20 C19 C22 O4 -172.2(7) . . . . ?
C21 C16 C17 C18 0.1(10) . . . . ?
C22 C19 C20 C21 173.4(7) . . . . ?
C23 N2 C1 C2 -69.8(6) . . . . ?
C23 N2 C1 C6 57.8(7) . . . . ?
C23 N2 C31 C32 166.9(5) . . . . ?
C23 C24 C25 C26 -178.7(6) . . . . ?
C23 C24 C29 C28 175.9(6) . . . . ?
C24 C25 C26 C27 0.4(9) . . . . ?
C25 C24 C29 C28 -3.6(10) . . . . ?
C25 C26 C27 C28 1.5(9) . . . . ?
C25 C26 C27 C30 176.5(5) . . . . ?
C26 C27 C28 C29 -4.5(9) . . . . ?
C26 C27 C30 O7 -6.3(8) . . . . ?
C26 C27 C30 O8 172.6(5) . . . . ?
C27 C28 C29 C24 5.7(11) . . . . ?
C28 C27 C30 O7 168.5(5) . . . . ?
C28 C27 C30 O8 -12.6(8) . . . . ?
C29 C24 C25 C26 0.7(9) . . . . ?
C30 C27 C28 C29 -179.5(6) . . . . ?
C31 N2 C1 C2 164.4(5) . . . . ?
C31 N2 C1 C6 -67.9(6) . . . . ?
C31 N2 C23 C24 -62.3(7) . . . . ?
C31 C32 C33 C34 -177.1(5) . . . . ?
C31 C32 C37 C36 178.7(6) . . . . ?
C32 C33 C34 C35 -1.4(9) . . . . ?
C33 C32 C37 C36 1.1(9) . . . . ?
C33 C34 C35 C36 0.7(8) . . . . ?
C33 C34 C35 C38 179.5(5) . . . . ?
C34 C35 C36 C37 0.9(9) . . . . ?
C34 C35 C38 O5 -178.2(5) . . . . ?
C34 C35 C38 O6 5.2(8) . . . . ?
C35 C36 C37 C32 -1.8(10) . . . . ?
C36 C35 C38 O5 0.7(8) . . . . ?
C36 C35 C38 O6 -176.0(6) . . . . ?
C37 C32 C33 C34 0.5(8) . . . . ?
C38 C35 C36 C37 -178.0(6) . . . . ?
C40A N3 C39 O11 4(2) . . . . ?
C41A N3 C39 O11 165(2) . . . . ?
C40B N3 C39 O11 19(5) . . . . ?
C41B N3 C39 O11 -153(3) . . . . ?
O12 C42 N4 C43 173(2) . . . . ?
O12 C42 N4 C44 5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'




#=END OF CIF
####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 2042911'
loop_
_audit_author_name
_audit_author_address
'Stuart Batten'
;Monash University
Australia
;
_audit_update_record             
;
2020-11-06 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;
_audit_creation_date             2020-04-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H50 N2 O8.667 Zn2.667'
_chemical_formula_sum            'C62 H50 N2 O8.67 Zn2.67'
_chemical_formula_weight         1136.02
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   23.240(5)
_cell_length_b                   30.590(6)
_cell_length_c                   33.170(7)
_cell_angle_alpha                74.89(3)
_cell_angle_beta                 77.68(3)
_cell_angle_gamma                86.47(3)
_cell_volume                     22241(9)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    38659
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.587
_cell_measurement_theta_min      0.650
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.450
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.509
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             3512
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.010
_exptl_transmission_factor_max   0.4346
_exptl_transmission_factor_min   0.3176
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            668642
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        19.587
_diffrn_reflns_theta_max         19.587
_diffrn_reflns_theta_min         0.650
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'MX2 Beamline Australian Synchrotron'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_measurement_device_type  'Dectris Eiger 16M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                26958
_reflns_number_total             38659
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'AS QEGUI'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.239
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.794
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2468
_refine_ls_number_reflns         38659
_refine_ls_number_restraints     1745
_refine_ls_R_factor_all          0.1579
_refine_ls_R_factor_gt           0.1349
_refine_ls_restrained_S_all      1.913
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3863
_refine_ls_wR_factor_ref         0.4179
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C115-C116
 1.529 with sigma of 0.02
 C1-O3A
 1.26 with sigma of 0.0001
 C1-O3B
 1.26 with sigma of 0.0001
 C1-O4A
 1.26 with sigma of 0.0001
 C1-O4B
 1.26 with sigma of 0.0001
 C26-O5A
 1.26 with sigma of 0.0001
 C26-O5B
 1.26 with sigma of 0.0001
 C26-O6A
 1.26 with sigma of 0.0001
 C26-O6B
 1.26 with sigma of 0.0001
 C60-O9A
 1.26 with sigma of 0.0001
 C60-O9B
 1.26 with sigma of 0.0001
 C60-O10A
 1.26 with sigma of 0.0001
 C60-O10B
 1.26 with sigma of 0.0001
 C46-O7A
 1.26 with sigma of 0.0001
 C46-O7B
 1.26 with sigma of 0.0001
 C46-O8A
 1.26 with sigma of 0.0001
 C46-O8B
 1.26 with sigma of 0.0001
 C67-O11A
 1.26 with sigma of 0.0001
 C67-O11B
 1.26 with sigma of 0.0001
 C67-O12A
 1.26 with sigma of 0.0001
 C67-O12B
 1.26 with sigma of 0.0001
 C92-O13A
 1.26 with sigma of 0.0001
 C92-O13B
 1.26 with sigma of 0.0001
 C92-O14A
 1.26 with sigma of 0.0001
 C92-O14B
 1.26 with sigma of 0.0001
 C116-O15A
 1.26 with sigma of 0.0001
 C116-O15B
 1.26 with sigma of 0.0001
 C116-O16A
 1.26 with sigma of 0.0001
 C116-O16B
 1.26 with sigma of 0.0001
 C134-O17A
 1.26 with sigma of 0.0001
 C134-O17B
 1.26 with sigma of 0.0001
 C134-O18A
 1.26 with sigma of 0.0001
 C134-O18B
 1.26 with sigma of 0.0001
 C141-O19A
 1.26 with sigma of 0.0001
 C141-O19B
 1.26 with sigma of 0.0001
 C141-O20A
 1.26 with sigma of 0.0001
 C141-O20B
 1.26 with sigma of 0.0001
 C170-O21A
 1.26 with sigma of 0.0001
 C170-O21B
 1.26 with sigma of 0.0001
 C170-O22A
 1.26 with sigma of 0.0001
 C170-O22B
 1.26 with sigma of 0.0001
 C190-O23A
 1.26 with sigma of 0.0001
 C190-O24A
 1.26 with sigma of 0.0001
 C190-O24B
 1.26 with sigma of 0.0001
 C204-O25A
 1.26 with sigma of 0.0001
 C204-O25B
 1.26 with sigma of 0.0001
 C204-O26A
 1.26 with sigma of 0.0001
 C204-O26B
 1.26 with sigma of 0.0001
 C157-C152
 1.345 with sigma of 0.0001
 C134-C133
 1.5 with sigma of 0.0001
 O8A-C46 \\sim O7B-C46
 with sigma of 0.02
 O7A-C46 \\sim O8B-C46
 with sigma of 0.02
3. Restrained planarity
 C203, C204, O25B, O26B
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(O11A) \\sim Ueq, Uanis(Zn8A) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O6A)
\\sim Ueq, Uanis(O26A) \\sim Ueq, Uanis(Zn6A) \\sim Ueq, Uanis(Zn7A) \\sim Ueq,
Uanis(Zn7B) \\sim Ueq, Uanis(Zn5B) \\sim Ueq, Uanis(Zn6B) \\sim Ueq,
Uanis(Zn8B) \\sim Ueq, Uanis(Zn5A) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C204)
\\sim Ueq, Uanis(O16A) \\sim Ueq, Uanis(O25A) \\sim Ueq, Uanis(O6B) \\sim Ueq,
Uanis(O5B) \\sim Ueq, Uanis(O16B) \\sim Ueq, Uanis(O25B) \\sim Ueq, Uanis(O15B)
\\sim Ueq, Uanis(O26B) \\sim Ueq, Uanis(O5A) \\sim Ueq, Uanis(O15A) \\sim Ueq,
Uanis(C25) \\sim Ueq, Uanis(C203) \\sim Ueq, Uanis(C116) \\sim Ueq, Uanis(C27)
\\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C205) \\sim Ueq, Uanis(C202) \\sim Ueq,
Uanis(C115) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C206)
\\sim Ueq, Uanis(C201) \\sim Ueq, Uanis(C117) \\sim Ueq, Uanis(C114) \\sim Ueq,
Uanis(C121) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C200) \\sim Ueq, Uanis(C118)
\\sim Ueq, Uanis(C113) \\sim Ueq, Uanis(C122) \\sim Ueq, Uanis(C19) \\sim Ueq,
Uanis(C197) \\sim Ueq, Uanis(C112) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C20)
\\sim Ueq, Uanis(C196) \\sim Ueq, Uanis(C198) \\sim Ueq, Uanis(C109) \\sim Ueq,
Uanis(C17) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C195) \\sim Ueq, Uanis(C199)
\\sim Ueq, Uanis(C108) \\sim Ueq, Uanis(C110) \\sim Ueq, Uanis(C16) \\sim Ueq,
Uanis(C194) \\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C111) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C193) \\sim Ueq, Uanis(C106) \\sim Ueq, Uanis(N1) \\sim Ueq,
Uanis(N6) \\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C14)
\\sim Ueq, Uanis(C176) \\sim Ueq, Uanis(C179) \\sim Ueq, Uanis(N4) \\sim Ueq,
Uanis(C30) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C175)
\\sim Ueq, Uanis(C177) \\sim Ueq, Uanis(C180) \\sim Ueq, Uanis(C102) \\sim Ueq,
Uanis(C123) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C174) \\sim Ueq, Uanis(C178) \\sim Ueq,
Uanis(C185) \\sim Ueq, Uanis(C181) \\sim Ueq, Uanis(C101) \\sim Ueq,
Uanis(C103) \\sim Ueq, Uanis(C124) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C9)
\\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C173) \\sim Ueq, Uanis(C184) \\sim Ueq,
Uanis(C182) \\sim Ueq, Uanis(C100) \\sim Ueq, Uanis(C104) \\sim Ueq,
Uanis(C125) \\sim Ueq, Uanis(C129) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(C183) \\sim Ueq, Uanis(C99) \\sim Ueq,
Uanis(C126) \\sim Ueq, Uanis(C128) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C49)
\\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C159) \\sim Ueq, Uanis(C158) \\sim Ueq,
Uanis(C186) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C127) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C4) \\sim Ueq,
Uanis(C160) \\sim Ueq, Uanis(C155) \\sim Ueq, Uanis(C187) \\sim Ueq,
Uanis(C192) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C130)
\\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C54) \\sim Ueq,
Uanis(C55) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C3)
\\sim Ueq, Uanis(C161) \\sim Ueq, Uanis(C165) \\sim Ueq, Uanis(C154) \\sim Ueq,
Uanis(C156) \\sim Ueq, Uanis(C188) \\sim Ueq, Uanis(C191) \\sim Ueq, Uanis(C77)
\\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C131) \\sim Ueq, Uanis(C136) \\sim Ueq,
Uanis(C38) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C52)
\\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C162) \\sim Ueq, Uanis(C164) \\sim Ueq,
Uanis(C153) \\sim Ueq, Uanis(C157) \\sim Ueq, Uanis(C189) \\sim Ueq, Uanis(C76)
\\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C87) \\sim Ueq,
Uanis(C132) \\sim Ueq, Uanis(C135) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C56)
\\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C163) \\sim Ueq, Uanis(C152) \\sim Ueq,
Uanis(C190) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C84)
\\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C133) \\sim Ueq, Uanis(C42) \\sim Ueq,
Uanis(C62) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(O3B) \\sim Ueq, Uanis(O4A)
\\sim Ueq, Uanis(O3A) \\sim Ueq, Uanis(C166) \\sim Ueq, Uanis(C145) \\sim Ueq,
Uanis(O23A) \\sim Ueq, Uanis(O24A) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C85)
\\sim Ueq, Uanis(C134) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C48) \\sim Ueq,
Uanis(C61) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(Zn1B) \\sim Ueq, Uanis(Zn2A)
\\sim Ueq, Uanis(Zn3A) \\sim Ueq, Uanis(Zn3B) \\sim Ueq, Uanis(C167) \\sim Ueq,
Uanis(C172) \\sim Ueq, Uanis(C144) \\sim Ueq, Uanis(C146) \\sim Ueq, Uanis(C71)
\\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(O18B) \\sim Ueq, Uanis(O17A) \\sim Ueq,
Uanis(O18A) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C59)
\\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(Zn4B) \\sim Ueq, Uanis(O22B) \\sim Ueq,
Uanis(C168) \\sim Ueq, Uanis(C171) \\sim Ueq, Uanis(C143) \\sim Ueq,
Uanis(C147) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C89)
\\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(Zn1A) \\sim Ueq,
Uanis(Zn2B) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(Zn4A)
\\sim Ueq, Uanis(O8B) \\sim Ueq, Uanis(C169) \\sim Ueq, Uanis(C142) \\sim Ueq,
Uanis(C69) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C93)
\\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(O7A) \\sim Ueq, Uanis(O7B) \\sim Ueq,
Uanis(C46) \\sim Ueq, Uanis(O9A) \\sim Ueq, Uanis(O10A) \\sim Ueq, Uanis(O10B)
\\sim Ueq, Uanis(O8A) \\sim Ueq, Uanis(C170) \\sim Ueq, Uanis(C141) \\sim Ueq,
Uanis(C68) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(O20A) \\sim Ueq, Uanis(O19A)
\\sim Ueq, Uanis(O19B) \\sim Ueq, Uanis(O20B) \\sim Ueq, Uanis(C67) \\sim Ueq,
Uanis(C92) \\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(O12A) \\sim Ueq, Uanis(O12B)
\\sim Ueq, Uanis(O11B) \\sim Ueq, Uanis(O13B) \\sim Ueq, Uanis(O14B) \\sim Ueq,
Uanis(O13A) \\sim Ueq, Uanis(O14A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.001
Uanis(C149) \\sim Ueq, Uanis(C148) \\sim Ueq, Uanis(C151) \\sim Ueq,
Uanis(C150) \\sim Ueq, Uanis(C209) \\sim Ueq, Uanis(C210) \\sim Ueq,
Uanis(C208) \\sim Ueq, Uanis(C207) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C63)
\\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C95) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.001
Uanis(C120) \\sim Ueq, Uanis(C119) \\sim Ueq, Uanis(C140) \\sim Ueq,
Uanis(C139) \\sim Ueq, Uanis(C138) \\sim Ueq, Uanis(C137) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.001
Uanis(O17B) \\sim Ueq, Uanis(O9B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.001
Uanis(O4B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O24B) \\sim Ueq, Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.001
Uanis(O22A) \\sim Ueq, Uanis(O21B) \\sim Ueq, Uanis(O21A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.001
5. Others
 Sof(C201)=Sof(H201)=Sof(C202)=Sof(H202)=Sof(C205)=Sof(H205)=Sof(C206)=
 Sof(H206)=1-FVAR(1)
 Sof(C210)=Sof(H210)=Sof(C209)=Sof(H209)=Sof(C208)=Sof(H208)=Sof(C207)=
 Sof(H207)=FVAR(1)
 Fixed Sof: C64(0.25) H64(0.25) C63(0.25) H63(0.25) C66(0.25) H66(0.25)
 C65(0.25) H65(0.25) C95(0.5) H95(0.5) C96(0.5) H96(0.5) C97(0.5) H97(0.5)
 C98(0.5) H98(0.5) C138(0.25) H138(0.25) C137(0.25) H137(0.25) C140(0.25)
 H140(0.25) C139(0.25) H139(0.25) C150(0.5) H150(0.5) C151(0.5) H151(0.5)
 C148(0.5) H148(0.5) C149(0.5) H149(0.5) Zn1A(0.75) Zn2A(0.75) Zn3A(0.75)
 Zn4A(0.75) Zn5A(0.5) Zn6A(0.5) Zn7A(0.5) Zn8A(0.5) O3A(0.75) O4A(0.75)
 O5A(0.5) O6A(0.5) O7A(0.75) O8A(0.75) O9A(0.5) O10A(0.5) O11A(0.75) O12A(0.75)
 O13A(0.5) O14A(0.5) O15A(0.5) O16A(0.5) O17A(0.75) O18A(0.75) O19A(0.5)
 O20A(0.5) O21A(0.8) O22A(0.8) O23A(0.75) O24A(0.75) O25A(0.75) O26A(0.75)
 C57(0.75) H57(0.75) C58(0.75) H58(0.75) C61(0.75) H61(0.75) C62(0.75)
 H62(0.75) C89(0.5) H89(0.5) C90(0.5) H90(0.5) C93(0.5) H93(0.5) C94(0.5)
 H94(0.5) C113(0.5) H113(0.5) C114(0.5) H114(0.5) C117(0.5) H117(0.5) C118(0.5)
 H118(0.5) C131(0.75) H131(0.75) C132(0.75) H132(0.75) C135(0.75) H135(0.75)
 C136(0.75) H136(0.75) C143(0.5) H143(0.5) C144(0.5) H144(0.5) C146(0.5)
 H146(0.5) C147(0.5) H147(0.5) Zn1B(0.25) Zn2B(0.25) Zn3B(0.25) Zn4B(0.25)
 Zn5B(0.5) Zn6B(0.5) Zn7B(0.5) Zn8B(0.5) O3(0.25) O3B(0.25) O4B(0.25) O5B(0.5)
 O6B(0.5) O7B(0.25) O8B(0.25) O9B(0.5) O10B(0.5) O11B(0.25) O12B(0.25)
 O13B(0.5) O14B(0.5) O15B(0.5) O16B(0.5) O17B(0.25) O18B(0.25) O19B(0.5)
 O20B(0.5) O21B(0.2) O22B(0.2) O24B(0.25) O25B(0.25) O26B(0.25) C121(0.5)
 H121(0.5) C120(0.5) H120(0.5) C119(0.5) H119(0.5) C122(0.5) H122(0.5)
6.a Ternary CH refined with riding coordinates:
 C29(H29), C32(H32), C99(H99), C102(H102), C173(H173), C176(H176)
6.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C30(H30A,H30B), C31(H31A,H31B), C33(H33A,
 H33B), C34(H34A,H34B), C35(H35A,H35B), C49(H49A,H49B), C80(H80A,H80B),
 C81(H81A,H81B), C100(H10A,H10B), C101(H10C,H10D), C103(H10E,H10F), C104(H10G,
 H10H), C105(H10I,H10J), C123(H12A,H12B), C158(H15C,H15D), C159(H15E,H15F),
 C174(H17A,H17B), C175(H17C,H17D), C177(H17E,H17F), C178(H17G,H17H), C179(H17I,
 H17J), C193(H19A,H19B)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C27(H27), C28(H28),
  C37(H37), C38(H38), C40(H40), C41(H41), C43(H43), C44(H44), C47(H47),
 C48(H48), C51(H51), C52(H52), C54(H54), C55(H55), C64(H64), C63(H63), C66(H66),
  C65(H65), C69(H69), C70(H70), C72(H72), C73(H73), C75(H75), C76(H76),
 C78(H78), C79(H79), C83(H83), C84(H84), C86(H86), C87(H87), C95(H95), C96(H96),
  C97(H97), C98(H98), C107(H107), C108(H108), C110(H110), C111(H111),
 C125(H125), C126(H126), C128(H128), C129(H129), C138(H138), C137(H137),
 C140(H140), C139(H139), C150(H150), C151(H151), C148(H148), C149(H149),
 C153(H153), C154(H154), C156(H156), C157(H157), C161(H161), C162(H162),
 C164(H164), C165(H165), C167(H167), C168(H168), C171(H171), C172(H172),
 C181(H181), C182(H182), C184(H184), C185(H185), C187(H187), C188(H188),
 C191(H191), C192(H192), C195(H195), C196(H196), C198(H198), C199(H199),
 C210(H210), C209(H209), C208(H208), C207(H207), C57(H57), C58(H58), C61(H61),
 C62(H62), C89(H89), C90(H90), C93(H93), C94(H94), C113(H113), C114(H114),
 C117(H117), C118(H118), C131(H131), C132(H132), C135(H135), C136(H136),
 C143(H143), C144(H144), C146(H146), C147(H147), C201(H201), C202(H202),
 C205(H205), C206(H206), C121(H121), C120(H120), C119(H119), C122(H122)
6.d Fitted hexagon refined as free rotating group:
 C59(C64,C63,C56,C66,C65), C88(C95,C96,C91,C97,C98), C133(C138,C137,C130,C140,
 C139), C145(C150,C151,C142,C148,C149), C200(C210,C209,C203,C208,C207),
 C121(C115,C120,C119,C112,C122)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.74915(19) 0.25199(16) 0.96337(14) 0.1313(15) Uani 1 1 d . U . . .
O2 O 0.74758(17) 0.74162(14) 0.47324(14) 0.1205(13) Uani 1 1 d . U . . .
N1 N 0.8400(4) 0.2666(2) 0.5233(2) 0.158(2) Uani 1 1 d . U . . .
N2 N 0.7251(3) 0.22382(19) 0.40133(18) 0.1327(18) Uani 1 1 d . U . . .
N3 N 0.1110(3) 0.6381(2) 0.7695(2) 0.142(2) Uani 1 1 d . U . . .
N4 N 0.3121(3) 0.5659(3) 0.8422(2) 0.163(2) Uani 1 1 d . U . . .
N5 N 0.1778(3) -0.0602(3) 1.1058(2) 0.159(2) Uani 1 1 d . U . . .
N6 N 0.3822(3) -0.1257(2) 1.1742(2) 0.149(2) Uani 1 1 d . U . . .
C1 C 0.77565(11) 0.62685(11) 0.47114(7) 0.155(3) Uani 1 1 d D U . . .
C2 C 0.7902(5) 0.5792(3) 0.4734(4) 0.169(3) Uani 1 1 d . U . . .
C3 C 0.7809(7) 0.5486(6) 0.5119(6) 0.270(6) Uani 1 1 d . U . . .
H3 H 0.765403 0.558021 0.536572 0.324 Uiso 1 1 calc R U . . .
C4 C 0.7956(7) 0.5000(5) 0.5148(6) 0.261(6) Uani 1 1 d . U . . .
H4 H 0.788675 0.479620 0.541593 0.313 Uiso 1 1 calc R U . . .
C5 C 0.8173(5) 0.4849(4) 0.4821(4) 0.180(3) Uani 1 1 d . U . . .
C6 C 0.8208(7) 0.5159(6) 0.4469(6) 0.264(6) Uani 1 1 d . U . . .
H6 H 0.833273 0.505715 0.422311 0.317 Uiso 1 1 calc R U . . .
C7 C 0.8083(6) 0.5643(4) 0.4395(5) 0.224(5) Uani 1 1 d . U . . .
H7 H 0.813013 0.583398 0.412181 0.269 Uiso 1 1 calc R U . . .
C8 C 0.8339(6) 0.4380(4) 0.4862(4) 0.176(3) Uani 1 1 d . U . . .
C9 C 0.8005(6) 0.4040(4) 0.5180(4) 0.216(4) Uani 1 1 d . U . . .
H9 H 0.765786 0.411580 0.534759 0.260 Uiso 1 1 calc R U . . .
C10 C 0.8192(6) 0.3592(4) 0.5244(4) 0.204(4) Uani 1 1 d . U . . .
H10 H 0.796950 0.337164 0.545850 0.245 Uiso 1 1 calc R U . . .
C11 C 0.8677(5) 0.3471(3) 0.5008(3) 0.162(3) Uani 1 1 d . U . . .
C12 C 0.8978(6) 0.3772(5) 0.4699(4) 0.207(4) Uani 1 1 d . U . . .
H12 H 0.931171 0.368110 0.452838 0.248 Uiso 1 1 calc R U . . .
C13 C 0.8813(6) 0.4245(4) 0.4610(4) 0.204(4) Uani 1 1 d . U . . .
H13 H 0.903146 0.445407 0.438160 0.244 Uiso 1 1 calc R U . . .
C14 C 0.8894(5) 0.2976(3) 0.5099(3) 0.170(3) Uani 1 1 d . U . . .
H14A H 0.914806 0.292283 0.484319 0.204 Uiso 1 1 calc R U . . .
H14B H 0.912137 0.292082 0.532068 0.204 Uiso 1 1 calc R U . . .
C15 C 0.8515(4) 0.2236(3) 0.5506(3) 0.165(3) Uani 1 1 d . U . . .
H15A H 0.891822 0.214315 0.541331 0.198 Uiso 1 1 calc R U . . .
H15B H 0.825523 0.200909 0.548629 0.198 Uiso 1 1 calc R U . . .
C16 C 0.8418(5) 0.2268(3) 0.5971(3) 0.159(3) Uani 1 1 d . U . . .
C17 C 0.8837(5) 0.2177(3) 0.6205(3) 0.171(3) Uani 1 1 d . U . . .
H17 H 0.920878 0.208356 0.608650 0.206 Uiso 1 1 calc R U . . .
C18 C 0.8723(5) 0.2220(3) 0.6626(3) 0.166(3) Uani 1 1 d . U . . .
H18 H 0.903261 0.218681 0.676922 0.199 Uiso 1 1 calc R U . . .
C19 C 0.8184(4) 0.2307(3) 0.6827(3) 0.144(2) Uani 1 1 d . U . . .
C20 C 0.7728(5) 0.2374(4) 0.6599(3) 0.186(3) Uani 1 1 d . U . . .
H20 H 0.734314 0.243100 0.672423 0.223 Uiso 1 1 calc R U . . .
C21 C 0.7886(6) 0.2349(4) 0.6158(4) 0.192(4) Uani 1 1 d . U . . .
H21 H 0.759100 0.239389 0.600132 0.230 Uiso 1 1 calc R U . . .
C22 C 0.8054(4) 0.2331(3) 0.7270(2) 0.136(2) Uani 1 1 d . U . . .
C23 C 0.8339(4) 0.2067(3) 0.7561(3) 0.171(3) Uani 1 1 d . U . . .
H23 H 0.863050 0.186606 0.748034 0.205 Uiso 1 1 calc R U . . .
C24 C 0.8197(5) 0.2097(4) 0.7980(3) 0.183(4) Uani 1 1 d . U . . .
H24 H 0.838568 0.189741 0.817468 0.219 Uiso 1 1 calc R U . . .
C25 C 0.7810(3) 0.2388(3) 0.8128(2) 0.121(2) Uani 1 1 d . U . . .
C26 C 0.77123(10) 0.23960(9) 0.85845(10) 0.131(2) Uani 1 1 d D U . . .
C27 C 0.7484(4) 0.2584(3) 0.7857(3) 0.155(3) Uani 1 1 d . U . . .
H27 H 0.716162 0.275167 0.795500 0.186 Uiso 1 1 calc R U . . .
C28 C 0.7575(4) 0.2565(3) 0.7442(3) 0.163(3) Uani 1 1 d . U . . .
H28 H 0.731339 0.271066 0.727324 0.195 Uiso 1 1 calc R U . . .
C29 C 0.8146(4) 0.2638(3) 0.4870(2) 0.145(2) Uani 1 1 d . U . . .
H29 H 0.816317 0.294411 0.468102 0.173 Uiso 1 1 calc R U . . .
C30 C 0.7512(4) 0.2522(3) 0.5025(2) 0.156(3) Uani 1 1 d . U . . .
H30A H 0.731896 0.273616 0.518146 0.187 Uiso 1 1 calc R U . . .
H30B H 0.747496 0.222288 0.521996 0.187 Uiso 1 1 calc R U . . .
C31 C 0.7194(4) 0.2530(3) 0.4654(2) 0.148(2) Uani 1 1 d . U . . .
H31A H 0.679688 0.241593 0.477202 0.177 Uiso 1 1 calc R U . . .
H31B H 0.716816 0.283893 0.448699 0.177 Uiso 1 1 calc R U . . .
C32 C 0.7512(4) 0.2252(3) 0.4378(2) 0.133(2) Uani 1 1 d . U . . .
H32 H 0.749419 0.194074 0.455751 0.160 Uiso 1 1 calc R U . . .
C33 C 0.8154(4) 0.2362(3) 0.4227(2) 0.139(2) Uani 1 1 d . U . . .
H33A H 0.819744 0.266576 0.404006 0.166 Uiso 1 1 calc R U . . .
H33B H 0.834337 0.215321 0.406385 0.166 Uiso 1 1 calc R U . . .
C34 C 0.8462(4) 0.2333(3) 0.4604(2) 0.138(2) Uani 1 1 d . U . . .
H34A H 0.845647 0.202380 0.477623 0.166 Uiso 1 1 calc R U . . .
H34B H 0.886985 0.242610 0.449509 0.166 Uiso 1 1 calc R U . . .
C35 C 0.6720(4) 0.1975(3) 0.4138(3) 0.148(2) Uani 1 1 d . U . . .
H35A H 0.650509 0.205403 0.390778 0.178 Uiso 1 1 calc R U . . .
H35B H 0.647272 0.205161 0.438531 0.178 Uiso 1 1 calc R U . . .
C36 C 0.6838(4) 0.1475(3) 0.4242(3) 0.141(2) Uani 1 1 d . U . . .
C37 C 0.7338(5) 0.1282(3) 0.4066(3) 0.181(3) Uani 1 1 d . U . . .
H37 H 0.764805 0.146637 0.389792 0.217 Uiso 1 1 calc R U . . .
C38 C 0.7396(5) 0.0824(3) 0.4131(3) 0.185(3) Uani 1 1 d . U . . .
H38 H 0.772326 0.071067 0.397284 0.222 Uiso 1 1 calc R U . . .
C39 C 0.6999(4) 0.0521(3) 0.4414(3) 0.140(2) Uani 1 1 d . U . . .
C40 C 0.6540(6) 0.0704(4) 0.4614(4) 0.201(4) Uani 1 1 d . U . . .
H40 H 0.625188 0.051405 0.480568 0.241 Uiso 1 1 calc R U . . .
C41 C 0.6458(5) 0.1204(4) 0.4547(4) 0.196(4) Uani 1 1 d . U . . .
H41 H 0.614825 0.132217 0.471586 0.235 Uiso 1 1 calc R U . . .
C42 C 0.7081(4) 0.0043(3) 0.4491(3) 0.143(2) Uani 1 1 d . U . . .
C43 C 0.7608(5) -0.0159(4) 0.4430(4) 0.195(4) Uani 1 1 d . U . . .
H43 H 0.793840 0.002602 0.433105 0.234 Uiso 1 1 calc R U . . .
C44 C 0.7697(5) -0.0615(4) 0.4503(4) 0.194(4) Uani 1 1 d . U . . .
H44 H 0.808189 -0.072462 0.446327 0.232 Uiso 1 1 calc R U . . .
C45 C 0.7236(4) -0.0927(3) 0.4633(3) 0.140(2) Uani 1 1 d . U . . .
C46 C 0.73030(10) -0.14049(10) 0.47009(8) 0.151(3) Uani 1 1 d D U . . .
C47 C 0.6728(6) -0.0733(4) 0.4718(4) 0.212(4) Uani 1 1 d . U . . .
H47 H 0.640071 -0.091793 0.483875 0.254 Uiso 1 1 calc R U . . .
C48 C 0.6635(6) -0.0248(4) 0.4637(4) 0.212(4) Uani 1 1 d . U . . .
H48 H 0.625231 -0.013584 0.468896 0.255 Uiso 1 1 calc R U . . .
C49 C 0.7173(4) 0.2684(2) 0.3733(2) 0.143(2) Uani 1 1 d . U . . .
H49A H 0.748954 0.288158 0.372092 0.171 Uiso 1 1 calc R U . . .
H49B H 0.680355 0.281657 0.384596 0.171 Uiso 1 1 calc R U . . .
C50 C 0.7170(4) 0.2643(3) 0.3294(2) 0.129(2) Uani 1 1 d . U . . .
C51 C 0.6771(4) 0.2888(3) 0.3065(3) 0.143(2) Uani 1 1 d . U . . .
H51 H 0.648839 0.307085 0.318554 0.172 Uiso 1 1 calc R U . . .
C52 C 0.6803(4) 0.2854(3) 0.2640(3) 0.142(2) Uani 1 1 d . U . . .
H52 H 0.653936 0.302414 0.248534 0.171 Uiso 1 1 calc R U . . .
C53 C 0.7184(4) 0.2597(3) 0.2458(2) 0.125(2) Uani 1 1 d . U . . .
C54 C 0.7581(4) 0.2348(2) 0.2692(2) 0.134(2) Uani 1 1 d . U . . .
H54 H 0.785967 0.216463 0.256797 0.160 Uiso 1 1 calc R U . . .
C55 C 0.7569(4) 0.2370(3) 0.3102(2) 0.128(2) Uani 1 1 d . U . . .
H55 H 0.783553 0.219797 0.325311 0.153 Uiso 1 1 calc R U . . .
C59 C 0.7290(4) 0.2616(3) 0.11553(18) 0.146(3) Uani 1 1 d G U . . .
C64 C 0.7073(6) 0.2987(3) 0.1310(2) 0.105(7) Uani 0.25 1 d G U P A 2
H64 H 0.695181 0.324538 0.112718 0.126 Uiso 0.25 1 calc R U P A 2
C63 C 0.7037(6) 0.2973(3) 0.1736(3) 0.120(8) Uani 0.25 1 d G U P A 2
H63 H 0.689185 0.322216 0.183963 0.144 Uiso 0.25 1 calc R U P A 2
C56 C 0.7219(4) 0.2588(3) 0.20090(18) 0.128(2) Uani 1 1 d G U . A .
C66 C 0.7436(7) 0.2216(3) 0.1855(3) 0.145(10) Uani 0.25 1 d G U P A 2
H66 H 0.755724 0.195816 0.203710 0.175 Uiso 0.25 1 calc R U P A 2
C65 C 0.7472(7) 0.2230(3) 0.1428(3) 0.149(10) Uani 0.25 1 d G U P A 2
H65 H 0.761720 0.198137 0.132465 0.179 Uiso 0.25 1 calc R U P A 2
C60 C 0.73650(10) 0.26443(10) 0.06868(10) 0.150(3) Uani 1 1 d D U . . .
C67 C -0.13137(15) 0.73395(7) 0.52773(11) 0.156(3) Uani 1 1 d D U . . .
C68 C -0.0893(4) 0.7273(3) 0.5556(3) 0.147(3) Uani 1 1 d . U . . .
C69 C -0.0542(5) 0.7609(4) 0.5555(3) 0.178(3) Uani 1 1 d . U . . .
H69 H -0.055703 0.788721 0.535880 0.214 Uiso 1 1 calc R U . . .
C70 C -0.0152(4) 0.7557(4) 0.5840(3) 0.174(3) Uani 1 1 d . U . . .
H70 H 0.005084 0.780567 0.584906 0.209 Uiso 1 1 calc R U . . .
C71 C -0.0073(4) 0.7145(3) 0.6099(3) 0.146(3) Uani 1 1 d . U . . .
C72 C -0.0349(5) 0.6798(4) 0.6039(4) 0.189(4) Uani 1 1 d . U . . .
H72 H -0.027454 0.650658 0.619087 0.226 Uiso 1 1 calc R U . . .
C73 C -0.0740(5) 0.6850(4) 0.5763(4) 0.189(4) Uani 1 1 d . U . . .
H73 H -0.089555 0.659663 0.572033 0.227 Uiso 1 1 calc R U . . .
C74 C 0.0327(4) 0.7070(3) 0.6391(3) 0.141(2) Uani 1 1 d . U . . .
C75 C 0.0398(4) 0.7405(3) 0.6599(3) 0.158(3) Uani 1 1 d . U . . .
H75 H 0.021781 0.768599 0.652450 0.189 Uiso 1 1 calc R U . . .
C76 C 0.0736(4) 0.7323(3) 0.6917(3) 0.156(3) Uani 1 1 d . U . . .
H76 H 0.077621 0.754902 0.704865 0.187 Uiso 1 1 calc R U . . .
C77 C 0.1007(4) 0.6910(3) 0.7033(3) 0.145(3) Uani 1 1 d . U . . .
C78 C 0.0965(4) 0.6598(4) 0.6810(3) 0.169(3) Uani 1 1 d . U . . .
H78 H 0.115990 0.632155 0.687454 0.203 Uiso 1 1 calc R U . . .
C79 C 0.0631(4) 0.6685(3) 0.6481(3) 0.161(3) Uani 1 1 d . U . . .
H79 H 0.062503 0.647038 0.632849 0.193 Uiso 1 1 calc R U . . .
C80 C 0.1336(3) 0.6795(3) 0.7391(3) 0.145(3) Uani 1 1 d . U . . .
H80A H 0.175166 0.675858 0.727738 0.175 Uiso 1 1 calc R U . . .
H80B H 0.129266 0.704001 0.753111 0.175 Uiso 1 1 calc R U . . .
C81 C 0.0547(4) 0.6450(3) 0.7962(3) 0.158(3) Uani 1 1 d . U . . .
H81A H 0.031293 0.666290 0.779029 0.190 Uiso 1 1 calc R U . . .
H81B H 0.061418 0.658060 0.818425 0.190 Uiso 1 1 calc R U . . .
C82 C 0.0212(4) 0.6019(4) 0.8162(4) 0.160(3) Uani 1 1 d . U . . .
C83 C -0.0004(5) 0.5885(4) 0.8583(4) 0.192(4) Uani 1 1 d . U . . .
H83 H 0.005817 0.605652 0.876298 0.230 Uiso 1 1 calc R U . . .
C84 C -0.0334(5) 0.5469(4) 0.8751(4) 0.195(4) Uani 1 1 d . U . . .
H84 H -0.052991 0.540161 0.903542 0.234 Uiso 1 1 calc R U . . .
C85 C -0.0373(4) 0.5173(4) 0.8523(4) 0.166(3) Uani 1 1 d . U . . .
C86 C -0.0128(5) 0.5293(4) 0.8102(4) 0.201(4) Uani 1 1 d . U . . .
H86 H -0.014924 0.509854 0.793244 0.242 Uiso 1 1 calc R U . . .
C87 C 0.0164(5) 0.5721(4) 0.7915(4) 0.204(4) Uani 1 1 d . U . . .
H87 H 0.032519 0.580119 0.762434 0.244 Uiso 1 1 calc R U . . .
C88 C -0.0688(4) 0.4728(3) 0.8723(3) 0.172(3) Uani 1 1 d G U . . .
C95 C -0.1222(5) 0.4714(3) 0.9010(4) 0.242(10) Uani 0.5 1 d G U P B 2
H95 H -0.137886 0.497671 0.908293 0.291 Uiso 0.5 1 calc R U P B 2
C96 C -0.1523(4) 0.4307(4) 0.9188(4) 0.194(7) Uani 0.5 1 d G U P B 2
H96 H -0.188067 0.429799 0.937977 0.233 Uiso 0.5 1 calc R U P B 2
C91 C -0.1289(4) 0.3915(3) 0.9078(3) 0.168(3) Uani 1 1 d G U . B .
C97 C -0.0755(5) 0.3929(3) 0.8791(4) 0.214(9) Uani 0.5 1 d G U P B 2
H97 H -0.059848 0.366593 0.871806 0.257 Uiso 0.5 1 calc R U P B 2
C98 C -0.0454(4) 0.4335(4) 0.8613(4) 0.205(8) Uani 0.5 1 d G U P B 2
H98 H -0.009665 0.434465 0.842123 0.246 Uiso 0.5 1 calc R U P B 2
C92 C -0.16084(14) 0.35046(9) 0.92688(8) 0.189(4) Uani 1 1 d D U . . .
C99 C 0.1533(4) 0.6147(3) 0.7952(3) 0.143(2) Uani 1 1 d . U . . .
H99 H 0.131215 0.590137 0.817163 0.172 Uiso 1 1 calc R U . . .
C100 C 0.2004(4) 0.5918(3) 0.7686(3) 0.154(3) Uani 1 1 d . U . . .
H10A H 0.222886 0.614514 0.745458 0.185 Uiso 1 1 calc R U . . .
H10B H 0.182182 0.572116 0.756347 0.185 Uiso 1 1 calc R U . . .
C101 C 0.2420(4) 0.5637(3) 0.7967(3) 0.165(3) Uani 1 1 d . U . . .
H10C H 0.220325 0.538520 0.817351 0.197 Uiso 1 1 calc R U . . .
H10D H 0.273943 0.551357 0.778830 0.197 Uiso 1 1 calc R U . . .
C102 C 0.2667(4) 0.5908(3) 0.8195(3) 0.147(3) Uani 1 1 d . U . . .
H102 H 0.287830 0.615559 0.797191 0.176 Uiso 1 1 calc R U . . .
C103 C 0.2204(3) 0.6133(3) 0.8464(3) 0.149(3) Uani 1 1 d . U . . .
H10E H 0.239107 0.632614 0.858834 0.179 Uiso 1 1 calc R U . . .
H10F H 0.198041 0.590493 0.869488 0.179 Uiso 1 1 calc R U . . .
C104 C 0.1777(3) 0.6425(3) 0.8189(3) 0.142(2) Uani 1 1 d . U . . .
H10G H 0.145632 0.654062 0.837289 0.170 Uiso 1 1 calc R U . . .
H10H H 0.198918 0.668179 0.798607 0.170 Uiso 1 1 calc R U . . .
C105 C 0.2865(4) 0.5334(4) 0.8828(3) 0.182(3) Uani 1 1 d . U . . .
H10I H 0.252486 0.518903 0.879362 0.218 Uiso 1 1 calc R U . . .
H10J H 0.273467 0.549347 0.904921 0.218 Uiso 1 1 calc R U . . .
C106 C 0.3313(4) 0.4980(4) 0.8960(4) 0.180(3) Uani 1 1 d . U . . .
C107 C 0.3453(5) 0.4880(4) 0.9350(3) 0.192(4) Uani 1 1 d . U . . .
H107 H 0.324250 0.501823 0.955565 0.230 Uiso 1 1 calc R U . . .
C108 C 0.3901(5) 0.4577(4) 0.9451(4) 0.196(4) Uani 1 1 d . U . . .
H108 H 0.399828 0.453265 0.971637 0.236 Uiso 1 1 calc R U . . .
C109 C 0.4201(5) 0.4342(4) 0.9177(4) 0.182(3) Uani 1 1 d . U . . .
C110 C 0.4046(5) 0.4399(5) 0.8743(4) 0.228(5) Uani 1 1 d . U . . .
H110 H 0.422604 0.423749 0.854751 0.274 Uiso 1 1 calc R U . . .
C111 C 0.3584(6) 0.4736(5) 0.8667(4) 0.219(5) Uani 1 1 d . U . . .
H111 H 0.346113 0.479137 0.840915 0.262 Uiso 1 1 calc R U . . .
C116 C 0.61847(14) 0.31564(10) 0.94984(7) 0.175(3) Uani 1 1 d D U . . .
C123 C 0.3559(4) 0.5934(4) 0.8462(3) 0.171(3) Uani 1 1 d . U . . .
H12A H 0.377621 0.575793 0.866997 0.205 Uiso 1 1 calc R U . . .
H12B H 0.337004 0.618364 0.857113 0.205 Uiso 1 1 calc R U . . .
C124 C 0.4001(4) 0.6129(4) 0.8038(3) 0.158(3) Uani 1 1 d . U . . .
C125 C 0.4029(4) 0.5914(4) 0.7722(4) 0.189(4) Uani 1 1 d . U . . .
H125 H 0.380354 0.565689 0.777166 0.227 Uiso 1 1 calc R U . . .
C126 C 0.4413(4) 0.6088(4) 0.7304(3) 0.182(3) Uani 1 1 d . U . . .
H126 H 0.442330 0.595326 0.708173 0.218 Uiso 1 1 calc R U . . .
C127 C 0.4759(4) 0.6456(4) 0.7251(3) 0.162(3) Uani 1 1 d . U . . .
C128 C 0.4703(4) 0.6654(4) 0.7596(4) 0.179(3) Uani 1 1 d . U . . .
H128 H 0.492939 0.690541 0.756532 0.215 Uiso 1 1 calc R U . . .
C129 C 0.4322(5) 0.6484(4) 0.7976(3) 0.175(3) Uani 1 1 d . U . . .
H129 H 0.429171 0.662597 0.819548 0.210 Uiso 1 1 calc R U . . .
C133 C 0.5921(3) 0.6963(3) 0.60507(11) 0.180(3) Uani 1 1 d DG U . . .
C138 C 0.5372(5) 0.6794(7) 0.6070(2) 0.25(2) Uani 0.25 1 d G U P C 2
H138 H 0.525370 0.679033 0.581957 0.295 Uiso 0.25 1 calc R U P C 2
C137 C 0.4998(5) 0.6630(8) 0.6462(3) 0.197(15) Uani 0.25 1 d G U P C 2
H137 H 0.463039 0.651686 0.647506 0.236 Uiso 0.25 1 calc R U P C 2
C130 C 0.5174(4) 0.6635(4) 0.68361(18) 0.171(3) Uani 1 1 d G U . C .
C140 C 0.5724(5) 0.6804(7) 0.68172(13) 0.155(11) Uani 0.25 1 d G U P C 2
H140 H 0.584163 0.680719 0.706722 0.187 Uiso 0.25 1 calc R U P C 2
C139 C 0.6097(5) 0.6968(7) 0.6424(2) 0.191(15) Uani 0.25 1 d G U P C 2
H139 H 0.646493 0.708068 0.641173 0.229 Uiso 0.25 1 calc R U P C 2
C134 C 0.62915(12) 0.71457(8) 0.56149(8) 0.201(4) Uani 1 1 d D U . . .
C141 C -0.12591(12) 0.18122(9) 0.97981(8) 0.155(3) Uani 1 1 d D U . . .
C145 C 0.0150(4) 0.0922(3) 1.0126(3) 0.173(3) Uani 1 1 d G U . . .
C150 C 0.0217(4) 0.1201(4) 0.9715(3) 0.200(8) Uani 0.5 1 d G U P D 2
H150 H 0.056860 0.119813 0.951921 0.240 Uiso 0.5 1 calc R U P D 2
C151 C -0.0241(4) 0.1486(4) 0.9597(2) 0.199(8) Uani 0.5 1 d G U P D 2
H151 H -0.019617 0.167328 0.932194 0.239 Uiso 0.5 1 calc R U P D 2
C142 C -0.0766(3) 0.1491(3) 0.9890(3) 0.158(3) Uani 1 1 d G U . D .
C148 C -0.0833(4) 0.1211(4) 1.0300(3) 0.295(15) Uani 0.5 1 d G U P D 2
H148 H -0.118465 0.121427 1.049619 0.354 Uiso 0.5 1 calc R U P D 2
C149 C -0.0375(5) 0.0926(4) 1.0419(3) 0.238(10) Uani 0.5 1 d G U P D 2
H149 H -0.041989 0.073912 1.069347 0.286 Uiso 0.5 1 calc R U P D 2
C152 C 0.0654(3) 0.06360(15) 1.02472(14) 0.177(3) Uani 1 1 d D U . . .
C153 C 0.0843(4) 0.0613(4) 1.0593(4) 0.194(4) Uani 1 1 d . U . . .
H153 H 0.068169 0.081096 1.075814 0.233 Uiso 1 1 calc R U . . .
C154 C 0.1269(5) 0.0313(4) 1.0729(4) 0.201(4) Uani 1 1 d . U . . .
H154 H 0.137480 0.030375 1.098619 0.241 Uiso 1 1 calc R U . . .
C155 C 0.1538(5) 0.0028(4) 1.0490(4) 0.178(3) Uani 1 1 d . U . . .
C156 C 0.1408(6) 0.0094(5) 1.0122(4) 0.221(5) Uani 1 1 d . U . . .
H156 H 0.162677 -0.005819 0.993114 0.265 Uiso 1 1 calc R U . . .
C157 C 0.0950(3) 0.03836(16) 0.99926(15) 0.208(4) Uani 1 1 d D U . . .
H157 H 0.085286 0.040050 0.973114 0.250 Uiso 1 1 calc R U . . .
C158 C 0.2010(4) -0.0317(4) 1.0637(3) 0.188(4) Uani 1 1 d . U . . .
H15C H 0.212709 -0.050266 1.043610 0.225 Uiso 1 1 calc R U . . .
H15D H 0.235476 -0.015812 1.064391 0.225 Uiso 1 1 calc R U . . .
C159 C 0.1369(4) -0.0899(4) 1.0995(3) 0.171(3) Uani 1 1 d . U . . .
H15E H 0.158532 -0.112973 1.087068 0.205 Uiso 1 1 calc R U . . .
H15F H 0.113603 -0.072723 1.079631 0.205 Uiso 1 1 calc R U . . .
C160 C 0.0943(4) -0.1136(4) 1.1427(3) 0.146(3) Uani 1 1 d . U . . .
C161 C 0.0835(4) -0.0929(3) 1.1750(3) 0.160(3) Uani 1 1 d . U . . .
H161 H 0.101932 -0.065666 1.171724 0.192 Uiso 1 1 calc R U . . .
C162 C 0.0448(4) -0.1120(3) 1.2133(3) 0.154(3) Uani 1 1 d . U . . .
H162 H 0.037849 -0.097262 1.235105 0.185 Uiso 1 1 calc R U . . .
C163 C 0.0166(4) -0.1525(3) 1.2192(3) 0.141(2) Uani 1 1 d . U . . .
C164 C 0.0275(4) -0.1733(4) 1.1872(3) 0.165(3) Uani 1 1 d . U . . .
H164 H 0.009083 -0.200486 1.190460 0.198 Uiso 1 1 calc R U . . .
C165 C 0.0685(4) -0.1529(4) 1.1471(3) 0.168(3) Uani 1 1 d . U . . .
H165 H 0.076464 -0.167299 1.125051 0.202 Uiso 1 1 calc R U . . .
C166 C -0.0238(4) -0.1728(3) 1.2599(3) 0.138(2) Uani 1 1 d . U . . .
C167 C -0.0163(4) -0.1674(3) 1.2965(4) 0.175(3) Uani 1 1 d . U . . .
H167 H 0.017003 -0.152001 1.296496 0.210 Uiso 1 1 calc R U . . .
C168 C -0.0567(5) -0.1837(4) 1.3367(3) 0.187(4) Uani 1 1 d . U . . .
H168 H -0.050423 -0.176579 1.361048 0.225 Uiso 1 1 calc R U . . .
C169 C -0.1035(4) -0.2092(3) 1.3395(3) 0.146(3) Uani 1 1 d . U . . .
C170 C -0.14376(13) -0.22663(8) 1.37775(8) 0.145(3) Uani 1 1 d D U . . .
C171 C -0.1114(5) -0.2156(4) 1.3003(4) 0.196(4) Uani 1 1 d . U . . .
H171 H -0.143626 -0.232012 1.299943 0.235 Uiso 1 1 calc R U . . .
C172 C -0.0719(5) -0.1980(4) 1.2621(3) 0.183(3) Uani 1 1 d . U . . .
H172 H -0.078373 -0.203488 1.237167 0.220 Uiso 1 1 calc R U . . .
C173 C 0.2230(3) -0.0861(3) 1.1274(2) 0.140(2) Uani 1 1 d . U . . .
H173 H 0.202736 -0.110734 1.150263 0.168 Uiso 1 1 calc R U . . .
C174 C 0.2714(3) -0.1071(3) 1.1014(3) 0.146(3) Uani 1 1 d . U . . .
H17A H 0.254714 -0.126517 1.087976 0.175 Uiso 1 1 calc R U . . .
H17B H 0.293630 -0.083540 1.078967 0.175 Uiso 1 1 calc R U . . .
C175 C 0.3114(3) -0.1340(3) 1.1275(3) 0.143(2) Uani 1 1 d . U . . .
H17C H 0.342835 -0.146709 1.109539 0.172 Uiso 1 1 calc R U . . .
H17D H 0.289934 -0.158783 1.148810 0.172 Uiso 1 1 calc R U . . .
C176 C 0.3381(3) -0.1040(3) 1.1499(3) 0.135(2) Uani 1 1 d . U . . .
H176 H 0.358276 -0.079190 1.127166 0.162 Uiso 1 1 calc R U . . .
C177 C 0.2906(4) -0.0831(3) 1.1755(3) 0.149(3) Uani 1 1 d . U . . .
H17E H 0.307466 -0.063352 1.188427 0.179 Uiso 1 1 calc R U . . .
H17F H 0.268753 -0.106577 1.198195 0.179 Uiso 1 1 calc R U . . .
C178 C 0.2489(4) -0.0560(3) 1.1486(3) 0.156(3) Uani 1 1 d . U . . .
H17G H 0.217447 -0.043247 1.166579 0.188 Uiso 1 1 calc R U . . .
H17H H 0.269991 -0.031200 1.127022 0.188 Uiso 1 1 calc R U . . .
C179 C 0.3617(4) -0.1678(3) 1.2056(3) 0.160(3) Uani 1 1 d . U . . .
H17I H 0.361315 -0.191588 1.191143 0.192 Uiso 1 1 calc R U . . .
H17J H 0.321866 -0.163736 1.220450 0.192 Uiso 1 1 calc R U . . .
C180 C 0.4012(4) -0.1815(4) 1.2370(3) 0.154(3) Uani 1 1 d . U . . .
C181 C 0.4154(5) -0.1529(4) 1.2558(4) 0.193(4) Uani 1 1 d . U . . .
H181 H 0.399904 -0.123742 1.249311 0.232 Uiso 1 1 calc R U . . .
C182 C 0.4542(5) -0.1632(4) 1.2866(4) 0.195(4) Uani 1 1 d . U . . .
H182 H 0.463456 -0.140914 1.298557 0.234 Uiso 1 1 calc R U . . .
C183 C 0.4763(4) -0.2053(4) 1.2975(4) 0.177(3) Uani 1 1 d . U . . .
C184 C 0.4586(5) -0.2354(4) 1.2799(4) 0.203(4) Uani 1 1 d . U . . .
H184 H 0.470768 -0.265373 1.288239 0.244 Uiso 1 1 calc R U . . .
C185 C 0.4212(4) -0.2239(4) 1.2484(4) 0.192(4) Uani 1 1 d . U . . .
H185 H 0.411470 -0.245875 1.236231 0.230 Uiso 1 1 calc R U . . .
C186 C 0.5164(5) -0.2162(4) 1.3267(4) 0.177(3) Uani 1 1 d . U . . .
C187 C 0.5186(6) -0.1945(5) 1.3554(5) 0.227(5) Uani 1 1 d . U . . .
H187 H 0.492140 -0.170728 1.357462 0.273 Uiso 1 1 calc R U . . .
C188 C 0.5583(5) -0.2046(5) 1.3836(4) 0.206(4) Uani 1 1 d . U . . .
H188 H 0.556922 -0.187165 1.402920 0.248 Uiso 1 1 calc R U . . .
C189 C 0.5972(4) -0.2380(3) 1.3834(3) 0.156(3) Uani 1 1 d . U . . .
C190 C 0.64028(18) -0.24815(9) 1.41196(9) 0.154(3) Uani 1 1 d D U . . .
C191 C 0.6040(6) -0.2605(5) 1.3502(5) 0.233(5) Uani 1 1 d . U . . .
H191 H 0.633939 -0.281545 1.346479 0.280 Uiso 1 1 calc R U . . .
C192 C 0.5619(7) -0.2489(5) 1.3223(5) 0.242(5) Uani 1 1 d . U . . .
H192 H 0.564816 -0.263618 1.300635 0.291 Uiso 1 1 calc R U . . .
C193 C 0.4385(4) -0.1328(3) 1.1459(3) 0.167(3) Uani 1 1 d . U . . .
H19A H 0.430919 -0.148677 1.125761 0.200 Uiso 1 1 calc R U . . .
H19B H 0.464132 -0.151829 1.162907 0.200 Uiso 1 1 calc R U . . .
C194 C 0.4692(4) -0.0896(3) 1.1218(3) 0.152(3) Uani 1 1 d . U . . .
C195 C 0.4889(5) -0.0804(4) 1.0805(4) 0.211(4) Uani 1 1 d . U . . .
H195 H 0.481897 -0.099781 1.064693 0.253 Uiso 1 1 calc R U . . .
C196 C 0.5227(6) -0.0380(4) 1.0596(4) 0.211(4) Uani 1 1 d . U . . .
H196 H 0.541110 -0.033681 1.031046 0.253 Uiso 1 1 calc R U . . .
C197 C 0.5285(4) -0.0073(4) 1.0775(3) 0.159(3) Uani 1 1 d . U . . .
C198 C 0.5022(6) -0.0149(5) 1.1207(5) 0.235(5) Uani 1 1 d . U . . .
H198 H 0.502781 0.007784 1.134544 0.282 Uiso 1 1 calc R U . . .
C199 C 0.4746(5) -0.0566(5) 1.1436(4) 0.221(5) Uani 1 1 d . U . . .
H199 H 0.460105 -0.062161 1.172842 0.265 Uiso 1 1 calc R U . . .
C200 C 0.5601(4) 0.0359(3) 1.0562(3) 0.168(3) Uani 1 1 d G U . . .
C210 C 0.5902(7) 0.0551(5) 1.0793(3) 0.28(2) Uani 0.340(12) 1 d G U P E 2
H210 H 0.589165 0.041368 1.107972 0.339 Uiso 0.340(12) 1 calc R U P E 2
C209 C 0.6218(7) 0.0947(5) 1.0595(3) 0.31(3) Uani 0.340(12) 1 d G U P E 2
H209 H 0.641995 0.107552 1.074932 0.372 Uiso 0.340(12) 1 calc R U P E 2
C203 C 0.6234(4) 0.1152(3) 1.0166(3) 0.165(3) Uani 1 1 d G U . E .
C208 C 0.5932(6) 0.0961(4) 0.9936(2) 0.122(7) Uani 0.340(12) 1 d G U P E 2
H208 H 0.594261 0.109766 0.964894 0.146 Uiso 0.340(12) 1 calc R U P E 2
C207 C 0.5616(6) 0.0564(4) 1.0134(3) 0.141(8) Uani 0.340(12) 1 d G U P E 2
H207 H 0.541429 0.043582 0.997934 0.169 Uiso 0.340(12) 1 calc R U P E 2
C204 C 0.65575(11) 0.16002(11) 0.99852(7) 0.173(3) Uani 1 1 d D U . . .
Zn1A Zn 0.67305(5) 0.77114(4) 0.48665(4) 0.1233(4) Uani 0.75 1 d . U P F 1
Zn2A Zn 0.75368(5) 0.69242(4) 0.52810(4) 0.1367(4) Uani 0.75 1 d . U P F 1
Zn3A Zn 0.75394(5) 0.71614(4) 0.42709(3) 0.1220(4) Uani 0.75 1 d . U P F 1
Zn4A Zn 0.81048(4) 0.78289(3) 0.46586(3) 0.1160(4) Uani 0.75 1 d . U P F 1
Zn5A Zn 0.74259(9) 0.30947(6) 0.90949(6) 0.1407(7) Uani 0.5 1 d . U P G 1
Zn6A Zn 0.67794(7) 0.25527(5) 1.00153(5) 0.1131(5) Uani 0.5 1 d . U P E 1
Zn7A Zn 0.81445(7) 0.27117(5) 0.98403(4) 0.1124(5) Uani 0.5 1 d . U P G 1
Zn8A Zn 0.76665(7) 0.20288(5) 0.94469(4) 0.1073(5) Uani 0.5 1 d . U P E 1
O3A O 0.7732(3) 0.65218(16) 0.43488(10) 0.144(2) Uani 0.75 1 d D U P F 1
O4A O 0.7626(3) 0.63731(16) 0.50632(9) 0.159(2) Uani 0.75 1 d D U P F 1
O5A O 0.7442(3) 0.27445(11) 0.8661(2) 0.121(3) Uani 0.5 1 d D U P G 1
O6A O 0.7871(3) 0.20540(13) 0.88436(14) 0.102(2) Uani 0.5 1 d D U P E 1
O7A O 0.68460(14) -0.16434(14) 0.4803(2) 0.144(2) Uani 0.75 1 d D U P H 1
O8A O 0.78229(12) -0.15543(16) 0.4636(2) 0.1328(19) Uani 0.75 1 d D U P H 1
O9A O 0.78745(13) 0.2652(3) 0.04585(15) 0.109(2) Uani 0.5 1 d D U P I 1
O10A O 0.68903(13) 0.2615(3) 0.05700(16) 0.111(2) Uani 0.5 1 d D U P I 1
O11A O -0.1321(3) 0.77236(10) 0.50208(14) 0.131(2) Uani 0.75 1 d D U P J 1
O12A O -0.1638(2) 0.70073(11) 0.5325(2) 0.176(3) Uani 0.75 1 d D U P J 1
O13A O -0.1762(3) 0.33230(17) 0.90086(12) 0.207(6) Uani 0.5 1 d D U P B 1
O14A O -0.1447(2) 0.3276(2) 0.96011(11) 0.127(3) Uani 0.5 1 d D U P B 1
O15A O 0.66108(19) 0.3215(4) 0.91833(13) 0.177(4) Uani 0.5 1 d D U P G 1
O16A O 0.6113(4) 0.2952(2) 0.98878(8) 0.134(3) Uani 0.5 1 d D U P E 1
O17A O 0.6175(3) 0.75326(11) 0.53992(18) 0.164(3) Uani 0.75 1 d D U P F 1
O18A O 0.6682(2) 0.68604(14) 0.5530(3) 0.264(6) Uani 0.75 1 d D U P F 1
O19A O -0.1236(4) 0.22086(9) 0.9839(2) 0.132(3) Uani 0.5 1 d D U P K 1
O20A O -0.16583(16) 0.16934(19) 0.96453(14) 0.127(3) Uani 0.5 1 d D U P K 1
O21A O -0.18416(15) -0.25302(13) 1.37927(17) 0.143(2) Uani 0.8 1 d D U P L 1
O22A O -0.1391(2) -0.21273(14) 1.40949(9) 0.1395(19) Uani 0.8 1 d D U P L 1
O23A O 0.6302(3) -0.22818(13) 1.44154(10) 0.136(2) Uani 0.75 1 d D U P M 1
O24A O 0.68372(16) -0.27323(14) 1.40323(19) 0.141(2) Uani 0.75 1 d D U P M 1
O25A O 0.6452(4) 0.19257(11) 1.01580(14) 0.190(3) Uani 0.75 1 d D U P E 1
O26A O 0.70436(15) 0.1586(3) 0.97329(16) 0.184(3) Uani 0.75 1 d D U P E 1
C57 C 0.6771(6) 0.2650(4) 0.1814(4) 0.161(4) Uani 0.75 1 d . U P A 1
H57 H 0.640280 0.268800 0.197836 0.193 Uiso 0.75 1 calc R U P A 1
C58 C 0.6788(6) 0.2666(4) 0.1390(4) 0.154(4) Uani 0.75 1 d . U P A 1
H58 H 0.644653 0.271112 0.127966 0.185 Uiso 0.75 1 calc R U P A 1
C61 C 0.7834(5) 0.2550(4) 0.1309(4) 0.145(3) Uani 0.75 1 d . U P A 1
H61 H 0.819880 0.251898 0.113697 0.174 Uiso 0.75 1 calc R U P A 1
C62 C 0.7758(5) 0.2539(4) 0.1742(4) 0.145(3) Uani 0.75 1 d . U P A 1
H62 H 0.809204 0.249534 0.186072 0.174 Uiso 0.75 1 calc R U P A 1
C89 C -0.0622(7) 0.4508(5) 0.9097(5) 0.140(5) Uani 0.5 1 d . U P B 1
H89 H -0.037963 0.461273 0.924094 0.168 Uiso 0.5 1 calc R U P B 1
C90 C -0.0925(7) 0.4114(6) 0.9272(5) 0.147(5) Uani 0.5 1 d . U P B 1
H90 H -0.088801 0.395918 0.954691 0.177 Uiso 0.5 1 calc R U P B 1
C93 C -0.1298(9) 0.4162(8) 0.8682(8) 0.193(7) Uani 0.5 1 d . U P B 1
H93 H -0.152784 0.406316 0.852549 0.232 Uiso 0.5 1 calc R U P B 1
C94 C -0.0971(11) 0.4568(8) 0.8489(8) 0.204(8) Uani 0.5 1 d . U P B 1
H94 H -0.095863 0.471758 0.820464 0.245 Uiso 0.5 1 calc R U P B 1
C113 C 0.4665(8) 0.3763(6) 0.9645(6) 0.156(5) Uani 0.5 1 d . U P N 1
H113 H 0.433295 0.376618 0.985846 0.187 Uiso 0.5 1 calc R U P N 1
C114 C 0.5154(7) 0.3486(5) 0.9736(6) 0.146(5) Uani 0.5 1 d . U P N 1
H114 H 0.514575 0.331663 1.001424 0.175 Uiso 0.5 1 calc R U P N 1
C117 C 0.5621(9) 0.3705(7) 0.8982(6) 0.171(6) Uani 0.5 1 d . U P N 1
H117 H 0.593055 0.368434 0.875816 0.205 Uiso 0.5 1 calc R U P N 1
C118 C 0.5145(9) 0.3958(7) 0.8910(7) 0.172(6) Uani 0.5 1 d . U P N 1
H118 H 0.511310 0.409775 0.863049 0.206 Uiso 0.5 1 calc R U P N 1
C131 C 0.5457(6) 0.6340(5) 0.6616(5) 0.193(5) Uani 0.75 1 d . U P C 1
H131 H 0.540322 0.603034 0.672934 0.232 Uiso 0.75 1 calc R U P C 1
C132 C 0.5830(7) 0.6503(5) 0.6220(5) 0.201(5) Uani 0.75 1 d . U P C 1
H132 H 0.601817 0.630064 0.606828 0.242 Uiso 0.75 1 calc R U P C 1
C135 C 0.5495(8) 0.7214(6) 0.6224(6) 0.224(6) Uani 0.75 1 d . U P C 1
H135 H 0.541669 0.750336 0.606818 0.268 Uiso 0.75 1 calc R U P C 1
C136 C 0.5160(7) 0.7043(6) 0.6648(6) 0.219(6) Uani 0.75 1 d . U P C 1
H136 H 0.492781 0.724113 0.678480 0.262 Uiso 0.75 1 calc R U P C 1
C143 C -0.0730(7) 0.1091(6) 0.9842(5) 0.133(4) Uani 0.5 1 d . U P D 1
H143 H -0.101306 0.099498 0.972445 0.159 Uiso 0.5 1 calc R U P D 1
C144 C -0.0307(7) 0.0807(6) 0.9953(5) 0.140(5) Uani 0.5 1 d . U P D 1
H144 H -0.030989 0.051630 0.991555 0.168 Uiso 0.5 1 calc R U P D 1
C146 C 0.0155(8) 0.1353(7) 1.0137(6) 0.162(6) Uani 0.5 1 d . U P D 1
H146 H 0.048141 0.145620 1.020514 0.194 Uiso 0.5 1 calc R U P D 1
C147 C -0.0322(9) 0.1675(7) 1.0049(7) 0.185(7) Uani 0.5 1 d . U P D 1
H147 H -0.033918 0.196580 1.008920 0.222 Uiso 0.5 1 calc R U P D 1
C201 C 0.6146(10) 0.0383(7) 1.0329(6) 0.222(8) Uani 0.660(12) 1 d . U P E 1
H201 H 0.634540 0.011613 1.030066 0.267 Uiso 0.660(12) 1 calc R U P E 1
C202 C 0.6431(8) 0.0800(6) 1.0122(6) 0.198(7) Uani 0.660(12) 1 d . U P E 1
H202 H 0.679514 0.079674 0.994031 0.238 Uiso 0.660(12) 1 calc R U P E 1
C205 C 0.5775(10) 0.1198(7) 1.0469(7) 0.232(8) Uani 0.660(12) 1 d . U P E 1
H205 H 0.566234 0.147173 1.053601 0.279 Uiso 0.660(12) 1 calc R U P E 1
C206 C 0.5454(9) 0.0758(8) 1.0692(7) 0.231(8) Uani 0.660(12) 1 d . U P E 1
H206 H 0.514768 0.075254 1.092556 0.278 Uiso 0.660(12) 1 calc R U P E 1
Zn1B Zn 0.6896(2) 0.70056(16) 0.47569(16) 0.1721(16) Uani 0.25 1 d . U P F 2
Zn2B Zn 0.7416(2) 0.77116(17) 0.51347(17) 0.1738(16) Uani 0.25 1 d . U P F 2
Zn3B Zn 0.8275(2) 0.71667(17) 0.45640(16) 0.1736(16) Uani 0.25 1 d . U P F 2
Zn4B Zn 0.7448(3) 0.7923(2) 0.4133(2) 0.207(2) Uani 0.25 1 d . U P F 2
Zn5B Zn 0.68686(9) 0.23542(7) 0.93851(7) 0.1514(7) Uani 0.5 1 d . U P E 2
Zn6B Zn 0.72753(10) 0.30097(8) 0.98647(7) 0.1590(7) Uani 0.5 1 d . U P G 2
Zn7B Zn 0.82279(9) 0.25075(7) 0.93001(6) 0.1512(7) Uani 0.5 1 d . U P G 2
Zn8B Zn 0.74755(12) 0.19527(9) 1.01878(8) 0.1772(8) Uani 0.5 1 d . U P E 2
O3 O 0.6666(17) -0.2139(13) 1.4093(13) 0.233(14) Uani 0.25 1 d . U P M 2
O3B O 0.72418(15) 0.6430(3) 0.4746(9) 0.177(8) Uani 0.25 1 d D U P F 2
O4B O 0.82073(17) 0.65075(19) 0.4641(6) 0.191(9) Uani 0.25 1 d D U P F 2
O5B O 0.71945(14) 0.2457(3) 0.8774(2) 0.141(3) Uani 0.5 1 d D U P E 2
O6B O 0.81284(15) 0.2426(3) 0.87648(14) 0.162(4) Uani 0.5 1 d D U P G 2
O7B O 0.7295(9) -0.1703(2) 0.50455(14) 0.203(10) Uani 0.25 1 d D U P H 2
O8B O 0.7316(7) -0.1510(2) 0.43562(11) 0.280(18) Uani 0.25 1 d D U P H 2
O9B O 0.7496(7) 0.22541(11) 0.0635(3) 0.259(8) Uani 0.5 1 d D U P I 2
O10B O 0.7124(3) 0.29481(18) 0.04392(17) 0.181(5) Uani 0.5 1 d D U P I 2
O11B O -0.1630(2) 0.76917(13) 0.5237(9) 0.162(9) Uani 0.25 1 d D U P J 2
O12B O -0.1359(5) 0.70765(14) 0.50500(13) 0.140(7) Uani 0.25 1 d D U P J 2
O13B O -0.20939(17) 0.3461(4) 0.95313(18) 0.188(5) Uani 0.5 1 d D U P B 2
O14B O -0.1431(4) 0.31379(11) 0.9177(2) 0.180(5) Uani 0.5 1 d D U P B 2
O15B O 0.65182(18) 0.3244(2) 0.97206(13) 0.178(4) Uani 0.5 1 d D U P G 2
O16B O 0.6292(5) 0.28126(11) 0.93517(16) 0.161(4) Uani 0.5 1 d D U P E 2
O17B O 0.67410(17) 0.7351(2) 0.5623(3) 0.194(10) Uani 0.25 1 d D U P F 2
O18B O 0.6479(6) 0.68985(13) 0.53640(13) 0.113(5) Uani 0.25 1 d D U P F 2
O19B O -0.1165(6) 0.2070(2) 0.94268(11) 0.186(4) Uani 0.5 1 d D U P K 2
O20B O -0.17321(17) 0.1691(4) 1.0063(2) 0.199(5) Uani 0.5 1 d D U P K 2
O21B O -0.1757(3) -0.19380(14) 1.3855(4) 0.30(3) Uani 0.2 1 d D U P L 2
O22B O -0.1208(3) -0.2563(2) 1.40385(17) 0.181(11) Uani 0.2 1 d D U P L 2
O24B O 0.6391(12) -0.28634(14) 1.4382(2) 0.210(11) Uani 0.25 1 d D U P M 2
O25B O 0.6464(3) 0.1786(3) 0.96184(10) 0.094(4) Uani 0.25 1 d D U P E 2
O26B O 0.69942(15) 0.1571(7) 1.01600(16) 0.188(9) Uani 0.25 1 d D U P E 2
C121 C 0.5322(5) 0.3390(4) 0.9139(4) 0.193(8) Uani 0.5 1 d G U P N 2
H121 H 0.542790 0.315768 0.900384 0.232 Uiso 0.5 1 calc R U P N 2
C115 C 0.5642(3) 0.3461(3) 0.9425(3) 0.171(3) Uani 1 1 d DG U . . .
C120 C 0.5484(5) 0.3809(4) 0.9627(4) 0.221(9) Uani 0.5 1 d G U P N 2
H120 H 0.569842 0.385561 0.981824 0.265 Uiso 0.5 1 calc R U P N 2
C119 C 0.5005(5) 0.4086(4) 0.9542(4) 0.205(8) Uani 0.5 1 d G U P N 2
H119 H 0.489862 0.431856 0.967682 0.246 Uiso 0.5 1 calc R U P N 2
C112 C 0.4684(3) 0.4015(3) 0.9256(3) 0.174(3) Uani 1 1 d G U . . .
C122 C 0.4843(5) 0.3668(4) 0.9054(4) 0.202(9) Uani 0.5 1 d G U P N 2
H122 H 0.462808 0.362063 0.886242 0.243 Uiso 0.5 1 calc R U P N 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 Zn5A 2.180(5) . ?
O1 Zn6A 1.872(5) . ?
O1 Zn7A 1.970(4) . ?
O1 Zn8A 1.763(5) . ?
O1 Zn5B 1.962(4) . ?
O1 Zn6B 1.851(6) . ?
O1 Zn7B 1.833(5) . ?
O1 Zn8B 2.169(5) . ?
O2 Zn1A 1.924(5) . ?
O2 Zn2A 2.062(4) . ?
O2 Zn3A 1.866(5) . ?
O2 Zn4A 1.925(4) . ?
O2 Zn1B 1.873(6) . ?
O2 Zn2B 1.775(7) . ?
O2 Zn3B 1.987(7) . ?
O2 Zn4B 2.191(7) . ?
N1 C14 1.453(11) . ?
N1 C15 1.436(10) . ?
N1 C29 1.470(9) . ?
N2 C32 1.475(9) . ?
N2 C35 1.441(9) . ?
N2 C49 1.462(8) . ?
N3 C80 1.445(9) . ?
N3 C81 1.451(10) . ?
N3 C99 1.470(9) . ?
N4 C102 1.484(9) . ?
N4 C105 1.481(10) . ?
N4 C123 1.409(11) . ?
N5 C158 1.453(10) . ?
N5 C159 1.436(11) . ?
N5 C173 1.472(9) . ?
N6 C176 1.457(9) . ?
N6 C179 1.462(9) . ?
N6 C193 1.480(11) . ?
C1 C2 1.463(11) . ?
C1 O3A 1.2600(4) . ?
C1 O4A 1.2600(3) . ?
C1 O3B 1.2600(4) . ?
C1 O4B 1.2600(4) . ?
C2 C3 1.358(17) . ?
C2 C7 1.299(15) . ?
C3 H3 0.9300 . ?
C3 C4 1.488(18) . ?
C4 H4 0.9300 . ?
C4 C5 1.282(16) . ?
C5 C6 1.288(18) . ?
C5 C8 1.442(14) . ?
C6 H6 0.9300 . ?
C6 C7 1.459(18) . ?
C7 H7 0.9300 . ?
C8 C9 1.405(14) . ?
C8 C13 1.346(14) . ?
C9 H9 0.9300 . ?
C9 C10 1.389(14) . ?
C10 H10 0.9300 . ?
C10 C11 1.320(14) . ?
C11 C12 1.294(13) . ?
C11 C14 1.539(12) . ?
C12 H12 0.9300 . ?
C12 C13 1.445(15) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.538(11) . ?
C16 C17 1.345(12) . ?
C16 C21 1.301(13) . ?
C17 H17 0.9300 . ?
C17 C18 1.404(12) . ?
C18 H18 0.9300 . ?
C18 C19 1.335(11) . ?
C19 C20 1.404(11) . ?
C19 C22 1.456(11) . ?
C20 H20 0.9300 . ?
C20 C21 1.449(13) . ?
C21 H21 0.9300 . ?
C22 C23 1.350(10) . ?
C22 C28 1.388(11) . ?
C23 H23 0.9300 . ?
C23 C24 1.384(12) . ?
C24 H24 0.9300 . ?
C24 C25 1.334(12) . ?
C25 C26 1.488(8) . ?
C25 C27 1.304(10) . ?
C26 O5A 1.2600(4) . ?
C26 O6A 1.2600(5) . ?
C26 O5B 1.2600(4) . ?
C26 O6B 1.2600(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.362(11) . ?
C28 H28 0.9300 . ?
C29 H29 0.9800 . ?
C29 C30 1.487(11) . ?
C29 C34 1.503(10) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.557(11) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.465(10) . ?
C32 H32 0.9800 . ?
C32 C33 1.499(10) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.549(10) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.500(11) . ?
C36 C37 1.357(12) . ?
C36 C41 1.329(12) . ?
C37 H37 0.9300 . ?
C37 C38 1.364(12) . ?
C38 H38 0.9300 . ?
C38 C39 1.370(11) . ?
C39 C40 1.305(12) . ?
C39 C42 1.424(11) . ?
C40 H40 0.9300 . ?
C40 C41 1.493(13) . ?
C41 H41 0.9300 . ?
C42 C43 1.337(12) . ?
C42 C48 1.333(13) . ?
C43 H43 0.9300 . ?
C43 C44 1.366(13) . ?
C44 H44 0.9300 . ?
C44 C45 1.398(12) . ?
C45 C46 1.425(9) . ?
C45 C47 1.298(13) . ?
C46 O7A 1.2600(4) . ?
C46 O8A 1.2600(4) . ?
C46 O7B 1.2600(5) . ?
C46 O8B 1.2600(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.448(14) . ?
C48 H48 0.9300 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.494(10) . ?
C50 C51 1.383(10) . ?
C50 C55 1.376(10) . ?
C51 H51 0.9300 . ?
C51 C52 1.425(11) . ?
C52 H52 0.9300 . ?
C52 C53 1.305(10) . ?
C53 C54 1.394(10) . ?
C53 C56 1.482(9) . ?
C54 H54 0.9300 . ?
C54 C55 1.375(10) . ?
C55 H55 0.9300 . ?
C59 C64 1.3900 . ?
C59 C65 1.3900 . ?
C59 C60 1.506(6) . ?
C59 C58 1.284(13) . ?
C59 C61 1.444(12) . ?
C64 H64 0.9300 . ?
C64 C63 1.3900 . ?
C63 H63 0.9300 . ?
C63 C56 1.3900 . ?
C56 C66 1.3900 . ?
C56 C57 1.319(13) . ?
C56 C62 1.397(13) . ?
C66 H66 0.9300 . ?
C66 C65 1.3900 . ?
C65 H65 0.9300 . ?
C60 O9A 1.2600(4) . ?
C60 O10A 1.2600(3) . ?
C60 O9B 1.2600(3) . ?
C60 O10B 1.2600(5) . ?
C67 C68 1.455(9) . ?
C67 O11A 1.2600(5) . ?
C67 O12A 1.2600(4) . ?
C67 O11B 1.2600(4) . ?
C67 O12B 1.2600(3) . ?
C68 C69 1.349(12) . ?
C68 C73 1.363(12) . ?
C69 H69 0.9300 . ?
C69 C70 1.419(12) . ?
C70 H70 0.9300 . ?
C70 C71 1.352(11) . ?
C71 C72 1.352(12) . ?
C71 C74 1.449(11) . ?
C72 H72 0.9300 . ?
C72 C73 1.396(13) . ?
C73 H73 0.9300 . ?
C74 C75 1.410(11) . ?
C74 C79 1.334(11) . ?
C75 H75 0.9300 . ?
C75 C76 1.407(11) . ?
C76 H76 0.9300 . ?
C76 C77 1.375(11) . ?
C77 C78 1.369(12) . ?
C77 C80 1.500(10) . ?
C78 H78 0.9300 . ?
C78 C79 1.433(12) . ?
C79 H79 0.9300 . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 C82 1.495(12) . ?
C82 C83 1.338(13) . ?
C82 C87 1.398(14) . ?
C83 H83 0.9300 . ?
C83 C84 1.445(13) . ?
C84 H84 0.9300 . ?
C84 C85 1.343(13) . ?
C85 C86 1.350(13) . ?
C85 C88 1.507(11) . ?
C86 H86 0.9300 . ?
C86 C87 1.437(14) . ?
C87 H87 0.9300 . ?
C88 C95 1.3900 . ?
C88 C98 1.3900 . ?
C88 C89 1.285(15) . ?
C88 C94 1.31(2) . ?
C95 H95 0.9300 . ?
C95 C96 1.3900 . ?
C96 H96 0.9300 . ?
C96 C91 1.3900 . ?
C91 C97 1.3900 . ?
C91 C92 1.423(7) . ?
C91 C90 1.415(18) . ?
C91 C93 1.34(2) . ?
C97 H97 0.9300 . ?
C97 C98 1.3900 . ?
C98 H98 0.9300 . ?
C92 O13A 1.2600(3) . ?
C92 O14A 1.2600(4) . ?
C92 O13B 1.2600(4) . ?
C92 O14B 1.2600(4) . ?
C99 H99 0.9800 . ?
C99 C100 1.509(11) . ?
C99 C104 1.505(11) . ?
C100 H10A 0.9700 . ?
C100 H10B 0.9700 . ?
C100 C101 1.553(11) . ?
C101 H10C 0.9700 . ?
C101 H10D 0.9700 . ?
C101 C102 1.468(12) . ?
C102 H102 0.9800 . ?
C102 C103 1.500(11) . ?
C103 H10E 0.9700 . ?
C103 H10F 0.9700 . ?
C103 C104 1.571(9) . ?
C104 H10G 0.9700 . ?
C104 H10H 0.9700 . ?
C105 H10I 0.9700 . ?
C105 H10J 0.9700 . ?
C105 C106 1.501(12) . ?
C106 C107 1.354(13) . ?
C106 C111 1.399(15) . ?
C107 H107 0.9300 . ?
C107 C108 1.388(13) . ?
C108 H108 0.9300 . ?
C108 C109 1.355(14) . ?
C109 C110 1.522(15) . ?
C109 C112 1.476(12) . ?
C110 H110 0.9300 . ?
C110 C111 1.456(15) . ?
C111 H111 0.9300 . ?
C116 O15A 1.2600(5) . ?
C116 O16A 1.2600(4) . ?
C116 O15B 1.2600(3) . ?
C116 O16B 1.2600(3) . ?
C116 C115 1.543(7) . ?
C123 H12A 0.9700 . ?
C123 H12B 0.9700 . ?
C123 C124 1.552(13) . ?
C124 C125 1.366(13) . ?
C124 C129 1.300(12) . ?
C125 H125 0.9300 . ?
C125 C126 1.466(13) . ?
C126 H126 0.9300 . ?
C126 C127 1.374(12) . ?
C127 C128 1.408(13) . ?
C127 C130 1.493(10) . ?
C128 H128 0.9300 . ?
C128 C129 1.373(13) . ?
C129 H129 0.9300 . ?
C133 C138 1.3900 . ?
C133 C139 1.3900 . ?
C133 C134 1.5000 . ?
C133 C132 1.381(15) . ?
C133 C135 1.341(18) . ?
C138 H138 0.9300 . ?
C138 C137 1.3900 . ?
C137 H137 0.9300 . ?
C137 C130 1.3900 . ?
C130 C140 1.3900 . ?
C130 C131 1.357(16) . ?
C130 C136 1.243(16) . ?
C140 H140 0.9300 . ?
C140 C139 1.3900 . ?
C139 H139 0.9300 . ?
C134 O17A 1.2600(4) . ?
C134 O18A 1.2600(5) . ?
C134 O17B 1.2600(4) . ?
C134 O18B 1.2600(4) . ?
C141 C142 1.492(7) . ?
C141 O19A 1.2600(3) . ?
C141 O20A 1.2600(3) . ?
C141 O19B 1.2600(5) . ?
C141 O20B 1.2600(5) . ?
C145 C150 1.3900 . ?
C145 C149 1.3900 . ?
C145 C152 1.480(9) . ?
C145 C144 1.410(16) . ?
C145 C146 1.332(19) . ?
C150 H150 0.9300 . ?
C150 C151 1.3900 . ?
C151 H151 0.9300 . ?
C151 C142 1.3900 . ?
C142 C148 1.3900 . ?
C142 C143 1.268(16) . ?
C142 C147 1.46(2) . ?
C148 H148 0.9300 . ?
C148 C149 1.3900 . ?
C149 H149 0.9300 . ?
C152 C153 1.297(11) . ?
C152 C157 1.3450(4) . ?
C153 H153 0.9300 . ?
C153 C154 1.375(13) . ?
C154 H154 0.9300 . ?
C154 C155 1.363(15) . ?
C155 C156 1.282(14) . ?
C155 C158 1.538(13) . ?
C156 H156 0.9300 . ?
C156 C157 1.408(13) . ?
C157 H157 0.9300 . ?
C158 H15C 0.9700 . ?
C158 H15D 0.9700 . ?
C159 H15E 0.9700 . ?
C159 H15F 0.9700 . ?
C159 C160 1.581(12) . ?
C160 C161 1.353(12) . ?
C160 C165 1.337(12) . ?
C161 H161 0.9300 . ?
C161 C162 1.396(11) . ?
C162 H162 0.9300 . ?
C162 C163 1.385(11) . ?
C163 C164 1.347(12) . ?
C163 C166 1.477(11) . ?
C164 H164 0.9300 . ?
C164 C165 1.471(13) . ?
C165 H165 0.9300 . ?
C166 C167 1.316(11) . ?
C166 C172 1.374(12) . ?
C167 H167 0.9300 . ?
C167 C168 1.445(13) . ?
C168 H168 0.9300 . ?
C168 C169 1.349(12) . ?
C169 C170 1.403(9) . ?
C169 C171 1.418(13) . ?
C170 O21A 1.2600(4) . ?
C170 O22A 1.2600(3) . ?
C170 O21B 1.2600(4) . ?
C170 O22B 1.2600(4) . ?
C171 H171 0.9300 . ?
C171 C172 1.394(13) . ?
C172 H172 0.9300 . ?
C173 H173 0.9800 . ?
C173 C174 1.487(11) . ?
C173 C178 1.513(11) . ?
C174 H17A 0.9700 . ?
C174 H17B 0.9700 . ?
C174 C175 1.474(9) . ?
C175 H17C 0.9700 . ?
C175 H17D 0.9700 . ?
C175 C176 1.548(10) . ?
C176 H176 0.9800 . ?
C176 C177 1.463(11) . ?
C177 H17E 0.9700 . ?
C177 H17F 0.9700 . ?
C177 C178 1.520(11) . ?
C178 H17G 0.9700 . ?
C178 H17H 0.9700 . ?
C179 H17I 0.9700 . ?
C179 H17J 0.9700 . ?
C179 C180 1.496(11) . ?
C180 C181 1.293(13) . ?
C180 C185 1.335(12) . ?
C181 H181 0.9300 . ?
C181 C182 1.466(13) . ?
C182 H182 0.9300 . ?
C182 C183 1.344(13) . ?
C183 C184 1.335(14) . ?
C183 C186 1.447(13) . ?
C184 H184 0.9300 . ?
C184 C185 1.460(13) . ?
C185 H185 0.9300 . ?
C186 C187 1.306(15) . ?
C186 C192 1.421(16) . ?
C187 H187 0.9300 . ?
C187 C188 1.416(15) . ?
C188 H188 0.9300 . ?
C188 C189 1.321(13) . ?
C189 C190 1.488(10) . ?
C189 C191 1.421(16) . ?
C190 O23A 1.2600(3) . ?
C190 O24A 1.2600(4) . ?
C190 O3 1.22(4) . ?
C190 O24B 1.2600(5) . ?
C191 H191 0.9300 . ?
C191 C192 1.453(16) . ?
C192 H192 0.9300 . ?
C193 H19A 0.9700 . ?
C193 H19B 0.9700 . ?
C193 C194 1.489(11) . ?
C194 C195 1.310(13) . ?
C194 C199 1.411(14) . ?
C195 H195 0.9300 . ?
C195 C196 1.485(15) . ?
C196 H196 0.9300 . ?
C196 C197 1.259(14) . ?
C197 C198 1.397(15) . ?
C197 C200 1.483(11) . ?
C198 H198 0.9300 . ?
C198 C199 1.414(15) . ?
C199 H199 0.9300 . ?
C200 C210 1.3900 . ?
C200 C207 1.3900 . ?
C200 C201 1.33(2) . ?
C200 C206 1.40(2) . ?
C210 H210 0.9300 . ?
C210 C209 1.3900 . ?
C209 H209 0.9300 . ?
C209 C203 1.3900 . ?
C203 C208 1.3900 . ?
C203 C204 1.520(7) . ?
C203 C202 1.176(17) . ?
C203 C205 1.33(2) . ?
C208 H208 0.9300 . ?
C208 C207 1.3900 . ?
C207 H207 0.9300 . ?
C204 O25A 1.2600(3) . ?
C204 O26A 1.2600(5) . ?
C204 O25B 1.2600(4) . ?
C204 O26B 1.2600(3) . ?
Zn1A O7A 1.958(4) 1_565 ?
Zn1A O17A 1.923(6) . ?
Zn1A O23A 1.961(5) 1_564 ?
Zn2A O4A 1.984(4) . ?
Zn2A O12A 1.989(4) 1_655 ?
Zn2A O18A 1.982(5) . ?
Zn3A O3A 1.943(5) . ?
Zn3A O21A 1.972(4) 1_664 ?
Zn3A O24A 1.936(5) 1_564 ?
Zn4A O8A 1.947(5) 1_565 ?
Zn4A O11A 1.938(6) 1_655 ?
Zn4A O22A 1.960(4) 1_664 ?
Zn5A O5A 1.999(6) . ?
Zn5A O13A 1.989(6) 1_655 ?
Zn5A O15A 1.882(5) . ?
Zn6A O10A 1.970(5) 1_556 ?
Zn6A O16A 1.962(8) . ?
Zn6A O25A 2.009(5) . ?
Zn7A O9A 1.975(5) 1_556 ?
Zn7A O14A 1.917(7) 1_655 ?
Zn7A O19A 2.042(7) 1_655 ?
Zn8A O6A 1.938(5) . ?
Zn8A O20A 1.959(5) 1_655 ?
Zn8A O26A 1.953(6) . ?
C57 H57 0.9300 . ?
C57 C58 1.386(15) . ?
C58 H58 0.9300 . ?
C61 H61 0.9300 . ?
C61 C62 1.401(14) . ?
C62 H62 0.9300 . ?
C89 H89 0.9300 . ?
C89 C90 1.361(19) . ?
C90 H90 0.9300 . ?
C93 H93 0.9300 . ?
C93 C94 1.42(3) . ?
C94 H94 0.9300 . ?
C113 H113 0.9300 . ?
C113 C114 1.41(2) . ?
C113 C112 1.315(18) . ?
C114 H114 0.9300 . ?
C114 C115 1.375(18) . ?
C117 H117 0.9300 . ?
C117 C118 1.34(2) . ?
C117 C115 1.48(2) . ?
C118 H118 0.9300 . ?
C118 C112 1.43(2) . ?
C131 H131 0.9300 . ?
C131 C132 1.398(17) . ?
C132 H132 0.9300 . ?
C135 H135 0.9300 . ?
C135 C136 1.43(2) . ?
C136 H136 0.9300 . ?
C143 H143 0.9300 . ?
C143 C144 1.321(19) . ?
C144 H144 0.9300 . ?
C146 H146 0.9300 . ?
C146 C147 1.46(3) . ?
C147 H147 0.9300 . ?
C201 H201 0.9300 . ?
C201 C202 1.41(2) . ?
C202 H202 0.9300 . ?
C205 H205 0.9300 . ?
C205 C206 1.51(2) . ?
C206 H206 0.9300 . ?
Zn1B O3B 1.894(10) . ?
Zn1B O18B 1.991(7) . ?
Zn1B O24B 1.84(2) 1_564 ?
Zn2B O7B 1.753(8) 1_565 ?
Zn2B O11B 2.310(12) 1_655 ?
Zn2B O17B 2.120(8) . ?
Zn3B O4B 1.977(7) . ?
Zn3B O12B 1.929(8) 1_655 ?
Zn3B O22B 1.909(8) 1_664 ?
Zn4B O3 1.87(4) 1_564 ?
Zn4B O8B 2.038(9) 1_565 ?
Zn4B O21B 1.899(9) 1_664 ?
Zn5B O5B 1.957(6) . ?
Zn5B O16B 1.878(8) . ?
Zn5B O25B 1.921(10) . ?
Zn6B O10B 1.823(6) 1_556 ?
Zn6B O13B 2.010(8) 1_655 ?
Zn6B O15B 1.965(5) . ?
Zn7B O6B 1.919(5) . ?
Zn7B O14B 2.038(6) 1_655 ?
Zn7B O19B 1.920(11) 1_655 ?
Zn8B O9B 1.949(9) 1_556 ?
Zn8B O20B 1.967(7) 1_655 ?
Zn8B O26B 1.698(15) . ?
C121 H121 0.9300 . ?
C121 C115 1.3900 . ?
C121 C122 1.3900 . ?
C115 C120 1.3900 . ?
C120 H120 0.9300 . ?
C120 C119 1.3900 . ?
C119 H119 0.9300 . ?
C119 C112 1.3900 . ?
C112 C122 1.3900 . ?
C122 H122 0.9300 . ?

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
Zn6A O1 Zn5A 102.6(2) . . ?
Zn6A O1 Zn7A 109.9(2) . . ?
Zn7A O1 Zn5A 101.1(2) . . ?
Zn8A O1 Zn5A 109.1(2) . . ?
Zn8A O1 Zn6A 119.7(3) . . ?
Zn8A O1 Zn7A 112.3(2) . . ?
Zn5B O1 Zn8B 101.6(2) . . ?
Zn6B O1 Zn5B 111.9(2) . . ?
Zn6B O1 Zn8B 103.7(2) . . ?
Zn7B O1 Zn5B 112.9(3) . . ?
Zn7B O1 Zn6B 119.0(3) . . ?
Zn7B O1 Zn8B 105.3(2) . . ?
Zn1A O2 Zn2A 105.1(2) . . ?
Zn1A O2 Zn4A 109.5(2) . . ?
Zn3A O2 Zn1A 113.3(2) . . ?
Zn3A O2 Zn2A 110.9(2) . . ?
Zn3A O2 Zn4A 112.8(2) . . ?
Zn4A O2 Zn2A 104.71(19) . . ?
Zn1B O2 Zn3B 110.6(3) . . ?
Zn1B O2 Zn4B 102.6(3) . . ?
Zn2B O2 Zn1B 120.9(3) . . ?
Zn2B O2 Zn3B 114.0(3) . . ?
Zn2B O2 Zn4B 107.2(3) . . ?
Zn3B O2 Zn4B 98.2(3) . . ?
C14 N1 C29 111.7(7) . . ?
C15 N1 C14 114.0(8) . . ?
C15 N1 C29 114.5(7) . . ?
C35 N2 C32 113.0(6) . . ?
C35 N2 C49 111.7(6) . . ?
C49 N2 C32 114.0(6) . . ?
C80 N3 C81 112.3(7) . . ?
C80 N3 C99 113.4(6) . . ?
C81 N3 C99 111.5(7) . . ?
C105 N4 C102 112.8(7) . . ?
C123 N4 C102 114.6(7) . . ?
C123 N4 C105 113.2(8) . . ?
C158 N5 C173 114.1(6) . . ?
C159 N5 C158 105.4(8) . . ?
C159 N5 C173 111.2(7) . . ?
C176 N6 C179 113.2(6) . . ?
C176 N6 C193 111.8(7) . . ?
C179 N6 C193 110.9(7) . . ?
O3A C1 C2 116.8(6) . . ?
O4A C1 C2 116.0(5) . . ?
O4A C1 O3A 127.0(4) . . ?
O3B C1 C2 124.6(7) . . ?
O3B C1 O4B 122.9(5) . . ?
O4B C1 C2 112.5(5) . . ?
C3 C2 C1 119.3(12) . . ?
C7 C2 C1 122.5(10) . . ?
C7 C2 C3 118.1(13) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(15) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 118.5 . . ?
C5 C4 C3 123.0(16) . . ?
C5 C4 H4 118.5 . . ?
C4 C5 C6 112.3(14) . . ?
C4 C5 C8 121.6(12) . . ?
C6 C5 C8 126.0(13) . . ?
C5 C6 H6 114.9 . . ?
C5 C6 C7 130.1(15) . . ?
C7 C6 H6 114.9 . . ?
C2 C7 C6 116.1(13) . . ?
C2 C7 H7 122.0 . . ?
C6 C7 H7 122.0 . . ?
C9 C8 C5 119.9(12) . . ?
C13 C8 C5 123.0(11) . . ?
C13 C8 C9 117.0(11) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(12) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.8(12) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 C14 121.0(10) . . ?
C12 C11 C10 119.7(11) . . ?
C12 C11 C14 119.3(12) . . ?
C11 C12 H12 119.0 . . ?
C11 C12 C13 121.9(12) . . ?
C13 C12 H12 119.0 . . ?
C8 C13 C12 119.3(11) . . ?
C8 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
N1 C14 C11 110.7(8) . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
N1 C15 H15A 109.6 . . ?
N1 C15 H15B 109.6 . . ?
N1 C15 C16 110.2(7) . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
C17 C16 C15 123.9(10) . . ?
C21 C16 C15 117.8(9) . . ?
C21 C16 C17 118.1(10) . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.1(10) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 119.0 . . ?
C19 C18 C17 122.0(9) . . ?
C19 C18 H18 119.0 . . ?
C18 C19 C20 117.9(9) . . ?
C18 C19 C22 122.5(8) . . ?
C20 C19 C22 119.6(9) . . ?
C19 C20 H20 121.5 . . ?
C19 C20 C21 116.9(10) . . ?
C21 C20 H20 121.5 . . ?
C16 C21 C20 123.6(10) . . ?
C16 C21 H21 118.2 . . ?
C20 C21 H21 118.2 . . ?
C23 C22 C19 121.7(9) . . ?
C23 C22 C28 114.2(8) . . ?
C28 C22 C19 123.3(7) . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.7(9) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 117.2 . . ?
C25 C24 C23 125.5(9) . . ?
C25 C24 H24 117.2 . . ?
C24 C25 C26 120.2(7) . . ?
C27 C25 C24 112.3(8) . . ?
C27 C25 C26 126.5(8) . . ?
O5A C26 C25 113.5(5) . . ?
O5A C26 O6A 128.5(5) . . ?
O6A C26 C25 117.8(5) . . ?
O5B C26 C25 118.1(5) . . ?
O6B C26 C25 122.6(4) . . ?
O6B C26 O5B 118.1(4) . . ?
C25 C27 H27 117.2 . . ?
C25 C27 C28 125.6(9) . . ?
C28 C27 H27 117.2 . . ?
C22 C28 H28 119.7 . . ?
C27 C28 C22 120.6(8) . . ?
C27 C28 H28 119.7 . . ?
N1 C29 H29 106.4 . . ?
N1 C29 C30 109.2(7) . . ?
N1 C29 C34 116.2(7) . . ?
C30 C29 H29 106.4 . . ?
C30 C29 C34 111.6(7) . . ?
C34 C29 H29 106.4 . . ?
C29 C30 H30A 109.1 . . ?
C29 C30 H30B 109.1 . . ?
C29 C30 C31 112.5(7) . . ?
H30A C30 H30B 107.8 . . ?
C31 C30 H30A 109.1 . . ?
C31 C30 H30B 109.1 . . ?
C30 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C32 C31 C30 111.0(7) . . ?
C32 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
N2 C32 H32 105.7 . . ?
N2 C32 C33 109.8(6) . . ?
C31 C32 N2 115.6(7) . . ?
C31 C32 H32 105.8 . . ?
C31 C32 C33 113.3(7) . . ?
C33 C32 H32 105.8 . . ?
C32 C33 H33A 109.2 . . ?
C32 C33 H33B 109.2 . . ?
C32 C33 C34 111.8(6) . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
C29 C34 C33 109.2(7) . . ?
C29 C34 H34A 109.8 . . ?
C29 C34 H34B 109.8 . . ?
C33 C34 H34A 109.8 . . ?
C33 C34 H34B 109.8 . . ?
H34A C34 H34B 108.3 . . ?
N2 C35 H35A 109.1 . . ?
N2 C35 H35B 109.1 . . ?
N2 C35 C36 112.7(7) . . ?
H35A C35 H35B 107.8 . . ?
C36 C35 H35A 109.1 . . ?
C36 C35 H35B 109.1 . . ?
C37 C36 C35 123.8(8) . . ?
C41 C36 C35 118.9(9) . . ?
C41 C36 C37 117.1(9) . . ?
C36 C37 H37 119.2 . . ?
C36 C37 C38 121.6(9) . . ?
C38 C37 H37 119.2 . . ?
C37 C38 H38 118.1 . . ?
C37 C38 C39 123.7(10) . . ?
C39 C38 H38 118.1 . . ?
C38 C39 C42 122.8(9) . . ?
C40 C39 C38 114.8(9) . . ?
C40 C39 C42 122.4(8) . . ?
C39 C40 H40 118.5 . . ?
C39 C40 C41 123.0(10) . . ?
C41 C40 H40 118.5 . . ?
C36 C41 C40 118.5(10) . . ?
C36 C41 H41 120.8 . . ?
C40 C41 H41 120.8 . . ?
C43 C42 C39 123.9(8) . . ?
C48 C42 C39 122.8(9) . . ?
C48 C42 C43 113.4(9) . . ?
C42 C43 H43 117.6 . . ?
C42 C43 C44 124.8(10) . . ?
C44 C43 H43 117.6 . . ?
C43 C44 H44 118.5 . . ?
C43 C44 C45 123.0(10) . . ?
C45 C44 H44 118.5 . . ?
C44 C45 C46 125.4(8) . . ?
C47 C45 C44 111.8(9) . . ?
C47 C45 C46 122.6(8) . . ?
O7A C46 C45 118.4(4) . . ?
O8A C46 C45 116.5(5) . . ?
O8A C46 O7A 125.0(4) . . ?
O7B C46 C45 128.9(6) . . ?
O7B C46 O8B 121.5(5) . . ?
O8B C46 C45 109.3(5) . . ?
C45 C47 H47 117.7 . . ?
C45 C47 C48 124.6(11) . . ?
C48 C47 H47 117.7 . . ?
C42 C48 C47 122.0(11) . . ?
C42 C48 H48 119.0 . . ?
C47 C48 H48 119.0 . . ?
N2 C49 H49A 109.6 . . ?
N2 C49 H49B 109.6 . . ?
N2 C49 C50 110.4(6) . . ?
H49A C49 H49B 108.1 . . ?
C50 C49 H49A 109.6 . . ?
C50 C49 H49B 109.6 . . ?
C51 C50 C49 120.7(9) . . ?
C55 C50 C49 121.2(7) . . ?
C55 C50 C51 118.1(7) . . ?
C50 C51 H51 120.7 . . ?
C50 C51 C52 118.7(8) . . ?
C52 C51 H51 120.7 . . ?
C51 C52 H52 118.4 . . ?
C53 C52 C51 123.2(8) . . ?
C53 C52 H52 118.4 . . ?
C52 C53 C54 117.9(8) . . ?
C52 C53 C56 121.3(7) . . ?
C54 C53 C56 120.7(8) . . ?
C53 C54 H54 119.4 . . ?
C55 C54 C53 121.1(8) . . ?
C55 C54 H54 119.4 . . ?
C50 C55 H55 119.5 . . ?
C54 C55 C50 121.0(7) . . ?
C54 C55 H55 119.5 . . ?
C64 C59 C65 120.0 . . ?
C64 C59 C60 119.7(6) . . ?
C65 C59 C60 120.2(6) . . ?
C58 C59 C60 122.2(8) . . ?
C58 C59 C61 123.4(8) . . ?
C61 C59 C60 114.2(7) . . ?
C59 C64 H64 120.0 . . ?
C59 C64 C63 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C63 H63 120.0 . . ?
C56 C63 C64 120.0 . . ?
C56 C63 H63 120.0 . . ?
C63 C56 C53 117.6(6) . . ?
C63 C56 C66 120.0 . . ?
C66 C56 C53 122.4(6) . . ?
C57 C56 C53 125.3(9) . . ?
C57 C56 C62 113.4(8) . . ?
C62 C56 C53 121.2(7) . . ?
C56 C66 H66 120.0 . . ?
C65 C66 C56 120.0 . . ?
C65 C66 H66 120.0 . . ?
C59 C65 H65 120.0 . . ?
C66 C65 C59 120.0 . . ?
C66 C65 H65 120.0 . . ?
O9A C60 C59 119.8(5) . . ?
O9A C60 O10A 125.7(4) . . ?
O10A C60 C59 114.1(4) . . ?
O9B C60 C59 107.7(6) . . ?
O10B C60 C59 122.8(5) . . ?
O10B C60 O9B 124.5(7) . . ?
O11A C67 C68 116.7(5) . . ?
O11A C67 O12A 127.1(5) . . ?
O12A C67 C68 116.2(5) . . ?
O11B C67 C68 119.1(12) . . ?
O11B C67 O12B 117.1(13) . . ?
O12B C67 C68 123.7(6) . . ?
C69 C68 C67 122.2(8) . . ?
C69 C68 C73 115.2(8) . . ?
C73 C68 C67 121.2(8) . . ?
C68 C69 H69 118.6 . . ?
C68 C69 C70 122.8(9) . . ?
C70 C69 H69 118.6 . . ?
C69 C70 H70 119.9 . . ?
C71 C70 C69 120.2(9) . . ?
C71 C70 H70 119.9 . . ?
C70 C71 C74 122.6(8) . . ?
C72 C71 C70 115.5(9) . . ?
C72 C71 C74 121.6(8) . . ?
C71 C72 H72 117.9 . . ?
C71 C72 C73 124.2(10) . . ?
C73 C72 H72 117.9 . . ?
C68 C73 C72 119.8(10) . . ?
C68 C73 H73 120.1 . . ?
C72 C73 H73 120.1 . . ?
C75 C74 C71 120.3(8) . . ?
C79 C74 C71 122.2(9) . . ?
C79 C74 C75 117.5(8) . . ?
C74 C75 H75 119.3 . . ?
C76 C75 C74 121.4(8) . . ?
C76 C75 H75 119.3 . . ?
C75 C76 H76 119.7 . . ?
C77 C76 C75 120.5(9) . . ?
C77 C76 H76 119.7 . . ?
C76 C77 C80 122.4(9) . . ?
C78 C77 C76 117.5(8) . . ?
C78 C77 C80 120.1(8) . . ?
C77 C78 H78 119.1 . . ?
C77 C78 C79 121.9(9) . . ?
C79 C78 H78 119.1 . . ?
C74 C79 C78 120.8(9) . . ?
C74 C79 H79 119.6 . . ?
C78 C79 H79 119.6 . . ?
N3 C80 C77 109.9(6) . . ?
N3 C80 H80A 109.7 . . ?
N3 C80 H80B 109.7 . . ?
C77 C80 H80A 109.7 . . ?
C77 C80 H80B 109.7 . . ?
H80A C80 H80B 108.2 . . ?
N3 C81 H81A 109.1 . . ?
N3 C81 H81B 109.1 . . ?
N3 C81 C82 112.5(8) . . ?
H81A C81 H81B 107.8 . . ?
C82 C81 H81A 109.1 . . ?
C82 C81 H81B 109.1 . . ?
C83 C82 C81 122.2(11) . . ?
C83 C82 C87 117.8(10) . . ?
C87 C82 C81 119.8(10) . . ?
C82 C83 H83 120.5 . . ?
C82 C83 C84 118.9(11) . . ?
C84 C83 H83 120.5 . . ?
C83 C84 H84 118.1 . . ?
C85 C84 C83 123.9(11) . . ?
C85 C84 H84 118.1 . . ?
C84 C85 C86 117.2(10) . . ?
C84 C85 C88 121.6(10) . . ?
C86 C85 C88 121.1(11) . . ?
C85 C86 H86 119.8 . . ?
C85 C86 C87 120.5(11) . . ?
C87 C86 H86 119.8 . . ?
C82 C87 C86 121.2(11) . . ?
C82 C87 H87 119.4 . . ?
C86 C87 H87 119.4 . . ?
C95 C88 C85 119.6(9) . . ?
C95 C88 C98 120.0 . . ?
C98 C88 C85 120.4(9) . . ?
C89 C88 C85 118.3(10) . . ?
C89 C88 C94 123.6(14) . . ?
C94 C88 C85 117.9(13) . . ?
C88 C95 H95 120.0 . . ?
C88 C95 C96 120.0 . . ?
C96 C95 H95 120.0 . . ?
C95 C96 H96 120.0 . . ?
C91 C96 C95 120.0 . . ?
C91 C96 H96 120.0 . . ?
C96 C91 C97 120.0 . . ?
C96 C91 C92 118.4(8) . . ?
C97 C91 C92 121.6(8) . . ?
C90 C91 C92 125.8(9) . . ?
C93 C91 C92 123.0(11) . . ?
C93 C91 C90 111.3(11) . . ?
C91 C97 H97 120.0 . . ?
C98 C97 C91 120.0 . . ?
C98 C97 H97 120.0 . . ?
C88 C98 H98 120.0 . . ?
C97 C98 C88 120.0 . . ?
C97 C98 H98 120.0 . . ?
O13A C92 C91 114.7(5) . . ?
O14A C92 C91 113.0(5) . . ?
O14A C92 O13A 122.3(5) . . ?
O13B C92 C91 125.9(8) . . ?
O14B C92 C91 121.9(6) . . ?
O14B C92 O13B 112.2(7) . . ?
N3 C99 H99 105.7 . . ?
N3 C99 C100 110.0(7) . . ?
N3 C99 C104 115.6(7) . . ?
C100 C99 H99 105.7 . . ?
C104 C99 H99 105.7 . . ?
C104 C99 C100 113.2(7) . . ?
C99 C100 H10A 109.7 . . ?
C99 C100 H10B 109.7 . . ?
C99 C100 C101 110.0(7) . . ?
H10A C100 H10B 108.2 . . ?
C101 C100 H10A 109.7 . . ?
C101 C100 H10B 109.7 . . ?
C100 C101 H10C 109.1 . . ?
C100 C101 H10D 109.1 . . ?
H10C C101 H10D 107.9 . . ?
C102 C101 C100 112.4(8) . . ?
C102 C101 H10C 109.1 . . ?
C102 C101 H10D 109.1 . . ?
N4 C102 H102 105.3 . . ?
N4 C102 C103 114.0(7) . . ?
C101 C102 N4 112.8(8) . . ?
C101 C102 H102 105.3 . . ?
C101 C102 C103 113.0(7) . . ?
C103 C102 H102 105.3 . . ?
C102 C103 H10E 109.5 . . ?
C102 C103 H10F 109.5 . . ?
C102 C103 C104 110.6(7) . . ?
H10E C103 H10F 108.1 . . ?
C104 C103 H10E 109.5 . . ?
C104 C103 H10F 109.5 . . ?
C99 C104 C103 110.8(7) . . ?
C99 C104 H10G 109.5 . . ?
C99 C104 H10H 109.5 . . ?
C103 C104 H10G 109.5 . . ?
C103 C104 H10H 109.5 . . ?
H10G C104 H10H 108.1 . . ?
N4 C105 H10I 109.6 . . ?
N4 C105 H10J 109.6 . . ?
N4 C105 C106 110.2(7) . . ?
H10I C105 H10J 108.1 . . ?
C106 C105 H10I 109.6 . . ?
C106 C105 H10J 109.6 . . ?
C107 C106 C105 123.1(12) . . ?
C107 C106 C111 119.0(10) . . ?
C111 C106 C105 117.9(11) . . ?
C106 C107 H107 119.1 . . ?
C106 C107 C108 121.7(11) . . ?
C108 C107 H107 119.1 . . ?
C107 C108 H108 118.8 . . ?
C109 C108 C107 122.4(11) . . ?
C109 C108 H108 118.8 . . ?
C108 C109 C110 120.3(10) . . ?
C108 C109 C112 126.2(11) . . ?
C112 C109 C110 113.6(11) . . ?
C109 C110 H110 123.8 . . ?
C111 C110 C109 112.4(12) . . ?
C111 C110 H110 123.8 . . ?
C106 C111 C110 123.9(12) . . ?
C106 C111 H111 118.1 . . ?
C110 C111 H111 118.1 . . ?
O15A C116 C115 114.9(6) . . ?
O16A C116 O15A 135.2(6) . . ?
O16A C116 C115 109.0(6) . . ?
O15B C116 O16B 119.0(6) . . ?
O15B C116 C115 119.6(5) . . ?
O16B C116 C115 121.4(7) . . ?
N4 C123 H12A 108.8 . . ?
N4 C123 H12B 108.8 . . ?
N4 C123 C124 113.9(9) . . ?
H12A C123 H12B 107.7 . . ?
C124 C123 H12A 108.8 . . ?
C124 C123 H12B 108.8 . . ?
C125 C124 C123 116.3(11) . . ?
C129 C124 C123 123.0(11) . . ?
C129 C124 C125 120.6(11) . . ?
C124 C125 H125 120.0 . . ?
C124 C125 C126 120.0(11) . . ?
C126 C125 H125 120.0 . . ?
C125 C126 H126 120.9 . . ?
C127 C126 C125 118.1(11) . . ?
C127 C126 H126 120.9 . . ?
C126 C127 C128 117.9(10) . . ?
C126 C127 C130 120.1(11) . . ?
C128 C127 C130 122.0(10) . . ?
C127 C128 H128 119.3 . . ?
C129 C128 C127 121.3(11) . . ?
C129 C128 H128 119.3 . . ?
C124 C129 C128 122.0(12) . . ?
C124 C129 H129 119.0 . . ?
C128 C129 H129 119.0 . . ?
C138 C133 C139 120.0 . . ?
C138 C133 C134 116.9(5) . . ?
C139 C133 C134 123.1(5) . . ?
C132 C133 C134 121.5(9) . . ?
C135 C133 C134 121.2(10) . . ?
C135 C133 C132 112.7(10) . . ?
C133 C138 H138 120.0 . . ?
C137 C138 C133 120.0 . . ?
C137 C138 H138 120.0 . . ?
C138 C137 H137 120.0 . . ?
C130 C137 C138 120.0 . . ?
C130 C137 H137 120.0 . . ?
C137 C130 C127 118.2(8) . . ?
C137 C130 C140 120.0 . . ?
C140 C130 C127 121.8(8) . . ?
C131 C130 C127 119.2(10) . . ?
C136 C130 C127 120.0(11) . . ?
C136 C130 C131 118.7(11) . . ?
C130 C140 H140 120.0 . . ?
C139 C140 C130 120.0 . . ?
C139 C140 H140 120.0 . . ?
C133 C139 H139 120.0 . . ?
C140 C139 C133 120.0 . . ?
C140 C139 H139 120.0 . . ?
O17A C134 C133 119.1(5) . . ?
O18A C134 C133 109.8(5) . . ?
O18A C134 O17A 131.1(5) . . ?
O17B C134 C133 112.8(5) . . ?
O18B C134 C133 122.2(5) . . ?
O18B C134 O17B 104.5(7) . . ?
O19A C141 C142 119.0(6) . . ?
O19A C141 O20A 121.7(5) . . ?
O20A C141 C142 119.0(5) . . ?
O19B C141 C142 114.0(7) . . ?
O19B C141 O20B 131.2(7) . . ?
O20B C141 C142 111.8(6) . . ?
C150 C145 C149 120.0 . . ?
C150 C145 C152 118.7(7) . . ?
C149 C145 C152 121.3(7) . . ?
C144 C145 C152 127.7(10) . . ?
C146 C145 C152 116.9(11) . . ?
C146 C145 C144 115.0(11) . . ?
C145 C150 H150 120.0 . . ?
C145 C150 C151 120.0 . . ?
C151 C150 H150 120.0 . . ?
C150 C151 H151 120.0 . . ?
C142 C151 C150 120.0 . . ?
C142 C151 H151 120.0 . . ?
C151 C142 C141 123.1(6) . . ?
C148 C142 C141 116.7(6) . . ?
C148 C142 C151 120.0 . . ?
C143 C142 C141 124.4(10) . . ?
C143 C142 C147 121.9(12) . . ?
C147 C142 C141 113.6(11) . . ?
C142 C148 H148 120.0 . . ?
C149 C148 C142 120.0 . . ?
C149 C148 H148 120.0 . . ?
C145 C149 H149 120.0 . . ?
C148 C149 C145 120.0 . . ?
C148 C149 H149 120.0 . . ?
C153 C152 C145 123.7(7) . . ?
C153 C152 C157 115.9(7) . . ?
C157 C152 C145 120.4(7) . . ?
C152 C153 H153 118.2 . . ?
C152 C153 C154 123.7(12) . . ?
C154 C153 H153 118.2 . . ?
C153 C154 H154 119.7 . . ?
C155 C154 C153 120.6(12) . . ?
C155 C154 H154 119.7 . . ?
C154 C155 C158 121.9(11) . . ?
C156 C155 C154 115.4(12) . . ?
C156 C155 C158 122.5(13) . . ?
C155 C156 H156 118.2 . . ?
C155 C156 C157 123.6(12) . . ?
C157 C156 H156 118.2 . . ?
C152 C157 C156 119.9(8) . . ?
C152 C157 H157 120.1 . . ?
C156 C157 H157 120.1 . . ?
N5 C158 C155 109.9(7) . . ?
N5 C158 H15C 109.7 . . ?
N5 C158 H15D 109.7 . . ?
C155 C158 H15C 109.7 . . ?
C155 C158 H15D 109.7 . . ?
H15C C158 H15D 108.2 . . ?
N5 C159 H15E 109.2 . . ?
N5 C159 H15F 109.2 . . ?
N5 C159 C160 112.0(8) . . ?
H15E C159 H15F 107.9 . . ?
C160 C159 H15E 109.2 . . ?
C160 C159 H15F 109.2 . . ?
C161 C160 C159 118.8(10) . . ?
C165 C160 C159 120.8(10) . . ?
C165 C160 C161 120.4(9) . . ?
C160 C161 H161 119.7 . . ?
C160 C161 C162 120.6(10) . . ?
C162 C161 H161 119.7 . . ?
C161 C162 H162 119.4 . . ?
C163 C162 C161 121.2(10) . . ?
C163 C162 H162 119.4 . . ?
C162 C163 C166 121.1(9) . . ?
C164 C163 C162 118.4(9) . . ?
C164 C163 C166 120.5(9) . . ?
C163 C164 H164 120.0 . . ?
C163 C164 C165 119.9(10) . . ?
C165 C164 H164 120.0 . . ?
C160 C165 C164 119.5(10) . . ?
C160 C165 H165 120.3 . . ?
C164 C165 H165 120.3 . . ?
C167 C166 C163 121.7(8) . . ?
C167 C166 C172 115.6(9) . . ?
C172 C166 C163 122.7(9) . . ?
C166 C167 H167 118.0 . . ?
C166 C167 C168 124.0(9) . . ?
C168 C167 H167 118.0 . . ?
C167 C168 H168 119.5 . . ?
C169 C168 C167 120.9(10) . . ?
C169 C168 H168 119.5 . . ?
C168 C169 C170 123.6(8) . . ?
C168 C169 C171 115.1(9) . . ?
C170 C169 C171 121.2(8) . . ?
O21A C170 C169 121.1(5) . . ?
O21A C170 O22A 122.2(4) . . ?
O22A C170 C169 116.6(5) . . ?
O21B C170 C169 106.3(6) . . ?
O22B C170 C169 112.2(5) . . ?
O22B C170 O21B 126.9(7) . . ?
C169 C171 H171 119.2 . . ?
C172 C171 C169 121.5(10) . . ?
C172 C171 H171 119.2 . . ?
C166 C172 C171 122.7(10) . . ?
C166 C172 H172 118.7 . . ?
C171 C172 H172 118.7 . . ?
N5 C173 H173 106.8 . . ?
N5 C173 C174 117.6(7) . . ?
N5 C173 C178 108.7(8) . . ?
C174 C173 H173 106.8 . . ?
C174 C173 C178 109.5(7) . . ?
C178 C173 H173 106.8 . . ?
C173 C174 H17A 109.3 . . ?
C173 C174 H17B 109.3 . . ?
H17A C174 H17B 108.0 . . ?
C175 C174 C173 111.7(7) . . ?
C175 C174 H17A 109.3 . . ?
C175 C174 H17B 109.3 . . ?
C174 C175 H17C 109.5 . . ?
C174 C175 H17D 109.5 . . ?
C174 C175 C176 110.5(7) . . ?
H17C C175 H17D 108.1 . . ?
C176 C175 H17C 109.5 . . ?
C176 C175 H17D 109.5 . . ?
N6 C176 C175 116.1(7) . . ?
N6 C176 H176 106.2 . . ?
N6 C176 C177 112.2(7) . . ?
C175 C176 H176 106.2 . . ?
C177 C176 C175 109.5(6) . . ?
C177 C176 H176 106.2 . . ?
C176 C177 H17E 109.3 . . ?
C176 C177 H17F 109.3 . . ?
C176 C177 C178 111.7(7) . . ?
H17E C177 H17F 107.9 . . ?
C178 C177 H17E 109.3 . . ?
C178 C177 H17F 109.3 . . ?
C173 C178 C177 110.1(7) . . ?
C173 C178 H17G 109.6 . . ?
C173 C178 H17H 109.6 . . ?
C177 C178 H17G 109.6 . . ?
C177 C178 H17H 109.6 . . ?
H17G C178 H17H 108.2 . . ?
N6 C179 H17I 109.6 . . ?
N6 C179 H17J 109.6 . . ?
N6 C179 C180 110.4(6) . . ?
H17I C179 H17J 108.1 . . ?
C180 C179 H17I 109.6 . . ?
C180 C179 H17J 109.6 . . ?
C181 C180 C179 120.8(10) . . ?
C181 C180 C185 117.0(10) . . ?
C185 C180 C179 122.1(10) . . ?
C180 C181 H181 117.8 . . ?
C180 C181 C182 124.5(11) . . ?
C182 C181 H181 117.8 . . ?
C181 C182 H182 120.3 . . ?
C183 C182 C181 119.3(11) . . ?
C183 C182 H182 120.3 . . ?
C182 C183 C186 120.7(12) . . ?
C184 C183 C182 115.8(10) . . ?
C184 C183 C186 123.5(11) . . ?
C183 C184 H184 118.2 . . ?
C183 C184 C185 123.6(11) . . ?
C185 C184 H184 118.2 . . ?
C180 C185 C184 119.6(11) . . ?
C180 C185 H185 120.2 . . ?
C184 C185 H185 120.2 . . ?
C187 C186 C183 124.5(13) . . ?
C187 C186 C192 114.5(12) . . ?
C192 C186 C183 120.7(12) . . ?
C186 C187 H187 117.6 . . ?
C186 C187 C188 124.7(13) . . ?
C188 C187 H187 117.6 . . ?
C187 C188 H188 118.9 . . ?
C189 C188 C187 122.2(13) . . ?
C189 C188 H188 118.9 . . ?
C188 C189 C190 122.9(10) . . ?
C188 C189 C191 118.2(10) . . ?
C191 C189 C190 118.2(10) . . ?
O23A C190 C189 114.7(6) . . ?
O23A C190 O24A 127.0(6) . . ?
O24A C190 C189 118.2(6) . . ?
O3 C190 C189 110.2(18) . . ?
O3 C190 O24B 130(2) . . ?
O24B C190 C189 119.1(12) . . ?
C189 C191 H191 121.6 . . ?
C189 C191 C192 116.8(13) . . ?
C192 C191 H191 121.6 . . ?
C186 C192 C191 122.9(14) . . ?
C186 C192 H192 118.6 . . ?
C191 C192 H192 118.6 . . ?
N6 C193 H19A 109.1 . . ?
N6 C193 H19B 109.1 . . ?
N6 C193 C194 112.6(8) . . ?
H19A C193 H19B 107.8 . . ?
C194 C193 H19A 109.1 . . ?
C194 C193 H19B 109.1 . . ?
C195 C194 C193 121.7(11) . . ?
C195 C194 C199 118.8(10) . . ?
C199 C194 C193 119.4(10) . . ?
C194 C195 H195 121.0 . . ?
C194 C195 C196 118.1(12) . . ?
C196 C195 H195 121.0 . . ?
C195 C196 H196 117.5 . . ?
C197 C196 C195 125.1(12) . . ?
C197 C196 H196 117.5 . . ?
C196 C197 C198 116.8(11) . . ?
C196 C197 C200 125.3(11) . . ?
C198 C197 C200 118.0(11) . . ?
C197 C198 H198 119.5 . . ?
C197 C198 C199 121.0(12) . . ?
C199 C198 H198 119.5 . . ?
C194 C199 C198 119.6(12) . . ?
C194 C199 H199 120.2 . . ?
C198 C199 H199 120.2 . . ?
C210 C200 C197 119.2(7) . . ?
C210 C200 C207 120.0 . . ?
C207 C200 C197 120.7(7) . . ?
C201 C200 C197 123.4(13) . . ?
C201 C200 C206 110.4(13) . . ?
C206 C200 C197 123.1(13) . . ?
C200 C210 H210 120.0 . . ?
C200 C210 C209 120.0 . . ?
C209 C210 H210 120.0 . . ?
C210 C209 H209 120.0 . . ?
C203 C209 C210 120.0 . . ?
C203 C209 H209 120.0 . . ?
C209 C203 C204 116.2(6) . . ?
C208 C203 C209 120.0 . . ?
C208 C203 C204 123.7(6) . . ?
C202 C203 C204 124.8(12) . . ?
C202 C203 C205 123.8(15) . . ?
C205 C203 C204 109.2(12) . . ?
C203 C208 H208 120.0 . . ?
C203 C208 C207 120.0 . . ?
C207 C208 H208 120.0 . . ?
C200 C207 H207 120.0 . . ?
C208 C207 C200 120.0 . . ?
C208 C207 H207 120.0 . . ?
O25A C204 C203 122.6(5) . . ?
O26A C204 C203 115.2(6) . . ?
O26A C204 O25A 119.1(6) . . ?
O25B C204 C203 110.3(6) . . ?
O26B C204 C203 107.0(9) . . ?
O26B C204 O25B 134.6(6) . . ?
O2 Zn1A O7A 110.36(17) . 1_565 ?
O2 Zn1A O23A 107.4(2) . 1_564 ?
O7A Zn1A O23A 102.7(2) 1_565 1_564 ?
O17A Zn1A O2 124.42(18) . . ?
O17A Zn1A O7A 103.3(2) . 1_565 ?
O17A Zn1A O23A 106.6(2) . 1_564 ?
O4A Zn2A O2 100.70(18) . . ?
O4A Zn2A O12A 100.7(3) . 1_655 ?
O12A Zn2A O2 101.1(2) 1_655 . ?
O18A Zn2A O2 97.5(3) . . ?
O18A Zn2A O4A 96.7(3) . . ?
O18A Zn2A O12A 151.5(4) . 1_655 ?
O2 Zn3A O3A 118.79(17) . . ?
O2 Zn3A O21A 110.21(19) . 1_664 ?
O2 Zn3A O24A 111.7(2) . 1_564 ?
O3A Zn3A O21A 104.5(2) . 1_664 ?
O24A Zn3A O3A 107.1(2) 1_564 . ?
O24A Zn3A O21A 103.2(2) 1_564 1_664 ?
O2 Zn4A O8A 112.39(18) . 1_565 ?
O2 Zn4A O11A 123.24(17) . 1_655 ?
O2 Zn4A O22A 108.14(19) . 1_664 ?
O8A Zn4A O22A 104.0(2) 1_565 1_664 ?
O11A Zn4A O8A 105.3(2) 1_655 1_565 ?
O11A Zn4A O22A 101.7(2) 1_655 1_664 ?
O5A Zn5A O1 97.5(2) . . ?
O13A Zn5A O1 96.39(19) 1_655 . ?
O13A Zn5A O5A 106.9(2) 1_655 . ?
O15A Zn5A O1 102.4(3) . . ?
O15A Zn5A O5A 96.0(4) . . ?
O15A Zn5A O13A 148.2(5) . 1_655 ?
O1 Zn6A O10A 112.91(17) . 1_556 ?
O1 Zn6A O16A 125.66(19) . . ?
O1 Zn6A O25A 103.3(3) . . ?
O10A Zn6A O25A 103.1(3) 1_556 . ?
O16A Zn6A O10A 105.2(3) . 1_556 ?
O16A Zn6A O25A 104.1(4) . . ?
O1 Zn7A O9A 107.3(2) . 1_556 ?
O1 Zn7A O19A 106.2(2) . 1_655 ?
O9A Zn7A O19A 101.2(3) 1_556 1_655 ?
O14A Zn7A O1 125.15(18) 1_655 . ?
O14A Zn7A O9A 107.4(3) 1_655 1_556 ?
O14A Zn7A O19A 107.1(3) 1_655 1_655 ?
O1 Zn8A O6A 122.0(2) . . ?
O1 Zn8A O20A 113.2(2) . 1_655 ?
O1 Zn8A O26A 108.3(2) . . ?
O6A Zn8A O20A 101.1(2) . 1_655 ?
O6A Zn8A O26A 110.0(3) . . ?
O26A Zn8A O20A 100.1(2) . 1_655 ?
C1 O3A Zn3A 121.4(4) . . ?
C1 O4A Zn2A 138.9(3) . . ?
C26 O5A Zn5A 134.5(5) . . ?
C26 O6A Zn8A 118.4(4) . . ?
C46 O7A Zn1A 132.2(3) . 1_545 ?
C46 O8A Zn4A 129.7(3) . 1_545 ?
C60 O9A Zn7A 131.4(4) . 1_554 ?
C60 O10A Zn6A 128.5(3) . 1_554 ?
C67 O11A Zn4A 117.7(4) . 1_455 ?
C67 O12A Zn2A 135.9(3) . 1_455 ?
C92 O13A Zn5A 122.2(4) . 1_455 ?
C92 O14A Zn7A 112.6(4) . 1_455 ?
C116 O15A Zn5A 136.4(5) . . ?
C116 O16A Zn6A 112.3(5) . . ?
C134 O17A Zn1A 111.9(4) . . ?
C134 O18A Zn2A 131.8(4) . . ?
C141 O19A Zn7A 131.4(6) . 1_455 ?
C141 O20A Zn8A 131.0(4) . 1_455 ?
C170 O21A Zn3A 131.2(4) . 1_446 ?
C170 O22A Zn4A 133.6(3) . 1_446 ?
C190 O23A Zn1A 131.2(4) . 1_546 ?
C190 O24A Zn3A 128.1(5) . 1_546 ?
C204 O25A Zn6A 133.8(4) . . ?
C204 O26A Zn8A 133.3(5) . . ?
C56 C57 H57 116.4 . . ?
C56 C57 C58 127.2(11) . . ?
C58 C57 H57 116.4 . . ?
C59 C58 C57 117.6(10) . . ?
C59 C58 H58 121.2 . . ?
C57 C58 H58 121.2 . . ?
C59 C61 H61 123.3 . . ?
C62 C61 C59 113.4(10) . . ?
C62 C61 H61 123.3 . . ?
C56 C62 C61 124.9(9) . . ?
C56 C62 H62 117.6 . . ?
C61 C62 H62 117.6 . . ?
C88 C89 H89 121.7 . . ?
C88 C89 C90 116.6(14) . . ?
C90 C89 H89 121.7 . . ?
C91 C90 H90 116.7 . . ?
C89 C90 C91 126.6(13) . . ?
C89 C90 H90 116.7 . . ?
C91 C93 H93 118.5 . . ?
C91 C93 C94 122.9(18) . . ?
C94 C93 H93 118.5 . . ?
C88 C94 C93 118(2) . . ?
C88 C94 H94 120.8 . . ?
C93 C94 H94 120.8 . . ?
C114 C113 H113 120.4 . . ?
C112 C113 H113 120.4 . . ?
C112 C113 C114 119.2(16) . . ?
C113 C114 H114 119.1 . . ?
C115 C114 C113 121.9(14) . . ?
C115 C114 H114 119.1 . . ?
C118 C117 H117 120.8 . . ?
C118 C117 C115 118.5(17) . . ?
C115 C117 H117 120.8 . . ?
C117 C118 H118 119.5 . . ?
C117 C118 C112 121.0(17) . . ?
C112 C118 H118 119.5 . . ?
C130 C131 H131 120.0 . . ?
C130 C131 C132 119.9(12) . . ?
C132 C131 H131 120.0 . . ?
C133 C132 C131 120.7(14) . . ?
C133 C132 H132 119.6 . . ?
C131 C132 H132 119.6 . . ?
C133 C135 H135 119.6 . . ?
C133 C135 C136 120.7(15) . . ?
C136 C135 H135 119.6 . . ?
C130 C136 C135 121.4(16) . . ?
C130 C136 H136 119.3 . . ?
C135 C136 H136 119.3 . . ?
C142 C143 H143 118.7 . . ?
C142 C143 C144 122.6(15) . . ?
C144 C143 H143 118.7 . . ?
C145 C144 H144 118.3 . . ?
C143 C144 C145 123.3(15) . . ?
C143 C144 H144 118.3 . . ?
C145 C146 H146 118.0 . . ?
C145 C146 C147 124.0(17) . . ?
C147 C146 H146 118.0 . . ?
C142 C147 C146 112.5(18) . . ?
C142 C147 H147 123.7 . . ?
C146 C147 H147 123.7 . . ?
C200 C201 H201 118.9 . . ?
C200 C201 C202 122.2(17) . . ?
C202 C201 H201 118.9 . . ?
C203 C202 C201 123.8(17) . . ?
C203 C202 H202 118.1 . . ?
C201 C202 H202 118.1 . . ?
C203 C205 H205 123.6 . . ?
C203 C205 C206 112.9(18) . . ?
C206 C205 H205 123.6 . . ?
C200 C206 C205 122.5(17) . . ?
C200 C206 H206 118.8 . . ?
C205 C206 H206 118.8 . . ?
O2 Zn1B O3B 109.9(4) . . ?
O2 Zn1B O18B 101.1(4) . . ?
O3B Zn1B O18B 101.5(8) . . ?
O24B Zn1B O2 121.2(5) 1_564 . ?
O24B Zn1B O3B 108.3(8) 1_564 . ?
O24B Zn1B O18B 113.0(8) 1_564 . ?
O2 Zn2B O11B 102.6(7) . 1_655 ?
O2 Zn2B O17B 102.4(3) . . ?
O7B Zn2B O2 123.4(4) 1_565 . ?
O7B Zn2B O17B 110.9(6) 1_565 . ?
O4B Zn3B O2 108.5(3) . . ?
O12B Zn3B O2 106.3(4) 1_655 . ?
O12B Zn3B O4B 92.1(5) 1_655 . ?
O22B Zn3B O2 121.9(3) 1_664 . ?
O22B Zn3B O4B 111.1(6) 1_664 . ?
O3 Zn4B O2 100.3(12) 1_564 . ?
O8B Zn4B O2 99.3(3) 1_565 . ?
O21B Zn4B O2 106.5(4) 1_664 . ?
O5B Zn5B O1 106.0(2) . . ?
O16B Zn5B O1 109.4(3) . . ?
O16B Zn5B O5B 97.8(3) . . ?
O16B Zn5B O25B 107.2(4) . . ?
O25B Zn5B O1 121.8(2) . . ?
O25B Zn5B O5B 112.1(3) . . ?
O1 Zn6B O13B 102.1(3) . 1_655 ?
O1 Zn6B O15B 108.0(2) . . ?
O10B Zn6B O1 121.7(2) 1_556 . ?
O10B Zn6B O15B 101.6(2) 1_556 . ?
O1 Zn7B O6B 107.3(2) . . ?
O1 Zn7B O14B 106.3(3) . 1_655 ?
O1 Zn7B O19B 125.8(3) . 1_655 ?
O9B Zn8B O1 102.2(2) 1_556 . ?
O20B Zn8B O1 102.1(3) 1_655 . ?
O26B Zn8B O1 106.8(4) . . ?
C190 O3 Zn4B 129(3) . 1_546 ?
C1 O3B Zn1B 135.8(8) . . ?
C1 O4B Zn3B 129.9(4) . . ?
C26 O5B Zn5B 129.4(5) . . ?
C26 O6B Zn7B 138.2(4) . . ?
C46 O7B Zn2B 129.8(6) . 1_545 ?
C46 O8B Zn4B 137.8(6) . 1_545 ?
C60 O9B Zn8B 135.0(8) . 1_554 ?
C60 O10B Zn6B 122.1(4) . 1_554 ?
C67 O11B Zn2B 123.6(8) . 1_455 ?
C67 O12B Zn3B 130.6(5) . 1_455 ?
C92 O13B Zn6B 142.9(8) . 1_455 ?
C92 O14B Zn7B 135.8(6) . 1_455 ?
C116 O15B Zn6B 135.7(5) . . ?
C116 O16B Zn5B 134.6(7) . . ?
C134 O17B Zn2B 132.7(6) . . ?
C134 O18B Zn1B 135.2(4) . . ?
C141 O19B Zn7B 115.7(7) . 1_455 ?
C141 O20B Zn8B 135.9(7) . 1_455 ?
C170 O21B Zn4B 116.1(4) . 1_446 ?
C170 O22B Zn3B 115.5(4) . 1_446 ?
C190 O24B Zn1B 120.4(15) . 1_546 ?
C204 O25B Zn5B 110.9(6) . . ?
C204 O26B Zn8B 133.9(14) . . ?
C115 C121 H121 120.0 . . ?
C115 C121 C122 120.0 . . ?
C122 C121 H121 120.0 . . ?
C114 C115 C116 124.7(9) . . ?
C114 C115 C117 117.5(11) . . ?
C117 C115 C116 117.5(10) . . ?
C121 C115 C116 118.4(7) . . ?
C120 C115 C116 121.6(7) . . ?
C120 C115 C121 120.0 . . ?
C115 C120 H120 120.0 . . ?
C115 C120 C119 120.0 . . ?
C119 C120 H120 120.0 . . ?
C120 C119 H119 120.0 . . ?
C120 C119 C112 120.0 . . ?
C112 C119 H119 120.0 . . ?
C113 C112 C109 118.5(12) . . ?
C113 C112 C118 120.9(12) . . ?
C118 C112 C109 120.5(11) . . ?
C119 C112 C109 115.2(9) . . ?
C122 C112 C109 124.7(9) . . ?
C122 C112 C119 120.0 . . ?
C121 C122 H122 120.0 . . ?
C112 C122 C121 120.0 . . ?
C112 C122 H122 120.0 . . ?

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
O1 Zn5A O15A C116 26.5(14) . . . . ?
O1 Zn5B O16B C116 -10.9(7) . . . . ?
O1 Zn8B O26B C204 -24.8(10) . . . . ?
O2 Zn1B O3B C1 -3(3) . . . . ?
N1 C15 C16 C17 -121.1(10) . . . . ?
N1 C15 C16 C21 65.2(13) . . . . ?
N1 C29 C30 C31 174.7(6) . . . . ?
N1 C29 C34 C33 -177.4(7) . . . . ?
N2 C32 C33 C34 -174.2(6) . . . . ?
N2 C35 C36 C37 -28.5(12) . . . . ?
N2 C35 C36 C41 145.9(9) . . . . ?
N2 C49 C50 C51 138.1(7) . . . . ?
N2 C49 C50 C55 -43.2(10) . . . . ?
N3 C81 C82 C83 127.8(10) . . . . ?
N3 C81 C82 C87 -45.9(11) . . . . ?
N3 C99 C100 C101 -175.2(6) . . . . ?
N3 C99 C104 C103 177.9(7) . . . . ?
N4 C102 C103 C104 174.7(7) . . . . ?
N4 C105 C106 C107 127.2(11) . . . . ?
N4 C105 C106 C111 -54.8(14) . . . . ?
N4 C123 C124 C125 -19.0(12) . . . . ?
N4 C123 C124 C129 159.4(9) . . . . ?
N5 C159 C160 C161 25.3(11) . . . . ?
N5 C159 C160 C165 -155.8(8) . . . . ?
N5 C173 C174 C175 -176.7(7) . . . . ?
N5 C173 C178 C177 173.4(6) . . . . ?
N6 C176 C177 C178 173.3(6) . . . . ?
N6 C179 C180 C181 49.4(13) . . . . ?
N6 C179 C180 C185 -133.5(10) . . . . ?
N6 C193 C194 C195 -130.3(10) . . . . ?
N6 C193 C194 C199 46.3(12) . . . . ?
C1 C2 C3 C4 -179.9(12) . . . . ?
C1 C2 C7 C6 -179.7(11) . . . . ?
C2 C1 O3A Zn3A 179.7(5) . . . . ?
C2 C1 O4A Zn2A 165.1(8) . . . . ?
C2 C1 O3B Zn1B 176.9(17) . . . . ?
C2 C1 O4B Zn3B 178.0(12) . . . . ?
C2 C3 C4 C5 0(3) . . . . ?
C3 C2 C7 C6 -4(2) . . . . ?
C3 C4 C5 C6 -5(2) . . . . ?
C3 C4 C5 C8 176.8(14) . . . . ?
C4 C5 C6 C7 5(3) . . . . ?
C4 C5 C8 C9 35.6(19) . . . . ?
C4 C5 C8 C13 -143.2(15) . . . . ?
C5 C6 C7 C2 -1(3) . . . . ?
C5 C8 C9 C10 -174.3(11) . . . . ?
C5 C8 C13 C12 174.1(11) . . . . ?
C6 C5 C8 C9 -142.8(15) . . . . ?
C6 C5 C8 C13 38(2) . . . . ?
C7 C2 C3 C4 4(2) . . . . ?
C8 C5 C6 C7 -176.3(14) . . . . ?
C8 C9 C10 C11 -1(2) . . . . ?
C9 C8 C13 C12 -4.7(18) . . . . ?
C9 C10 C11 C12 -2.5(19) . . . . ?
C9 C10 C11 C14 176.9(11) . . . . ?
C10 C11 C12 C13 2.3(19) . . . . ?
C10 C11 C14 N1 36.8(13) . . . . ?
C11 C12 C13 C8 1.5(19) . . . . ?
C12 C11 C14 N1 -143.8(10) . . . . ?
C13 C8 C9 C10 4.6(19) . . . . ?
C14 N1 C15 C16 83.3(10) . . . . ?
C14 N1 C29 C30 -151.9(7) . . . . ?
C14 N1 C29 C34 80.9(9) . . . . ?
C14 C11 C12 C13 -177.1(10) . . . . ?
C15 N1 C14 C11 -152.1(7) . . . . ?
C15 N1 C29 C30 76.6(10) . . . . ?
C15 N1 C29 C34 -50.6(11) . . . . ?
C15 C16 C17 C18 178.9(9) . . . . ?
C15 C16 C21 C20 177.9(9) . . . . ?
C16 C17 C18 C19 7.0(15) . . . . ?
C17 C16 C21 C20 3.9(17) . . . . ?
C17 C18 C19 C20 -2.5(14) . . . . ?
C17 C18 C19 C22 176.9(8) . . . . ?
C18 C19 C20 C21 -1.0(14) . . . . ?
C18 C19 C22 C23 -33.7(14) . . . . ?
C18 C19 C22 C28 157.0(9) . . . . ?
C19 C20 C21 C16 0.3(17) . . . . ?
C19 C22 C23 C24 -179.2(9) . . . . ?
C19 C22 C28 C27 -178.5(8) . . . . ?
C20 C19 C22 C23 145.7(10) . . . . ?
C20 C19 C22 C28 -23.6(13) . . . . ?
C21 C16 C17 C18 -7.4(15) . . . . ?
C22 C19 C20 C21 179.6(9) . . . . ?
C22 C23 C24 C25 -3.7(17) . . . . ?
C23 C22 C28 C27 11.5(13) . . . . ?
C23 C24 C25 C26 -177.8(8) . . . . ?
C23 C24 C25 C27 13.3(15) . . . . ?
C24 C25 C26 O5A 165.2(8) . . . . ?
C24 C25 C26 O6A -18.9(10) . . . . ?
C24 C25 C26 O5B -141.5(9) . . . . ?
C24 C25 C26 O6B 51.5(10) . . . . ?
C24 C25 C27 C28 -10.6(13) . . . . ?
C25 C26 O5A Zn5A -151.9(5) . . . . ?
C25 C26 O6A Zn8A -173.1(4) . . . . ?
C25 C26 O5B Zn5B 164.6(6) . . . . ?
C25 C26 O6B Zn7B 172.2(7) . . . . ?
C25 C27 C28 C22 -1.5(15) . . . . ?
C26 C25 C27 C28 -178.6(8) . . . . ?
C27 C25 C26 O5A -27.6(9) . . . . ?
C27 C25 C26 O6A 148.2(7) . . . . ?
C27 C25 C26 O5B 25.6(10) . . . . ?
C27 C25 C26 O6B -141.4(9) . . . . ?
C28 C22 C23 C24 -9.0(14) . . . . ?
C29 N1 C14 C11 76.1(9) . . . . ?
C29 N1 C15 C16 -146.4(8) . . . . ?
C29 C30 C31 C32 52.0(9) . . . . ?
C30 C29 C34 C33 56.6(8) . . . . ?
C30 C31 C32 N2 -179.5(7) . . . . ?
C30 C31 C32 C33 -51.5(9) . . . . ?
C31 C32 C33 C34 54.8(9) . . . . ?
C32 N2 C35 C36 -76.7(8) . . . . ?
C32 N2 C49 C50 154.9(7) . . . . ?
C32 C33 C34 C29 -55.7(9) . . . . ?
C34 C29 C30 C31 -55.5(9) . . . . ?
C35 N2 C32 C31 -72.5(8) . . . . ?
C35 N2 C32 C33 157.8(6) . . . . ?
C35 N2 C49 C50 -75.6(8) . . . . ?
C35 C36 C37 C38 -171.9(9) . . . . ?
C35 C36 C41 C40 172.8(9) . . . . ?
C36 C37 C38 C39 -8.6(18) . . . . ?
C37 C36 C41 C40 -12.3(15) . . . . ?
C37 C38 C39 C40 2.3(16) . . . . ?
C37 C38 C39 C42 -177.1(10) . . . . ?
C38 C39 C40 C41 -1.4(16) . . . . ?
C38 C39 C42 C43 25.6(15) . . . . ?
C38 C39 C42 C48 -155.4(11) . . . . ?
C39 C40 C41 C36 6.8(18) . . . . ?
C39 C42 C43 C44 179.8(10) . . . . ?
C39 C42 C48 C47 -179.3(10) . . . . ?
C40 C39 C42 C43 -153.7(12) . . . . ?
C40 C39 C42 C48 25.4(16) . . . . ?
C41 C36 C37 C38 13.6(16) . . . . ?
C42 C39 C40 C41 177.9(10) . . . . ?
C42 C43 C44 C45 3(2) . . . . ?
C43 C42 C48 C47 -0.1(17) . . . . ?
C43 C44 C45 C46 178.0(9) . . . . ?
C43 C44 C45 C47 -6.7(17) . . . . ?
C44 C45 C46 O7A -177.3(9) . . . . ?
C44 C45 C46 O8A -0.2(11) . . . . ?
C44 C45 C46 O7B 97.9(15) . . . . ?
C44 C45 C46 O8B -88.9(12) . . . . ?
C44 C45 C47 C48 7.4(18) . . . . ?
C45 C46 O7A Zn1A 172.6(6) . . . 1_545 ?
C45 C46 O8A Zn4A -176.1(5) . . . 1_545 ?
C45 C46 O7B Zn2B -176.1(10) . . . 1_545 ?
C45 C46 O8B Zn4B 174.9(13) . . . 1_545 ?
C45 C47 C48 C42 -4(2) . . . . ?
C46 C45 C47 C48 -177.2(10) . . . . ?
C47 C45 C46 O7A 8.0(13) . . . . ?
C47 C45 C46 O8A -175.0(10) . . . . ?
C47 C45 C46 O7B -76.9(16) . . . . ?
C47 C45 C46 O8B 96.3(13) . . . . ?
C48 C42 C43 C44 0.7(18) . . . . ?
C49 N2 C32 C31 56.4(9) . . . . ?
C49 N2 C32 C33 -73.3(8) . . . . ?
C49 N2 C35 C36 153.2(7) . . . . ?
C49 C50 C51 C52 177.2(7) . . . . ?
C49 C50 C55 C54 -177.3(6) . . . . ?
C50 C51 C52 C53 1.3(12) . . . . ?
C51 C50 C55 C54 1.4(10) . . . . ?
C51 C52 C53 C54 -0.8(12) . . . . ?
C51 C52 C53 C56 -177.2(7) . . . . ?
C52 C53 C54 C55 0.7(11) . . . . ?
C52 C53 C56 C63 26.8(11) . . . . ?
C52 C53 C56 C66 -154.7(9) . . . . ?
C52 C53 C56 C57 -31.7(13) . . . . ?
C52 C53 C56 C62 144.1(9) . . . . ?
C53 C54 C55 C50 -1.0(11) . . . . ?
C53 C56 C66 C65 -178.5(7) . . . . ?
C53 C56 C57 C58 176.8(11) . . . . ?
C53 C56 C62 C61 -176.6(9) . . . . ?
C54 C53 C56 C63 -149.4(9) . . . . ?
C54 C53 C56 C66 29.1(11) . . . . ?
C54 C53 C56 C57 152.1(9) . . . . ?
C54 C53 C56 C62 -32.1(11) . . . . ?
C55 C50 C51 C52 -1.5(10) . . . . ?
C59 C64 C63 C56 0.0 . . . . ?
C59 C60 O9A Zn7A -177.2(6) . . . 1_554 ?
C59 C60 O10A Zn6A -171.0(6) . . . 1_554 ?
C59 C60 O9B Zn8B 161.4(10) . . . 1_554 ?
C59 C60 O10B Zn6B 174.0(5) . . . 1_554 ?
C59 C61 C62 C56 -0.5(15) . . . . ?
C64 C59 C65 C66 0.0 . . . . ?
C64 C59 C60 O9B -172.0(10) . . . . ?
C64 C59 C60 O10B -16.1(10) . . . . ?
C64 C63 C56 C53 178.5(6) . . . . ?
C64 C63 C56 C66 0.0 . . . . ?
C63 C56 C66 C65 0.0 . . . . ?
C56 C53 C54 C55 177.0(6) . . . . ?
C56 C66 C65 C59 0.0 . . . . ?
C56 C57 C58 C59 0(2) . . . . ?
C65 C59 C64 C63 0.0 . . . . ?
C65 C59 C60 O9B 11.9(11) . . . . ?
C65 C59 C60 O10B 167.8(8) . . . . ?
C60 C59 C64 C63 -176.0(6) . . . . ?
C60 C59 C65 C66 176.0(6) . . . . ?
C60 C59 C58 C57 -177.6(9) . . . . ?
C60 C59 C61 C62 178.1(8) . . . . ?
C67 C68 C69 C70 176.6(9) . . . . ?
C67 C68 C73 C72 -177.9(9) . . . . ?
C68 C67 O11A Zn4A -178.0(5) . . . 1_455 ?
C68 C67 O12A Zn2A 145.8(7) . . . 1_455 ?
C68 C67 O11B Zn2B -146.4(13) . . . 1_455 ?
C68 C67 O12B Zn3B -162.4(7) . . . 1_455 ?
C68 C69 C70 C71 6.9(16) . . . . ?
C69 C68 C73 C72 15.6(16) . . . . ?
C69 C70 C71 C72 5.1(15) . . . . ?
C69 C70 C71 C74 179.0(9) . . . . ?
C70 C71 C72 C73 -6.2(17) . . . . ?
C70 C71 C74 C75 35.7(14) . . . . ?
C70 C71 C74 C79 -145.6(10) . . . . ?
C71 C72 C73 C68 -4.4(18) . . . . ?
C71 C74 C75 C76 173.4(8) . . . . ?
C71 C74 C79 C78 -172.2(8) . . . . ?
C72 C71 C74 C75 -150.8(10) . . . . ?
C72 C71 C74 C79 28.0(14) . . . . ?
C73 C68 C69 C70 -17.1(16) . . . . ?
C74 C71 C72 C73 179.8(10) . . . . ?
C74 C75 C76 C77 0.0(13) . . . . ?
C75 C74 C79 C78 6.6(13) . . . . ?
C75 C76 C77 C78 4.1(13) . . . . ?
C75 C76 C77 C80 -175.6(8) . . . . ?
C76 C77 C78 C79 -2.9(14) . . . . ?
C76 C77 C80 N3 125.6(9) . . . . ?
C77 C78 C79 C74 -2.6(14) . . . . ?
C78 C77 C80 N3 -54.1(11) . . . . ?
C79 C74 C75 C76 -5.4(13) . . . . ?
C80 N3 C81 C82 159.6(7) . . . . ?
C80 N3 C99 C100 -74.6(9) . . . . ?
C80 N3 C99 C104 55.0(10) . . . . ?
C80 C77 C78 C79 176.8(8) . . . . ?
C81 N3 C80 C77 -75.7(9) . . . . ?
C81 N3 C99 C100 157.5(7) . . . . ?
C81 N3 C99 C104 -72.8(9) . . . . ?
C81 C82 C83 C84 178.8(9) . . . . ?
C81 C82 C87 C86 176.7(9) . . . . ?
C82 C83 C84 C85 9.4(18) . . . . ?
C83 C82 C87 C86 2.7(16) . . . . ?
C83 C84 C85 C86 -5.6(18) . . . . ?
C83 C84 C85 C88 175.6(10) . . . . ?
C84 C85 C86 C87 0.5(17) . . . . ?
C84 C85 C88 C95 42.5(13) . . . . ?
C84 C85 C88 C98 -139.1(11) . . . . ?
C84 C85 C88 C89 -40.1(18) . . . . ?
C84 C85 C88 C94 145.9(17) . . . . ?
C85 C86 C87 C82 1.0(18) . . . . ?
C85 C88 C95 C96 178.4(8) . . . . ?
C85 C88 C98 C97 -178.3(8) . . . . ?
C85 C88 C89 C90 178.4(13) . . . . ?
C85 C88 C94 C93 -176.5(17) . . . . ?
C86 C85 C88 C95 -136.2(11) . . . . ?
C86 C85 C88 C98 42.1(13) . . . . ?
C86 C85 C88 C89 141.1(13) . . . . ?
C86 C85 C88 C94 -33(2) . . . . ?
C87 C82 C83 C84 -7.4(16) . . . . ?
C88 C85 C86 C87 179.3(10) . . . . ?
C88 C95 C96 C91 0.0 . . . . ?
C88 C89 C90 C91 2(3) . . . . ?
C95 C88 C98 C97 0.0 . . . . ?
C95 C96 C91 C97 0.0 . . . . ?
C95 C96 C91 C92 179.7(7) . . . . ?
C96 C91 C97 C98 0.0 . . . . ?
C96 C91 C92 O13B 0.3(10) . . . . ?
C96 C91 C92 O14B 178.2(8) . . . . ?
C91 C97 C98 C88 0.0 . . . . ?
C91 C92 O13A Zn5A -133.4(6) . . . 1_455 ?
C91 C92 O14A Zn7A -177.4(6) . . . 1_455 ?
C91 C92 O13B Zn6B 176.5(7) . . . 1_455 ?
C91 C92 O14B Zn7B -170.4(7) . . . 1_455 ?
C91 C93 C94 C88 -6(4) . . . . ?
C97 C91 C92 O13B 180.0(8) . . . . ?
C97 C91 C92 O14B -2.1(10) . . . . ?
C98 C88 C95 C96 0.0 . . . . ?
C92 C91 C97 C98 -179.6(7) . . . . ?
C92 C91 C90 C89 -179.2(14) . . . . ?
C92 C91 C93 C94 -179.0(18) . . . . ?
C99 N3 C80 C77 156.8(8) . . . . ?
C99 N3 C81 C82 -71.8(9) . . . . ?
C99 C100 C101 C102 -54.0(10) . . . . ?
C100 C99 C104 C103 -54.0(9) . . . . ?
C100 C101 C102 N4 -173.0(7) . . . . ?
C100 C101 C102 C103 55.8(10) . . . . ?
C101 C102 C103 C104 -54.6(9) . . . . ?
C102 N4 C105 C106 159.1(9) . . . . ?
C102 N4 C123 C124 -72.2(10) . . . . ?
C102 C103 C104 C99 52.8(9) . . . . ?
C104 C99 C100 C101 53.8(9) . . . . ?
C105 N4 C102 C101 -78.1(10) . . . . ?
C105 N4 C102 C103 52.5(11) . . . . ?
C105 N4 C123 C124 156.4(8) . . . . ?
C105 C106 C107 C108 -175.0(10) . . . . ?
C105 C106 C111 C110 176.9(11) . . . . ?
C106 C107 C108 C109 -4.1(19) . . . . ?
C107 C106 C111 C110 -5.0(19) . . . . ?
C107 C108 C109 C110 -1.1(18) . . . . ?
C107 C108 C109 C112 179.7(10) . . . . ?
C108 C109 C110 C111 2.9(17) . . . . ?
C108 C109 C112 C113 34.4(19) . . . . ?
C108 C109 C112 C118 -149.1(15) . . . . ?
C108 C109 C112 C119 -26.9(15) . . . . ?
C108 C109 C112 C122 155.7(12) . . . . ?
C109 C110 C111 C106 0.2(18) . . . . ?
C109 C112 C122 C121 177.2(9) . . . . ?
C110 C109 C112 C113 -144.8(13) . . . . ?
C110 C109 C112 C118 31.6(17) . . . . ?
C110 C109 C112 C119 153.8(9) . . . . ?
C110 C109 C112 C122 -23.5(14) . . . . ?
C111 C106 C107 C108 7.1(18) . . . . ?
C116 C115 C120 C119 177.8(7) . . . . ?
C123 N4 C102 C101 150.2(8) . . . . ?
C123 N4 C102 C103 -79.1(9) . . . . ?
C123 N4 C105 C106 -68.6(12) . . . . ?
C123 C124 C125 C126 177.1(8) . . . . ?
C123 C124 C129 C128 -179.0(8) . . . . ?
C124 C125 C126 C127 3.0(15) . . . . ?
C125 C124 C129 C128 -0.6(16) . . . . ?
C125 C126 C127 C128 -2.6(14) . . . . ?
C125 C126 C127 C130 177.7(9) . . . . ?
C126 C127 C128 C129 0.7(15) . . . . ?
C126 C127 C130 C137 36.8(15) . . . . ?
C126 C127 C130 C140 -143.3(13) . . . . ?
C126 C127 C130 C131 -36.4(16) . . . . ?
C126 C127 C130 C136 127.2(15) . . . . ?
C127 C128 C129 C124 1.0(15) . . . . ?
C127 C130 C140 C139 -180.0(10) . . . . ?
C127 C130 C131 C132 177.5(12) . . . . ?
C127 C130 C136 C135 -171.5(14) . . . . ?
C128 C127 C130 C137 -142.9(13) . . . . ?
C128 C127 C130 C140 37.1(16) . . . . ?
C128 C127 C130 C131 143.9(12) . . . . ?
C128 C127 C130 C136 -52.5(18) . . . . ?
C129 C124 C125 C126 -1.3(15) . . . . ?
C133 C138 C137 C130 0.0 . . . . ?
C133 C134 O17A Zn1A 176.8(4) . . . . ?
C133 C134 O18A Zn2A -134.6(8) . . . . ?
C133 C134 O17B Zn2B -176.6(6) . . . . ?
C133 C134 O18B Zn1B 172.2(9) . . . . ?
C133 C135 C136 C130 -13(3) . . . . ?
C138 C133 C139 C140 0.0 . . . . ?
C138 C133 C134 O17B 170.2(11) . . . . ?
C138 C133 C134 O18B -64.0(13) . . . . ?
C138 C137 C130 C127 180.0(9) . . . . ?
C138 C137 C130 C140 0.0 . . . . ?
C137 C130 C140 C139 0.0 . . . . ?
C130 C127 C128 C129 -179.6(9) . . . . ?
C130 C140 C139 C133 0.0 . . . . ?
C130 C131 C132 C133 1(2) . . . . ?
C139 C133 C138 C137 0.0 . . . . ?
C139 C133 C134 O17B -8.0(13) . . . . ?
C139 C133 C134 O18B 117.8(14) . . . . ?
C134 C133 C138 C137 -178.3(7) . . . . ?
C134 C133 C139 C140 178.2(8) . . . . ?
C134 C133 C132 C131 -176.4(11) . . . . ?
C134 C133 C135 C136 -177.4(13) . . . . ?
C141 C142 C148 C149 -175.3(7) . . . . ?
C141 C142 C143 C144 -175.4(12) . . . . ?
C141 C142 C147 C146 179.8(12) . . . . ?
C145 C150 C151 C142 0.0 . . . . ?
C145 C152 C153 C154 172.7(10) . . . . ?
C145 C152 C157 C156 -176.4(9) . . . . ?
C145 C146 C147 C142 -8(3) . . . . ?
C150 C145 C149 C148 0.0 . . . . ?
C150 C145 C152 C153 130.9(9) . . . . ?
C150 C145 C152 C157 -48.5(10) . . . . ?
C150 C151 C142 C141 175.0(8) . . . . ?
C150 C151 C142 C148 0.0 . . . . ?
C151 C142 C148 C149 0.0 . . . . ?
C142 C141 O19A Zn7A -168.9(5) . . . 1_455 ?
C142 C141 O20A Zn8A -175.0(5) . . . 1_455 ?
C142 C141 O19B Zn7B -177.6(6) . . . 1_455 ?
C142 C141 O20B Zn8B 172.9(8) . . . 1_455 ?
C142 C148 C149 C145 0.0 . . . . ?
C142 C143 C144 C145 -1(3) . . . . ?
C149 C145 C150 C151 0.0 . . . . ?
C149 C145 C152 C153 -46.7(12) . . . . ?
C149 C145 C152 C157 134.0(8) . . . . ?
C152 C145 C150 C151 -177.6(8) . . . . ?
C152 C145 C149 C148 177.5(8) . . . . ?
C152 C145 C144 C143 -177.8(12) . . . . ?
C152 C145 C146 C147 -176.7(15) . . . . ?
C152 C153 C154 C155 2.7(18) . . . . ?
C153 C152 C157 C156 4.2(12) . . . . ?
C153 C154 C155 C156 6.5(18) . . . . ?
C153 C154 C155 C158 -179.1(9) . . . . ?
C154 C155 C156 C157 -10.3(19) . . . . ?
C154 C155 C158 N5 55.1(15) . . . . ?
C155 C156 C157 C152 5.2(17) . . . . ?
C156 C155 C158 N5 -130.9(12) . . . . ?
C157 C152 C153 C154 -7.9(14) . . . . ?
C158 N5 C159 C160 -163.6(7) . . . . ?
C158 N5 C173 C174 -41.8(12) . . . . ?
C158 N5 C173 C178 83.3(10) . . . . ?
C158 C155 C156 C157 175.4(10) . . . . ?
C159 N5 C158 C155 72.9(11) . . . . ?
C159 N5 C173 C174 77.1(9) . . . . ?
C159 N5 C173 C178 -157.7(7) . . . . ?
C159 C160 C161 C162 178.2(7) . . . . ?
C159 C160 C165 C164 -177.9(7) . . . . ?
C160 C161 C162 C163 0.1(13) . . . . ?
C161 C160 C165 C164 0.9(13) . . . . ?
C161 C162 C163 C164 0.2(12) . . . . ?
C161 C162 C163 C166 179.4(7) . . . . ?
C162 C163 C164 C165 0.0(12) . . . . ?
C162 C163 C166 C167 -30.9(13) . . . . ?
C162 C163 C166 C172 148.1(9) . . . . ?
C163 C164 C165 C160 -0.6(13) . . . . ?
C163 C166 C167 C168 175.4(9) . . . . ?
C163 C166 C172 C171 -177.3(9) . . . . ?
C164 C163 C166 C167 148.2(10) . . . . ?
C164 C163 C166 C172 -32.8(13) . . . . ?
C165 C160 C161 C162 -0.7(13) . . . . ?
C166 C163 C164 C165 -179.1(7) . . . . ?
C166 C167 C168 C169 5.1(17) . . . . ?
C167 C166 C172 C171 1.7(15) . . . . ?
C167 C168 C169 C170 179.0(8) . . . . ?
C167 C168 C169 C171 -4.0(15) . . . . ?
C168 C169 C170 O21A -174.7(8) . . . . ?
C168 C169 C170 O22A 8.9(11) . . . . ?
C168 C169 C170 O21B 75.1(11) . . . . ?
C168 C169 C170 O22B -67.6(11) . . . . ?
C168 C169 C171 C172 2.2(15) . . . . ?
C169 C170 O21A Zn3A 178.8(5) . . . 1_446 ?
C169 C170 O22A Zn4A 167.8(5) . . . 1_446 ?
C169 C170 O21B Zn4B 147.0(7) . . . 1_446 ?
C169 C170 O22B Zn3B -178.5(5) . . . 1_446 ?
C169 C171 C172 C166 -1.1(17) . . . . ?
C170 C169 C171 C172 179.3(9) . . . . ?
C171 C169 C170 O21A 8.5(11) . . . . ?
C171 C169 C170 O22A -168.0(8) . . . . ?
C171 C169 C170 O21B -101.8(10) . . . . ?
C171 C169 C170 O22B 115.6(9) . . . . ?
C172 C166 C167 C168 -3.6(15) . . . . ?
C173 N5 C158 C155 -164.9(9) . . . . ?
C173 N5 C159 C160 72.3(9) . . . . ?
C173 C174 C175 C176 -58.1(9) . . . . ?
C174 C173 C178 C177 -56.8(9) . . . . ?
C174 C175 C176 N6 -175.3(7) . . . . ?
C174 C175 C176 C177 56.5(9) . . . . ?
C175 C176 C177 C178 -56.4(8) . . . . ?
C176 N6 C179 C180 -164.4(8) . . . . ?
C176 N6 C193 C194 68.6(9) . . . . ?
C176 C177 C178 C173 57.9(9) . . . . ?
C178 C173 C174 C175 58.6(9) . . . . ?
C179 N6 C176 C175 -53.7(10) . . . . ?
C179 N6 C176 C177 73.2(9) . . . . ?
C179 N6 C193 C194 -164.0(7) . . . . ?
C179 C180 C181 C182 -179.3(9) . . . . ?
C179 C180 C185 C184 -178.7(9) . . . . ?
C180 C181 C182 C183 -1.5(18) . . . . ?
C181 C180 C185 C184 -1.5(16) . . . . ?
C181 C182 C183 C184 -2.5(17) . . . . ?
C181 C182 C183 C186 177.8(10) . . . . ?
C182 C183 C184 C185 4.5(18) . . . . ?
C182 C183 C186 C187 25.3(19) . . . . ?
C182 C183 C186 C192 -147.1(13) . . . . ?
C183 C184 C185 C180 -2.6(19) . . . . ?
C183 C186 C187 C188 -179.0(11) . . . . ?
C183 C186 C192 C191 178.7(11) . . . . ?
C184 C183 C186 C187 -154.4(14) . . . . ?
C184 C183 C186 C192 33.2(18) . . . . ?
C185 C180 C181 C182 3.4(18) . . . . ?
C186 C183 C184 C185 -175.8(11) . . . . ?
C186 C187 C188 C189 -1(2) . . . . ?
C187 C186 C192 C191 6(2) . . . . ?
C187 C188 C189 C190 178.2(9) . . . . ?
C187 C188 C189 C191 8.0(18) . . . . ?
C188 C189 C190 O23A 12.2(11) . . . . ?
C188 C189 C190 O24A -164.2(9) . . . . ?
C188 C189 C190 O3 -51(2) . . . . ?
C188 C189 C190 O24B 119.2(12) . . . . ?
C188 C189 C191 C192 -8.0(17) . . . . ?
C189 C190 O23A Zn1A -178.9(5) . . . 1_546 ?
C189 C190 O24A Zn3A 167.7(5) . . . 1_546 ?
C189 C190 O3 Zn4B -146(3) . . . 1_546 ?
C189 C190 O24B Zn1B -177.4(9) . . . 1_546 ?
C189 C191 C192 C186 1(2) . . . . ?
C190 C189 C191 C192 -178.7(10) . . . . ?
C191 C189 C190 O23A -177.6(8) . . . . ?
C191 C189 C190 O24A 6.0(11) . . . . ?
C191 C189 C190 O3 119(2) . . . . ?
C191 C189 C190 O24B -70.6(13) . . . . ?
C192 C186 C187 C188 -6(2) . . . . ?
C193 N6 C176 C175 72.5(9) . . . . ?
C193 N6 C176 C177 -160.7(7) . . . . ?
C193 N6 C179 C180 69.0(10) . . . . ?
C193 C194 C195 C196 -175.7(9) . . . . ?
C193 C194 C199 C198 -178.1(10) . . . . ?
C194 C195 C196 C197 -9(2) . . . . ?
C195 C194 C199 C198 -1.5(18) . . . . ?
C195 C196 C197 C198 2(2) . . . . ?
C195 C196 C197 C200 -177.3(10) . . . . ?
C196 C197 C198 C199 5(2) . . . . ?
C196 C197 C200 C210 -146.1(13) . . . . ?
C196 C197 C200 C207 31.5(17) . . . . ?
C196 C197 C200 C201 -50.9(19) . . . . ?
C196 C197 C200 C206 151.0(16) . . . . ?
C197 C198 C199 C194 -5(2) . . . . ?
C197 C200 C210 C209 177.6(9) . . . . ?
C197 C200 C207 C208 -177.6(9) . . . . ?
C197 C200 C201 C202 178.5(15) . . . . ?
C197 C200 C206 C205 -179.1(15) . . . . ?
C198 C197 C200 C210 34.6(14) . . . . ?
C198 C197 C200 C207 -147.8(12) . . . . ?
C198 C197 C200 C201 129.9(16) . . . . ?
C198 C197 C200 C206 -28.2(18) . . . . ?
C199 C194 C195 C196 7.7(17) . . . . ?
C200 C197 C198 C199 -175.9(11) . . . . ?
C200 C210 C209 C203 0.0 . . . . ?
C200 C201 C202 C203 6(3) . . . . ?
C210 C200 C207 C208 0.0 . . . . ?
C210 C209 C203 C208 0.0 . . . . ?
C210 C209 C203 C204 176.2(8) . . . . ?
C209 C203 C208 C207 0.0 . . . . ?
C209 C203 C204 O25B -169.7(8) . . . . ?
C209 C203 C204 O26B 36.6(10) . . . . ?
C203 C208 C207 C200 0.0 . . . . ?
C203 C204 O25A Zn6A -179.9(6) . . . . ?
C203 C204 O26A Zn8A -174.2(6) . . . . ?
C203 C204 O25B Zn5B 179.8(5) . . . . ?
C203 C204 O26B Zn8B -167.2(8) . . . . ?
C203 C205 C206 C200 -6(3) . . . . ?
C208 C203 C204 O25B 6.3(12) . . . . ?
C208 C203 C204 O26B -147.4(11) . . . . ?
C207 C200 C210 C209 0.0 . . . . ?
C204 C203 C208 C207 -175.9(9) . . . . ?
C204 C203 C202 C201 173.3(14) . . . . ?
C204 C203 C205 C206 -175.3(13) . . . . ?
Zn1A O2 Zn3A O3A -124.4(3) . . . . ?
Zn1A O2 Zn3A O21A 115.1(2) . . . 1_664 ?
Zn1A O2 Zn3A O24A 1.0(3) . . . 1_564 ?
Zn2A O2 Zn3A O3A -6.6(3) . . . . ?
Zn2A O2 Zn3A O21A -127.0(2) . . . 1_664 ?
Zn2A O2 Zn3A O24A 118.9(2) . . . 1_564 ?
Zn4A O2 Zn3A O3A 110.5(3) . . . . ?
Zn4A O2 Zn3A O21A -10.0(3) . . . 1_664 ?
Zn4A O2 Zn3A O24A -124.1(2) . . . 1_564 ?
Zn5A O1 Zn6A O10A -121.3(3) . . . 1_556 ?
Zn5A O1 Zn6A O16A 9.5(4) . . . . ?
Zn5A O1 Zn6A O25A 128.0(3) . . . . ?
Zn5A O1 Zn8A O6A 8.0(3) . . . . ?
Zn5A O1 Zn8A O20A 128.9(2) . . . 1_655 ?
Zn5A O1 Zn8A O26A -121.1(3) . . . . ?
Zn6A O1 Zn8A O6A 125.6(3) . . . . ?
Zn6A O1 Zn8A O20A -113.5(3) . . . 1_655 ?
Zn6A O1 Zn8A O26A -3.5(3) . . . . ?
Zn7A O1 Zn6A O10A -14.4(4) . . . 1_556 ?
Zn7A O1 Zn6A O16A 116.3(4) . . . . ?
Zn7A O1 Zn6A O25A -125.1(3) . . . . ?
Zn7A O1 Zn8A O6A -103.2(3) . . . . ?
Zn7A O1 Zn8A O20A 17.7(3) . . . 1_655 ?
Zn7A O1 Zn8A O26A 127.6(3) . . . . ?
Zn8A O1 Zn6A O10A 117.8(3) . . . 1_556 ?
Zn8A O1 Zn6A O16A -111.4(4) . . . . ?
Zn8A O1 Zn6A O25A 7.1(3) . . . . ?
O3A C1 C2 C3 -165.6(11) . . . . ?
O3A C1 C2 C7 9.8(14) . . . . ?
O3A C1 O4A Zn2A -20.6(12) . . . . ?
O4A C1 C2 C3 9.3(14) . . . . ?
O4A C1 C2 C7 -175.3(11) . . . . ?
O4A C1 O3A Zn3A 5.4(8) . . . . ?
O5A C26 O6A Zn8A 2.1(8) . . . . ?
O5A Zn5A O15A C116 125.6(13) . . . . ?
O6A C26 O5A Zn5A 32.8(9) . . . . ?
O7A C46 O8A Zn4A 0.7(9) . . . 1_545 ?
O8A C46 O7A Zn1A -4.1(10) . . . 1_545 ?
O9A C60 O10A Zn6A 2.2(10) . . . 1_554 ?
O10A C60 O9A Zn7A 10.0(11) . . . 1_554 ?
O11A C67 C68 C69 2.6(12) . . . . ?
O11A C67 C68 C73 -162.9(8) . . . . ?
O11A C67 O12A Zn2A -32.9(11) . . . 1_455 ?
O12A C67 C68 C69 -176.2(9) . . . . ?
O12A C67 C68 C73 18.2(11) . . . . ?
O12A C67 O11A Zn4A 0.7(8) . . . 1_455 ?
O13A C92 O14A Zn7A -33.7(6) . . . 1_455 ?
O13A Zn5A O15A C116 -98.1(14) 1_655 . . . ?
O14A C92 O13A Zn5A 83.5(6) . . . 1_455 ?
O15A C116 O16A Zn6A -11.8(13) . . . . ?
O15A C116 C115 C114 -173.2(12) . . . . ?
O15A C116 C115 C117 13.4(14) . . . . ?
O16A C116 O15A Zn5A -8(2) . . . . ?
O16A C116 C115 C114 -2.3(14) . . . . ?
O16A C116 C115 C117 -175.6(11) . . . . ?
O17A C134 O18A Zn2A 46.0(13) . . . . ?
O18A C134 O17A Zn1A -3.8(9) . . . . ?
O19A C141 C142 C143 -176.9(11) . . . . ?
O19A C141 C142 C147 4.1(12) . . . . ?
O19A C141 O20A Zn8A -1.6(7) . . . 1_455 ?
O20A C141 C142 C143 -3.3(14) . . . . ?
O20A C141 C142 C147 177.6(10) . . . . ?
O20A C141 O19A Zn7A 17.7(8) . . . 1_455 ?
O21A C170 O22A Zn4A -8.6(7) . . . 1_446 ?
O22A C170 O21A Zn3A -4.9(6) . . . 1_446 ?
O23A C190 O24A Zn3A -8.2(7) . . . 1_546 ?
O24A C190 O23A Zn1A -2.9(7) . . . 1_546 ?
O25A C204 O26A Zn8A -13.4(8) . . . . ?
O26A C204 O25A Zn6A 20.9(10) . . . . ?
C57 C56 C62 C61 -0.3(15) . . . . ?
C58 C59 C60 O9A 170.7(10) . . . . ?
C58 C59 C60 O10A -15.7(12) . . . . ?
C58 C59 C61 C62 1.1(15) . . . . ?
C61 C59 C60 O9A -6.3(10) . . . . ?
C61 C59 C60 O10A 167.3(7) . . . . ?
C61 C59 C58 C57 -0.8(18) . . . . ?
C62 C56 C57 C58 0.7(17) . . . . ?
C89 C88 C94 C93 10(3) . . . . ?
C90 C91 C92 O13A -160.4(12) . . . . ?
C90 C91 C92 O14A -13.8(15) . . . . ?
C90 C91 C93 C94 1(3) . . . . ?
C93 C91 C92 O13A 19.1(17) . . . . ?
C93 C91 C92 O14A 165.7(15) . . . . ?
C93 C91 C90 C89 1(2) . . . . ?
C94 C88 C89 C90 -8(3) . . . . ?
C113 C114 C115 C116 -178.2(12) . . . . ?
C113 C114 C115 C117 -5(2) . . . . ?
C114 C113 C112 C109 -172.8(14) . . . . ?
C114 C113 C112 C118 11(2) . . . . ?
C117 C118 C112 C109 171.7(16) . . . . ?
C117 C118 C112 C113 -12(3) . . . . ?
C118 C117 C115 C116 177.6(15) . . . . ?
C118 C117 C115 C114 4(2) . . . . ?
C131 C130 C136 C135 -8(3) . . . . ?
C132 C133 C134 O17A 149.8(10) . . . . ?
C132 C133 C134 O18A -29.7(11) . . . . ?
C132 C133 C135 C136 26(2) . . . . ?
C135 C133 C134 O17A -4.4(13) . . . . ?
C135 C133 C134 O18A 176.1(12) . . . . ?
C135 C133 C132 C131 -20(2) . . . . ?
C136 C130 C131 C132 14(2) . . . . ?
C143 C142 C147 C146 1(2) . . . . ?
C144 C145 C152 C153 -137.7(13) . . . . ?
C144 C145 C152 C157 42.9(15) . . . . ?
C144 C145 C146 C147 10(2) . . . . ?
C146 C145 C152 C153 50.0(15) . . . . ?
C146 C145 C152 C157 -129.3(12) . . . . ?
C146 C145 C144 C143 -5(2) . . . . ?
C147 C142 C143 C144 4(2) . . . . ?
C201 C200 C206 C205 20(3) . . . . ?
C202 C203 C204 O25A -151.8(15) . . . . ?
C202 C203 C204 O26A 8.1(17) . . . . ?
C202 C203 C205 C206 -12(3) . . . . ?
C205 C203 C204 O25A 11.5(14) . . . . ?
C205 C203 C204 O26A 171.5(11) . . . . ?
C205 C203 C202 C201 12(3) . . . . ?
C206 C200 C201 C202 -21(3) . . . . ?
Zn1B O2 Zn2B O7B -111.9(9) . . . 1_565 ?
Zn1B O2 Zn2B O11B 139.1(5) . . . 1_655 ?
Zn1B O2 Zn2B O17B 13.7(4) . . . . ?
Zn2B O2 Zn1B O3B -123.4(9) . . . . ?
Zn2B O2 Zn1B O18B -16.7(5) . . . . ?
Zn2B O2 Zn1B O24B 109.0(7) . . . 1_564 ?
Zn3B O2 Zn1B O3B 13.7(10) . . . . ?
Zn3B O2 Zn1B O18B 120.3(4) . . . . ?
Zn3B O2 Zn1B O24B -113.9(7) . . . 1_564 ?
Zn3B O2 Zn2B O7B 112.4(8) . . . 1_565 ?
Zn3B O2 Zn2B O11B 3.4(5) . . . 1_655 ?
Zn3B O2 Zn2B O17B -122.0(3) . . . . ?
Zn4B O2 Zn1B O3B 117.6(9) . . . . ?
Zn4B O2 Zn1B O18B -135.7(4) . . . . ?
Zn4B O2 Zn1B O24B -10.0(7) . . . 1_564 ?
Zn4B O2 Zn2B O7B 4.8(9) . . . 1_565 ?
Zn4B O2 Zn2B O11B -104.1(5) . . . 1_655 ?
Zn4B O2 Zn2B O17B 130.4(3) . . . . ?
Zn5B O1 Zn6B O10B 110.2(3) . . . 1_556 ?
Zn5B O1 Zn6B O13B -120.9(3) . . . 1_655 ?
Zn5B O1 Zn6B O15B -6.5(3) . . . . ?
Zn5B O1 Zn7B O6B 9.0(4) . . . . ?
Zn5B O1 Zn7B O14B 122.9(3) . . . 1_655 ?
Zn5B O1 Zn7B O19B -109.2(4) . . . 1_655 ?
Zn6B O1 Zn7B O6B -125.2(4) . . . . ?
Zn6B O1 Zn7B O14B -11.3(4) . . . 1_655 ?
Zn6B O1 Zn7B O19B 116.6(4) . . . 1_655 ?
Zn7B O1 Zn6B O10B -115.1(3) . . . 1_556 ?
Zn7B O1 Zn6B O13B 13.8(3) . . . 1_655 ?
Zn7B O1 Zn6B O15B 128.1(3) . . . . ?
Zn8B O1 Zn6B O10B 1.4(4) . . . 1_556 ?
Zn8B O1 Zn6B O13B 130.3(3) . . . 1_655 ?
Zn8B O1 Zn6B O15B -115.3(2) . . . . ?
Zn8B O1 Zn7B O6B 119.1(3) . . . . ?
Zn8B O1 Zn7B O14B -127.0(3) . . . 1_655 ?
Zn8B O1 Zn7B O19B 0.9(5) . . . 1_655 ?
O3 C190 O24B Zn1B -9(3) . . . 1_546 ?
O3B C1 C2 C3 -77(2) . . . . ?
O3B C1 C2 C7 99(2) . . . . ?
O3B C1 O4B Zn3B 0(3) . . . . ?
O4B C1 C2 C3 105.2(15) . . . . ?
O4B C1 C2 C7 -79.3(15) . . . . ?
O4B C1 O3B Zn1B -5(4) . . . . ?
O5B C26 O6B Zn7B 5.2(13) . . . . ?
O5B Zn5B O16B C116 -121.0(7) . . . . ?
O6B C26 O5B Zn5B -27.8(10) . . . . ?
O7B C46 O8B Zn4B -11(2) . . . 1_545 ?
O8B C46 O7B Zn2B 11(2) . . . 1_545 ?
O9B C60 O10B Zn6B -34.2(10) . . . 1_554 ?
O9B Zn8B O26B C204 98.7(7) 1_556 . . . ?
O10B C60 O9B Zn8B 6.0(17) . . . 1_554 ?
O11B C67 C68 C69 -44.4(14) . . . . ?
O11B C67 C68 C73 150.0(12) . . . . ?
O11B C67 O12B Zn3B 13.3(13) . . . 1_455 ?
O12B C67 C68 C69 131.1(9) . . . . ?
O12B C67 C68 C73 -34.4(12) . . . . ?
O12B C67 O11B Zn2B 38(2) . . . 1_455 ?
O13B C92 O14B Zn7B 7.8(11) . . . 1_455 ?
O14B C92 O13B Zn6B -1.6(11) . . . 1_455 ?
O15B C116 O16B Zn5B 0.6(9) . . . . ?
O15B C116 C115 C121 172.5(7) . . . . ?
O15B C116 C115 C120 -5.3(9) . . . . ?
O16B C116 O15B Zn6B 8.9(7) . . . . ?
O16B C116 C115 C121 -9.8(9) . . . . ?
O16B C116 C115 C120 172.4(7) . . . . ?
O17B C134 O18B Zn1B -58.4(13) . . . . ?
O18B C134 O17B Zn2B 48.6(7) . . . . ?
O18B Zn1B O3B C1 -110(3) . . . . ?
O19B C141 C142 C151 2.0(10) . . . . ?
O19B C141 C142 C148 177.2(8) . . . . ?
O19B C141 O20B Zn8B -28.2(16) . . . 1_455 ?
O20B C141 C142 C151 164.8(9) . . . . ?
O20B C141 C142 C148 -20.1(9) . . . . ?
O20B C141 O19B Zn7B 23.9(12) . . . 1_455 ?
O20B Zn8B O26B C204 -133.4(9) 1_655 . . . ?
O21B C170 O22B Zn3B 48.3(9) . . . 1_446 ?
O22B C170 O21B Zn4B -77.7(10) . . . 1_446 ?
O24B C190 O3 Zn4B 45(5) . . . 1_546 ?
O24B Zn1B O3B C1 131(3) 1_564 . . . ?
O25B C204 O26B Zn8B 48.5(17) . . . . ?
O25B Zn5B O16B C116 122.9(7) . . . . ?
O26B C204 O25B Zn5B -36.7(15) . . . . ?
C121 C115 C120 C119 0.0 . . . . ?
C115 C116 O15A Zn5A 159.4(11) . . . . ?
C115 C116 O16A Zn6A 179.8(5) . . . . ?
C115 C116 O15B Zn6B -173.3(5) . . . . ?
C115 C116 O16B Zn5B -177.2(6) . . . . ?
C115 C117 C118 C112 4(3) . . . . ?
C115 C121 C122 C112 0.0 . . . . ?
C115 C120 C119 C112 0.0 . . . . ?
C120 C119 C112 C109 -177.5(8) . . . . ?
C120 C119 C112 C122 0.0 . . . . ?
C119 C112 C122 C121 0.0 . . . . ?
C112 C109 C110 C111 -177.8(10) . . . . ?
C112 C113 C114 C115 -2(3) . . . . ?
C122 C121 C115 C116 -177.9(7) . . . . ?
C122 C121 C115 C120 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7
_database_code_depnum_ccdc_archive 'CCDC 2042909'
loop_
_audit_author_name
_audit_author_address
'Stuart Batten'
;Monash University
Australia
;
_audit_update_record             
;
2020-11-06 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;
_audit_creation_date             2020-09-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H36 N2 O10 Zn3, 2(C3 H7 N O)'
_chemical_formula_sum            'C44 H50 N4 O12 Zn3'
_chemical_formula_weight         1022.99
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   6.1960(12)
_cell_length_b                   14.364(3)
_cell_length_c                   15.756(3)
_cell_angle_alpha                79.97(3)
_cell_angle_beta                 79.48(3)
_cell_angle_gamma                80.88(3)
_cell_volume                     1346.0(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5374
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.372
_cell_measurement_theta_min      1.452
_shelx_estimated_absorpt_T_max   0.874
_shelx_estimated_absorpt_T_min   0.770
_exptl_absorpt_coefficient_mu    1.381
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.4346
_exptl_transmission_factor_min   0.2220
_diffrn_reflns_av_R_equivalents  0.1473
_diffrn_reflns_av_unetI/netI     0.0756
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33383
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.452
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Dectris Eiger 16M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4292
_reflns_number_total             5374
_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       'XDS (Kabsch, 1993)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.038
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         5374
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0846
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1854P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2479
_refine_ls_wR_factor_ref         0.2613
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 O5-H5
 0.85 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C9(H9)
3.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C14(H14), C15(H15), C18(H18), C19(H19),
 C20(H20)
3.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.000000 0.000000 0.500000 0.0397(3) Uani 1 2 d S . P A .
O1 O 0.1687(5) 0.9704(2) 0.3766(2) 0.0491(8) Uani 1 1 d . . . . .
O2 O 0.4563(5) 0.8548(3) 0.3833(2) 0.0556(9) Uani 1 1 d . . . . .
O3 O -0.0037(5) 0.1468(2) 0.4572(2) 0.0489(7) Uani 1 1 d . . . . .
O4 O 0.3197(6) 0.1997(2) 0.4516(3) 0.0622(10) Uani 1 1 d . . . . .
O5 O 0.2971(5) -0.0179(2) 0.5489(2) 0.0450(7) Uani 1 1 d D . . . .
N1 N -0.0095(6) 0.5917(3) 0.1508(3) 0.0488(9) Uani 1 1 d . . . . .
C1 C 0.1227(7) 0.2077(3) 0.4356(3) 0.0473(10) Uani 1 1 d . . . . .
C2 C 0.0462(8) 0.3000(3) 0.3811(3) 0.0509(11) Uani 1 1 d . . . . .
C3 C 0.1868(11) 0.3707(5) 0.3532(6) 0.099(3) Uani 1 1 d . . . . .
H3 H 0.330646 0.359939 0.368825 0.119 Uiso 1 1 calc R U . . .
C4 C 0.1195(11) 0.4550(5) 0.3036(6) 0.096(3) Uani 1 1 d . . . . .
H4 H 0.219246 0.500949 0.283645 0.116 Uiso 1 1 calc R U . . .
C5 C -0.0892(8) 0.4738(3) 0.2827(3) 0.0508(11) Uani 1 1 d . . . . .
C6 C -0.2256(8) 0.4050(4) 0.3094(4) 0.0629(14) Uani 1 1 d . . . . .
H6 H -0.369922 0.416822 0.294159 0.076 Uiso 1 1 calc R U . . .
C7 C -0.1606(9) 0.3187(4) 0.3580(4) 0.0619(13) Uani 1 1 d . . . . .
H7 H -0.259754 0.272281 0.375447 0.074 Uiso 1 1 calc R U . . .
C8 C -0.1638(8) 0.5698(4) 0.2316(3) 0.0532(12) Uani 1 1 d . . . . .
H8A H -0.312531 0.569235 0.217188 0.064 Uiso 1 1 calc R U . . .
H8B H -0.175053 0.620299 0.268246 0.064 Uiso 1 1 calc R U . . .
C9 C -0.0149(8) 0.5291(3) 0.0861(3) 0.0496(11) Uani 1 1 d . . . . .
H9 H -0.036353 0.464738 0.120151 0.060 Uiso 1 1 calc R U . . .
C10 C 0.2047(8) 0.5166(4) 0.0273(4) 0.0595(13) Uani 1 1 d . . . . .
H10A H 0.323915 0.495064 0.063178 0.071 Uiso 1 1 calc R U . . .
H10B H 0.233780 0.578556 -0.008385 0.071 Uiso 1 1 calc R U . . .
C11 C -0.2065(8) 0.5579(4) 0.0339(4) 0.0549(12) Uani 1 1 d . . . . .
H11A H -0.192954 0.621425 -0.001400 0.066 Uiso 1 1 calc R U . . .
H11B H -0.348648 0.562217 0.074529 0.066 Uiso 1 1 calc R U . . .
C12 C -0.0317(9) 0.6941(3) 0.1177(4) 0.0529(11) Uani 1 1 d . . . . .
H12A H -0.189205 0.718122 0.114205 0.064 Uiso 1 1 calc R U . . .
H12B H 0.053898 0.704943 0.058112 0.064 Uiso 1 1 calc R U . . .
C13 C 0.0520(8) 0.7489(3) 0.1770(3) 0.0487(10) Uani 1 1 d . . . . .
C14 C 0.2543(9) 0.7176(4) 0.2046(4) 0.0611(13) Uani 1 1 d . . . . .
H14 H 0.342836 0.662843 0.184722 0.073 Uiso 1 1 calc R U . . .
C15 C 0.3301(8) 0.7649(4) 0.2608(4) 0.0555(12) Uani 1 1 d . . . . .
H15 H 0.469146 0.742041 0.279272 0.067 Uiso 1 1 calc R U . . .
C16 C 0.2032(8) 0.8460(4) 0.2906(3) 0.0511(11) Uani 1 1 d . . . . .
C17 C 0.2794(7) 0.8938(3) 0.3543(3) 0.0486(11) Uani 1 1 d . . . . .
C18 C 0.0012(8) 0.8783(4) 0.2636(4) 0.0556(12) Uani 1 1 d . . . . .
H18 H -0.086529 0.933344 0.283237 0.067 Uiso 1 1 calc R U . . .
C19 C -0.0747(8) 0.8294(4) 0.2068(3) 0.0551(12) Uani 1 1 d . . . . .
H19 H -0.214197 0.851682 0.188638 0.066 Uiso 1 1 calc R U . . .
Zn2 Zn 0.46157(8) 0.09435(3) 0.52328(3) 0.0448(3) Uani 1 1 d . . . A 1
O6 O 0.3008(7) -0.1148(3) 0.7188(3) 0.0736(11) Uani 1 1 d . . . . .
N2 N 0.5670(9) -0.1955(4) 0.7975(4) 0.0816(15) Uani 1 1 d . . . . .
C20 C 0.4907(11) -0.1279(5) 0.7358(4) 0.0744(16) Uani 1 1 d . . . . .
H20 H 0.591283 -0.086652 0.702690 0.089 Uiso 1 1 calc R U . . .
C21 C 0.4350(16) -0.2658(7) 0.8492(6) 0.113(3) Uani 1 1 d . . . . .
H21A H 0.393364 -0.251505 0.909112 0.170 Uiso 1 1 calc R U . . .
H21B H 0.520893 -0.329283 0.849762 0.170 Uiso 1 1 calc R U . . .
H21C H 0.300961 -0.264264 0.823953 0.170 Uiso 1 1 calc R U . . .
C22 C 0.7975(13) -0.2043(8) 0.8142(6) 0.102(3) Uani 1 1 d . . . . .
H22A H 0.874104 -0.154844 0.774774 0.153 Uiso 1 1 calc R U . . .
H22B H 0.874813 -0.267303 0.804020 0.153 Uiso 1 1 calc R U . . .
H22C H 0.796124 -0.196365 0.874846 0.153 Uiso 1 1 calc R U . . .
H5 H 0.253(19) -0.036(9) 0.603(2) 0.153 Uiso 1 1 d D 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 O1 2.112(3) 2_566 ?
Zn1 O1 2.112(3) 1_545 ?
Zn1 O3 2.096(3) . ?
Zn1 O3 2.096(3) 2_556 ?
Zn1 O5 2.085(3) 2_556 ?
Zn1 O5 2.085(3) . ?
O1 C17 1.270(6) . ?
O2 C17 1.274(6) . ?
O2 Zn2 1.930(3) 2_666 ?
O3 C1 1.230(6) . ?
O4 C1 1.274(5) . ?
O4 Zn2 1.920(3) . ?
O5 Zn2 2.008(3) 2_656 ?
O5 Zn2 1.986(3) . ?
O5 H5 0.85(2) . ?
N1 C8 1.464(7) . ?
N1 C9 1.481(6) . ?
N1 C12 1.466(6) . ?
C1 C2 1.507(7) . ?
C2 C3 1.403(8) . ?
C2 C7 1.369(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.371(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.367(8) . ?
C5 C6 1.363(7) . ?
C5 C8 1.520(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.382(8) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9 1.0000 . ?
C9 C10 1.504(7) . ?
C9 C11 1.528(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.558(6) 2_565 ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.525(6) . ?
C13 C14 1.384(7) . ?
C13 C19 1.393(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.400(7) . ?
C16 C17 1.489(6) . ?
C16 C18 1.379(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.413(7) . ?
C19 H19 0.9500 . ?
O6 C20 1.233(8) . ?
N2 C20 1.344(9) . ?
N2 C21 1.444(10) . ?
N2 C22 1.481(9) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
O1 Zn1 O1 180.0 1_545 2_566 ?
O3 Zn1 O1 90.54(13) . 1_545 ?
O3 Zn1 O1 89.46(13) . 2_566 ?
O3 Zn1 O1 90.54(13) 2_556 2_566 ?
O3 Zn1 O1 89.46(13) 2_556 1_545 ?
O3 Zn1 O3 180.0 . 2_556 ?
O5 Zn1 O1 91.41(12) 2_556 2_566 ?
O5 Zn1 O1 91.41(12) . 1_545 ?
O5 Zn1 O1 88.59(12) . 2_566 ?
O5 Zn1 O1 88.59(12) 2_556 1_545 ?
O5 Zn1 O3 95.31(12) 2_556 2_556 ?
O5 Zn1 O3 84.69(12) 2_556 . ?
O5 Zn1 O3 84.69(12) . 2_556 ?
O5 Zn1 O3 95.31(12) . . ?
O5 Zn1 O5 180.0 . 2_556 ?
C17 O1 Zn1 130.1(3) . 1_565 ?
C17 O2 Zn2 118.1(3) . 2_666 ?
C1 O3 Zn1 140.7(3) . . ?
C1 O4 Zn2 125.6(3) . . ?
Zn1 O5 H5 101(8) . . ?
Zn2 O5 Zn1 116.09(16) . . ?
Zn2 O5 Zn1 111.11(14) 2_656 . ?
Zn2 O5 Zn2 92.09(13) . 2_656 ?
Zn2 O5 H5 123(9) 2_656 . ?
Zn2 O5 H5 115(8) . . ?
C8 N1 C9 112.1(4) . . ?
C8 N1 C12 111.8(4) . . ?
C12 N1 C9 115.2(4) . . ?
O3 C1 O4 126.4(4) . . ?
O3 C1 C2 118.2(4) . . ?
O4 C1 C2 115.3(4) . . ?
C3 C2 C1 120.2(4) . . ?
C7 C2 C1 122.1(4) . . ?
C7 C2 C3 117.7(5) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.9(5) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(5) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C8 119.9(5) . . ?
C6 C5 C4 118.2(5) . . ?
C6 C5 C8 121.9(4) . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 122.1(5) . . ?
C7 C6 H6 119.0 . . ?
C2 C7 C6 120.2(5) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
N1 C8 C5 111.6(4) . . ?
N1 C8 H8A 109.3 . . ?
N1 C8 H8B 109.3 . . ?
C5 C8 H8A 109.3 . . ?
C5 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
N1 C9 H9 106.2 . . ?
N1 C9 C10 110.9(3) . . ?
N1 C9 C11 114.9(4) . . ?
C10 C9 H9 106.2 . . ?
C10 C9 C11 111.7(4) . . ?
C11 C9 H9 106.2 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 C11 110.7(4) . 2_565 ?
H10A C10 H10B 108.1 . . ?
C11 C10 H10A 109.5 2_565 . ?
C11 C10 H10B 109.5 2_565 . ?
C9 C11 C10 110.4(4) . 2_565 ?
C9 C11 H11A 109.6 . . ?
C9 C11 H11B 109.6 . . ?
C10 C11 H11A 109.6 2_565 . ?
C10 C11 H11B 109.6 2_565 . ?
H11A C11 H11B 108.1 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
N1 C12 C13 110.9(4) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C14 C13 C12 120.2(4) . . ?
C14 C13 C19 118.5(4) . . ?
C19 C13 C12 121.2(4) . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.0(5) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.5(4) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C17 120.4(4) . . ?
C18 C16 C15 119.2(4) . . ?
C18 C16 C17 120.3(4) . . ?
O1 C17 O2 123.3(4) . . ?
O1 C17 C16 119.5(4) . . ?
O2 C17 C16 117.2(4) . . ?
C16 C18 H18 120.1 . . ?
C16 C18 C19 119.8(4) . . ?
C19 C18 H18 120.1 . . ?
C13 C19 C18 121.0(4) . . ?
C13 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
O2 Zn2 O5 120.52(15) 2_666 . ?
O2 Zn2 O5 117.04(13) 2_666 2_656 ?
O4 Zn2 O2 106.98(16) . 2_666 ?
O4 Zn2 O5 111.12(16) . 2_656 ?
O4 Zn2 O5 112.38(13) . . ?
O5 Zn2 O5 87.91(13) . 2_656 ?
C20 N2 C21 122.9(6) . . ?
C20 N2 C22 121.3(6) . . ?
C21 N2 C22 115.8(7) . . ?
O6 C20 N2 125.4(7) . . ?
O6 C20 H20 117.3 . . ?
N2 C20 H20 117.3 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
Zn1 O1 C17 O2 -63.5(6) 1_565 . . . ?
Zn1 O1 C17 C16 117.1(4) 1_565 . . . ?
Zn1 O3 C1 O4 -17.1(9) . . . . ?
Zn1 O3 C1 C2 159.7(4) . . . . ?
O3 C1 C2 C3 -178.5(6) . . . . ?
O3 C1 C2 C7 2.4(8) . . . . ?
O4 C1 C2 C3 -1.3(8) . . . . ?
O4 C1 C2 C7 179.5(5) . . . . ?
N1 C9 C10 C11 173.8(4) . . . 2_565 ?
N1 C9 C11 C10 -176.2(4) . . . 2_565 ?
N1 C12 C13 C14 47.7(7) . . . . ?
N1 C12 C13 C19 -130.4(5) . . . . ?
C1 C2 C3 C4 -179.9(8) . . . . ?
C1 C2 C7 C6 178.7(5) . . . . ?
C2 C3 C4 C5 2.3(15) . . . . ?
C3 C2 C7 C6 -0.5(10) . . . . ?
C3 C4 C5 C6 -2.5(13) . . . . ?
C3 C4 C5 C8 176.9(8) . . . . ?
C4 C5 C6 C7 1.3(10) . . . . ?
C4 C5 C8 N1 53.6(7) . . . . ?
C5 C6 C7 C2 0.2(10) . . . . ?
C6 C5 C8 N1 -127.0(5) . . . . ?
C7 C2 C3 C4 -0.8(13) . . . . ?
C8 N1 C9 C10 -151.8(4) . . . . ?
C8 N1 C9 C11 80.3(5) . . . . ?
C8 N1 C12 C13 69.6(5) . . . . ?
C8 C5 C6 C7 -178.1(6) . . . . ?
C9 N1 C8 C5 69.3(5) . . . . ?
C9 N1 C12 C13 -160.9(4) . . . . ?
C10 C9 C11 C10 56.3(6) . . . 2_565 ?
C11 C9 C10 C11 -56.5(6) . . . 2_565 ?
C12 N1 C8 C5 -159.5(4) . . . . ?
C12 N1 C9 C10 78.8(5) . . . . ?
C12 N1 C9 C11 -49.1(6) . . . . ?
C12 C13 C14 C15 -178.0(5) . . . . ?
C12 C13 C19 C18 178.3(5) . . . . ?
C13 C14 C15 C16 -0.4(9) . . . . ?
C14 C13 C19 C18 0.2(8) . . . . ?
C14 C15 C16 C17 176.9(5) . . . . ?
C14 C15 C16 C18 0.2(8) . . . . ?
C15 C16 C17 O1 175.9(5) . . . . ?
C15 C16 C17 O2 -3.6(7) . . . . ?
C15 C16 C18 C19 0.1(8) . . . . ?
C16 C18 C19 C13 -0.3(8) . . . . ?
C17 C16 C18 C19 -176.6(5) . . . . ?
C18 C16 C17 O1 -7.4(8) . . . . ?
C18 C16 C17 O2 173.1(5) . . . . ?
C19 C13 C14 C15 0.1(8) . . . . ?
Zn2 O2 C17 O1 8.3(7) 2_666 . . . ?
Zn2 O2 C17 C16 -172.2(3) 2_666 . . . ?
Zn2 O4 C1 O3 -6.2(8) . . . . ?
Zn2 O4 C1 C2 176.9(3) . . . . ?
C21 N2 C20 O6 3.3(12) . . . . ?
C22 N2 C20 O6 -178.8(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_10
_database_code_depnum_ccdc_archive 'CCDC 2042912'
loop_
_audit_author_name
_audit_author_address
'Stuart Batten'
;Monash University
Australia
;
_audit_update_record             
;
2020-11-06 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;
_audit_creation_date             2020-04-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H24 Cu N2 O5'
_chemical_formula_sum            'C22 H24 Cu N2 O5'
_chemical_formula_weight         459.97
_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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.386(3)
_cell_length_b                   11.425(2)
_cell_length_c                   26.726(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.53(3)
_cell_angle_gamma                90
_cell_volume                     4919.1(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2122
_cell_measurement_temperature    100
_cell_measurement_theta_max      19.590
_cell_measurement_theta_min      1.550
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.838
_exptl_absorpt_coefficient_mu    0.919
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_min   0.2035
_exptl_transmission_factor_max   0.4348
_diffrn_reflns_av_R_equivalents  0.3396
_diffrn_reflns_av_unetI/netI     0.2000
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13109
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        19.590
_diffrn_reflns_theta_max         19.590
_diffrn_reflns_theta_min         1.550
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_radiation_wavelength     0.710877
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'MX2 Beamline Australian Synchrotron'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_measurement_device_type  'Dectris Eiger 16M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1294
_reflns_number_total             2122
_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_data_collection       'AS QEGUI'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.619
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         2122
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1717
_refine_ls_R_factor_gt           0.1425
_refine_ls_restrained_S_all      1.135
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3401
_refine_ls_wR_factor_ref         0.3730
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C4(H4A,H4B), C12(H12A,H12B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C9(H9), C10(H10), C14(H14), C15(H15), C17(H17), C18(H18),
 C20(H20)
2.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.49915(11) 0.60806(17) 0.48207(7) 0.0544(12) Uani 1 1 d . . . . .
O1 O 0.4314(6) 0.4551(9) 0.9212(4) 0.054(3) Uani 1 1 d . . . . .
O2 O 0.4313(7) 0.6394(10) 0.9506(4) 0.075(4) Uani 1 1 d . . . . .
O3 O 0.4023(7) 0.4425(11) 0.5436(4) 0.075(4) Uani 1 1 d . . . . .
O4 O 0.4027(7) 0.6262(11) 0.5141(5) 0.078(4) Uani 1 1 d . . . . .
O5 O 0.5122(7) 0.7901(11) 0.4598(4) 0.072(4) Uani 1 1 d . . . . .
N1 N 0.1469(7) 0.6505(11) 0.7054(5) 0.055(4) Uani 1 1 d . . . . .
H1 H 0.167934 0.568203 0.706600 0.066 Uiso 1 1 calc R U . . .
N2 N 0.5990(10) 0.9329(18) 0.4409(9) 0.128(7) Uani 1 1 d . . . . .
C1 C 0.0301(10) 0.7625(13) 0.7309(7) 0.072(5) Uani 1 1 d . . . . .
H1A H -0.002011 0.764859 0.695748 0.086 Uiso 1 1 calc R U . . .
H1B H 0.065537 0.833271 0.736224 0.086 Uiso 1 1 calc R U . . .
C2 C 0.0849(10) 0.6530(13) 0.7378(6) 0.058(4) Uani 1 1 d . . . . .
C3 C 0.0325(10) 0.5456(14) 0.7311(6) 0.071(5) Uani 1 1 d . . . . .
H3A H 0.068464 0.475627 0.737670 0.086 Uiso 1 1 calc R U . . .
H3B H 0.002164 0.541409 0.695528 0.086 Uiso 1 1 calc R U . . .
C4 C 0.2175(11) 0.7221(16) 0.7243(6) 0.069(5) Uani 1 1 d . . . . .
H4A H 0.197980 0.802348 0.729749 0.082 Uiso 1 1 calc R U . . .
H4B H 0.252941 0.726600 0.698132 0.082 Uiso 1 1 calc R U . . .
C5 C 0.2683(10) 0.6804(17) 0.7722(7) 0.064(5) Uani 1 1 d . . . . .
C6 C 0.2861(15) 0.5662(19) 0.7831(8) 0.110(8) Uani 1 1 d . . . . .
H6 H 0.266760 0.509897 0.757528 0.133 Uiso 1 1 calc R U . . .
C7 C 0.3296(14) 0.5272(17) 0.8278(8) 0.106(8) Uani 1 1 d . . . . .
H7 H 0.337094 0.445271 0.832684 0.128 Uiso 1 1 calc R U . . .
C8 C 0.3639(10) 0.6026(14) 0.8674(7) 0.057(5) Uani 1 1 d . . . . .
C9 C 0.350(2) 0.7179(18) 0.8566(11) 0.176(14) Uani 1 1 d . . . . .
H9 H 0.371394 0.775110 0.881430 0.212 Uiso 1 1 calc R U . . .
C10 C 0.3036(18) 0.755(2) 0.8070(10) 0.149(12) Uani 1 1 d . . . . .
H10 H 0.298517 0.836407 0.799749 0.179 Uiso 1 1 calc R U . . .
C11 C 0.4126(9) 0.5595(17) 0.9161(6) 0.053(4) Uani 1 1 d . . . . .
C12 C 0.1143(10) 0.6757(15) 0.6506(5) 0.067(5) Uani 1 1 d . . . . .
H12A H 0.101004 0.759981 0.645970 0.080 Uiso 1 1 calc R U . . .
H12B H 0.062905 0.630296 0.638838 0.080 Uiso 1 1 calc R U . . .
C13 C 0.1807(9) 0.6415(15) 0.6198(6) 0.057(4) Uani 1 1 d . . . . .
C14 C 0.2112(10) 0.7217(17) 0.5892(6) 0.074(5) Uani 1 1 d . . . . .
H14 H 0.188936 0.798717 0.586336 0.088 Uiso 1 1 calc R U . . .
C15 C 0.2728(10) 0.6929(15) 0.5628(6) 0.064(5) Uani 1 1 d . . . . .
H15 H 0.295282 0.749873 0.543218 0.077 Uiso 1 1 calc R U . . .
C16 C 0.3014(10) 0.5786(17) 0.5654(6) 0.064(5) Uani 1 1 d . . . . .
C17 C 0.2693(12) 0.4940(16) 0.5932(8) 0.094(7) Uani 1 1 d . . . . .
H17 H 0.287247 0.414989 0.592948 0.113 Uiso 1 1 calc R U . . .
C18 C 0.2101(12) 0.5275(18) 0.6215(7) 0.095(7) Uani 1 1 d . . . . .
H18 H 0.189519 0.471563 0.642362 0.114 Uiso 1 1 calc R U . . .
C19 C 0.3748(9) 0.5472(17) 0.5390(6) 0.059(5) Uani 1 1 d . . . . .
C20 C 0.5761(18) 0.8190(17) 0.4522(11) 0.121(9) Uani 1 1 d . . . . .
H20 H 0.617348 0.760016 0.453767 0.145 Uiso 1 1 calc R U . . .
C21 C 0.5405(13) 1.0278(17) 0.4403(11) 0.128(9) Uani 1 1 d . . . . .
H21A H 0.528570 1.062549 0.406221 0.192 Uiso 1 1 calc R U . . .
H21B H 0.564255 1.087416 0.465082 0.192 Uiso 1 1 calc R U . . .
H21C H 0.488973 0.997707 0.449191 0.192 Uiso 1 1 calc R U . . .
C22 C 0.6813(15) 0.974(2) 0.4282(16) 0.23(2) Uani 1 1 d . . . . .
H22A H 0.723683 0.974791 0.459195 0.340 Uiso 1 1 calc R U . . .
H22B H 0.674740 1.053001 0.413744 0.340 Uiso 1 1 calc R U . . .
H22C H 0.698367 0.920426 0.403325 0.340 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
Cu1 Cu1 2.647(4) 5_666 ?
Cu1 O1 1.934(10) 6_565 ?
Cu1 O2 1.978(10) 2_656 ?
Cu1 O3 1.953(10) 5_666 ?
Cu1 O4 1.942(11) . ?
Cu1 O5 2.184(12) . ?
O1 C11 1.233(18) . ?
O2 C11 1.295(18) . ?
O3 C19 1.277(19) . ?
O4 C19 1.255(18) . ?
O5 C20 1.15(3) . ?
N1 H1 1.0000 . ?
N1 C2 1.450(18) . ?
N1 C4 1.432(19) . ?
N1 C12 1.491(18) . ?
N2 C20 1.40(2) . ?
N2 C21 1.44(2) . ?
N2 C22 1.52(3) . ?
C1 C1 1.54(3) 2_556 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.53(2) . ?
C2 C3 1.49(2) . ?
C3 C3 1.60(3) 2_556 ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.47(2) . ?
C5 C6 1.36(2) . ?
C5 C10 1.32(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.35(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.40(2) . ?
C8 C9 1.36(3) . ?
C8 C11 1.48(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.47(3) . ?
C10 H10 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.53(2) . ?
C13 C14 1.38(2) . ?
C13 C18 1.39(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.37(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.38(2) . ?
C16 C17 1.38(2) . ?
C16 C19 1.55(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.39(2) . ?
C18 H18 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
O1 Cu1 Cu1 85.6(3) 6_565 5_666 ?
O1 Cu1 O2 168.3(4) 6_565 2_656 ?
O1 Cu1 O3 88.8(5) 6_565 5_666 ?
O1 Cu1 O4 91.2(5) 6_565 . ?
O1 Cu1 O5 101.3(4) 6_565 . ?
O2 Cu1 Cu1 82.7(4) 2_656 5_666 ?
O2 Cu1 O5 90.4(5) 2_656 . ?
O3 Cu1 Cu1 84.1(4) 5_666 5_666 ?
O3 Cu1 O2 89.8(5) 5_666 2_656 ?
O3 Cu1 O5 93.3(5) 5_666 . ?
O4 Cu1 Cu1 84.0(4) . 5_666 ?
O4 Cu1 O2 87.7(5) . 2_656 ?
O4 Cu1 O3 168.0(5) . 5_666 ?
O4 Cu1 O5 98.4(5) . . ?
O5 Cu1 Cu1 172.6(3) . 5_666 ?
C11 O1 Cu1 123.2(10) . 6_566 ?
C11 O2 Cu1 122.9(11) . 2_656 ?
C19 O3 Cu1 122.9(10) . 5_666 ?
C19 O4 Cu1 124.1(10) . . ?
C20 O5 Cu1 117.3(13) . . ?
C2 N1 H1 105.9 . . ?
C2 N1 C12 114.7(12) . . ?
C4 N1 H1 105.9 . . ?
C4 N1 C2 112.7(12) . . ?
C4 N1 C12 111.0(12) . . ?
C12 N1 H1 105.9 . . ?
C20 N2 C21 119.7(18) . . ?
C20 N2 C22 128(2) . . ?
C21 N2 C22 112.3(19) . . ?
C1 C1 H1A 109.5 2_556 . ?
C1 C1 H1B 109.5 2_556 . ?
H1A C1 H1B 108.1 . . ?
C2 C1 C1 110.7(11) . 2_556 ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
N1 C2 C1 113.8(12) . . ?
N1 C2 C3 111.3(12) . . ?
C3 C2 C1 110.2(14) . . ?
C2 C3 C3 111.2(10) . 2_556 ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
C3 C3 H3A 109.4 2_556 . ?
C3 C3 H3B 109.4 2_556 . ?
H3A C3 H3B 108.0 . . ?
N1 C4 H4A 108.6 . . ?
N1 C4 H4B 108.6 . . ?
N1 C4 C5 114.5(13) . . ?
H4A C4 H4B 107.6 . . ?
C5 C4 H4A 108.6 . . ?
C5 C4 H4B 108.6 . . ?
C6 C5 C4 124.3(17) . . ?
C10 C5 C4 120.7(18) . . ?
C10 C5 C6 114.9(19) . . ?
C5 C6 H6 117.8 . . ?
C7 C6 C5 124.4(19) . . ?
C7 C6 H6 117.8 . . ?
C6 C7 H7 118.7 . . ?
C6 C7 C8 122.6(18) . . ?
C8 C7 H7 118.7 . . ?
C7 C8 C11 122.4(16) . . ?
C9 C8 C7 114.2(18) . . ?
C9 C8 C11 123.3(19) . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 121(2) . . ?
C10 C9 H9 119.7 . . ?
C5 C10 C9 123(2) . . ?
C5 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
O1 C11 O2 125.5(15) . . ?
O1 C11 C8 120.2(16) . . ?
O2 C11 C8 114.3(16) . . ?
N1 C12 H12A 110.0 . . ?
N1 C12 H12B 110.0 . . ?
N1 C12 C13 108.5(12) . . ?
H12A C12 H12B 108.4 . . ?
C13 C12 H12A 110.0 . . ?
C13 C12 H12B 110.0 . . ?
C14 C13 C12 121.3(15) . . ?
C14 C13 C18 118.8(14) . . ?
C18 C13 C12 119.9(15) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.6(16) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 H15 120.9 . . ?
C14 C15 C16 118.2(15) . . ?
C16 C15 H15 120.9 . . ?
C15 C16 C19 118.6(17) . . ?
C17 C16 C15 122.0(14) . . ?
C17 C16 C19 119.3(16) . . ?
C16 C17 H17 120.9 . . ?
C16 C17 C18 118.2(17) . . ?
C18 C17 H17 120.9 . . ?
C13 C18 C17 120.9(16) . . ?
C13 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
O3 C19 C16 117.7(16) . . ?
O4 C19 O3 124.6(13) . . ?
O4 C19 C16 117.7(16) . . ?
O5 C20 N2 126(2) . . ?
O5 C20 H20 116.9 . . ?
N2 C20 H20 116.9 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
Cu1 O1 C11 O2 -4(2) 6_566 . . . ?
Cu1 O1 C11 C8 177.0(10) 6_566 . . . ?
Cu1 O2 C11 O1 4(2) 2_656 . . . ?
Cu1 O2 C11 C8 -176.7(9) 2_656 . . . ?
Cu1 O3 C19 O4 6(2) 5_666 . . . ?
Cu1 O3 C19 C16 -174.3(10) 5_666 . . . ?
Cu1 O4 C19 O3 -5(3) . . . . ?
Cu1 O4 C19 C16 175.6(10) . . . . ?
Cu1 O5 C20 N2 -176(2) . . . . ?
N1 C2 C3 C3 177.0(14) . . . 2_556 ?
N1 C4 C5 C6 40(2) . . . . ?
N1 C4 C5 C10 -144(2) . . . . ?
N1 C12 C13 C14 -123.0(16) . . . . ?
N1 C12 C13 C18 58(2) . . . . ?
C1 C1 C2 N1 -176.3(15) 2_556 . . . ?
C1 C1 C2 C3 58(2) 2_556 . . . ?
C1 C2 C3 C3 -56(2) . . . 2_556 ?
C2 N1 C4 C5 67.2(18) . . . . ?
C2 N1 C12 C13 -166.6(13) . . . . ?
C4 N1 C2 C1 79.0(17) . . . . ?
C4 N1 C2 C3 -155.7(14) . . . . ?
C4 N1 C12 C13 64.2(17) . . . . ?
C4 C5 C6 C7 -177(2) . . . . ?
C4 C5 C10 C9 176(2) . . . . ?
C5 C6 C7 C8 -3(4) . . . . ?
C6 C5 C10 C9 -7(4) . . . . ?
C6 C7 C8 C9 -1(4) . . . . ?
C6 C7 C8 C11 -179.0(19) . . . . ?
C7 C8 C9 C10 0(4) . . . . ?
C7 C8 C11 O1 7(2) . . . . ?
C7 C8 C11 O2 -172.2(16) . . . . ?
C8 C9 C10 C5 4(5) . . . . ?
C9 C8 C11 O1 -171(2) . . . . ?
C9 C8 C11 O2 10(3) . . . . ?
C10 C5 C6 C7 6(3) . . . . ?
C11 C8 C9 C10 178(2) . . . . ?
C12 N1 C2 C1 -49.4(19) . . . . ?
C12 N1 C2 C3 75.9(18) . . . . ?
C12 N1 C4 C5 -162.6(13) . . . . ?
C12 C13 C14 C15 177.7(15) . . . . ?
C12 C13 C18 C17 178.9(17) . . . . ?
C13 C14 C15 C16 3(3) . . . . ?
C14 C13 C18 C17 0(3) . . . . ?
C14 C15 C16 C17 1(3) . . . . ?
C14 C15 C16 C19 -175.8(15) . . . . ?
C15 C16 C17 C18 -4(3) . . . . ?
C15 C16 C19 O3 177.3(15) . . . . ?
C15 C16 C19 O4 -3(2) . . . . ?
C16 C17 C18 C13 3(3) . . . . ?
C17 C16 C19 O3 1(3) . . . . ?
C17 C16 C19 O4 -179.9(17) . . . . ?
C18 C13 C14 C15 -4(3) . . . . ?
C19 C16 C17 C18 172.5(16) . . . . ?
C21 N2 C20 O5 3(4) . . . . ?
C22 N2 C20 O5 -177(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8
_database_code_depnum_ccdc_archive 'CCDC 2042910'
loop_
_audit_author_name
_audit_author_address
'Stuart Batten'
;Monash University
Australia
;
_audit_update_record             
;
2020-11-06 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;
_audit_creation_date             2020-04-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H43 N2 O9 Zn2, C3 H7 N O, C2 H8 N'
_chemical_formula_sum            'C51 H58 N4 O10 Zn2'
_chemical_formula_weight         1011.70
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   37.413(8)
_cell_length_b                   12.588(3)
_cell_length_c                   11.684(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.43(3)
_cell_angle_gamma                90
_cell_volume                     5352(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3260
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.966
_cell_measurement_theta_min      1.712
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.952
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   0.7464
_exptl_transmission_factor_min   0.3273
_diffrn_reflns_av_R_equivalents  0.1210
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            21480
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        21.966
_diffrn_reflns_theta_max         21.966
_diffrn_reflns_theta_min         1.712
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Dectris Eiger 16M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.710752
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2725
_reflns_number_total             3260
_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_data_collection       'AS QEGUI'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.907
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.286
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         3260
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0991
_refine_ls_restrained_S_all      1.286
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2857
_refine_ls_wR_factor_ref         0.2965
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-C24 \\sim N2-C24_$3
 with sigma of 0.005
3. Others
 Fixed Sof: H1(0.5) O7(0.5) O6(0.5) N3(0.5) C25(0.5) H25A(0.5) H25B(0.5)
 H25C(0.5) C26(0.5) H26A(0.5) H26C(0.5) H26B(0.5) C27(0.5) H27(0.5) N2(0.5)
 H2A(0.5) H2B(0.5)
4.a Ternary CH refined with riding coordinates:
 N1(H1), C11(H11)
4.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), N2(H2A,H2B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C16(H16), C17(H17), C19(H19),
 C20(H20), C21(H21), C22(H22), C27(H27)
4.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26C,H26B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.02265(2) 0.37218(7) 0.65779(7) 0.0764(6) Uani 1 1 d . . . . .
O1 O 0.48092(12) 0.7812(6) 0.5828(4) 0.1014(19) Uani 1 1 d . . . . .
O2 O 0.44601(11) 0.7855(4) 0.7162(4) 0.0769(14) Uani 1 1 d . . . . .
O4 O 0.05015(18) 0.3534(7) 0.5211(5) 0.115(2) Uani 1 1 d . . . . .
O5 O 0.05770(19) 0.4952(6) 0.6210(6) 0.120(2) Uani 1 1 d . . . . .
N1 N 0.23511(12) 0.6000(4) 0.1692(3) 0.0501(12) Uani 1 1 d . . . . .
H1 H 0.228615 0.638875 0.234190 0.060 Uiso 0.5 1 calc R U P . .
C1 C 0.45149(17) 0.7615(7) 0.6173(6) 0.081(2) Uani 1 1 d . . . . .
C2 C 0.42172(17) 0.7099(7) 0.5310(5) 0.079(2) Uani 1 1 d . . . . .
H2 H 0.426201 0.688570 0.459409 0.095 Uiso 1 1 calc R U . . .
C3 C 0.38923(16) 0.6929(5) 0.5505(5) 0.0615(16) Uani 1 1 d . . . . .
H3 H 0.386004 0.711529 0.624457 0.074 Uiso 1 1 calc R U . . .
C4 C 0.35696(16) 0.6470(5) 0.4671(5) 0.0566(15) Uani 1 1 d . . . . .
C5 C 0.32265(15) 0.6552(5) 0.4904(5) 0.0540(14) Uani 1 1 d . . . . .
H5 H 0.320050 0.687057 0.559878 0.065 Uiso 1 1 calc R U . . .
C6 C 0.29174(16) 0.6162(4) 0.4107(5) 0.0545(15) Uani 1 1 d . . . . .
H6 H 0.268687 0.624081 0.426800 0.065 Uiso 1 1 calc R U . . .
C7 C 0.29475(16) 0.5659(5) 0.3080(4) 0.0539(14) Uani 1 1 d . . . . .
C8 C 0.32915(19) 0.5580(6) 0.2856(5) 0.0699(18) Uani 1 1 d . . . . .
H8 H 0.331814 0.523971 0.217405 0.084 Uiso 1 1 calc R U . . .
C9 C 0.35998(18) 0.5995(6) 0.3622(6) 0.0702(18) Uani 1 1 d . . . . .
H9 H 0.382767 0.595624 0.343347 0.084 Uiso 1 1 calc R U . . .
C10 C 0.26217(15) 0.5197(5) 0.2232(4) 0.0563(15) Uani 1 1 d . . . . .
H10A H 0.270553 0.482409 0.161659 0.068 Uiso 1 1 calc R U . . .
H10B H 0.250391 0.468338 0.264215 0.068 Uiso 1 1 calc R U . . .
C11 C 0.24947(14) 0.6786(4) 0.1000(4) 0.0468(13) Uani 1 1 d . . . . .
H11 H 0.273018 0.702495 0.148946 0.056 Uiso 1 1 calc R U . . .
C12 C 0.22531(15) 0.7759(5) 0.0742(4) 0.0505(14) Uani 1 1 d . . . . .
H12A H 0.220967 0.803486 0.147314 0.061 Uiso 1 1 calc R U . . .
H12B H 0.201756 0.756131 0.024201 0.061 Uiso 1 1 calc R U . . .
C13 C 0.25744(17) 0.6382(4) -0.0141(5) 0.0536(15) Uani 1 1 d . . . . .
H13A H 0.273941 0.577784 0.002480 0.064 Uiso 1 1 calc R U . . .
H13B H 0.234738 0.614571 -0.066299 0.064 Uiso 1 1 calc R U . . .
C14 C 0.20144(15) 0.5454(5) 0.1065(4) 0.0547(15) Uani 1 1 d . . . . .
H14A H 0.208096 0.484454 0.064986 0.066 Uiso 1 1 calc R U . . .
H14B H 0.187066 0.593219 0.048533 0.066 Uiso 1 1 calc R U . . .
C15 C 0.17871(14) 0.5093(5) 0.1878(4) 0.0538(15) Uani 1 1 d . . . . .
C16 C 0.16754(18) 0.4044(6) 0.1945(5) 0.0646(17) Uani 1 1 d . . . . .
H16 H 0.175938 0.352646 0.150343 0.078 Uiso 1 1 calc R U . . .
C17 C 0.14424(19) 0.3756(5) 0.2653(6) 0.071(2) Uani 1 1 d . . . . .
H17 H 0.137348 0.304867 0.268036 0.085 Uiso 1 1 calc R U . . .
C18 C 0.13082(14) 0.4508(5) 0.3329(5) 0.0565(15) Uani 1 1 d . . . . .
C19 C 0.14366(17) 0.5524(5) 0.3303(5) 0.0664(17) Uani 1 1 d . . . . .
H19 H 0.136373 0.603597 0.377622 0.080 Uiso 1 1 calc R U . . .
C20 C 0.16671(18) 0.5814(6) 0.2611(5) 0.0665(16) Uani 1 1 d . . . . .
H20 H 0.174681 0.651473 0.262851 0.080 Uiso 1 1 calc R U . . .
C21 C 0.10543(18) 0.4196(6) 0.4030(6) 0.0684(17) Uani 1 1 d . . . . .
H21 H 0.098193 0.348726 0.397700 0.082 Uiso 1 1 calc R U . . .
C22 C 0.09128(19) 0.4804(7) 0.4740(6) 0.080(2) Uani 1 1 d . . . . .
H22 H 0.098504 0.551226 0.482937 0.096 Uiso 1 1 calc R U . . .
C23 C 0.0638(2) 0.4400(9) 0.5415(6) 0.084(2) Uani 1 1 d . . . . .
O7 O 0.0065(3) 0.4697(8) 0.7822(5) 0.082(3) Uani 0.5 1 d . . P A -1
O6 O 0.0890(5) 0.0746(15) 0.3278(14) 0.140(6) Uani 0.5 1 d . . P . .
N3 N 0.0890(4) 0.1158(9) 0.5147(10) 0.086(4) Uani 0.5 1 d . . P . .
C25 C 0.1143(5) 0.1708(14) 0.6107(14) 0.096(5) Uani 0.5 1 d . . P . .
H25A H 0.105502 0.241525 0.618078 0.144 Uiso 0.5 1 calc R U P . .
H25B H 0.138222 0.174141 0.593962 0.144 Uiso 0.5 1 calc R U P . .
H25C H 0.115815 0.132878 0.682922 0.144 Uiso 0.5 1 calc R U P . .
C26 C 0.0514(6) 0.0806(17) 0.535(3) 0.148(9) Uani 0.5 1 d . . P . .
H26A H 0.055069 0.037088 0.603931 0.221 Uiso 0.5 1 calc R U P . .
H26C H 0.038430 0.040619 0.467857 0.221 Uiso 0.5 1 calc R U P . .
H26B H 0.037259 0.142121 0.544641 0.221 Uiso 0.5 1 calc R U P . .
C27 C 0.0961(12) 0.0973(18) 0.407(2) 0.197(19) Uani 0.5 1 d . . P . .
H27 H 0.120570 0.117539 0.416526 0.236 Uiso 0.5 1 calc R U P . .
N2 N 0.0093(2) 0.6689(13) 0.7923(10) 0.115(5) Uani 0.5 1 d D . P . .
H2A H 0.024631 0.671225 0.862943 0.138 Uiso 0.5 1 calc R U P . .
H2B H 0.005015 0.601016 0.772470 0.138 Uiso 0.5 1 calc R U P . .
C24 C 0.0268(3) 0.7235(9) 0.7027(7) 0.114(3) Uani 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
Zn1 Zn1 3.0350(17) 2_556 ?
Zn1 O1 1.970(5) 3_445 ?
Zn1 O2 1.983(4) 4_546 ?
Zn1 O4 2.105(7) . ?
Zn1 O5 2.136(8) . ?
Zn1 O7 2.097(9) . ?
O1 C1 1.282(9) . ?
O2 C1 1.256(8) . ?
O4 C23 1.203(11) . ?
O5 C23 1.223(10) . ?
N1 H1 0.9800 . ?
N1 C10 1.465(7) . ?
N1 C11 1.456(7) . ?
N1 C14 1.473(7) . ?
C1 C2 1.469(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.305(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.481(8) . ?
C4 C5 1.377(8) . ?
C4 C9 1.391(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.395(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.383(8) . ?
C7 C8 1.376(9) . ?
C7 C10 1.498(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.388(9) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11 0.9800 . ?
C11 C12 1.511(8) . ?
C11 C13 1.519(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.513(8) 7_565 ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.486(8) . ?
C15 C16 1.392(9) . ?
C15 C20 1.392(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.383(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.399(9) . ?
C18 C19 1.369(9) . ?
C18 C21 1.445(9) . ?
C19 H19 0.9300 . ?
C19 C20 1.362(9) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.326(11) . ?
C22 H22 0.9300 . ?
C22 C23 1.523(11) . ?
O6 C27 0.95(2) . ?
N3 C25 1.46(2) . ?
N3 C26 1.54(3) . ?
N3 C27 1.37(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26C 0.9600 . ?
C26 H26B 0.9600 . ?
C27 H27 0.9300 . ?
N2 H2A 0.8900 . ?
N2 H2B 1.184(16) 2_556 ?
N2 H2B 0.8900 . ?
N2 C24 1.528(12) 2_556 ?
N2 C24 1.521(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 Zn1 78.49(14) 3_445 2_556 ?
O1 Zn1 O2 106.3(2) 3_445 4_546 ?
O1 Zn1 O4 94.2(2) 3_445 . ?
O1 Zn1 O5 142.4(2) 3_445 . ?
O1 Zn1 O7 108.8(4) 3_445 . ?
O2 Zn1 Zn1 78.71(13) 4_546 2_556 ?
O2 Zn1 O4 101.1(2) 4_546 . ?
O2 Zn1 O5 105.3(2) 4_546 . ?
O2 Zn1 O7 91.4(3) 4_546 . ?
O4 Zn1 Zn1 172.2(2) . 2_556 ?
O4 Zn1 O5 59.9(3) . . ?
O5 Zn1 Zn1 127.78(19) . 2_556 ?
O7 Zn1 Zn1 37.7(3) . 2_556 ?
O7 Zn1 O4 149.6(4) . . ?
O7 Zn1 O5 90.3(4) . . ?
C1 O1 Zn1 128.5(5) . 3 ?
C1 O2 Zn1 128.4(4) . 4_556 ?
C23 O4 Zn1 90.4(5) . . ?
C23 O5 Zn1 88.4(6) . . ?
C10 N1 H1 106.3 . . ?
C10 N1 C14 108.5(4) . . ?
C11 N1 H1 106.3 . . ?
C11 N1 C10 113.6(4) . . ?
C11 N1 C14 115.1(4) . . ?
C14 N1 H1 106.3 . . ?
O1 C1 C2 116.0(7) . . ?
O2 C1 O1 125.3(6) . . ?
O2 C1 C2 118.6(6) . . ?
C1 C2 H2 118.6 . . ?
C3 C2 C1 122.8(7) . . ?
C3 C2 H2 118.6 . . ?
C2 C3 H3 116.6 . . ?
C2 C3 C4 126.8(6) . . ?
C4 C3 H3 116.6 . . ?
C5 C4 C3 119.7(5) . . ?
C5 C4 C9 118.5(5) . . ?
C9 C4 C3 121.8(6) . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.5(5) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.2(6) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 C10 122.2(5) . . ?
C8 C7 C6 117.8(5) . . ?
C8 C7 C10 120.0(5) . . ?
C7 C8 H8 119.2 . . ?
C7 C8 C9 121.6(6) . . ?
C9 C8 H8 119.2 . . ?
C4 C9 H9 119.8 . . ?
C8 C9 C4 120.3(6) . . ?
C8 C9 H9 119.8 . . ?
N1 C10 C7 113.1(5) . . ?
N1 C10 H10A 109.0 . . ?
N1 C10 H10B 109.0 . . ?
C7 C10 H10A 109.0 . . ?
C7 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
N1 C11 H11 106.4 . . ?
N1 C11 C12 112.4(4) . . ?
N1 C11 C13 115.6(4) . . ?
C12 C11 H11 106.4 . . ?
C12 C11 C13 109.1(4) . . ?
C13 C11 H11 106.4 . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
C11 C12 C13 111.9(4) . 7_565 ?
H12A C12 H12B 107.9 . . ?
C13 C12 H12A 109.2 7_565 . ?
C13 C12 H12B 109.2 7_565 . ?
C11 C13 H13A 109.4 . . ?
C11 C13 H13B 109.4 . . ?
C12 C13 C11 111.1(4) 7_565 . ?
C12 C13 H13A 109.4 7_565 . ?
C12 C13 H13B 109.4 7_565 . ?
H13A C13 H13B 108.0 . . ?
N1 C14 H14A 109.2 . . ?
N1 C14 H14B 109.2 . . ?
N1 C14 C15 112.0(4) . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C16 C15 C14 123.3(6) . . ?
C20 C15 C14 120.5(5) . . ?
C20 C15 C16 116.1(6) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.4(6) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.3(6) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C21 120.3(6) . . ?
C19 C18 C17 116.5(6) . . ?
C19 C18 C21 123.2(6) . . ?
C18 C19 H19 118.7 . . ?
C20 C19 C18 122.5(6) . . ?
C20 C19 H19 118.7 . . ?
C15 C20 H20 119.0 . . ?
C19 C20 C15 122.0(6) . . ?
C19 C20 H20 119.0 . . ?
C18 C21 H21 116.3 . . ?
C22 C21 C18 127.4(7) . . ?
C22 C21 H21 116.3 . . ?
C21 C22 H22 118.4 . . ?
C21 C22 C23 123.2(8) . . ?
C23 C22 H22 118.4 . . ?
O4 C23 O5 121.4(9) . . ?
O4 C23 C22 120.4(8) . . ?
O5 C23 C22 118.1(9) . . ?
C25 N3 C26 118.1(16) . . ?
C27 N3 C25 124(2) . . ?
C27 N3 C26 118(2) . . ?
N3 C25 H25A 109.5 . . ?
N3 C25 H25B 109.5 . . ?
N3 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C26 H26A 109.5 . . ?
N3 C26 H26C 109.5 . . ?
N3 C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26C C26 H26B 109.5 . . ?
O6 C27 N3 152(5) . . ?
O6 C27 H27 104.1 . . ?
N3 C27 H27 104.1 . . ?
H2A N2 H2B 135.7 . 2_556 ?
H2A N2 H2B 108.1 . . ?
H2B N2 H2B 27.5 . 2_556 ?
C24 N2 H2A 109.6 . . ?
C24 N2 H2A 109.6 2_556 . ?
C24 N2 H2B 95.1(10) . 2_556 ?
C24 N2 H2B 109.6 . . ?
C24 N2 H2B 109.6 2_556 . ?
C24 N2 H2B 94.4(10) 2_556 2_556 ?
C24 N2 C24 110.4(12) . 2_556 ?
N2 C24 N2 41.0(9) . 2_556 ?

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 O1 C1 O2 -10.7(12) 3 . . . ?
Zn1 O1 C1 C2 167.0(5) 3 . . . ?
Zn1 O2 C1 O1 6.9(11) 4_556 . . . ?
Zn1 O2 C1 C2 -170.7(5) 4_556 . . . ?
Zn1 O4 C23 O5 0.7(9) . . . . ?
Zn1 O4 C23 C22 176.4(6) . . . . ?
Zn1 O5 C23 O4 -0.7(8) . . . . ?
Zn1 O5 C23 C22 -176.5(6) . . . . ?
O1 C1 C2 C3 -174.3(8) . . . . ?
O2 C1 C2 C3 3.5(12) . . . . ?
N1 C11 C12 C13 173.7(4) . . . 7_565 ?
N1 C11 C13 C12 -176.0(4) . . . 7_565 ?
N1 C14 C15 C16 -124.8(6) . . . . ?
N1 C14 C15 C20 56.5(7) . . . . ?
C1 C2 C3 C4 176.5(7) . . . . ?
C2 C3 C4 C5 -165.8(7) . . . . ?
C2 C3 C4 C9 11.3(11) . . . . ?
C3 C4 C5 C6 177.5(5) . . . . ?
C3 C4 C9 C8 -179.5(6) . . . . ?
C4 C5 C6 C7 1.7(9) . . . . ?
C5 C4 C9 C8 -2.4(10) . . . . ?
C5 C6 C7 C8 -1.6(8) . . . . ?
C5 C6 C7 C10 177.7(5) . . . . ?
C6 C7 C8 C9 -0.5(9) . . . . ?
C6 C7 C10 N1 64.2(7) . . . . ?
C7 C8 C9 C4 2.6(10) . . . . ?
C8 C7 C10 N1 -116.5(6) . . . . ?
C9 C4 C5 C6 0.3(9) . . . . ?
C10 N1 C11 C12 -163.9(4) . . . . ?
C10 N1 C11 C13 70.0(6) . . . . ?
C10 N1 C14 C15 79.2(6) . . . . ?
C10 C7 C8 C9 -179.9(6) . . . . ?
C11 N1 C10 C7 61.6(6) . . . . ?
C11 N1 C14 C15 -152.3(5) . . . . ?
C12 C11 C13 C12 56.3(6) . . . 7_565 ?
C13 C11 C12 C13 -56.7(6) . . . 7_565 ?
C14 N1 C10 C7 -169.1(4) . . . . ?
C14 N1 C11 C12 70.2(6) . . . . ?
C14 N1 C11 C13 -56.0(6) . . . . ?
C14 C15 C16 C17 -175.3(5) . . . . ?
C14 C15 C20 C19 175.1(5) . . . . ?
C15 C16 C17 C18 0.2(10) . . . . ?
C16 C15 C20 C19 -3.7(9) . . . . ?
C16 C17 C18 C19 -3.7(9) . . . . ?
C16 C17 C18 C21 177.7(6) . . . . ?
C17 C18 C19 C20 3.5(9) . . . . ?
C17 C18 C21 C22 177.7(6) . . . . ?
C18 C19 C20 C15 0.2(10) . . . . ?
C18 C21 C22 C23 178.2(5) . . . . ?
C19 C18 C21 C22 -0.7(10) . . . . ?
C20 C15 C16 C17 3.4(9) . . . . ?
C21 C18 C19 C20 -177.9(6) . . . . ?
C21 C22 C23 O4 -9.6(11) . . . . ?
C21 C22 C23 O5 166.2(7) . . . . ?
C25 N3 C27 O6 -172(4) . . . . ?
C26 N3 C27 O6 6(5) . . . . ?
C24 N2 C24 N2 -57.3(11) 2_556 . . 2_556 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_14
_database_code_depnum_ccdc_archive 'CCDC 2042916'
loop_
_audit_author_name
_audit_author_address
'Stuart Batten'
;Monash University
Australia
;
_audit_update_record             
;
2020-11-06 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;
_audit_creation_date             2020-04-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42.5 H44.5 Co K2 N3.5 O9.5'
_chemical_formula_sum            'C42.50 H44.50 Co K2 N3.50 O9.50'
_chemical_formula_weight         893.44
_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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.349(7)
_cell_length_b                   12.005(2)
_cell_length_c                   26.750(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.76(3)
_cell_angle_gamma                90
_cell_volume                     10206(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    14245
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.208
_cell_measurement_theta_min      1.550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3720
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   0.4346
_exptl_transmission_factor_min   0.2728
_diffrn_reflns_av_R_equivalents  0.0904
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.790
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            87115
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.790
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.208
_diffrn_reflns_theta_min         1.550
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.790
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_device_type  'Dectris Eiger 16M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8114
_reflns_number_total             14245
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'AS QEGUI'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.478
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.223
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         14245
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.1514
_refine_ls_R_factor_gt           0.1093
_refine_ls_restrained_S_all      1.223
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3293
_refine_ls_wR_factor_ref         0.3634
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N4B-C39B
 1.25 with sigma of 0.02
 N4B-C41B
 1.3 with sigma of 0.02
 O10B-C39B
 1.2 with sigma of 0.02
 N3-C42A
 1.5 with sigma of 0.02
 N4B-C40A
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C42A) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Others
 Fixed Sof: O9(0.5) N3(0.5) C40A(0.5) H40A(0.5) H40B(0.5) H40C(0.5) C42(0.5)
 H42(0.5) C43(0.5) H43A(0.5) H43B(0.5) H43C(0.5) O10B(0.5) N4B(0.5) C39B(0.5)
 H39B(0.5) C41B(0.5) H41A(0.5) H41B(0.5) H41C(0.5) C42A(0.25) H42A(0.25)
 H42B(0.25) H42C(0.25) O10A(0.5) N4A(0.5) C39A(0.5) H39A(0.5) C41A(0.5)
 H41D(0.5) H41E(0.5) H41F(0.5) C42B(0.25) H42D(0.25) H42F(0.25) H42E(0.25)
 C40B(0.5) H40D(0.5) H40E(0.5) H40F(0.5)
5.a Ternary CH refined with riding coordinates:
 C9(H9), C12(H12)
5.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B), C11(H11A,H11B), C13(H13A,H13B), C14(H14A,H14B),
 C15(H15A,H15B), C23(H23A,H23B), C31(H31A,H31B)
5.c Me refined with riding coordinates:
 C42A(H42A,H42B,H42C), C42B(H42D,H42F,H42E)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C17(H17), C18(H18), C20(H20), C21(H21),
 C25(H25), C26(H26), C28(H28), C29(H29), C33(H33), C34(H34), C36(H36), C37(H37),
  C42(H42), C39B(H39B), C39A(H39A)
5.e Idealised Me refined as rotating group:
 C40A(H40A,H40B,H40C), C43(H43A,H43B,H43C), C41B(H41A,H41B,H41C), C41A(H41D,
 H41E,H41F), C40B(H40D,H40E,H40F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.78774(2) 0.45812(5) 0.73050(2) 0.0515(2) Uani 1 1 d . . . . .
K1 K 0.75656(4) 0.31054(9) 0.32820(4) 0.0611(3) Uani 1 1 d . . . . .
K2 K 0.30748(4) 0.68926(11) 0.80154(5) 0.0732(4) Uani 1 1 d . . . . .
O1 O 0.72792(11) 0.4872(3) 0.26789(13) 0.0625(8) Uani 1 1 d . . . . .
O2 O 0.74871(10) 0.6571(3) 0.25356(12) 0.0529(7) Uani 1 1 d . . . . .
O3 O 0.31700(11) 0.9459(3) 0.28746(13) 0.0625(8) Uani 1 1 d . . . . .
O4 O 0.33883(13) 1.0987(3) 0.33024(15) 0.0741(10) Uani 1 1 d . . . . .
O5 O 0.32636(11) 0.7288(3) 0.70857(15) 0.0670(9) Uani 1 1 d . . . . .
O6 O 0.33714(10) 0.9111(3) 0.70007(13) 0.0597(8) Uani 1 1 d . . . . .
O7 O 0.75763(11) 0.5524(3) 0.67345(12) 0.0615(8) Uani 1 1 d . . . . .
O8 O 0.73853(13) 0.3933(3) 0.63238(14) 0.0709(9) Uani 1 1 d . . . . .
O9 O 0.3749(3) 0.5582(8) 0.8325(4) 0.087(2) Uani 0.5 1 d . . P . .
N1 N 0.61520(12) 0.7285(3) 0.43984(14) 0.0537(8) Uani 1 1 d . . . . .
N2 N 0.46003(12) 0.7550(3) 0.51849(14) 0.0570(9) Uani 1 1 d . . . . .
N3 N 0.4249(4) 0.4605(11) 0.8027(5) 0.103(4) Uani 0.5 1 d D . P . .
C1 C 0.72429(14) 0.5902(4) 0.27204(16) 0.0529(10) Uani 1 1 d . . . . .
C2 C 0.69257(14) 0.6373(4) 0.30018(17) 0.0533(10) Uani 1 1 d . . . . .
C3 C 0.68110(15) 0.7495(4) 0.29582(18) 0.0548(10) Uani 1 1 d . . . . .
H3 H 0.692775 0.795589 0.274197 0.066 Uiso 1 1 calc R U . . .
C4 C 0.65250(15) 0.7932(4) 0.32334(18) 0.0557(10) Uani 1 1 d . . . . .
H4 H 0.644932 0.867929 0.319749 0.067 Uiso 1 1 calc R U . . .
C5 C 0.63493(15) 0.7249(4) 0.35660(18) 0.0554(10) Uani 1 1 d . . . . .
C6 C 0.6469(2) 0.6147(5) 0.3611(2) 0.0732(15) Uani 1 1 d . . . . .
H6 H 0.635734 0.569029 0.383355 0.088 Uiso 1 1 calc R U . . .
C7 C 0.67546(18) 0.5693(5) 0.3333(2) 0.0682(13) Uani 1 1 d . . . . .
H7 H 0.682904 0.494453 0.336829 0.082 Uiso 1 1 calc R U . . .
C8 C 0.60489(15) 0.7711(4) 0.38778(18) 0.0569(10) Uani 1 1 d . . . . .
H8A H 0.606508 0.851744 0.388191 0.068 Uiso 1 1 calc R U . . .
H8B H 0.576353 0.749897 0.372642 0.068 Uiso 1 1 calc R U . . .
C9 C 0.58141(14) 0.7330(4) 0.46967(17) 0.0516(9) Uani 1 1 d . . . . .
H9 H 0.594058 0.712966 0.504708 0.062 Uiso 1 1 calc R U . . .
C10 C 0.56053(15) 0.8470(4) 0.47193(19) 0.0553(10) Uani 1 1 d . . . . .
H10A H 0.546480 0.868592 0.438053 0.066 Uiso 1 1 calc R U . . .
H10B H 0.581856 0.902429 0.484124 0.066 Uiso 1 1 calc R U . . .
C11 C 0.52789(15) 0.8427(4) 0.50812(19) 0.0575(10) Uani 1 1 d . . . . .
H11A H 0.542017 0.824488 0.542396 0.069 Uiso 1 1 calc R U . . .
H11B H 0.514533 0.914869 0.508919 0.069 Uiso 1 1 calc R U . . .
C12 C 0.49445(14) 0.7536(4) 0.48864(17) 0.0532(10) Uani 1 1 d . . . . .
H12 H 0.481696 0.775059 0.453828 0.064 Uiso 1 1 calc R U . . .
C13 C 0.51458(15) 0.6407(4) 0.48492(19) 0.0561(10) Uani 1 1 d . . . . .
H13A H 0.493008 0.587002 0.471265 0.067 Uiso 1 1 calc R U . . .
H13B H 0.527780 0.616086 0.518672 0.067 Uiso 1 1 calc R U . . .
C14 C 0.54754(15) 0.6450(4) 0.45082(19) 0.0574(10) Uani 1 1 d . . . . .
H14A H 0.533906 0.662661 0.416283 0.069 Uiso 1 1 calc R U . . .
H14B H 0.560720 0.572526 0.450476 0.069 Uiso 1 1 calc R U . . .
C15 C 0.42110(15) 0.7062(4) 0.4898(2) 0.0594(11) Uani 1 1 d . . . . .
H15A H 0.401495 0.694049 0.512635 0.071 Uiso 1 1 calc R U . . .
H15B H 0.427421 0.634395 0.476389 0.071 Uiso 1 1 calc R U . . .
C16 C 0.40061(14) 0.7804(4) 0.44619(18) 0.0560(10) Uani 1 1 d . . . . .
C17 C 0.39779(17) 0.8930(5) 0.45423(19) 0.0660(12) Uani 1 1 d . . . . .
H17 H 0.409433 0.922872 0.485796 0.079 Uiso 1 1 calc R U . . .
C18 C 0.37742(19) 0.9638(4) 0.4151(2) 0.0693(13) Uani 1 1 d . . . . .
H18 H 0.375824 1.039867 0.421078 0.083 Uiso 1 1 calc R U . . .
C19 C 0.35986(15) 0.9208(4) 0.36800(18) 0.0586(11) Uani 1 1 d . . . . .
C20 C 0.36286(16) 0.8058(4) 0.36053(19) 0.0611(11) Uani 1 1 d . . . . .
H20 H 0.351098 0.775227 0.329135 0.073 Uiso 1 1 calc R U . . .
C21 C 0.38282(16) 0.7370(4) 0.39866(19) 0.0615(11) Uani 1 1 d . . . . .
H21 H 0.384479 0.660982 0.392698 0.074 Uiso 1 1 calc R U . . .
C22 C 0.33715(15) 0.9957(5) 0.32579(19) 0.0610(11) Uani 1 1 d . . . . .
C23 C 0.47184(16) 0.7049(5) 0.56916(19) 0.0606(11) Uani 1 1 d . . . . .
H23A H 0.499659 0.730523 0.584952 0.073 Uiso 1 1 calc R U . . .
H23B H 0.472904 0.624503 0.565893 0.073 Uiso 1 1 calc R U . . .
C24 C 0.44003(15) 0.7360(4) 0.60326(18) 0.0571(10) Uani 1 1 d . . . . .
C25 C 0.42784(16) 0.8456(5) 0.60928(19) 0.0618(11) Uani 1 1 d . . . . .
H25 H 0.439513 0.902836 0.593010 0.074 Uiso 1 1 calc R U . . .
C26 C 0.39816(16) 0.8706(4) 0.6396(2) 0.0603(11) Uani 1 1 d . . . . .
H26 H 0.390672 0.944432 0.643613 0.072 Uiso 1 1 calc R U . . .
C27 C 0.37979(15) 0.7871(4) 0.66375(18) 0.0576(10) Uani 1 1 d . . . . .
C28 C 0.39343(19) 0.6761(5) 0.6591(2) 0.0710(14) Uani 1 1 d . . . . .
H28 H 0.382599 0.619250 0.676461 0.085 Uiso 1 1 calc R U . . .
C29 C 0.42282(18) 0.6513(5) 0.6289(2) 0.0708(13) Uani 1 1 d . . . . .
H29 H 0.431107 0.577860 0.625788 0.085 Uiso 1 1 calc R U . . .
C30 C 0.34518(14) 0.8095(4) 0.69332(18) 0.0543(10) Uani 1 1 d . . . . .
C31 C 0.65488(15) 0.7751(4) 0.4680(2) 0.0600(11) Uani 1 1 d . . . . .
H31A H 0.649154 0.846850 0.481893 0.072 Uiso 1 1 calc R U . . .
H31B H 0.673864 0.787395 0.444389 0.072 Uiso 1 1 calc R U . . .
C32 C 0.67651(16) 0.7010(4) 0.51095(19) 0.0586(11) Uani 1 1 d . . . . .
C33 C 0.66741(17) 0.5875(4) 0.5133(2) 0.0636(12) Uani 1 1 d . . . . .
H33 H 0.647494 0.555747 0.487733 0.076 Uiso 1 1 calc R U . . .
C34 C 0.68731(17) 0.5215(5) 0.55287(19) 0.0639(12) Uani 1 1 d . . . . .
H34 H 0.680266 0.446668 0.554395 0.077 Uiso 1 1 calc R U . . .
C35 C 0.71858(16) 0.5690(4) 0.59108(17) 0.0580(11) Uani 1 1 d . . . . .
C36 C 0.72809(18) 0.6802(5) 0.58867(19) 0.0648(12) Uani 1 1 d . . . . .
H36 H 0.748755 0.711905 0.613420 0.078 Uiso 1 1 calc R U . . .
C37 C 0.70672(19) 0.7449(5) 0.5492(2) 0.0704(13) Uani 1 1 d . . . . .
H37 H 0.712977 0.820472 0.548395 0.084 Uiso 1 1 calc R U . . .
C38 C 0.73950(15) 0.4966(5) 0.63461(17) 0.0579(10) Uani 1 1 d . . . . .
C40A C 0.8006(14) 0.4387(18) 0.5215(18) 0.17(2) Uani 0.5 1 d D . P A 1
H40A H 0.828208 0.468897 0.522498 0.254 Uiso 0.5 1 calc R U P A 1
H40B H 0.793443 0.443775 0.554666 0.254 Uiso 0.5 1 calc R U P A 1
H40C H 0.780525 0.480078 0.497587 0.254 Uiso 0.5 1 calc R U P A 1
C42 C 0.3872(4) 0.4982(13) 0.8014(5) 0.085(4) Uani 0.5 1 d . . P B .
H42 H 0.367135 0.477179 0.773373 0.102 Uiso 0.5 1 calc R U P . .
C43 C 0.4575(5) 0.475(2) 0.8506(7) 0.134(8) Uani 0.5 1 d . . P B .
H43A H 0.475962 0.411777 0.855075 0.201 Uiso 0.5 1 calc R U P . .
H43B H 0.443796 0.481631 0.879298 0.201 Uiso 0.5 1 calc R U P . .
H43C H 0.473605 0.541342 0.847790 0.201 Uiso 0.5 1 calc R U P . .
O10B O 0.7713(4) 0.3769(9) 0.4253(4) 0.080(3) Uani 0.5 1 d D . P A 1
N4B N 0.7999(4) 0.3192(11) 0.5054(4) 0.067(3) Uani 0.5 1 d D . P A 1
C39B C 0.7847(4) 0.3065(12) 0.4573(4) 0.077(3) Uani 0.5 1 d D . P A 1
H39B H 0.783785 0.233479 0.445502 0.092 Uiso 0.5 1 calc R U P A 1
C41B C 0.8156(4) 0.2385(11) 0.5396(5) 0.084(3) Uani 0.5 1 d D . P A 1
H41A H 0.797795 0.230948 0.564373 0.126 Uiso 0.5 1 calc R U P A 1
H41B H 0.843476 0.258746 0.556423 0.126 Uiso 0.5 1 calc R U P A 1
H41C H 0.816647 0.168977 0.522161 0.126 Uiso 0.5 1 calc R U P A 1
C42A C 0.4338(14) 0.370(3) 0.7684(16) 0.139(19) Uani 0.25 1 d D U P B 1
H42A H 0.463426 0.353821 0.775160 0.209 Uiso 0.25 1 calc R U P B 1
H42B H 0.418420 0.304438 0.774181 0.209 Uiso 0.25 1 calc R U P B 1
H42C H 0.425450 0.393300 0.733645 0.209 Uiso 0.25 1 calc R U P B 1
O10A O 0.7504(5) 0.4094(12) 0.4154(5) 0.102(4) Uani 0.5 1 d . . P A 2
N4A N 0.7873(4) 0.3799(15) 0.4967(4) 0.074(3) Uani 0.5 1 d . . P A 2
C39A C 0.7626(4) 0.4416(10) 0.4592(5) 0.076(3) Uani 0.5 1 d . . P A 2
H39A H 0.754583 0.512574 0.467637 0.091 Uiso 0.5 1 calc R U P A 2
C41A C 0.8003(5) 0.2637(19) 0.4871(8) 0.098(5) Uani 0.5 1 d . . P A 2
H41D H 0.776872 0.214227 0.486549 0.148 Uiso 0.5 1 calc R U P A 2
H41E H 0.822988 0.241536 0.513774 0.148 Uiso 0.5 1 calc R U P A 2
H41F H 0.809389 0.260463 0.455014 0.148 Uiso 0.5 1 calc R U P A 2
C42B C 0.4369(15) 0.425(3) 0.759(2) 0.17(3) Uani 0.25 1 d . . P B 2
H42D H 0.465512 0.399951 0.766019 0.248 Uiso 0.25 1 calc R U P B 2
H42F H 0.418949 0.365245 0.744029 0.248 Uiso 0.25 1 calc R U P B 2
H42E H 0.434463 0.485922 0.734816 0.248 Uiso 0.25 1 calc R U P B 2
C40B C 0.8008(8) 0.432(2) 0.5430(12) 0.100(8) Uani 0.5 1 d . . P A 2
H40D H 0.789605 0.505957 0.541802 0.150 Uiso 0.5 1 calc R U P A 2
H40E H 0.830979 0.434897 0.550016 0.150 Uiso 0.5 1 calc R U P A 2
H40F H 0.791203 0.390349 0.569349 0.150 Uiso 0.5 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 2.044(3) 6_566 ?
Co1 O3 2.002(3) 8_566 ?
Co1 O6 2.005(3) 3_545 ?
Co1 O7 2.001(3) . ?
K1 K2 3.695(2) 5_666 ?
K1 O1 2.720(4) . ?
K1 O2 2.841(3) 4_645 ?
K1 O3 2.906(4) 3_545 ?
K1 O5 2.720(4) 5_666 ?
K1 O8 2.657(4) 7_656 ?
K1 H20 3.083(5) 3_545 ?
K1 O10B 2.672(10) . ?
K1 O10A 2.658(14) . ?
K2 O1 2.907(4) 5_666 ?
K2 O2 2.785(3) 8_466 ?
K2 O4 2.794(4) 6_576 ?
K2 O5 2.711(4) . ?
K2 O7 2.848(4) 2_656 ?
K2 O9 2.692(8) . ?
O1 C1 1.249(6) . ?
O2 C1 1.288(6) . ?
O3 C22 1.259(6) . ?
O4 C22 1.242(7) . ?
O5 C30 1.253(6) . ?
O6 C30 1.267(6) . ?
O7 C38 1.282(6) . ?
O8 C38 1.242(7) . ?
O9 C42 1.223(17) . ?
N1 C8 1.463(6) . ?
N1 C9 1.470(6) . ?
N1 C31 1.472(6) . ?
N2 C12 1.487(6) . ?
N2 C15 1.469(6) . ?
N2 C23 1.467(6) . ?
N3 C42 1.295(19) . ?
N3 C43 1.509(18) . ?
N3 C42A 1.485(18) . ?
N3 C42B 1.38(7) . ?
C1 C2 1.493(7) . ?
C2 C3 1.396(7) . ?
C2 C7 1.393(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.388(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.406(7) . ?
C5 C6 1.378(7) . ?
C5 C8 1.500(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.400(8) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9 0.9800 . ?
C9 C10 1.532(6) . ?
C9 C14 1.537(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.561(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.542(7) . ?
C12 H12 0.9800 . ?
C12 C13 1.515(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.528(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.518(7) . ?
C16 C17 1.374(7) . ?
C16 C21 1.395(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.413(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.382(7) . ?
C19 C20 1.401(7) . ?
C19 C22 1.521(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.376(7) . ?
C21 H21 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.543(7) . ?
C24 C25 1.392(7) . ?
C24 C29 1.399(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.400(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.385(7) . ?
C27 C28 1.416(7) . ?
C27 C30 1.511(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.390(8) . ?
C29 H29 0.9300 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.518(7) . ?
C32 C33 1.398(7) . ?
C32 C37 1.381(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.381(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.416(7) . ?
C35 C36 1.374(8) . ?
C35 C38 1.508(7) . ?
C36 H36 0.9300 . ?
C36 C37 1.388(7) . ?
C37 H37 0.9300 . ?
C40A H40A 0.9600 . ?
C40A H40B 0.9600 . ?
C40A H40C 0.9600 . ?
C40A N4B 1.497(17) . ?
C42 H42 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
O10B C39B 1.223(14) . ?
N4B C39B 1.299(13) . ?
N4B C41B 1.364(14) . ?
C39B H39B 0.9300 . ?
C41B H41A 0.9600 . ?
C41B H41B 0.9600 . ?
C41B H41C 0.9600 . ?
C42A H42A 0.9600 . ?
C42A H42B 0.9600 . ?
C42A H42C 0.9600 . ?
O10A C39A 1.226(17) . ?
N4A C39A 1.38(2) . ?
N4A C41A 1.49(2) . ?
N4A C40B 1.38(3) . ?
C39A H39A 0.9300 . ?
C41A H41D 0.9600 . ?
C41A H41E 0.9600 . ?
C41A H41F 0.9600 . ?
C42B H42D 0.9600 . ?
C42B H42F 0.9600 . ?
C42B H42E 0.9600 . ?
C40B H40D 0.9600 . ?
C40B H40E 0.9600 . ?
C40B H40F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Co1 O2 112.99(14) 8_566 6_566 ?
O3 Co1 O6 99.88(15) 8_566 3_545 ?
O6 Co1 O2 121.07(13) 3_545 6_566 ?
O7 Co1 O2 111.88(14) . 6_566 ?
O7 Co1 O3 110.41(16) . 8_566 ?
O7 Co1 O6 99.27(15) . 3_545 ?
Co1 K1 H20 100.71(10) 7_656 3_545 ?
K2 K1 Co1 60.28(3) 5_666 7_656 ?
K2 K1 H20 112.89(10) 5_666 3_545 ?
O1 K1 Co1 111.14(9) . 7_656 ?
O1 K1 K2 51.19(8) . 5_666 ?
O1 K1 O2 94.82(10) . 4_645 ?
O1 K1 O3 61.33(10) . 3_545 ?
O1 K1 O5 73.57(12) . 5_666 ?
O1 K1 H20 109.84(13) . 3_545 ?
O2 K1 Co1 32.54(7) 4_645 7_656 ?
O2 K1 K2 48.29(7) 4_645 5_666 ?
O2 K1 O3 91.25(10) 4_645 3_545 ?
O2 K1 H20 80.43(11) 4_645 3_545 ?
O3 K1 Co1 123.69(8) 3_545 7_656 ?
O3 K1 K2 86.90(8) 3_545 5_666 ?
O3 K1 H20 49.01(13) 3_545 3_545 ?
O5 K1 Co1 54.96(8) 5_666 7_656 ?
O5 K1 K2 47.03(9) 5_666 5_666 ?
O5 K1 O2 72.28(11) 5_666 4_645 ?
O5 K1 O3 130.42(11) 5_666 3_545 ?
O5 K1 H20 152.71(13) 5_666 3_545 ?
O8 K1 Co1 50.54(8) 7_656 7_656 ?
O8 K1 K2 110.78(9) 7_656 5_666 ?
O8 K1 O1 160.33(12) 7_656 . ?
O8 K1 O2 72.47(10) 7_656 4_645 ?
O8 K1 O3 131.99(12) 7_656 3_545 ?
O8 K1 O5 88.03(12) 7_656 5_666 ?
O8 K1 H20 83.36(14) 7_656 3_545 ?
O8 K1 O10B 84.4(2) 7_656 . ?
O8 K1 O10A 94.1(3) 7_656 . ?
O10B K1 Co1 130.4(2) . 7_656 ?
O10B K1 K2 151.6(3) . 5_666 ?
O10B K1 O1 108.9(2) . . ?
O10B K1 O2 156.3(2) . 4_645 ?
O10B K1 O3 100.8(3) . 3_545 ?
O10B K1 O5 112.8(3) . 5_666 ?
O10B K1 H20 92.1(3) . 3_545 ?
O10A K1 O1 95.7(3) . . ?
O1 K2 Co1 107.13(8) 5_666 3_455 ?
O2 K2 Co1 32.52(7) 8_466 3_455 ?
O2 K2 O1 91.98(11) 8_466 5_666 ?
O2 K2 O4 72.81(11) 8_466 6_576 ?
O2 K2 O7 91.11(11) 8_466 2_656 ?
O4 K2 Co1 51.10(8) 6_576 3_455 ?
O4 K2 O1 156.73(12) 6_576 5_666 ?
O4 K2 O7 135.04(13) 6_576 2_656 ?
O5 K2 Co1 55.19(8) . 3_455 ?
O5 K2 O1 70.78(11) . 5_666 ?
O5 K2 O2 73.30(11) . 8_466 ?
O5 K2 O4 87.72(12) . 6_576 ?
O5 K2 O7 128.29(12) . 2_656 ?
O7 K2 Co1 123.63(8) 2_656 3_455 ?
O7 K2 O1 60.62(10) 2_656 5_666 ?
O9 K2 Co1 135.4(2) . 3_455 ?
O9 K2 O1 88.3(2) . 5_666 ?
O9 K2 O2 166.7(2) . 8_466 ?
O9 K2 O4 102.5(2) . 6_576 ?
O9 K2 O5 94.4(2) . . ?
O9 K2 O7 100.5(2) . 2_656 ?
K1 O1 K2 82.01(11) . 5_666 ?
C1 O1 K1 138.3(3) . . ?
C1 O1 K2 138.2(3) . 5_666 ?
Co1 O2 K1 99.09(12) 6_565 4_655 ?
Co1 O2 K2 100.39(12) 6_565 8_565 ?
K2 O2 K1 82.11(9) 8_565 4_655 ?
C1 O2 Co1 98.7(3) . 6_565 ?
C1 O2 K1 138.3(3) . 4_655 ?
C1 O2 K2 130.6(3) . 8_565 ?
Co1 O3 K1 110.59(15) 8_465 3_455 ?
C22 O3 Co1 116.5(3) . 8_465 ?
C22 O3 K1 104.0(3) . 3_455 ?
C22 O4 K2 150.8(3) . 6_575 ?
K2 O5 K1 85.73(11) . 5_666 ?
C30 O5 K1 121.5(3) . 5_666 ?
C30 O5 K2 129.8(3) . . ?
C30 O6 Co1 122.0(3) . 3_455 ?
Co1 O7 K2 115.04(15) . 2_656 ?
C38 O7 Co1 114.0(3) . . ?
C38 O7 K2 104.2(3) . 2_656 ?
C38 O8 K1 154.3(3) . 7_656 ?
C42 O9 K2 118.9(8) . . ?
C8 N1 C9 116.3(3) . . ?
C8 N1 C31 112.1(4) . . ?
C9 N1 C31 112.0(4) . . ?
C15 N2 C12 111.7(4) . . ?
C23 N2 C12 113.5(4) . . ?
C23 N2 C15 111.6(4) . . ?
C42 N3 C43 119.3(13) . . ?
C42 N3 C42A 122(2) . . ?
C42 N3 C42B 119.8(19) . . ?
C42A N3 C43 115(2) . . ?
C42B N3 C43 120.0(19) . . ?
O1 C1 O2 120.6(4) . . ?
O1 C1 C2 120.3(4) . . ?
O2 C1 C2 119.1(4) . . ?
C3 C2 C1 121.4(4) . . ?
C7 C2 C1 119.4(4) . . ?
C7 C2 C3 119.2(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(4) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C8 121.1(4) . . ?
C6 C5 C4 118.4(5) . . ?
C6 C5 C8 120.5(4) . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 122.0(5) . . ?
C7 C6 H6 119.0 . . ?
C2 C7 C6 119.3(5) . . ?
C2 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
N1 C8 C5 110.1(4) . . ?
N1 C8 H8A 109.6 . . ?
N1 C8 H8B 109.6 . . ?
C5 C8 H8A 109.6 . . ?
C5 C8 H8B 109.6 . . ?
H8A C8 H8B 108.2 . . ?
N1 C9 H9 106.9 . . ?
N1 C9 C10 115.6(4) . . ?
N1 C9 C14 110.7(4) . . ?
C10 C9 H9 106.9 . . ?
C10 C9 C14 109.5(4) . . ?
C14 C9 H9 106.9 . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
C9 C10 C11 110.4(4) . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
C10 C11 H11A 109.9 . . ?
C10 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 C10 109.1(4) . . ?
C12 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
N2 C12 C11 111.0(4) . . ?
N2 C12 H12 106.4 . . ?
N2 C12 C13 114.9(4) . . ?
C11 C12 H12 106.4 . . ?
C13 C12 C11 111.1(4) . . ?
C13 C12 H12 106.4 . . ?
C12 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
C12 C13 C14 111.4(4) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C9 C14 H14A 109.4 . . ?
C9 C14 H14B 109.4 . . ?
C13 C14 C9 111.2(4) . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
N2 C15 H15A 109.2 . . ?
N2 C15 H15B 109.2 . . ?
N2 C15 C16 112.1(4) . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C17 C16 C15 119.3(4) . . ?
C17 C16 C21 118.8(4) . . ?
C21 C16 C15 121.9(5) . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.8(5) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(5) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C20 118.1(5) . . ?
C18 C19 C22 121.0(5) . . ?
C20 C19 C22 120.9(4) . . ?
K1 C20 H20 63.4 3_455 . ?
C19 C20 K1 85.7(3) . 3_455 ?
C19 C20 H20 119.3 . . ?
C21 C20 K1 120.9(4) . 3_455 ?
C21 C20 C19 121.4(4) . . ?
C21 C20 H20 119.3 . . ?
C16 C21 H21 119.7 . . ?
C20 C21 C16 120.6(5) . . ?
C20 C21 H21 119.7 . . ?
O3 C22 K1 55.1(3) . 3_455 ?
O3 C22 C19 115.4(5) . . ?
O4 C22 K1 131.4(3) . 3_455 ?
O4 C22 O3 123.9(4) . . ?
O4 C22 C19 120.7(4) . . ?
C19 C22 K1 82.3(3) . 3_455 ?
N2 C23 H23A 109.4 . . ?
N2 C23 H23B 109.4 . . ?
N2 C23 C24 111.1(4) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C25 C24 C23 122.1(4) . . ?
C25 C24 C29 118.9(5) . . ?
C29 C24 C23 119.0(5) . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.6(5) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.0(5) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 C28 118.2(5) . . ?
C26 C27 C30 122.6(5) . . ?
C28 C27 C30 119.1(4) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.7(5) . . ?
C29 C28 H28 119.6 . . ?
C24 C29 H29 119.7 . . ?
C28 C29 C24 120.5(5) . . ?
C28 C29 H29 119.7 . . ?
O5 C30 K1 40.9(2) . 5_666 ?
O5 C30 O6 125.0(4) . . ?
O5 C30 C27 119.0(4) . . ?
O6 C30 K1 101.9(3) . 5_666 ?
O6 C30 C27 116.0(4) . . ?
C27 C30 K1 126.8(3) . 5_666 ?
N1 C31 H31A 108.9 . . ?
N1 C31 H31B 108.9 . . ?
N1 C31 C32 113.5(4) . . ?
H31A C31 H31B 107.7 . . ?
C32 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C33 C32 C31 122.3(4) . . ?
C37 C32 C31 120.0(5) . . ?
C37 C32 C33 117.7(5) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.5(5) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.3(5) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 K2 121.0(3) . 2_656 ?
C34 C35 C38 118.8(5) . . ?
C36 C35 K2 74.0(3) . 2_656 ?
C36 C35 C34 119.5(4) . . ?
C36 C35 C38 121.6(4) . . ?
C38 C35 K2 75.1(3) . 2_656 ?
K2 C36 H36 71.4 2_656 . ?
C35 C36 K2 82.8(3) . 2_656 ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.7(5) . . ?
C37 C36 K2 116.5(4) . 2_656 ?
C37 C36 H36 120.1 . . ?
C32 C37 C36 122.2(5) . . ?
C32 C37 H37 118.9 . . ?
C36 C37 H37 118.9 . . ?
O7 C38 K2 54.4(3) . 2_656 ?
O7 C38 C35 113.4(5) . . ?
O8 C38 K2 134.0(3) . 2_656 ?
O8 C38 O7 124.3(4) . . ?
O8 C38 C35 122.3(4) . . ?
C35 C38 K2 79.5(3) . 2_656 ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
N4B C40A H40A 109.5 . . ?
N4B C40A H40B 109.5 . . ?
N4B C40A H40C 109.5 . . ?
O9 C42 N3 127.7(12) . . ?
O9 C42 H42 116.2 . . ?
N3 C42 H42 116.2 . . ?
N3 C43 H43A 109.5 . . ?
N3 C43 H43B 109.5 . . ?
N3 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39B O10B K1 116.8(8) . . ?
C39B N4B C40A 112(2) . . ?
C39B N4B C41B 127.3(15) . . ?
C41B N4B C40A 120(2) . . ?
O10B C39B N4B 129.2(14) . . ?
O10B C39B H39B 115.4 . . ?
N4B C39B H39B 115.4 . . ?
N4B C41B H41A 109.5 . . ?
N4B C41B H41B 109.5 . . ?
N4B C41B H41C 109.5 . . ?
H41A C41B H41B 109.5 . . ?
H41A C41B H41C 109.5 . . ?
H41B C41B H41C 109.5 . . ?
N3 C42A H42A 109.5 . . ?
N3 C42A H42B 109.5 . . ?
N3 C42A H42C 109.5 . . ?
H42A C42A H42B 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C39A O10A K1 156.3(12) . . ?
C39A N4A C41A 121.6(12) . . ?
C39A N4A C40B 117.0(18) . . ?
C40B N4A C41A 121(2) . . ?
O10A C39A N4A 124.4(13) . . ?
O10A C39A H39A 117.8 . . ?
N4A C39A H39A 117.8 . . ?
N4A C41A H41D 109.5 . . ?
N4A C41A H41E 109.5 . . ?
N4A C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
N3 C42B H42D 109.5 . . ?
N3 C42B H42F 109.5 . . ?
N3 C42B H42E 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42D C42B H42E 109.5 . . ?
H42F C42B H42E 109.5 . . ?
N4A C40B H40D 109.5 . . ?
N4A C40B H40E 109.5 . . ?
N4A C40B H40F 109.5 . . ?
H40D C40B H40E 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 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
Co1 O2 C1 O1 -5.3(4) 6_565 . . . ?
Co1 O2 C1 C2 172.5(3) 6_565 . . . ?
Co1 O3 C22 K1 122.0(3) 8_465 . . 3_455 ?
Co1 O3 C22 O4 1.7(7) 8_465 . . . ?
Co1 O3 C22 C19 -178.7(3) 8_465 . . . ?
Co1 O6 C30 K1 30.5(4) 3_455 . . 5_666 ?
Co1 O6 C30 O5 -6.8(7) 3_455 . . . ?
Co1 O6 C30 C27 172.1(3) 3_455 . . . ?
Co1 O7 C38 K2 126.2(3) . . . 2_656 ?
Co1 O7 C38 O8 3.2(6) . . . . ?
Co1 O7 C38 C35 -177.4(3) . . . . ?
K1 O1 C1 O2 107.1(5) . . . . ?
K1 O1 C1 C2 -70.6(6) . . . . ?
K1 O2 C1 O1 109.1(5) 4_655 . . . ?
K1 O2 C1 C2 -73.1(5) 4_655 . . . ?
K1 O3 C22 O4 -120.2(5) 3_455 . . . ?
K1 O3 C22 C19 59.3(4) 3_455 . . . ?
K1 O5 C30 O6 64.9(6) 5_666 . . . ?
K1 O5 C30 C27 -114.0(4) 5_666 . . . ?
K1 O8 C38 K2 -50.2(10) 7_656 . . 2_656 ?
K1 O8 C38 O7 21.0(11) 7_656 . . . ?
K1 O8 C38 C35 -158.3(6) 7_656 . . . ?
K1 C20 C21 C16 -105.0(5) 3_455 . . . ?
K1 O10B C39B N4B 169.1(12) . . . . ?
K1 O10A C39A N4A -42(4) . . . . ?
K2 O1 C1 O2 -92.6(5) 5_666 . . . ?
K2 O1 C1 C2 89.6(5) 5_666 . . . ?
K2 O2 C1 O1 -117.2(4) 8_565 . . . ?
K2 O2 C1 C2 60.6(5) 8_565 . . . ?
K2 O4 C22 K1 -52.8(9) 6_575 . . 3_455 ?
K2 O4 C22 O3 18.3(11) 6_575 . . . ?
K2 O4 C22 C19 -161.3(5) 6_575 . . . ?
K2 O5 C30 K1 -113.4(4) . . . 5_666 ?
K2 O5 C30 O6 -48.5(7) . . . . ?
K2 O5 C30 C27 132.6(4) . . . . ?
K2 O7 C38 O8 -123.0(5) 2_656 . . . ?
K2 O7 C38 C35 56.4(4) 2_656 . . . ?
K2 O9 C42 N3 154.0(14) . . . . ?
K2 C35 C36 C37 -116.4(6) 2_656 . . . ?
K2 C35 C38 O7 -43.5(4) 2_656 . . . ?
K2 C35 C38 O8 135.9(5) 2_656 . . . ?
K2 C36 C37 C32 -98.5(6) 2_656 . . . ?
O1 C1 C2 C3 -165.3(4) . . . . ?
O1 C1 C2 C7 17.7(7) . . . . ?
O2 C1 C2 C3 16.9(6) . . . . ?
O2 C1 C2 C7 -160.1(5) . . . . ?
N1 C9 C10 C11 -175.5(4) . . . . ?
N1 C9 C14 C13 174.2(4) . . . . ?
N1 C31 C32 C33 19.2(7) . . . . ?
N1 C31 C32 C37 -161.6(5) . . . . ?
N2 C12 C13 C14 176.3(4) . . . . ?
N2 C15 C16 C17 -43.9(6) . . . . ?
N2 C15 C16 C21 139.0(5) . . . . ?
N2 C23 C24 C25 -50.5(6) . . . . ?
N2 C23 C24 C29 129.4(5) . . . . ?
C1 C2 C3 C4 -178.1(4) . . . . ?
C1 C2 C7 C6 177.6(5) . . . . ?
C2 C3 C4 C5 0.7(7) . . . . ?
C3 C2 C7 C6 0.5(8) . . . . ?
C3 C4 C5 C6 0.2(7) . . . . ?
C3 C4 C5 C8 178.3(4) . . . . ?
C4 C5 C6 C7 -0.8(9) . . . . ?
C4 C5 C8 N1 -136.3(5) . . . . ?
C5 C6 C7 C2 0.5(9) . . . . ?
C6 C5 C8 N1 41.7(7) . . . . ?
C7 C2 C3 C4 -1.0(7) . . . . ?
C8 N1 C9 C10 -52.6(6) . . . . ?
C8 N1 C9 C14 72.6(5) . . . . ?
C8 N1 C31 C32 -154.6(4) . . . . ?
C8 C5 C6 C7 -178.9(5) . . . . ?
C9 N1 C8 C5 -159.4(4) . . . . ?
C9 N1 C31 C32 72.6(5) . . . . ?
C9 C10 C11 C12 -58.7(5) . . . . ?
C10 C9 C14 C13 -57.2(5) . . . . ?
C10 C11 C12 N2 -173.7(4) . . . . ?
C10 C11 C12 C13 57.2(5) . . . . ?
C11 C12 C13 C14 -56.7(5) . . . . ?
C12 N2 C15 C16 -70.9(5) . . . . ?
C12 N2 C23 C24 164.9(4) . . . . ?
C12 C13 C14 C9 56.5(5) . . . . ?
C14 C9 C10 C11 58.7(5) . . . . ?
C15 N2 C12 C11 157.3(4) . . . . ?
C15 N2 C12 C13 -75.6(5) . . . . ?
C15 N2 C23 C24 -67.7(5) . . . . ?
C15 C16 C17 C18 -177.4(5) . . . . ?
C15 C16 C21 C20 177.2(5) . . . . ?
C16 C17 C18 C19 0.2(9) . . . . ?
C17 C16 C21 C20 0.0(8) . . . . ?
C17 C18 C19 C20 0.1(8) . . . . ?
C17 C18 C19 C22 178.9(5) . . . . ?
C18 C19 C20 K1 123.6(5) . . . 3_455 ?
C18 C19 C20 C21 -0.3(8) . . . . ?
C18 C19 C22 K1 -124.2(5) . . . 3_455 ?
C18 C19 C22 O3 -169.6(5) . . . . ?
C18 C19 C22 O4 10.0(8) . . . . ?
C19 C20 C21 C16 0.2(8) . . . . ?
C20 C19 C22 K1 54.5(4) . . . 3_455 ?
C20 C19 C22 O3 9.1(7) . . . . ?
C20 C19 C22 O4 -171.3(5) . . . . ?
C21 C16 C17 C18 -0.2(8) . . . . ?
C22 C19 C20 K1 -55.2(4) . . . 3_455 ?
C22 C19 C20 C21 -179.1(5) . . . . ?
C23 N2 C12 C11 -75.4(5) . . . . ?
C23 N2 C12 C13 51.7(6) . . . . ?
C23 N2 C15 C16 160.7(4) . . . . ?
C23 C24 C25 C26 178.5(5) . . . . ?
C23 C24 C29 C28 -178.7(5) . . . . ?
C24 C25 C26 C27 -0.9(8) . . . . ?
C25 C24 C29 C28 1.3(8) . . . . ?
C25 C26 C27 C28 3.2(8) . . . . ?
C25 C26 C27 C30 -175.0(5) . . . . ?
C26 C27 C28 C29 -3.4(8) . . . . ?
C26 C27 C30 K1 122.5(4) . . . 5_666 ?
C26 C27 C30 O5 170.9(5) . . . . ?
C26 C27 C30 O6 -8.1(7) . . . . ?
C27 C28 C29 C24 1.1(9) . . . . ?
C28 C27 C30 K1 -55.7(6) . . . 5_666 ?
C28 C27 C30 O5 -7.3(7) . . . . ?
C28 C27 C30 O6 173.7(5) . . . . ?
C29 C24 C25 C26 -1.4(8) . . . . ?
C30 C27 C28 C29 174.9(5) . . . . ?
C31 N1 C8 C5 70.0(5) . . . . ?
C31 N1 C9 C10 78.0(5) . . . . ?
C31 N1 C9 C14 -156.7(4) . . . . ?
C31 C32 C33 C34 -179.8(5) . . . . ?
C31 C32 C37 C36 -178.5(5) . . . . ?
C32 C33 C34 C35 -1.9(8) . . . . ?
C33 C32 C37 C36 0.7(9) . . . . ?
C33 C34 C35 K2 89.5(6) . . . 2_656 ?
C33 C34 C35 C36 1.1(8) . . . . ?
C33 C34 C35 C38 178.8(5) . . . . ?
C34 C35 C36 K2 117.0(5) . . . 2_656 ?
C34 C35 C36 C37 0.6(8) . . . . ?
C34 C35 C38 K2 -117.5(5) . . . 2_656 ?
C34 C35 C38 O7 -161.0(5) . . . . ?
C34 C35 C38 O8 18.4(7) . . . . ?
C35 C36 C37 C32 -1.5(9) . . . . ?
C36 C35 C38 K2 60.1(5) . . . 2_656 ?
C36 C35 C38 O7 16.6(7) . . . . ?
C36 C35 C38 O8 -164.0(5) . . . . ?
C37 C32 C33 C34 1.1(8) . . . . ?
C38 C35 C36 K2 -60.6(5) . . . 2_656 ?
C38 C35 C36 C37 -177.1(5) . . . . ?
C40A N4B C39B O10B 0(3) . . . . ?
C43 N3 C42 O9 10(3) . . . . ?
C41B N4B C39B O10B -178.0(14) . . . . ?
C42A N3 C42 O9 167(3) . . . . ?
C41A N4A C39A O10A -2(2) . . . . ?
C42B N3 C42 O9 -159(3) . . . . ?
C40B N4A C39A O10A 175.3(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'




#=END OF CIF


####################################################################### 
# 
# 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_12
_database_code_depnum_ccdc_archive 'CCDC 2042914'
loop_
_audit_author_name
_audit_author_address
'Stuart Batten'
;Monash University
Australia
;
_audit_update_record             
;
2020-11-06 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;
_audit_creation_date             2020-09-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H43.333 N3.333 Na1.333 O9.333 Zr0.667'
_chemical_formula_sum            'C42 H43.33 N3.33 Na1.33 O9.33 Zr0.67'
_chemical_formula_weight         835.60
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 '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                   12.330(3)
_cell_length_b                   18.330(4)
_cell_length_c                   18.920(4)
_cell_angle_alpha                66.42(3)
_cell_angle_beta                 77.02(3)
_cell_angle_gamma                74.70(3)
_cell_volume                     3745.7(17)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    16624
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.232
_cell_measurement_theta_min      1.185
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.996
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   0.4342
_exptl_transmission_factor_min   0.3441
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            141741
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.232
_diffrn_reflns_theta_min         1.185
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'MX1 Beamline Australian Synchrotron'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13952
_reflns_number_total             16624
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.875
_refine_diff_density_min         -1.502
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     770
_refine_ls_number_reflns         16624
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0663
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1271P)²+2.5989P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1925
_refine_ls_wR_factor_ref         0.2055
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C4(H4), C39(H39)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B),
 C51(H51A,H51B)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C15(H15), C16(H16), C19(H19), C20(H20), C22(H22),
 C23(H23), C26(H26), C27(H27), C29(H29), C30(H30), C33(H33), C34(H34), C36(H36),
  C37(H37), C45(H45), C46(H46), C48(H48), C49(H49), C53(H53), C54(H54),
 C57(H57), C58(H58), C59(H59), C62(H62)
2.d Idealised Me refined as rotating group:
 C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C63(H63A,H63B,H63C), C64(H64A,H64B,
 H64C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na -0.61928(11) 0.00237(7) 0.46205(7) 0.0491(3) Uani 1 1 d . . . . .
Zr1 Zr 0.51073(2) 0.03420(2) 0.23030(2) 0.04180(10) Uani 1 1 d . . . . .
Na2 Na 0.46512(11) 0.09529(8) 0.01531(7) 0.0535(3) Uani 1 1 d . . . . .
O1 O -0.3856(2) 0.97345(14) 0.15919(13) 0.0569(5) Uani 1 1 d . . . . .
O2 O -0.4017(2) 0.97552(16) 0.04461(15) 0.0636(6) Uani 1 1 d . . . . .
O3 O 0.34176(18) 0.89898(13) -0.17968(12) 0.0484(5) Uani 1 1 d . . . . .
O4 O 0.47893(18) 0.86146(12) -0.10938(11) 0.0466(4) Uani 1 1 d . . . . .
O5 O -0.64059(19) 0.13417(13) 0.37998(12) 0.0498(5) Uani 1 1 d . . . . .
O6 O -0.55999(18) 0.13430(12) 0.26223(12) 0.0452(4) Uani 1 1 d . . . . .
O7 O 0.2932(2) 0.12854(19) 0.08029(14) 0.0683(7) Uani 1 1 d . . . . .
O8 O 0.35625(18) 0.05059(13) 0.19311(13) 0.0482(5) Uani 1 1 d . . . . .
O9 O 0.57904(19) -0.04824(14) 0.44723(12) 0.0527(5) Uani 1 1 d . . . . .
O10 O 0.60882(19) -0.00961(13) 0.31931(12) 0.0517(5) Uani 1 1 d . . . . .
O11 O 1.3790(2) -0.03276(14) 0.35722(15) 0.0586(6) Uani 1 1 d . . . . .
O12 O 1.4851(2) -0.09264(13) 0.27992(14) 0.0579(5) Uani 1 1 d . . . . .
O13 O 0.5631(3) 0.1603(2) -0.10191(19) 0.0880(9) Uani 1 1 d . . . . .
O14 O -0.7658(3) -0.05068(19) 0.54567(18) 0.0793(8) Uani 1 1 d . . . . .
N1 N -0.1646(2) 0.34393(14) 0.25642(15) 0.0465(5) Uani 1 1 d . . . . .
N2 N 0.0463(2) 0.62581(14) 0.11681(15) 0.0473(5) Uani 1 1 d . . . . .
N3 N 1.0849(2) -0.35237(15) 0.45561(17) 0.0539(6) Uani 1 1 d . . . . .
N4 N 0.7233(3) 0.1433(2) -0.1835(2) 0.0754(9) Uani 1 1 d . . . . .
N5 N -0.8868(3) -0.03532(17) 0.64960(17) 0.0562(6) Uani 1 1 d . . . . .
C1 C -0.0307(3) 0.56755(18) 0.15681(18) 0.0470(6) Uani 1 1 d . . . . .
H1 H -0.107100 0.599965 0.167910 0.056 Uiso 1 1 calc R U . . .
C2 C 0.0008(3) 0.50399(19) 0.23525(18) 0.0506(7) Uani 1 1 d . . . . .
H2A H 0.076455 0.470494 0.227051 0.061 Uiso 1 1 calc R U . . .
H2B H 0.005251 0.531741 0.269621 0.061 Uiso 1 1 calc R U . . .
C3 C -0.0866(3) 0.4490(2) 0.27480(18) 0.0521(7) Uani 1 1 d . . . . .
H3A H -0.063841 0.408055 0.324923 0.063 Uiso 1 1 calc R U . . .
H3B H -0.161702 0.481764 0.285591 0.063 Uiso 1 1 calc R U . . .
C4 C -0.0942(3) 0.40649(18) 0.22162(18) 0.0465(6) Uani 1 1 d . . . . .
H4 H -0.015295 0.377920 0.209470 0.056 Uiso 1 1 calc R U . . .
C5 C -0.1293(3) 0.46935(19) 0.14414(19) 0.0504(7) Uani 1 1 d . . . . .
H5A H -0.132978 0.441390 0.109770 0.060 Uiso 1 1 calc R U . . .
H5B H -0.205715 0.501465 0.153327 0.060 Uiso 1 1 calc R U . . .
C6 C -0.0445(3) 0.52594(19) 0.10447(18) 0.0501(6) Uani 1 1 d . . . . .
H6A H -0.070700 0.567750 0.055707 0.060 Uiso 1 1 calc R U . . .
H6B H 0.030014 0.494385 0.090642 0.060 Uiso 1 1 calc R U . . .
C7 C 0.0326(3) 0.68278(18) 0.15569(19) 0.0503(6) Uani 1 1 d . . . . .
H7A H 0.098092 0.710512 0.136460 0.060 Uiso 1 1 calc R U . . .
H7B H 0.032534 0.652292 0.212286 0.060 Uiso 1 1 calc R U . . .
C8 C 0.1661(3) 0.58943(18) 0.10296(19) 0.0501(6) Uani 1 1 d . . . . .
H8A H 0.173301 0.545319 0.083615 0.060 Uiso 1 1 calc R U . . .
H8B H 0.199415 0.565901 0.152220 0.060 Uiso 1 1 calc R U . . .
C9 C -0.2774(3) 0.36965(19) 0.29362(19) 0.0493(6) Uani 1 1 d . . . . .
H9A H -0.308641 0.426339 0.262084 0.059 Uiso 1 1 calc R U . . .
H9B H -0.271785 0.367826 0.345709 0.059 Uiso 1 1 calc R U . . .
C10 C -0.1061(3) 0.26781(18) 0.30879(18) 0.0477(6) Uani 1 1 d . . . . .
H10A H -0.160337 0.230721 0.335913 0.057 Uiso 1 1 calc R U . . .
H10B H -0.080045 0.278892 0.348698 0.057 Uiso 1 1 calc R U . . .
C11 C -0.0751(3) 0.74550(18) 0.14241(19) 0.0487(6) Uani 1 1 d . . . . .
C12 C -0.0910(3) 0.8011(2) 0.0681(2) 0.0581(8) Uani 1 1 d . . . . .
H12 H -0.036574 0.796081 0.025065 0.070 Uiso 1 1 calc R U . . .
C13 C -0.1846(3) 0.8637(2) 0.0556(2) 0.0596(8) Uani 1 1 d . . . . .
H13 H -0.194947 0.900340 0.004131 0.072 Uiso 1 1 calc R U . . .
C14 C -0.2635(3) 0.87325(19) 0.11761(19) 0.0490(6) Uani 1 1 d . . . . .
C15 C -0.2520(3) 0.8160(2) 0.1914(2) 0.0572(8) Uani 1 1 d . . . . .
H15 H -0.307674 0.820475 0.234038 0.069 Uiso 1 1 calc R U . . .
C16 C -0.1591(3) 0.7518(2) 0.2035(2) 0.0580(8) Uani 1 1 d . . . . .
H16 H -0.153149 0.711803 0.254134 0.070 Uiso 1 1 calc R U . . .
C17 C -0.3577(3) 0.94564(19) 0.10467(18) 0.0483(6) Uani 1 1 d . . . . .
C18 C 0.2291(3) 0.65431(18) 0.04315(18) 0.0482(6) Uani 1 1 d . . . . .
C19 C 0.1850(3) 0.7044(2) -0.02617(19) 0.0524(7) Uani 1 1 d . . . . .
H19 H 0.119697 0.694949 -0.037374 0.063 Uiso 1 1 calc R U . . .
C20 C 0.2365(3) 0.7676(2) -0.07850(18) 0.0524(7) Uani 1 1 d . . . . .
H20 H 0.205962 0.801639 -0.125463 0.063 Uiso 1 1 calc R U . . .
C21 C 0.3325(3) 0.78194(18) -0.06296(17) 0.0477(6) Uani 1 1 d . . . . .
C22 C 0.3794(3) 0.73047(18) 0.00464(19) 0.0511(7) Uani 1 1 d . . . . .
H22 H 0.446430 0.738514 0.014900 0.061 Uiso 1 1 calc R U . . .
C23 C 0.3270(3) 0.66722(19) 0.05697(19) 0.0523(7) Uani 1 1 d . . . . .
H23 H 0.358827 0.632113 0.103134 0.063 Uiso 1 1 calc R U . . .
C24 C 0.3861(3) 0.85046(18) -0.11924(17) 0.0457(6) Uani 1 1 d . . . . .
C25 C -0.0052(2) 0.22615(17) 0.26739(17) 0.0442(6) Uani 1 1 d . . . . .
C26 C 0.0038(3) 0.24114(19) 0.18835(18) 0.0495(6) Uani 1 1 d . . . . .
H26 H -0.054810 0.278300 0.159548 0.059 Uiso 1 1 calc R U . . .
C27 C 0.0962(3) 0.20296(19) 0.15131(18) 0.0500(6) Uani 1 1 d . . . . .
H27 H 0.101479 0.214619 0.097139 0.060 Uiso 1 1 calc R U . . .
C28 C 0.1827(3) 0.14682(18) 0.19317(17) 0.0466(6) Uani 1 1 d . . . . .
C29 C 0.1739(3) 0.13036(18) 0.27240(17) 0.0460(6) Uani 1 1 d . . . . .
H29 H 0.231059 0.091749 0.301675 0.055 Uiso 1 1 calc R U . . .
C30 C 0.0813(3) 0.17062(17) 0.30844(16) 0.0451(6) Uani 1 1 d . . . . .
H30 H 0.076662 0.160119 0.362324 0.054 Uiso 1 1 calc R U . . .
C31 C 0.2835(3) 0.1077(2) 0.15125(18) 0.0504(7) Uani 1 1 d . . . . .
C32 C -0.3564(2) 0.31521(17) 0.30178(18) 0.0459(6) Uani 1 1 d . . . . .
C33 C -0.3747(3) 0.30693(18) 0.23569(19) 0.0507(7) Uani 1 1 d . . . . .
H33 H -0.338749 0.336449 0.186118 0.061 Uiso 1 1 calc R U . . .
C34 C -0.4445(3) 0.25630(18) 0.24103(18) 0.0486(6) Uani 1 1 d . . . . .
H34 H -0.455453 0.250819 0.195415 0.058 Uiso 1 1 calc R U . . .
C35 C -0.4987(2) 0.21330(17) 0.31363(17) 0.0435(6) Uani 1 1 d . . . . .
C36 C -0.4830(3) 0.22276(18) 0.37930(18) 0.0474(6) Uani 1 1 d . . . . .
H36 H -0.521230 0.195052 0.428691 0.057 Uiso 1 1 calc R U . . .
C37 C -0.4114(3) 0.27267(19) 0.37319(18) 0.0488(6) Uani 1 1 d . . . . .
H37 H -0.399939 0.277768 0.418880 0.059 Uiso 1 1 calc R U . . .
C38 C -0.5720(3) 0.15678(16) 0.32052(17) 0.0439(6) Uani 1 1 d . . . . .
C39 C 1.0233(3) -0.41752(19) 0.4739(2) 0.0537(7) Uani 1 1 d . . . . .
H39 H 0.945603 -0.389858 0.459431 0.064 Uiso 1 1 calc R U . . .
C40 C 1.0726(4) -0.4727(2) 0.4256(2) 0.0631(9) Uani 1 1 d . . . . .
H40A H 1.080892 -0.438842 0.369532 0.076 Uiso 1 1 calc R U . . .
H40B H 1.148711 -0.503699 0.439304 0.076 Uiso 1 1 calc R U . . .
C41 C 1.0064(4) -0.4680(2) 0.5580(2) 0.0616(8) Uani 1 1 d . . . . .
H41A H 0.973118 -0.432264 0.588342 0.074 Uiso 1 1 calc R U . . .
H41B H 1.080808 -0.499117 0.575040 0.074 Uiso 1 1 calc R U . . .
C42 C 1.0594(3) -0.28774(19) 0.38249(19) 0.0512(7) Uani 1 1 d . . . . .
H42A H 1.058859 -0.312418 0.344648 0.061 Uiso 1 1 calc R U . . .
H42B H 1.121133 -0.256417 0.362008 0.061 Uiso 1 1 calc R U . . .
C44 C 0.9472(3) -0.22928(18) 0.38719(18) 0.0484(6) Uani 1 1 d . . . . .
C45 C 0.9060(3) -0.1762(2) 0.31828(19) 0.0540(7) Uani 1 1 d . . . . .
H45 H 0.947415 -0.178554 0.270157 0.065 Uiso 1 1 calc R U . . .
C46 C 0.8064(3) -0.12022(19) 0.31818(18) 0.0507(7) Uani 1 1 d . . . . .
H46 H 0.780005 -0.084211 0.270320 0.061 Uiso 1 1 calc R U . . .
C47 C 0.7441(3) -0.11642(17) 0.38873(17) 0.0455(6) Uani 1 1 d . . . . .
C48 C 0.7837(3) -0.16854(18) 0.45783(18) 0.0504(7) Uani 1 1 d . . . . .
H48 H 0.742202 -0.166010 0.505862 0.060 Uiso 1 1 calc R U . . .
C49 C 0.8850(3) -0.22511(18) 0.45718(18) 0.0510(7) Uani 1 1 d . . . . .
H49 H 0.911696 -0.261085 0.504961 0.061 Uiso 1 1 calc R U . . .
C50 C 0.6357(3) -0.05550(17) 0.38744(16) 0.0440(6) Uani 1 1 d . . . . .
C51 C 1.2041(3) -0.3786(2) 0.4648(3) 0.0688(10) Uani 1 1 d . . . . .
H51A H 1.241601 -0.412425 0.433093 0.083 Uiso 1 1 calc R U . . .
H51B H 1.211543 -0.412733 0.519969 0.083 Uiso 1 1 calc R U . . .
C52 C 1.2647(3) -0.3079(2) 0.4405(2) 0.0607(8) Uani 1 1 d . . . . .
C53 C 1.3582(3) -0.3026(2) 0.3835(3) 0.0678(10) Uani 1 1 d . . . . .
H53 H 1.388351 -0.345417 0.364194 0.081 Uiso 1 1 calc R U . . .
C54 C 1.4078(3) -0.2347(2) 0.3546(3) 0.0649(9) Uani 1 1 d . . . . .
H54 H 1.472940 -0.232159 0.316324 0.078 Uiso 1 1 calc R U . . .
C55 C 1.3635(3) -0.1701(2) 0.3809(2) 0.0555(7) Uani 1 1 d . . . . .
C56 C 1.4100(3) -0.09408(19) 0.3393(2) 0.0532(7) Uani 1 1 d . . . . .
C57 C 1.2742(3) -0.1769(2) 0.4395(2) 0.0609(8) Uani 1 1 d . . . . .
H57 H 1.245674 -0.135023 0.460266 0.073 Uiso 1 1 calc R U . . .
C58 C 1.2244(3) -0.2468(2) 0.4693(2) 0.0647(9) Uani 1 1 d . . . . .
H58 H 1.162156 -0.251208 0.509767 0.078 Uiso 1 1 calc R U . . .
C59 C 0.6299(4) 0.1225(2) -0.1413(2) 0.0695(10) Uani 1 1 d . . . . .
H59 H 0.610995 0.075158 -0.140480 0.083 Uiso 1 1 calc R U . . .
C60 C 0.7974(4) 0.0977(3) -0.2295(3) 0.0747(11) Uani 1 1 d . . . . .
H60A H 0.871595 0.076084 -0.210789 0.112 Uiso 1 1 calc R U . . .
H60B H 0.806942 0.133562 -0.284276 0.112 Uiso 1 1 calc R U . . .
H60C H 0.763793 0.052753 -0.224521 0.112 Uiso 1 1 calc R U . . .
C61 C 0.7592(6) 0.2145(4) -0.1871(4) 0.118(2) Uani 1 1 d . . . . .
H61A H 0.720951 0.263093 -0.225564 0.177 Uiso 1 1 calc R U . . .
H61B H 0.841546 0.208632 -0.202248 0.177 Uiso 1 1 calc R U . . .
H61C H 0.739359 0.219516 -0.135889 0.177 Uiso 1 1 calc R U . . .
C62 C -0.7897(4) -0.0661(2) 0.6176(3) 0.0677(9) Uani 1 1 d . . . . .
H62 H -0.734712 -0.101903 0.650296 0.081 Uiso 1 1 calc R U . . .
C63 C -0.9080(4) -0.0525(3) 0.7334(2) 0.0707(10) Uani 1 1 d . . . . .
H63A H -0.840182 -0.086974 0.757005 0.106 Uiso 1 1 calc R U . . .
H63B H -0.972014 -0.080678 0.756634 0.106 Uiso 1 1 calc R U . . .
H63C H -0.925921 -0.001492 0.742697 0.106 Uiso 1 1 calc R U . . .
C64 C -0.9740(4) 0.0207(2) 0.6041(3) 0.0725(10) Uani 1 1 d . . . . .
H64A H -0.976350 0.075737 0.601151 0.109 Uiso 1 1 calc R U . . .
H64B H -1.047581 0.005371 0.628678 0.109 Uiso 1 1 calc R U . . .
H64C H -0.957183 0.019231 0.551494 0.109 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
Na1 O5 2.272(3) . ?
Na1 O9 2.371(3) 1_455 ?
Na1 O9 2.379(3) 2_556 ?
Na1 O11 2.323(3) 1_355 ?
Na1 O14 2.264(3) . ?
Zr1 O1 2.088(2) 1_645 ?
Zr1 O3 2.276(2) 2_665 ?
Zr1 O4 2.325(2) 2_665 ?
Zr1 O6 2.073(2) 1_655 ?
Zr1 O8 2.084(2) . ?
Zr1 O10 2.065(2) . ?
Zr1 O11 2.618(3) 1_455 ?
Zr1 O12 2.212(2) 1_455 ?
Na2 O2 2.314(3) 1_645 ?
Na2 O2 2.386(3) 2_565 ?
Na2 O4 2.498(2) 2_665 ?
Na2 O7 2.263(3) . ?
Na2 O13 2.289(3) . ?
O1 C17 1.269(4) . ?
O2 C17 1.228(4) . ?
O3 C24 1.268(4) . ?
O4 C24 1.278(4) . ?
O5 C38 1.240(4) . ?
O6 C38 1.291(3) . ?
O7 C31 1.226(4) . ?
O8 C31 1.299(4) . ?
O9 C50 1.226(4) . ?
O10 C50 1.287(3) . ?
O11 C56 1.243(4) . ?
O12 C56 1.282(4) . ?
O13 C59 1.245(5) . ?
O14 C62 1.254(5) . ?
N1 C4 1.472(4) . ?
N1 C9 1.460(4) . ?
N1 C10 1.460(4) . ?
N2 C1 1.477(4) . ?
N2 C7 1.458(4) . ?
N2 C8 1.463(4) . ?
N3 C39 1.468(4) . ?
N3 C42 1.451(4) . ?
N3 C51 1.447(5) . ?
N4 C59 1.297(5) . ?
N4 C60 1.454(5) . ?
N4 C61 1.458(6) . ?
N5 C62 1.308(5) . ?
N5 C63 1.462(5) . ?
N5 C64 1.441(5) . ?
C1 H1 1.0000 . ?
C1 C2 1.532(4) . ?
C1 C6 1.530(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.531(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.528(4) . ?
C4 H4 1.0000 . ?
C4 C5 1.528(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.526(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C11 1.504(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C18 1.522(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C32 1.513(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C25 1.511(4) . ?
C11 C12 1.388(5) . ?
C11 C16 1.388(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(5) . ?
C14 C15 1.381(5) . ?
C14 C17 1.492(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(5) . ?
C16 H16 0.9500 . ?
C18 C19 1.397(4) . ?
C18 C23 1.386(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(5) . ?
C21 C22 1.392(4) . ?
C21 C24 1.483(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(4) . ?
C23 H23 0.9500 . ?
C25 C26 1.392(4) . ?
C25 C30 1.394(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.376(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.404(4) . ?
C28 C29 1.390(4) . ?
C28 C31 1.494(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(4) . ?
C30 H30 0.9500 . ?
C32 C33 1.391(4) . ?
C32 C37 1.385(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.385(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.398(4) . ?
C35 C36 1.382(4) . ?
C35 C38 1.497(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.387(4) . ?
C37 H37 0.9500 . ?
C39 H39 1.0000 . ?
C39 C40 1.547(5) . ?
C39 C41 1.484(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.544(5) 2_746 ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C44 1.519(4) . ?
C44 C45 1.388(5) . ?
C44 C49 1.393(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.377(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.401(4) . ?
C47 C48 1.379(4) . ?
C47 C50 1.496(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.398(4) . ?
C49 H49 0.9500 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.527(5) . ?
C52 C53 1.385(6) . ?
C52 C58 1.366(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.388(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.400(5) . ?
C55 C56 1.493(4) . ?
C55 C57 1.368(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.422(5) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
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 H62 0.9500 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 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
O5 Na1 O9 86.21(9) . 2_556 ?
O5 Na1 O9 104.58(10) . 1_455 ?
O5 Na1 O11 88.18(9) . 1_355 ?
O9 Na1 O9 84.37(9) 1_455 2_556 ?
O11 Na1 O9 85.72(10) 1_355 1_455 ?
O11 Na1 O9 167.02(10) 1_355 2_556 ?
O14 Na1 O5 122.25(12) . . ?
O14 Na1 O9 132.71(12) . 1_455 ?
O14 Na1 O9 91.94(11) . 2_556 ?
O14 Na1 O11 100.95(12) . 1_355 ?
O1 Zr1 O3 76.98(9) 1_645 2_665 ?
O1 Zr1 O4 77.95(9) 1_645 2_665 ?
O1 Zr1 O11 124.63(8) 1_645 1_455 ?
O1 Zr1 O12 71.97(10) 1_645 1_455 ?
O3 Zr1 O4 56.65(8) 2_665 2_665 ?
O3 Zr1 O11 145.24(8) 2_665 1_455 ?
O4 Zr1 O11 145.99(8) 2_665 1_455 ?
O6 Zr1 O1 154.77(9) 1_655 1_645 ?
O6 Zr1 O3 81.36(8) 1_655 2_665 ?
O6 Zr1 O4 79.41(8) 1_655 2_665 ?
O6 Zr1 O8 86.94(9) 1_655 . ?
O6 Zr1 O11 80.60(8) 1_655 1_455 ?
O6 Zr1 O12 133.23(9) 1_655 1_455 ?
O8 Zr1 O1 98.39(9) . 1_645 ?
O8 Zr1 O3 132.93(8) . 2_665 ?
O8 Zr1 O4 76.45(9) . 2_665 ?
O8 Zr1 O11 75.27(8) . 1_455 ?
O8 Zr1 O12 80.00(9) . 1_455 ?
O10 Zr1 O1 98.71(10) . 1_645 ?
O10 Zr1 O3 75.59(8) . 2_665 ?
O10 Zr1 O4 131.81(8) . 2_665 ?
O10 Zr1 O6 88.18(9) . 1_655 ?
O10 Zr1 O8 149.64(9) . . ?
O10 Zr1 O11 74.37(8) . 1_455 ?
O10 Zr1 O12 81.70(9) . 1_455 ?
O12 Zr1 O3 137.90(9) 1_455 2_665 ?
O12 Zr1 O4 138.25(9) 1_455 2_665 ?
O12 Zr1 O11 52.67(9) 1_455 1_455 ?
O2 Na2 O2 79.34(10) 1_645 2_565 ?
O2 Na2 O4 165.02(10) 2_565 2_665 ?
O2 Na2 O4 93.20(9) 1_645 2_665 ?
O7 Na2 O2 130.47(12) . 1_645 ?
O7 Na2 O2 95.52(11) . 2_565 ?
O7 Na2 O4 79.36(9) . 2_665 ?
O7 Na2 O13 133.99(14) . . ?
O13 Na2 O2 95.43(13) . 1_645 ?
O13 Na2 O2 89.43(12) . 2_565 ?
O13 Na2 O4 104.30(12) . 2_665 ?
C17 O1 Zr1 158.0(2) . 1_465 ?
Na2 O2 Na2 100.66(10) 1_465 2_565 ?
C17 O2 Na2 122.8(2) . 1_465 ?
C17 O2 Na2 126.8(2) . 2_565 ?
C24 O3 Zr1 93.75(18) . 2_665 ?
Zr1 O4 Na2 107.64(9) 2_665 2_665 ?
C24 O4 Zr1 91.25(17) . 2_665 ?
C24 O4 Na2 134.73(19) . 2_665 ?
C38 O5 Na1 121.3(2) . . ?
C38 O6 Zr1 140.28(19) . 1_455 ?
C31 O7 Na2 118.7(2) . . ?
C31 O8 Zr1 140.0(2) . . ?
Na1 O9 Na1 95.63(9) 1_655 2_556 ?
C50 O9 Na1 130.6(2) . 2_556 ?
C50 O9 Na1 124.9(2) . 1_655 ?
C50 O10 Zr1 154.7(2) . . ?
Na1 O11 Zr1 115.17(10) 1_755 1_655 ?
C56 O11 Na1 137.9(2) . 1_755 ?
C56 O11 Zr1 85.0(2) . 1_655 ?
C56 O12 Zr1 103.2(2) . 1_655 ?
C59 O13 Na2 121.9(3) . . ?
C62 O14 Na1 129.5(3) . . ?
C9 N1 C4 114.8(2) . . ?
C9 N1 C10 111.0(2) . . ?
C10 N1 C4 112.4(2) . . ?
C7 N2 C1 111.7(2) . . ?
C7 N2 C8 110.7(3) . . ?
C8 N2 C1 115.2(2) . . ?
C42 N3 C39 110.8(3) . . ?
C51 N3 C39 115.5(3) . . ?
C51 N3 C42 115.2(3) . . ?
C59 N4 C60 122.5(4) . . ?
C59 N4 C61 121.1(4) . . ?
C60 N4 C61 116.3(4) . . ?
C62 N5 C63 120.7(4) . . ?
C62 N5 C64 122.0(4) . . ?
C64 N5 C63 117.2(3) . . ?
N2 C1 H1 106.6 . . ?
N2 C1 C2 114.6(2) . . ?
N2 C1 C6 111.8(2) . . ?
C2 C1 H1 106.6 . . ?
C6 C1 H1 106.6 . . ?
C6 C1 C2 110.1(2) . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 C1 111.3(3) . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C2 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 C2 109.5(3) . . ?
C4 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
N1 C4 C3 115.2(2) . . ?
N1 C4 H4 106.3 . . ?
N1 C4 C5 112.1(2) . . ?
C3 C4 H4 106.3 . . ?
C5 C4 C3 110.0(2) . . ?
C5 C4 H4 106.3 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 C4 110.5(3) . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C1 C6 H6A 109.2 . . ?
C1 C6 H6B 109.2 . . ?
C5 C6 C1 111.8(3) . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
N2 C7 H7A 109.0 . . ?
N2 C7 H7B 109.0 . . ?
N2 C7 C11 112.7(3) . . ?
H7A C7 H7B 107.8 . . ?
C11 C7 H7A 109.0 . . ?
C11 C7 H7B 109.0 . . ?
N2 C8 H8A 109.8 . . ?
N2 C8 H8B 109.8 . . ?
N2 C8 C18 109.3(2) . . ?
H8A C8 H8B 108.3 . . ?
C18 C8 H8A 109.8 . . ?
C18 C8 H8B 109.8 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 C32 110.8(2) . . ?
H9A C9 H9B 108.1 . . ?
C32 C9 H9A 109.5 . . ?
C32 C9 H9B 109.5 . . ?
N1 C10 H10A 108.9 . . ?
N1 C10 H10B 108.9 . . ?
N1 C10 C25 113.2(2) . . ?
H10A C10 H10B 107.8 . . ?
C25 C10 H10A 108.9 . . ?
C25 C10 H10B 108.9 . . ?
C12 C11 C7 120.2(3) . . ?
C16 C11 C7 121.7(3) . . ?
C16 C11 C12 118.1(3) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.1(3) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C17 120.0(3) . . ?
C15 C14 C13 119.2(3) . . ?
C15 C14 C17 120.8(3) . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C11 C16 C15 120.8(3) . . ?
C11 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
O1 C17 C14 114.8(3) . . ?
O2 C17 O1 124.0(3) . . ?
O2 C17 C14 121.1(3) . . ?
C19 C18 C8 119.3(3) . . ?
C23 C18 C8 121.7(3) . . ?
C23 C18 C19 119.0(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(3) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C24 120.0(3) . . ?
C22 C21 C20 119.7(3) . . ?
C22 C21 C24 120.3(3) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.3(3) . . ?
C23 C22 H22 120.4 . . ?
C18 C23 C22 121.3(3) . . ?
C18 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
O3 C24 Zr1 58.04(15) . 2_665 ?
O3 C24 O4 118.1(3) . . ?
O3 C24 C21 120.5(3) . . ?
O4 C24 Zr1 60.25(15) . 2_665 ?
O4 C24 C21 121.4(3) . . ?
C21 C24 Zr1 174.3(2) . 2_665 ?
C26 C25 C10 121.6(3) . . ?
C26 C25 C30 118.3(3) . . ?
C30 C25 C10 120.1(3) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.0(3) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.3(3) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C31 119.3(3) . . ?
C29 C28 C27 119.2(3) . . ?
C29 C28 C31 121.4(3) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.6(3) . . ?
C30 C29 H29 120.2 . . ?
C25 C30 H30 119.2 . . ?
C29 C30 C25 121.5(3) . . ?
C29 C30 H30 119.2 . . ?
O7 C31 O8 122.9(3) . . ?
O7 C31 C28 119.8(3) . . ?
O8 C31 C28 117.3(3) . . ?
C33 C32 C9 119.4(3) . . ?
C37 C32 C9 122.3(3) . . ?
C37 C32 C33 118.3(3) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 121.0(3) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 119.9(3) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C38 120.5(3) . . ?
C36 C35 C34 119.3(3) . . ?
C36 C35 C38 120.2(3) . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.1(3) . . ?
C37 C36 H36 120.0 . . ?
C32 C37 C36 121.3(3) . . ?
C32 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
O5 C38 O6 123.2(3) . . ?
O5 C38 C35 120.1(3) . . ?
O6 C38 C35 116.8(3) . . ?
N3 C39 H39 105.9 . . ?
N3 C39 C40 114.4(3) . . ?
N3 C39 C41 114.1(3) . . ?
C40 C39 H39 105.9 . . ?
C41 C39 H39 105.9 . . ?
C41 C39 C40 109.9(3) . . ?
C39 C40 H40A 109.6 . . ?
C39 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
C41 C40 C39 110.2(3) 2_746 . ?
C41 C40 H40A 109.6 2_746 . ?
C41 C40 H40B 109.6 2_746 . ?
C39 C41 C40 111.2(3) . 2_746 ?
C39 C41 H41A 109.4 . . ?
C39 C41 H41B 109.4 . . ?
C40 C41 H41A 109.4 2_746 . ?
C40 C41 H41B 109.4 2_746 . ?
H41A C41 H41B 108.0 . . ?
N3 C42 H42A 108.5 . . ?
N3 C42 H42B 108.5 . . ?
N3 C42 C44 115.1(3) . . ?
H42A C42 H42B 107.5 . . ?
C44 C42 H42A 108.5 . . ?
C44 C42 H42B 108.5 . . ?
C45 C44 C42 118.3(3) . . ?
C45 C44 C49 118.5(3) . . ?
C49 C44 C42 123.2(3) . . ?
C44 C45 H45 119.3 . . ?
C46 C45 C44 121.4(3) . . ?
C46 C45 H45 119.3 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 119.9(3) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 C50 119.1(3) . . ?
C48 C47 C46 119.5(3) . . ?
C48 C47 C50 121.3(3) . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.0(3) . . ?
C49 C48 H48 120.0 . . ?
C44 C49 C48 120.7(3) . . ?
C44 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
O9 C50 O10 122.7(3) . . ?
O9 C50 C47 122.0(3) . . ?
O10 C50 C47 115.3(3) . . ?
N3 C51 H51A 109.0 . . ?
N3 C51 H51B 109.0 . . ?
N3 C51 C52 112.9(3) . . ?
H51A C51 H51B 107.8 . . ?
C52 C51 H51A 109.0 . . ?
C52 C51 H51B 109.0 . . ?
C53 C52 C51 118.8(4) . . ?
C58 C52 C51 121.8(4) . . ?
C58 C52 C53 119.2(3) . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 120.0(4) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 119.5 . . ?
C53 C54 C55 121.1(4) . . ?
C55 C54 H54 119.5 . . ?
C54 C55 C56 118.2(3) . . ?
C57 C55 C54 118.8(3) . . ?
C57 C55 C56 122.8(3) . . ?
O11 C56 Zr1 68.72(19) . 1_655 ?
O11 C56 O12 118.8(3) . . ?
O11 C56 C55 124.6(3) . . ?
O12 C56 Zr1 50.29(16) . 1_655 ?
O12 C56 C55 116.5(3) . . ?
C55 C56 Zr1 165.6(2) . 1_655 ?
C55 C57 H57 120.2 . . ?
C55 C57 C58 119.7(4) . . ?
C58 C57 H57 120.2 . . ?
C52 C58 C57 121.1(4) . . ?
C52 C58 H58 119.5 . . ?
C57 C58 H58 119.5 . . ?
O13 C59 N4 124.7(4) . . ?
O13 C59 H59 117.7 . . ?
N4 C59 H59 117.7 . . ?
N4 C60 H60A 109.5 . . ?
N4 C60 H60B 109.5 . . ?
N4 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N4 C61 H61A 109.5 . . ?
N4 C61 H61B 109.5 . . ?
N4 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O14 C62 N5 123.1(4) . . ?
O14 C62 H62 118.5 . . ?
N5 C62 H62 118.5 . . ?
N5 C63 H63A 109.5 . . ?
N5 C63 H63B 109.5 . . ?
N5 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N5 C64 H64A 109.5 . . ?
N5 C64 H64B 109.5 . . ?
N5 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 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
Na1 O5 C38 O6 66.7(4) . . . . ?
Na1 O5 C38 C35 -113.7(3) . . . . ?
Na1 O9 C50 O10 28.5(4) 1_655 . . . ?
Na1 O9 C50 O10 -110.5(3) 2_556 . . . ?
Na1 O9 C50 C47 -154.1(2) 1_655 . . . ?
Na1 O9 C50 C47 66.9(4) 2_556 . . . ?
Na1 O11 C56 Zr1 -122.7(3) 1_755 . . 1_655 ?
Na1 O11 C56 O12 -118.3(3) 1_755 . . . ?
Na1 O11 C56 C55 63.5(5) 1_755 . . . ?
Na1 O14 C62 N5 122.7(4) . . . . ?
Zr1 O1 C17 O2 26.8(8) 1_465 . . . ?
Zr1 O1 C17 C14 -154.5(5) 1_465 . . . ?
Zr1 O3 C24 O4 5.0(3) 2_665 . . . ?
Zr1 O3 C24 C21 -173.6(2) 2_665 . . . ?
Zr1 O4 C24 O3 -4.9(3) 2_665 . . . ?
Zr1 O4 C24 C21 173.7(3) 2_665 . . . ?
Zr1 O6 C38 O5 -75.3(4) 1_455 . . . ?
Zr1 O6 C38 C35 105.1(3) 1_455 . . . ?
Zr1 O8 C31 O7 84.7(4) . . . . ?
Zr1 O8 C31 C28 -97.1(4) . . . . ?
Zr1 O10 C50 O9 -69.2(6) . . . . ?
Zr1 O10 C50 C47 113.3(5) . . . . ?
Zr1 O11 C56 O12 4.4(3) 1_655 . . . ?
Zr1 O11 C56 C55 -173.8(3) 1_655 . . . ?
Zr1 O12 C56 O11 -5.4(4) 1_655 . . . ?
Zr1 O12 C56 C55 173.0(2) 1_655 . . . ?
Na2 O2 C17 O1 -133.9(3) 2_565 . . . ?
Na2 O2 C17 O1 5.2(5) 1_465 . . . ?
Na2 O2 C17 C14 47.4(4) 2_565 . . . ?
Na2 O2 C17 C14 -173.4(2) 1_465 . . . ?
Na2 O4 C24 Zr1 116.6(2) 2_665 . . 2_665 ?
Na2 O4 C24 O3 111.7(3) 2_665 . . . ?
Na2 O4 C24 C21 -69.7(4) 2_665 . . . ?
Na2 O7 C31 O8 -18.6(4) . . . . ?
Na2 O7 C31 C28 163.3(2) . . . . ?
Na2 O13 C59 N4 -144.9(4) . . . . ?
N1 C4 C5 C6 -172.0(2) . . . . ?
N1 C9 C32 C33 -57.6(4) . . . . ?
N1 C9 C32 C37 122.2(3) . . . . ?
N1 C10 C25 C26 -23.0(4) . . . . ?
N1 C10 C25 C30 157.6(3) . . . . ?
N2 C1 C2 C3 176.9(3) . . . . ?
N2 C1 C6 C5 -176.8(2) . . . . ?
N2 C7 C11 C12 -64.5(4) . . . . ?
N2 C7 C11 C16 118.0(3) . . . . ?
N2 C8 C18 C19 -49.3(4) . . . . ?
N2 C8 C18 C23 128.1(3) . . . . ?
N3 C39 C40 C41 -173.0(3) . . . 2_746 ?
N3 C39 C41 C40 172.2(3) . . . 2_746 ?
N3 C42 C44 C45 -167.3(3) . . . . ?
N3 C42 C44 C49 14.2(4) . . . . ?
N3 C51 C52 C53 -122.9(4) . . . . ?
N3 C51 C52 C58 52.3(5) . . . . ?
C1 N2 C7 C11 -73.8(3) . . . . ?
C1 N2 C8 C18 164.5(3) . . . . ?
C1 C2 C3 C4 58.7(4) . . . . ?
C2 C1 C6 C5 54.5(3) . . . . ?
C2 C3 C4 N1 172.7(3) . . . . ?
C2 C3 C4 C5 -59.5(3) . . . . ?
C3 C4 C5 C6 58.4(3) . . . . ?
C4 N1 C9 C32 159.9(3) . . . . ?
C4 N1 C10 C25 -66.3(3) . . . . ?
C4 C5 C6 C1 -56.2(3) . . . . ?
C6 C1 C2 C3 -55.9(3) . . . . ?
C7 N2 C1 C2 -71.6(3) . . . . ?
C7 N2 C1 C6 162.1(3) . . . . ?
C7 N2 C8 C18 -67.6(3) . . . . ?
C7 C11 C12 C13 -174.2(3) . . . . ?
C7 C11 C16 C15 172.4(3) . . . . ?
C8 N2 C1 C2 55.9(4) . . . . ?
C8 N2 C1 C6 -70.4(3) . . . . ?
C8 N2 C7 C11 156.3(3) . . . . ?
C8 C18 C19 C20 175.0(3) . . . . ?
C8 C18 C23 C22 -175.1(3) . . . . ?
C9 N1 C4 C3 50.0(4) . . . . ?
C9 N1 C4 C5 -76.9(3) . . . . ?
C9 N1 C10 C25 163.6(2) . . . . ?
C9 C32 C33 C34 178.6(3) . . . . ?
C9 C32 C37 C36 -179.6(3) . . . . ?
C10 N1 C4 C3 -78.1(3) . . . . ?
C10 N1 C4 C5 155.0(3) . . . . ?
C10 N1 C9 C32 -71.3(3) . . . . ?
C10 C25 C26 C27 179.8(3) . . . . ?
C10 C25 C30 C29 178.9(3) . . . . ?
C11 C12 C13 C14 1.6(6) . . . . ?
C12 C11 C16 C15 -5.2(5) . . . . ?
C12 C13 C14 C15 -4.9(5) . . . . ?
C12 C13 C14 C17 173.7(3) . . . . ?
C13 C14 C15 C16 3.1(5) . . . . ?
C13 C14 C17 O1 -143.9(3) . . . . ?
C13 C14 C17 O2 34.9(5) . . . . ?
C14 C15 C16 C11 1.9(5) . . . . ?
C15 C14 C17 O1 34.7(4) . . . . ?
C15 C14 C17 O2 -146.6(3) . . . . ?
C16 C11 C12 C13 3.4(5) . . . . ?
C17 C14 C15 C16 -175.4(3) . . . . ?
C18 C19 C20 C21 0.3(5) . . . . ?
C19 C18 C23 C22 2.3(5) . . . . ?
C19 C20 C21 C22 2.1(5) . . . . ?
C19 C20 C21 C24 -179.4(3) . . . . ?
C20 C21 C22 C23 -2.3(5) . . . . ?
C20 C21 C24 O3 3.8(5) . . . . ?
C20 C21 C24 O4 -174.8(3) . . . . ?
C21 C22 C23 C18 0.1(5) . . . . ?
C22 C21 C24 O3 -177.8(3) . . . . ?
C22 C21 C24 O4 3.7(5) . . . . ?
C23 C18 C19 C20 -2.4(5) . . . . ?
C24 C21 C22 C23 179.3(3) . . . . ?
C25 C26 C27 C28 1.1(5) . . . . ?
C26 C25 C30 C29 -0.6(4) . . . . ?
C26 C27 C28 C29 0.0(5) . . . . ?
C26 C27 C28 C31 -178.5(3) . . . . ?
C27 C28 C29 C30 -1.2(4) . . . . ?
C27 C28 C31 O7 4.6(5) . . . . ?
C27 C28 C31 O8 -173.6(3) . . . . ?
C28 C29 C30 C25 1.6(4) . . . . ?
C29 C28 C31 O7 -173.9(3) . . . . ?
C29 C28 C31 O8 7.9(4) . . . . ?
C30 C25 C26 C27 -0.8(5) . . . . ?
C31 C28 C29 C30 177.2(3) . . . . ?
C32 C33 C34 C35 0.7(5) . . . . ?
C33 C32 C37 C36 0.1(5) . . . . ?
C33 C34 C35 C36 0.8(5) . . . . ?
C33 C34 C35 C38 -178.5(3) . . . . ?
C34 C35 C36 C37 -1.9(5) . . . . ?
C34 C35 C38 O5 -162.6(3) . . . . ?
C34 C35 C38 O6 17.0(4) . . . . ?
C35 C36 C37 C32 1.4(5) . . . . ?
C36 C35 C38 O5 18.1(4) . . . . ?
C36 C35 C38 O6 -162.3(3) . . . . ?
C37 C32 C33 C34 -1.2(5) . . . . ?
C38 C35 C36 C37 177.4(3) . . . . ?
C39 N3 C42 C44 79.5(3) . . . . ?
C39 N3 C51 C52 176.8(3) . . . . ?
C40 C39 C41 C40 -57.7(5) . . . 2_746 ?
C41 C39 C40 C41 57.1(5) . . . 2_746 ?
C42 N3 C39 C40 75.4(4) . . . . ?
C42 N3 C39 C41 -156.7(3) . . . . ?
C42 N3 C51 C52 45.5(5) . . . . ?
C42 C44 C45 C46 -178.3(3) . . . . ?
C42 C44 C49 C48 178.3(3) . . . . ?
C44 C45 C46 C47 -0.4(5) . . . . ?
C45 C44 C49 C48 -0.2(5) . . . . ?
C45 C46 C47 C48 0.5(5) . . . . ?
C45 C46 C47 C50 -179.6(3) . . . . ?
C46 C47 C48 C49 -0.5(5) . . . . ?
C46 C47 C50 O9 -178.4(3) . . . . ?
C46 C47 C50 O10 -0.8(4) . . . . ?
C47 C48 C49 C44 0.3(5) . . . . ?
C48 C47 C50 O9 1.5(5) . . . . ?
C48 C47 C50 O10 179.0(3) . . . . ?
C49 C44 C45 C46 0.3(5) . . . . ?
C50 C47 C48 C49 179.7(3) . . . . ?
C51 N3 C39 C40 -57.9(4) . . . . ?
C51 N3 C39 C41 69.9(4) . . . . ?
C51 N3 C42 C44 -147.0(3) . . . . ?
C51 C52 C53 C54 173.4(4) . . . . ?
C51 C52 C58 C57 -172.7(3) . . . . ?
C52 C53 C54 C55 -1.4(6) . . . . ?
C53 C52 C58 C57 2.4(6) . . . . ?
C53 C54 C55 C56 -171.1(4) . . . . ?
C53 C54 C55 C57 4.2(6) . . . . ?
C54 C55 C56 Zr1 24.6(11) . . . 1_655 ?
C54 C55 C56 O11 -179.2(3) . . . . ?
C54 C55 C56 O12 2.5(5) . . . . ?
C54 C55 C57 C58 -3.6(5) . . . . ?
C55 C57 C58 C52 0.4(6) . . . . ?
C56 C55 C57 C58 171.4(3) . . . . ?
C57 C55 C56 Zr1 -150.5(8) . . . 1_655 ?
C57 C55 C56 O11 5.8(5) . . . . ?
C57 C55 C56 O12 -172.5(3) . . . . ?
C58 C52 C53 C54 -1.9(6) . . . . ?
C60 N4 C59 O13 -179.0(4) . . . . ?
C61 N4 C59 O13 0.9(8) . . . . ?
C63 N5 C62 O14 -177.1(3) . . . . ?
C64 N5 C62 O14 -1.3(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 175.9 35.9 ?
2 0.500 0.500 -0.055 971.8 84.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_13
_database_code_depnum_ccdc_archive 'CCDC 2042915'
loop_
_audit_author_name
_audit_author_address
'Stuart Batten'
;Monash University
Australia
;
_audit_update_record             
;
2020-11-06 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;
_audit_creation_date             2020-09-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H44 N2 O17 Zr3, C3 H7 N O'
_chemical_formula_sum            'C43 H51 N3 O18 Zr3'
_chemical_formula_weight         1171.53
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 '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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   29.680(6)
_cell_length_b                   30.610(6)
_cell_length_c                   13.460(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.91(3)
_cell_angle_gamma                90
_cell_volume                     12081(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12570
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.372
_cell_measurement_theta_min      1.897
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.284
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.644
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.4341
_exptl_transmission_factor_min   0.3541
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            132273
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.897
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8520
_reflns_number_total             12570
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'AS QEGUI'
_computing_data_collection       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.157
_refine_diff_density_min         -1.245
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         12570
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0690
_refine_ls_restrained_S_all      1.119
_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)+(0.1356P)²+3.9680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2152
_refine_ls_wR_factor_ref         0.2261
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C21-C20
 1.53 with sigma of 0.02
 N2-C24
 1.429 with sigma of 0.02
 O8-H8 = O9-H9B = O9-H9A
 0.82 with sigma of 0.02
 O7-H7
 0.82 with sigma of 0.02
3. Others
 Fixed Sof: H9A(0.5) H9B(0.5) H1(0.5) O11(0.5) C20(0.5) C21(0.5) H21A(0.5)
 H21B(0.5) H21C(0.5) O12(0.5) N2(0.5) C22(0.5) H22(0.5) C23(0.5) H23A(0.5)
 H23B(0.5) H23C(0.5) C24(0.5) H24A(0.5) H24B(0.5) H24C(0.5)
4.a Rotating group:
 O8(H8), O9(H9A,H9B)
4.b Ternary CH refined with riding coordinates:
 N1(H1), C9(H9)
4.c Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B)
4.d Me refined with riding coordinates:
 C21(H21A,H21B,H21C)
4.e Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7A), C14(H14), C15(H15), C17(H17), C18(H18),
 C22(H22)
4.f Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.44425(2) 0.500000 0.83903(4) 0.06011(18) Uani 1 2 d S T P . .
Zr2 Zr 0.500000 0.58020(2) 1.000000 0.05779(18) Uani 1 2 d S T P . .
Zr3 Zr 0.43555(2) 0.500000 1.09835(4) 0.06072(19) Uani 1 2 d S T P . .
O1 O 0.45101(10) 0.38311(11) 0.0754(2) 0.0681(8) Uani 1 1 d . . . . .
O2 O 0.41056(12) 0.43429(13) 0.1415(3) 0.0840(10) Uani 1 1 d . . . . .
O3 O 0.42259(12) 0.43393(13) 0.7779(2) 0.0829(9) Uani 1 1 d . . . . .
O4 O 0.45853(10) 0.38245(10) 0.8784(2) 0.0671(7) Uani 1 1 d . . . . .
O5 O 0.50409(11) 0.53964(15) 0.8700(3) 0.1034(14) Uani 1 1 d . . . . .
O6 O 0.43983(15) 0.53926(14) 0.9696(2) 0.1017(14) Uani 1 1 d . . . . .
O7 O 0.36924(16) 0.500000 0.8129(4) 0.0848(14) Uani 1 2 d DS T P . .
H7 H 0.3472(11) 0.4807(11) 0.803(3) 0.069(14) Uiso 1 1 d D . . A -1
O8 O 0.36168(15) 0.500000 1.0526(4) 0.0820(13) Uani 1 2 d DS T P . .
H8 H 0.348764 0.527074 1.023366 0.123 Uiso 1 1 d DR U . B -1
O9 O 0.43563(18) 0.500000 1.2623(3) 0.0853(14) Uani 1 2 d DS T P . .
H9A H 0.461594 0.509258 1.292962 0.128 Uiso 0.5 1 d DR U P C -1
H9B H 0.434049 0.473614 1.284091 0.128 Uiso 0.5 1 d DR U P C -1
O10 O 0.45364(18) 0.500000 0.6835(3) 0.0833(14) Uani 1 2 d S T P . .
N1 N 0.33377(16) 0.27526(17) 0.4323(3) 0.0927(15) Uani 1 1 d . . . . .
H1 H 0.332606 0.307231 0.428862 0.111 Uiso 0.5 1 calc R U P . .
C1 C 0.42162(16) 0.39490(19) 0.1262(3) 0.0736(12) Uani 1 1 d . . . . .
C2 C 0.39754(18) 0.36088(19) 0.1772(3) 0.0815(14) Uani 1 1 d . . . . .
C3 C 0.4111(2) 0.3172(2) 0.1726(4) 0.1028(19) Uani 1 1 d . . . . .
H3 H 0.433948 0.309714 0.135717 0.123 Uiso 1 1 calc R U . . .
C4 C 0.3901(2) 0.2846(2) 0.2239(4) 0.108(2) Uani 1 1 d . . . . .
H4 H 0.400833 0.255975 0.226419 0.130 Uiso 1 1 calc R U . . .
C5 C 0.3527(2) 0.2963(2) 0.2711(3) 0.0932(18) Uani 1 1 d . . . . .
C6 C 0.3400(2) 0.3385(2) 0.2737(4) 0.0944(17) Uani 1 1 d . . . . .
H6 H 0.315995 0.345966 0.307478 0.113 Uiso 1 1 calc R U . . .
C7 C 0.36202(19) 0.3715(2) 0.2265(4) 0.0934(16) Uani 1 1 d . . . . .
H7A H 0.352533 0.400424 0.228912 0.112 Uiso 1 1 calc R U . . .
C8 C 0.3288(2) 0.2621(2) 0.3265(3) 0.109(2) Uani 1 1 d . . . . .
H8A H 0.296755 0.260425 0.297971 0.130 Uiso 1 1 calc R U . . .
H8B H 0.342452 0.233611 0.320726 0.130 Uiso 1 1 calc R U . . .
C9 C 0.2958(2) 0.26396(19) 0.4877(4) 0.0886(17) Uani 1 1 d . . . . .
H9 H 0.306534 0.270196 0.558820 0.106 Uiso 1 1 calc R U . . .
C10 C 0.2543(2) 0.2932(2) 0.4553(4) 0.100(2) Uani 1 1 d . . . . .
H10A H 0.263536 0.323635 0.461794 0.120 Uiso 1 1 calc R U . . .
H10B H 0.242363 0.287745 0.385182 0.120 Uiso 1 1 calc R U . . .
C11 C 0.2172(2) 0.2846(2) 0.5194(4) 0.0987(19) Uani 1 1 d . . . . .
H11A H 0.190672 0.302423 0.495721 0.118 Uiso 1 1 calc R U . . .
H11B H 0.228185 0.292363 0.588782 0.118 Uiso 1 1 calc R U . . .
C12 C 0.3772(2) 0.2668(2) 0.4870(4) 0.102(2) Uani 1 1 d . . . . .
H12A H 0.399460 0.267975 0.441399 0.122 Uiso 1 1 calc R U . . .
H12B H 0.377453 0.237326 0.513731 0.122 Uiso 1 1 calc R U . . .
C13 C 0.39165(19) 0.2984(2) 0.5737(4) 0.0836(15) Uani 1 1 d . . . . .
C14 C 0.3757(2) 0.3405(2) 0.5628(4) 0.1001(18) Uani 1 1 d . . . . .
H14 H 0.356005 0.348157 0.504779 0.120 Uiso 1 1 calc R U . . .
C15 C 0.3882(2) 0.37194(19) 0.6358(4) 0.0909(16) Uani 1 1 d . . . . .
H15 H 0.376758 0.400244 0.628133 0.109 Uiso 1 1 calc R U . . .
C16 C 0.41849(17) 0.35978(19) 0.7219(3) 0.0761(13) Uani 1 1 d . . . . .
C17 C 0.4344(2) 0.3185(2) 0.7328(4) 0.0913(15) Uani 1 1 d . . . . .
H17 H 0.454835 0.310680 0.789520 0.110 Uiso 1 1 calc R U . . .
C18 C 0.4202(2) 0.2881(2) 0.6594(4) 0.0931(16) Uani 1 1 d . . . . .
H18 H 0.430423 0.259508 0.668842 0.112 Uiso 1 1 calc R U . . .
C19 C 0.43430(16) 0.39503(18) 0.7991(3) 0.0704(12) Uani 1 1 d . . . . .
O11 O 0.5010(3) 0.4635(4) 0.6147(7) 0.125(3) Uani 0.5 1 d . . P D -1
C20 C 0.4634(4) 0.4802(4) 0.6154(8) 0.103(4) Uani 0.5 1 d D . P D -1
C21 C 0.4258(6) 0.4750(7) 0.5221(10) 0.188(12) Uani 0.5 1 d D . P D -1
H21A H 0.437523 0.458367 0.471425 0.281 Uiso 0.5 1 calc R U P D -1
H21B H 0.399980 0.460170 0.541427 0.281 Uiso 0.5 1 calc R U P D -1
H21C H 0.416531 0.503363 0.495927 0.281 Uiso 0.5 1 calc R U P D -1
O12 O 0.5142(4) 0.4151(2) 0.6760(5) 0.106(3) Uani 0.5 1 d . . P E -2
N2 N 0.4960(4) 0.3722(4) 0.5406(6) 0.093(3) Uani 0.5 1 d D . P E -2
C22 C 0.4989(6) 0.4063(6) 0.5979(13) 0.122(5) Uani 0.5 1 d . . P E -2
H22 H 0.484149 0.430099 0.564428 0.147 Uiso 0.5 1 calc R U P E -2
C23 C 0.5241(7) 0.3379(7) 0.5757(18) 0.151(8) Uani 0.5 1 d . . P E -2
H23A H 0.519655 0.314298 0.528381 0.226 Uiso 0.5 1 calc R U P E -2
H23B H 0.516777 0.328303 0.639252 0.226 Uiso 0.5 1 calc R U P E -2
H23C H 0.555285 0.347319 0.584151 0.226 Uiso 0.5 1 calc R U P E -2
C24 C 0.4685(8) 0.3702(7) 0.4389(11) 0.147(8) Uani 0.5 1 d D . P E -2
H24A H 0.446133 0.393121 0.431997 0.221 Uiso 0.5 1 calc R U P E -2
H24B H 0.453369 0.342416 0.429987 0.221 Uiso 0.5 1 calc R U P E -2
H24C H 0.488052 0.373724 0.389039 0.221 Uiso 0.5 1 calc R U P E -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 Zr3 3.5366(11) 5_667 ?
Zr1 Zr3 3.5397(10) . ?
Zr1 O3 2.240(4) . ?
Zr1 O3 2.240(4) 6_565 ?
Zr1 O5 2.138(4) 6_565 ?
Zr1 O5 2.138(4) . ?
Zr1 O6 2.150(3) 6_565 ?
Zr1 O6 2.150(3) . ?
Zr1 O7 2.200(5) . ?
Zr1 O10 2.154(4) . ?
Zr2 Zr2 0.0000(12) 2_657 ?
Zr2 Zr3 3.4961(8) 6_565 ?
Zr2 Zr3 3.4962(8) 5_667 ?
Zr2 O1 2.205(3) 5_666 ?
Zr2 O1 2.205(3) 6_566 ?
Zr2 O4 2.209(3) 5_667 ?
Zr2 O4 2.209(3) 6_565 ?
Zr2 O5 2.164(4) . ?
Zr2 O5 2.164(4) 2_657 ?
Zr2 O6 2.168(4) . ?
Zr2 O6 2.168(4) 2_657 ?
Zr3 Zr3 0.0000(12) 6_565 ?
Zr3 O2 2.251(4) 1_556 ?
Zr3 O2 2.251(4) 6_566 ?
Zr3 O5 2.151(4) 5_667 ?
Zr3 O5 2.151(4) 2_657 ?
Zr3 O6 2.129(3) 6_565 ?
Zr3 O6 2.129(3) . ?
Zr3 O8 2.184(4) . ?
Zr3 O9 2.207(4) . ?
O1 C1 1.242(5) . ?
O2 C1 1.275(6) . ?
O3 C19 1.261(6) . ?
O4 C19 1.252(5) . ?
O7 H7 0.876(18) . ?
O8 H8 0.9705 . ?
O9 H9A 0.8635 . ?
O9 H9B 0.8629 . ?
O10 C20 1.172(12) . ?
N1 H1 0.9800 . ?
N1 C8 1.464(6) . ?
N1 C9 1.485(6) . ?
N1 C12 1.406(8) . ?
C1 C2 1.489(7) . ?
C2 C3 1.399(8) . ?
C2 C7 1.370(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.412(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.408(8) . ?
C5 C6 1.349(9) . ?
C5 C8 1.523(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.409(8) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9 0.9800 . ?
C9 C10 1.531(9) . ?
C9 C11 1.536(7) 7_556 ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.523(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.527(7) . ?
C13 C14 1.373(9) . ?
C13 C18 1.358(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.403(7) . ?
C16 C17 1.348(8) . ?
C16 C19 1.521(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.374(7) . ?
C18 H18 0.9300 . ?
O11 C20 1.227(14) . ?
C20 C21 1.555(14) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
O12 C22 1.112(18) . ?
N2 C22 1.292(19) . ?
N2 C23 1.38(2) . ?
N2 C24 1.482(14) . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Zr3 Zr1 Zr3 89.43(3) 5_667 . ?
O3 Zr1 Zr3 107.57(9) 6_565 . ?
O3 Zr1 Zr3 108.01(10) . 5_667 ?
O3 Zr1 Zr3 107.57(9) . . ?
O3 Zr1 Zr3 108.01(10) 6_565 5_667 ?
O3 Zr1 O3 129.07(18) 6_565 . ?
O5 Zr1 Zr3 89.60(12) . . ?
O5 Zr1 Zr3 34.58(11) 6_565 5_667 ?
O5 Zr1 Zr3 89.60(12) 6_565 . ?
O5 Zr1 Zr3 34.58(11) . 5_667 ?
O5 Zr1 O3 75.03(16) . 6_565 ?
O5 Zr1 O3 140.05(14) 6_565 6_565 ?
O5 Zr1 O3 75.03(16) 6_565 . ?
O5 Zr1 O3 140.05(14) . . ?
O5 Zr1 O5 69.2(2) 6_565 . ?
O5 Zr1 O6 71.18(14) 6_565 6_565 ?
O5 Zr1 O6 108.17(19) 6_565 . ?
O5 Zr1 O6 71.18(14) . . ?
O5 Zr1 O6 108.17(19) . 6_565 ?
O5 Zr1 O7 145.17(11) . . ?
O5 Zr1 O7 145.17(11) 6_565 . ?
O5 Zr1 O10 87.76(17) 6_565 . ?
O5 Zr1 O10 87.76(17) . . ?
O6 Zr1 Zr3 33.98(10) . . ?
O6 Zr1 Zr3 89.56(12) . 5_667 ?
O6 Zr1 Zr3 89.56(12) 6_565 5_667 ?
O6 Zr1 Zr3 33.99(11) 6_565 . ?
O6 Zr1 O3 139.01(13) 6_565 6_565 ?
O6 Zr1 O3 139.01(13) . . ?
O6 Zr1 O3 75.25(14) . 6_565 ?
O6 Zr1 O3 75.25(15) 6_565 . ?
O6 Zr1 O6 68.0(2) 6_565 . ?
O6 Zr1 O7 86.68(17) . . ?
O6 Zr1 O7 86.68(17) 6_565 . ?
O6 Zr1 O10 145.89(10) . . ?
O6 Zr1 O10 145.88(10) 6_565 . ?
O7 Zr1 Zr3 86.03(14) . . ?
O7 Zr1 Zr3 175.46(14) . 5_667 ?
O7 Zr1 O3 73.47(11) . 6_565 ?
O7 Zr1 O3 73.47(11) . . ?
O10 Zr1 Zr3 87.37(14) . 5_667 ?
O10 Zr1 Zr3 176.79(14) . . ?
O10 Zr1 O3 73.49(10) . 6_565 ?
O10 Zr1 O3 73.49(10) . . ?
O10 Zr1 O7 97.2(2) . . ?
Zr2 Zr2 Zr1 0(10) 2_657 5_667 ?
Zr2 Zr2 Zr3 0(10) 2_657 5_667 ?
Zr2 Zr2 Zr3 0(10) 2_657 6_565 ?
Zr2 Zr2 O1 0(10) 2_657 5_666 ?
Zr2 Zr2 O1 0(10) 2_657 6_566 ?
Zr2 Zr2 O4 0(10) 2_657 5_667 ?
Zr2 Zr2 O4 0(10) 2_657 6_565 ?
Zr2 Zr2 O5 0(10) 2_657 . ?
Zr2 Zr2 O5 0(10) 2_657 2_657 ?
Zr2 Zr2 O6 0(10) 2_657 . ?
Zr2 Zr2 O6 0(10) 2_657 2_657 ?
Zr3 Zr2 Zr1 60.59(2) 6_565 5_667 ?
Zr3 Zr2 Zr1 60.653(19) 5_667 5_667 ?
Zr3 Zr2 Zr3 90.80(3) 6_565 5_667 ?
O1 Zr2 Zr1 111.01(8) 5_666 5_667 ?
O1 Zr2 Zr1 110.67(8) 6_566 5_667 ?
O1 Zr2 Zr3 166.01(9) 6_566 5_667 ?
O1 Zr2 Zr3 75.22(9) 5_666 5_667 ?
O1 Zr2 Zr3 166.01(9) 5_666 6_565 ?
O1 Zr2 Zr3 75.22(9) 6_566 6_565 ?
O1 Zr2 O1 118.77(17) 5_666 6_566 ?
O1 Zr2 O4 74.14(12) 6_566 5_667 ?
O1 Zr2 O4 74.14(12) 5_666 6_565 ?
O1 Zr2 O4 75.28(11) 5_666 5_667 ?
O1 Zr2 O4 75.28(11) 6_566 6_565 ?
O4 Zr2 Zr1 166.86(9) 6_565 5_667 ?
O4 Zr2 Zr1 75.50(9) 5_667 5_667 ?
O4 Zr2 Zr3 111.67(8) 6_565 6_565 ?
O4 Zr2 Zr3 111.67(8) 5_667 5_667 ?
O4 Zr2 Zr3 110.96(7) 6_565 5_667 ?
O4 Zr2 Zr3 110.96(7) 5_667 6_565 ?
O4 Zr2 O4 117.64(17) 5_667 6_565 ?
O5 Zr2 Zr1 34.99(10) 2_657 5_667 ?
O5 Zr2 Zr1 91.02(13) . 5_667 ?
O5 Zr2 Zr3 35.77(10) . 5_667 ?
O5 Zr2 Zr3 90.33(13) . 6_565 ?
O5 Zr2 Zr3 90.33(13) 2_657 5_667 ?
O5 Zr2 Zr3 35.77(10) 2_657 6_565 ?
O5 Zr2 O1 78.26(14) . 5_666 ?
O5 Zr2 O1 141.98(12) 2_657 5_666 ?
O5 Zr2 O1 78.26(14) 2_657 6_566 ?
O5 Zr2 O1 141.98(12) . 6_566 ?
O5 Zr2 O4 143.29(11) 2_657 6_565 ?
O5 Zr2 O4 78.02(15) . 6_565 ?
O5 Zr2 O4 78.02(15) 2_657 5_667 ?
O5 Zr2 O4 143.29(11) . 5_667 ?
O5 Zr2 O5 110.0(3) . 2_657 ?
O5 Zr2 O6 70.34(13) . . ?
O5 Zr2 O6 70.93(14) 2_657 . ?
O5 Zr2 O6 70.93(14) . 2_657 ?
O5 Zr2 O6 70.34(13) 2_657 2_657 ?
O6 Zr2 Zr1 35.36(9) 2_657 5_667 ?
O6 Zr2 Zr1 90.46(12) . 5_667 ?
O6 Zr2 Zr3 35.17(9) 2_657 5_667 ?
O6 Zr2 Zr3 90.33(12) 2_657 6_565 ?
O6 Zr2 Zr3 90.33(12) . 5_667 ?
O6 Zr2 Zr3 35.17(9) . 6_565 ?
O6 Zr2 O1 78.39(14) . 6_566 ?
O6 Zr2 O1 142.19(11) . 5_666 ?
O6 Zr2 O1 78.39(14) 2_657 5_666 ?
O6 Zr2 O1 142.19(11) 2_657 6_566 ?
O6 Zr2 O4 79.11(14) . 6_565 ?
O6 Zr2 O4 141.94(10) 2_657 6_565 ?
O6 Zr2 O4 79.11(14) 2_657 5_667 ?
O6 Zr2 O4 141.94(10) . 5_667 ?
O6 Zr2 O6 109.4(3) 2_657 . ?
Zr3 Zr3 Zr1 0(10) 6_565 . ?
Zr3 Zr3 O2 0(10) 6_565 6_566 ?
Zr3 Zr3 O2 0(10) 6_565 1_556 ?
Zr3 Zr3 O5 0(10) 6_565 2_657 ?
Zr3 Zr3 O5 0(10) 6_565 5_667 ?
Zr3 Zr3 O6 0(10) 6_565 . ?
Zr3 Zr3 O6 0(10) 6_565 6_565 ?
Zr3 Zr3 O8 0(10) 6_565 . ?
Zr3 Zr3 O9 0(10) 6_565 . ?
O2 Zr3 Zr1 109.38(9) 6_566 . ?
O2 Zr3 Zr1 109.38(9) 1_556 . ?
O2 Zr3 O2 126.65(17) 1_556 6_566 ?
O5 Zr3 Zr1 90.54(12) 2_657 . ?
O5 Zr3 Zr1 90.54(12) 5_667 . ?
O5 Zr3 O2 75.07(15) 5_667 1_556 ?
O5 Zr3 O2 138.63(14) 2_657 1_556 ?
O5 Zr3 O2 138.63(14) 5_667 6_566 ?
O5 Zr3 O2 75.07(15) 2_657 6_566 ?
O5 Zr3 O5 68.7(2) 2_657 5_667 ?
O5 Zr3 O8 145.58(11) 5_667 . ?
O5 Zr3 O8 145.58(11) 2_657 . ?
O5 Zr3 O9 85.99(17) 5_667 . ?
O5 Zr3 O9 85.99(17) 2_657 . ?
O6 Zr3 Zr1 34.37(11) 6_565 . ?
O6 Zr3 Zr1 34.37(10) . . ?
O6 Zr3 O2 76.66(14) . 6_566 ?
O6 Zr3 O2 76.66(14) 6_565 1_556 ?
O6 Zr3 O2 141.10(14) 6_565 6_566 ?
O6 Zr3 O2 141.10(14) . 1_556 ?
O6 Zr3 O5 71.93(15) 6_565 5_667 ?
O6 Zr3 O5 109.07(18) 6_565 2_657 ?
O6 Zr3 O5 109.07(18) . 5_667 ?
O6 Zr3 O5 71.93(15) . 2_657 ?
O6 Zr3 O6 68.7(2) . 6_565 ?
O6 Zr3 O8 87.39(17) 6_565 . ?
O6 Zr3 O8 87.38(17) . . ?
O6 Zr3 O9 145.41(10) . . ?
O6 Zr3 O9 145.41(10) 6_565 . ?
O8 Zr3 Zr1 86.87(14) . . ?
O8 Zr3 O2 73.52(11) . 6_566 ?
O8 Zr3 O2 73.52(11) . 1_556 ?
O8 Zr3 O9 97.33(19) . . ?
O9 Zr3 Zr1 175.80(14) . . ?
O9 Zr3 O2 72.01(11) . 1_556 ?
O9 Zr3 O2 72.01(10) . 6_566 ?
C1 O1 Zr2 132.4(3) . 5_666 ?
C1 O2 Zr3 134.4(3) . 1_554 ?
C19 O3 Zr1 135.7(3) . . ?
Zr2 O4 Zr2 0.00(3) 6_565 5_667 ?
C19 O4 Zr2 130.8(3) . 5_667 ?
C19 O4 Zr2 130.8(3) . 6_565 ?
Zr1 O5 Zr2 109.54(16) . . ?
Zr1 O5 Zr2 109.54(16) . 2_657 ?
Zr1 O5 Zr3 111.1(2) . 5_667 ?
Zr2 O5 Zr2 0.0 . 2_657 ?
Zr3 O5 Zr2 108.23(17) 5_667 . ?
Zr3 O5 Zr2 108.23(17) 5_667 2_657 ?
Zr1 O6 Zr2 108.94(15) . . ?
Zr1 O6 Zr2 108.94(15) . 2_657 ?
Zr2 O6 Zr2 0.00(3) . 2_657 ?
Zr3 O6 Zr1 111.65(19) . . ?
Zr3 O6 Zr1 111.65(19) 6_565 . ?
Zr3 O6 Zr2 108.90(17) 6_565 2_657 ?
Zr3 O6 Zr2 108.90(17) . . ?
Zr3 O6 Zr2 108.90(17) . 2_657 ?
Zr3 O6 Zr2 108.90(17) 6_565 . ?
Zr3 O6 Zr3 0.00(3) 6_565 . ?
Zr1 O7 H7 138(3) . . ?
Zr3 O8 Zr3 0.00(3) 6_565 . ?
Zr3 O8 H8 115.5 . . ?
Zr3 O8 H8 115.5 6_565 . ?
Zr3 O9 Zr3 0.0 6_565 . ?
Zr3 O9 H9A 109.9 6_565 . ?
Zr3 O9 H9A 109.9 . . ?
Zr3 O9 H9B 110.4 6_565 . ?
Zr3 O9 H9B 110.4 . . ?
H9A O9 H9B 103.7 . . ?
C20 O10 Zr1 147.6(7) . . ?
C8 N1 H1 103.4 . . ?
C8 N1 C9 117.0(4) . . ?
C9 N1 H1 103.4 . . ?
C12 N1 H1 103.4 . . ?
C12 N1 C8 113.9(5) . . ?
C12 N1 C9 113.5(4) . . ?
O1 C1 O2 125.7(4) . . ?
O1 C1 C2 118.6(5) . . ?
O2 C1 C2 115.6(4) . . ?
C3 C2 C1 119.1(4) . . ?
C7 C2 C1 121.1(6) . . ?
C7 C2 C3 119.8(5) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(5) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.6(6) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 C8 120.5(6) . . ?
C6 C5 C4 120.0(5) . . ?
C6 C5 C8 119.4(5) . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.6(5) . . ?
C7 C6 H6 119.2 . . ?
C2 C7 C6 119.6(6) . . ?
C2 C7 H7A 120.2 . . ?
C6 C7 H7A 120.2 . . ?
N1 C8 C5 107.6(4) . . ?
N1 C8 H8A 110.2 . . ?
N1 C8 H8B 110.2 . . ?
C5 C8 H8A 110.2 . . ?
C5 C8 H8B 110.2 . . ?
H8A C8 H8B 108.5 . . ?
N1 C9 H9 106.8 . . ?
N1 C9 C10 111.1(4) . . ?
N1 C9 C11 113.5(5) . 7_556 ?
C10 C9 H9 106.8 . . ?
C10 C9 C11 111.4(5) . 7_556 ?
C11 C9 H9 106.8 7_556 . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 C9 111.0(5) . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C9 C11 H11A 109.8 7_556 . ?
C9 C11 H11B 109.8 7_556 . ?
C10 C11 C9 109.3(5) . 7_556 ?
C10 C11 H11A 109.8 . . ?
C10 C11 H11B 109.8 . . ?
H11A C11 H11B 108.3 . . ?
N1 C12 H12A 108.7 . . ?
N1 C12 H12B 108.7 . . ?
N1 C12 C13 114.2(6) . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
C14 C13 C12 117.6(6) . . ?
C18 C13 C12 124.5(6) . . ?
C18 C13 C14 117.9(5) . . ?
C13 C14 H14 119.1 . . ?
C13 C14 C15 121.8(6) . . ?
C15 C14 H14 119.1 . . ?
C14 C15 H15 121.0 . . ?
C14 C15 C16 118.0(6) . . ?
C16 C15 H15 121.0 . . ?
C15 C16 C19 117.8(5) . . ?
C17 C16 C15 120.5(5) . . ?
C17 C16 C19 121.6(5) . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.5(6) . . ?
C18 C17 H17 120.3 . . ?
C13 C18 C17 122.4(6) . . ?
C13 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
O3 C19 C16 118.0(4) . . ?
O4 C19 O3 125.9(4) . . ?
O4 C19 C16 116.1(5) . . ?
O10 C20 O11 123.8(11) . . ?
O10 C20 C21 116.7(12) . . ?
O11 C20 C21 119.4(11) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 N2 C23 115.4(13) . . ?
C22 N2 C24 124.1(17) . . ?
C23 N2 C24 120.2(15) . . ?
O12 C22 N2 137.8(17) . . ?
O12 C22 H22 111.1 . . ?
N2 C22 H22 111.1 . . ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
N2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 N2 50.7(10) 2_656 . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24A 129.2 2_656 . ?
N2 C24 H24B 121.1 2_656 . ?
N2 C24 H24B 109.5 . . ?
N2 C24 H24C 59.0 2_656 . ?
N2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
Zr1 O3 C19 O4 13.9(8) . . . . ?
Zr1 O3 C19 C16 -165.2(3) . . . . ?
Zr1 O10 C20 O11 -62(2) . . . . ?
Zr1 O10 C20 C21 117.4(16) . . . . ?
Zr2 O1 C1 O2 5.2(8) 5_666 . . . ?
Zr2 O1 C1 C2 -172.8(3) 5_666 . . . ?
Zr2 O4 C19 O3 -11.6(7) 5_667 . . . ?
Zr2 O4 C19 O3 -11.6(7) 6_565 . . . ?
Zr2 O4 C19 C16 167.5(3) 5_667 . . . ?
Zr2 O4 C19 C16 167.5(3) 6_565 . . . ?
Zr3 O2 C1 O1 -2.8(8) 1_554 . . . ?
Zr3 O2 C1 C2 175.3(3) 1_554 . . . ?
O1 C1 C2 C3 4.8(8) . . . . ?
O1 C1 C2 C7 -174.0(5) . . . . ?
O2 C1 C2 C3 -173.4(5) . . . . ?
O2 C1 C2 C7 7.7(7) . . . . ?
N1 C9 C10 C11 -174.4(4) . . . . ?
N1 C12 C13 C14 -31.2(7) . . . . ?
N1 C12 C13 C18 150.8(5) . . . . ?
C1 C2 C3 C4 177.3(5) . . . . ?
C1 C2 C7 C6 179.8(5) . . . . ?
C2 C3 C4 C5 6.0(10) . . . . ?
C3 C2 C7 C6 1.0(9) . . . . ?
C3 C4 C5 C6 -5.3(9) . . . . ?
C3 C4 C5 C8 179.5(5) . . . . ?
C4 C5 C6 C7 2.6(9) . . . . ?
C4 C5 C8 N1 118.1(6) . . . . ?
C5 C6 C7 C2 -0.4(9) . . . . ?
C6 C5 C8 N1 -57.1(8) . . . . ?
C7 C2 C3 C4 -3.9(10) . . . . ?
C8 N1 C9 C10 -73.6(7) . . . . ?
C8 N1 C9 C11 52.9(8) . . . 7_556 ?
C8 N1 C12 C13 150.5(5) . . . . ?
C8 C5 C6 C7 177.9(5) . . . . ?
C9 N1 C8 C5 147.5(6) . . . . ?
C9 N1 C12 C13 -72.3(6) . . . . ?
C9 C10 C11 C9 -56.7(6) . . . 7_556 ?
C11 C9 C10 C11 58.0(6) 7_556 . . . ?
C12 N1 C8 C5 -76.9(7) . . . . ?
C12 N1 C9 C10 150.6(5) . . . . ?
C12 N1 C9 C11 -82.9(6) . . . 7_556 ?
C12 C13 C14 C15 -177.8(5) . . . . ?
C12 C13 C18 C17 175.9(5) . . . . ?
C13 C14 C15 C16 1.0(9) . . . . ?
C14 C13 C18 C17 -2.1(9) . . . . ?
C14 C15 C16 C17 -0.8(8) . . . . ?
C14 C15 C16 C19 176.5(5) . . . . ?
C15 C16 C17 C18 -0.9(9) . . . . ?
C15 C16 C19 O3 -6.1(7) . . . . ?
C15 C16 C19 O4 174.7(4) . . . . ?
C16 C17 C18 C13 2.4(9) . . . . ?
C17 C16 C19 O3 171.1(5) . . . . ?
C17 C16 C19 O4 -8.1(7) . . . . ?
C18 C13 C14 C15 0.4(9) . . . . ?
C19 C16 C17 C18 -178.0(5) . . . . ?
C22 N2 C24 N2 106.2(16) . . . 2_656 ?
C23 N2 C22 O12 -12(3) . . . . ?
C23 N2 C24 N2 -68(2) . . . 2_656 ?
C24 N2 C22 O12 174(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.465 -0.773 -0.404 8259.9 1447.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
