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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_h6p4pxycl2
_database_code_depnum_ccdc_archive 'CCDC 1883157'
loop_
_audit_author_name
_audit_author_address
'Adrian J Emerson'
;Monash University
Australia
;
_audit_update_record             
;
2018-12-05 deposited with the CCDC.	2019-04-17 downloaded from the CCDC.
;
_audit_creation_date             2018-12-04
_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         '2(Cl), 2(C20 H19 N O4)'
_chemical_formula_sum            'C40 H38 Cl2 N2 O8'
_chemical_formula_weight         745.62
_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'
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      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                   21.074(4)
_cell_length_b                   12.547(3)
_cell_length_c                   14.060(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.68(3)
_cell_angle_gamma                90
_cell_volume                     3579.3(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7810
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.932
_cell_measurement_theta_min      1.004
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.995
_exptl_absorpt_coefficient_mu    0.239
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33157
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.935
_diffrn_reflns_theta_min         1.004
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7805
_reflns_number_total             8524
_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       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL-2018 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT-2018 (Sheldrick, 2015)'
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         8524
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0736
_refine_ls_restrained_S_all      1.181
_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)+(0.0159P)²+19.2863P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1923
_refine_ls_wR_factor_ref         0.1940
_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 O(H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1A), N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1B,H1C), C5(H5A,H5B), C13(H13A,H13B), C21(H21A,H21B), C25(H25A,H25B),
 C33(H33A,H33B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4), C7(H7), C8(H8), C10(H10), C11(H11), C15(H15), C16(H16),
 C18(H18), C19(H19), C23(H23), C24(H24), C27(H27), C28(H28), C30(H30), C31(H31),
  C35(H35), C36(H36), C38(H38), C39(H39)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O3(H3), O5(H5), O7(H7A)
;
_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
Cl1 Cl -0.01416(4) 0.36635(6) 0.12676(6) 0.01739(18) Uani 1 1 d . . . . .
Cl2 Cl 0.48223(4) 0.34562(7) 0.63052(7) 0.02079(19) Uani 1 1 d . . . . .
O1 O 0.34552(12) 0.2897(2) 0.5066(2) 0.0209(5) Uani 1 1 d . . . . .
H1 H 0.380981 0.323764 0.526068 0.031 Uiso 1 1 calc GR . . . .
O2 O 0.30305(13) 0.4537(2) 0.4927(2) 0.0229(6) Uani 1 1 d . . . . .
O3 O -0.22451(14) 0.3933(2) 0.4690(2) 0.0249(6) Uani 1 1 d . . . . .
H3 H -0.248619 0.440252 0.483689 0.037 Uiso 1 1 calc GR . . . .
O4 O -0.26014(13) 0.4678(2) 0.3203(2) 0.0240(6) Uani 1 1 d . . . . .
N1 N 0.00581(14) 0.1446(2) 0.2453(2) 0.0127(5) Uani 1 1 d . . . . .
H1A H 0.003526 0.214431 0.210328 0.015 Uiso 1 1 calc R . . . .
C1 C 0.04791(16) 0.0684(3) 0.2048(2) 0.0145(6) Uani 1 1 d . . . . .
H1B H 0.091471 0.101961 0.212020 0.017 Uiso 1 1 calc R . . . .
H1C H 0.055184 0.003246 0.246075 0.017 Uiso 1 1 calc R . . . .
C2 C 0.02050(15) 0.0355(3) 0.0982(2) 0.0123(6) Uani 1 1 d . . . . .
C3 C -0.00642(17) 0.1076(3) 0.0225(2) 0.0158(6) Uani 1 1 d . . . . .
H3A H -0.010808 0.180788 0.036815 0.019 Uiso 1 1 calc R . . . .
C4 C 0.02673(16) -0.0708(3) 0.0743(3) 0.0149(6) Uani 1 1 d . . . . .
H4 H 0.045457 -0.119838 0.125738 0.018 Uiso 1 1 calc R . . . .
C5 C 0.03818(16) 0.1616(3) 0.3549(2) 0.0144(6) Uani 1 1 d . . . . .
H5A H 0.009421 0.208325 0.381902 0.017 Uiso 1 1 calc R . . . .
H5B H 0.041131 0.091993 0.388957 0.017 Uiso 1 1 calc R . . . .
C6 C 0.10622(16) 0.2103(3) 0.3787(2) 0.0150(6) Uani 1 1 d . . . . .
C7 C 0.16207(17) 0.1477(3) 0.4144(3) 0.0175(7) Uani 1 1 d . . . . .
H7 H 0.157749 0.072508 0.417135 0.021 Uiso 1 1 calc R . . . .
C8 C 0.22408(17) 0.1940(3) 0.4460(3) 0.0180(7) Uani 1 1 d . . . . .
H8 H 0.261982 0.150456 0.469321 0.022 Uiso 1 1 calc R . . . .
C9 C 0.23067(16) 0.3046(3) 0.4435(3) 0.0158(6) Uani 1 1 d . . . . .
C10 C 0.17504(17) 0.3676(3) 0.4051(3) 0.0174(7) Uani 1 1 d . . . . .
H10 H 0.179470 0.442693 0.401600 0.021 Uiso 1 1 calc R . . . .
C11 C 0.11322(17) 0.3208(3) 0.3720(3) 0.0169(7) Uani 1 1 d . . . . .
H11 H 0.075626 0.363952 0.344893 0.020 Uiso 1 1 calc R . . . .
C12 C 0.29561(17) 0.3572(3) 0.4830(3) 0.0173(7) Uani 1 1 d . . . . .
C13 C -0.06388(16) 0.1022(3) 0.2306(3) 0.0160(6) Uani 1 1 d . . . . .
H13A H -0.083962 0.089549 0.159332 0.019 Uiso 1 1 calc R . . . .
H13B H -0.061733 0.032911 0.265093 0.019 Uiso 1 1 calc R . . . .
C14 C -0.10728(16) 0.1772(3) 0.2688(2) 0.0153(6) Uani 1 1 d . . . . .
C15 C -0.11861(18) 0.1618(3) 0.3613(3) 0.0192(7) Uani 1 1 d . . . . .
H15 H -0.099220 0.102562 0.400627 0.023 Uiso 1 1 calc R . . . .
C16 C -0.15816(18) 0.2325(3) 0.3963(3) 0.0185(7) Uani 1 1 d . . . . .
H16 H -0.166140 0.220880 0.458814 0.022 Uiso 1 1 calc R . . . .
C17 C -0.18587(17) 0.3202(3) 0.3395(3) 0.0171(7) Uani 1 1 d . . . . .
C18 C -0.17487(17) 0.3356(3) 0.2471(3) 0.0184(7) Uani 1 1 d . . . . .
H18 H -0.193461 0.395627 0.208242 0.022 Uiso 1 1 calc R . . . .
C19 C -0.13678(16) 0.2635(3) 0.2116(2) 0.0170(7) Uani 1 1 d . . . . .
H19 H -0.130810 0.273127 0.147558 0.020 Uiso 1 1 calc R . . . .
C20 C -0.22719(18) 0.4009(3) 0.3746(3) 0.0200(7) Uani 1 1 d . . . . .
O5 O 0.12897(13) 0.3981(2) 0.1438(2) 0.0250(6) Uani 1 1 d . . . . .
H5 H 0.088563 0.383970 0.130625 0.038 Uiso 1 1 calc GR . . . .
O6 O 0.13921(14) 0.2208(2) 0.1338(2) 0.0261(6) Uani 1 1 d . . . . .
O7 O 0.66886(13) 0.1125(2) 0.6517(2) 0.0252(6) Uani 1 1 d . . . . .
H7A H 0.695642 0.078320 0.696331 0.038 Uiso 1 1 calc GR . . . .
O8 O 0.72597(15) 0.0404(2) 0.5541(2) 0.0301(6) Uani 1 1 d . . . . .
N2 N 0.47747(14) 0.3739(2) 0.2335(2) 0.0157(6) Uani 1 1 d . . . . .
H2 H 0.474150 0.303203 0.199732 0.019 Uiso 1 1 calc R . . . .
C21 C 0.44118(17) 0.4557(3) 0.1592(3) 0.0201(7) Uani 1 1 d . . . . .
H21A H 0.395441 0.430684 0.130485 0.024 Uiso 1 1 calc R . . . .
H21B H 0.438930 0.523420 0.194278 0.024 Uiso 1 1 calc R . . . .
C22 C 0.47226(16) 0.4771(3) 0.0766(3) 0.0157(6) Uani 1 1 d . . . . .
C23 C 0.45968(19) 0.4110(3) -0.0055(3) 0.0216(7) Uani 1 1 d . . . . .
H23 H 0.432025 0.350427 -0.009416 0.026 Uiso 1 1 calc R . . . .
C24 C 0.51223(19) 0.5661(3) 0.0818(3) 0.0206(7) Uani 1 1 d . . . . .
H24 H 0.520395 0.611588 0.137828 0.025 Uiso 1 1 calc R . . . .
C25 C 0.44425(17) 0.3655(3) 0.3171(3) 0.0196(7) Uani 1 1 d . . . . .
H25A H 0.463314 0.304649 0.360261 0.024 Uiso 1 1 calc R . . . .
H25B H 0.453024 0.431196 0.357541 0.024 Uiso 1 1 calc R . . . .
C26 C 0.37078(17) 0.3500(3) 0.2779(3) 0.0174(7) Uani 1 1 d . . . . .
C27 C 0.32846(18) 0.4366(3) 0.2711(3) 0.0200(7) Uani 1 1 d . . . . .
H27 H 0.345857 0.504446 0.294626 0.024 Uiso 1 1 calc R . . . .
C28 C 0.26112(18) 0.4247(3) 0.2303(3) 0.0196(7) Uani 1 1 d . . . . .
H28 H 0.232552 0.484318 0.224783 0.024 Uiso 1 1 calc R . . . .
C29 C 0.23576(17) 0.3249(3) 0.1975(3) 0.0179(7) Uani 1 1 d . . . . .
C30 C 0.27751(18) 0.2372(3) 0.2065(3) 0.0207(7) Uani 1 1 d . . . . .
H30 H 0.259906 0.168680 0.185792 0.025 Uiso 1 1 calc R . . . .
C31 C 0.34476(18) 0.2502(3) 0.2458(3) 0.0198(7) Uani 1 1 d . . . . .
H31 H 0.373332 0.190646 0.250908 0.024 Uiso 1 1 calc R . . . .
C32 C 0.16348(18) 0.3074(3) 0.1551(3) 0.0205(7) Uani 1 1 d . . . . .
C33 C 0.55006(16) 0.4034(3) 0.2714(3) 0.0176(7) Uani 1 1 d . . . . .
H33A H 0.570236 0.402829 0.215489 0.021 Uiso 1 1 calc R . . . .
H33B H 0.553732 0.476654 0.298481 0.021 Uiso 1 1 calc R . . . .
C34 C 0.58754(16) 0.3287(3) 0.3499(3) 0.0165(6) Uani 1 1 d . . . . .
C35 C 0.58851(18) 0.3435(3) 0.4492(3) 0.0209(7) Uani 1 1 d . . . . .
H35 H 0.567346 0.403888 0.467646 0.025 Uiso 1 1 calc R . . . .
C36 C 0.61987(18) 0.2714(3) 0.5199(3) 0.0207(7) Uani 1 1 d . . . . .
H36 H 0.618618 0.280101 0.586466 0.025 Uiso 1 1 calc R . . . .
C37 C 0.65354(17) 0.1853(3) 0.4937(3) 0.0167(6) Uani 1 1 d . . . . .
C38 C 0.65668(16) 0.1735(3) 0.3970(3) 0.0174(7) Uani 1 1 d . . . . .
H38 H 0.682021 0.117545 0.380151 0.021 Uiso 1 1 calc R . . . .
C39 C 0.62273(16) 0.2437(3) 0.3248(3) 0.0172(7) Uani 1 1 d . . . . .
H39 H 0.623401 0.233960 0.258120 0.021 Uiso 1 1 calc R . . . .
C40 C 0.68647(18) 0.1049(3) 0.5678(3) 0.0196(7) 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 H1 0.8400 . ?
O1 C12 1.321(4) . ?
O2 C12 1.223(4) . ?
O3 H3 0.8400 . ?
O3 C20 1.317(5) . ?
O4 C20 1.218(5) . ?
N1 H1A 1.0000 . ?
N1 C1 1.516(4) . ?
N1 C5 1.522(4) . ?
N1 C13 1.522(4) . ?
C1 H1B 0.9900 . ?
C1 H1C 0.9900 . ?
C1 C2 1.510(4) . ?
C2 C3 1.396(5) . ?
C2 C4 1.391(4) . ?
C3 H3A 0.9500 . ?
C3 C4 1.391(5) 3 ?
C4 H4 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.511(5) . ?
C6 C7 1.391(5) . ?
C6 C11 1.400(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.389(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.396(5) . ?
C9 C10 1.396(5) . ?
C9 C12 1.485(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(5) . ?
C11 H11 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.509(5) . ?
C14 C15 1.397(5) . ?
C14 C19 1.391(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.396(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(5) . ?
C17 C18 1.394(5) . ?
C17 C20 1.503(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(5) . ?
C19 H19 0.9500 . ?
O5 H5 0.8400 . ?
O5 C32 1.336(5) . ?
O6 C32 1.205(5) . ?
O7 H7A 0.8400 . ?
O7 C40 1.331(5) . ?
O8 C40 1.214(5) . ?
N2 H2 1.0000 . ?
N2 C21 1.515(4) . ?
N2 C25 1.526(4) . ?
N2 C33 1.523(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.504(5) . ?
C22 C23 1.387(5) . ?
C22 C24 1.389(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(5) 3_665 ?
C24 H24 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.509(5) . ?
C26 C27 1.393(5) . ?
C26 C31 1.392(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.391(5) . ?
C29 C30 1.393(5) . ?
C29 C32 1.494(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(5) . ?
C31 H31 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.499(5) . ?
C34 C35 1.402(5) . ?
C34 C39 1.398(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.375(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.395(5) . ?
C37 C38 1.388(5) . ?
C37 C40 1.481(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.387(5) . ?
C39 H39 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
C12 O1 H1 109.5 . . ?
C20 O3 H3 109.5 . . ?
C1 N1 H1A 108.9 . . ?
C1 N1 C5 108.7(2) . . ?
C1 N1 C13 111.7(2) . . ?
C5 N1 H1A 108.9 . . ?
C5 N1 C13 109.8(3) . . ?
C13 N1 H1A 108.9 . . ?
N1 C1 H1B 108.3 . . ?
N1 C1 H1C 108.3 . . ?
H1B C1 H1C 107.4 . . ?
C2 C1 N1 116.0(3) . . ?
C2 C1 H1B 108.3 . . ?
C2 C1 H1C 108.3 . . ?
C3 C2 C1 123.2(3) . . ?
C4 C2 C1 117.8(3) . . ?
C4 C2 C3 118.8(3) . . ?
C2 C3 H3A 120.5 . . ?
C4 C3 C2 119.1(3) 3 . ?
C4 C3 H3A 120.5 3 . ?
C2 C4 H4 119.0 . . ?
C3 C4 C2 122.1(3) 3 . ?
C3 C4 H4 119.0 3 . ?
N1 C5 H5A 108.6 . . ?
N1 C5 H5B 108.6 . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 N1 114.8(3) . . ?
C6 C5 H5A 108.6 . . ?
C6 C5 H5B 108.6 . . ?
C7 C6 C5 120.7(3) . . ?
C7 C6 C11 119.3(3) . . ?
C11 C6 C5 119.8(3) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.7(3) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 119.9(3) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C10 119.6(3) . . ?
C8 C9 C12 121.4(3) . . ?
C10 C9 C12 119.1(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.9 . . ?
C6 C11 H11 119.9 . . ?
C10 C11 C6 120.1(3) . . ?
C10 C11 H11 119.9 . . ?
O1 C12 C9 113.5(3) . . ?
O2 C12 O1 122.5(3) . . ?
O2 C12 C9 124.0(3) . . ?
N1 C13 H13A 109.0 . . ?
N1 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 N1 112.9(3) . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C15 C14 C13 121.1(3) . . ?
C19 C14 C13 119.9(3) . . ?
C19 C14 C15 118.9(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 119.7(3) . . ?
C16 C17 C20 122.3(3) . . ?
C18 C17 C20 118.0(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 H19 119.6 . . ?
C18 C19 C14 120.7(3) . . ?
C18 C19 H19 119.6 . . ?
O3 C20 C17 114.3(3) . . ?
O4 C20 O3 123.0(3) . . ?
O4 C20 C17 122.8(3) . . ?
C32 O5 H5 109.5 . . ?
C40 O7 H7A 109.5 . . ?
C21 N2 H2 108.4 . . ?
C21 N2 C25 109.1(3) . . ?
C21 N2 C33 110.4(3) . . ?
C25 N2 H2 108.4 . . ?
C33 N2 H2 108.4 . . ?
C33 N2 C25 111.9(3) . . ?
N2 C21 H21A 108.7 . . ?
N2 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 N2 114.2(3) . . ?
C22 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
C23 C22 C21 120.7(3) . . ?
C23 C22 C24 120.1(3) . . ?
C24 C22 C21 119.2(3) . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.6(3) . 3_665 ?
C24 C23 H23 120.2 3_665 . ?
C22 C24 H24 119.8 . . ?
C23 C24 C22 120.3(3) 3_665 . ?
C23 C24 H24 119.8 3_665 . ?
N2 C25 H25A 109.3 . . ?
N2 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 N2 111.5(3) . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C27 C26 C25 119.9(3) . . ?
C31 C26 C25 120.6(3) . . ?
C31 C26 C27 119.4(3) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(3) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.5(3) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 C30 120.3(3) . . ?
C28 C29 C32 121.5(3) . . ?
C30 C29 C32 118.1(3) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.8(3) . . ?
C31 C30 H30 120.1 . . ?
C26 C31 H31 119.8 . . ?
C30 C31 C26 120.4(3) . . ?
C30 C31 H31 119.8 . . ?
O5 C32 C29 112.7(3) . . ?
O6 C32 O5 123.9(3) . . ?
O6 C32 C29 123.3(3) . . ?
N2 C33 H33A 109.1 . . ?
N2 C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?
C34 C33 N2 112.7(3) . . ?
C34 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
C35 C34 C33 120.8(3) . . ?
C39 C34 C33 120.1(3) . . ?
C39 C34 C35 119.1(3) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.5(3) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 119.9(3) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C40 121.1(3) . . ?
C38 C37 C36 120.2(3) . . ?
C38 C37 C40 118.7(3) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.8(3) . . ?
C39 C38 H38 120.1 . . ?
C34 C39 H39 119.9 . . ?
C38 C39 C34 120.3(3) . . ?
C38 C39 H39 119.9 . . ?
O7 C40 C37 112.6(3) . . ?
O8 C40 O7 123.8(3) . . ?
O8 C40 C37 123.6(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Water, HCl'
####################################################################### 
# 
# 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 1883162'
loop_
_audit_author_name
_audit_author_address
'Adrian J Emerson'
;Monash University
Australia
;
_audit_update_record             
;
2018-12-05 deposited with the CCDC.	2019-04-17 downloaded from the CCDC.
;
_audit_creation_date             2018-12-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
# start Validation Reply Form
_vrf_PLAT097_5                   
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       5.11 eA-3  
RESPONSE: Large residual density peak is located on the 
inversion centre of the cluster, and is an artefact of the 
data collection.
;
_vrf_PLAT420_5                   
;
PROBLEM: D-H Without Acceptor       O18      --H18A     .     Please Check 
RESPONSE: Hydrogen atom is directed into the solvent void, 
with diffuse electron density within the void 
accounted for with SQUEEZE.
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C86 H86 Co4 N6 O22, C3 H7 N O'
_chemical_formula_sum            'C89 H93 Co4 N7 O23'
_chemical_formula_weight         1864.42
_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 0.3500 0.9680 '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                   14.101(3)
_cell_length_b                   16.998(3)
_cell_length_c                   21.305(4)
_cell_angle_alpha                72.50(3)
_cell_angle_beta                 88.77(3)
_cell_angle_gamma                85.34(3)
_cell_volume                     4854.2(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    26694
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.101
_cell_measurement_theta_min      1.002
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.993
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1566
_diffrn_reflns_av_unetI/netI     0.1022
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            116086
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.101
_diffrn_reflns_theta_min         1.002
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17673
_reflns_number_total             26694
_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       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_refine_diff_density_max         5.106
_refine_diff_density_min         -2.084
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1139
_refine_ls_number_reflns         26694
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.0873
_refine_ls_restrained_S_all      1.057
_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)+(0.1672P)²+0.1049P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2379
_refine_ls_wR_factor_ref         0.2613
_refine_special_details          SQUEEZE
_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
 H19A-O19
 0.84 with sigma of 0.02
 H19B-O19
 0.84 with sigma of 0.02
 O18-H18B
 0.84 with sigma of 0.002
 O18-H18A
 0.84 with sigma of 0.002
 H22B-O22
 0.84 with sigma of 0.02
 H22A-O22
 0.84 with sigma of 0.002
 O17-H17B
 0.84 with sigma of 0.02
 O17-H17A
 0.84 with sigma of 0.02
 H17B-O16_$1
 1.67 with sigma of 0.02
 H22A-H22B
 1.4 with sigma of 0.04
3.a Rotating group:
 O18(H18A,H18B)
3.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C17(H17C,H17D), C25(H25A,H25B),
 C33(H33A,H33B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C57(H57A,H57B),
  C65(H65A,H65B), C73(H73A,H73B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C11(H11), C12(H12), C14(H14), C15(H15),
 C19(H19), C20(H20), C22(H22), C23(H23), C27(H27), C28(H28), C30(H30), C31(H31),
  C35(H35), C36(H36), C38(H38), C39(H39), C42(H42), C43(H43), C45(H45),
 C46(H46), C51(H51), C52(H52), C54(H54), C55(H55), C59(H59), C60(H60), C62(H62),
  C63(H63), C67(H67), C68(H68), C70(H70), C71(H71), C75(H75), C76(H76),
 C78(H78), C79(H79), C81(H81), C84(H84), C87(H87)
3.d Idealised Me refined as rotating group:
 C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C85(H85A,H85B,H85C), C86(H86A,H86B,
 H86C), C88(H88A,H88B,H88C), C89(H89A,H89B,H89C)
;
_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 -0.12462(4) 0.97072(3) 0.35649(2) 0.02525(13) Uani 1 1 d . . . . .
Co2 Co -0.09427(4) 0.95001(3) 0.52542(2) 0.02636(13) Uani 1 1 d . . . . .
Co3 Co 0.09472(4) 0.04849(3) 0.97570(3) 0.02525(13) Uani 1 1 d . . . . .
Co4 Co 0.85242(3) 0.10460(3) 1.10567(2) 0.02355(12) Uani 1 1 d . . . . .
O1 O 0.03521(19) 0.93447(17) 0.47608(14) 0.0286(6) Uani 1 1 d . . . . .
O2 O -0.0062(2) 0.8924(2) 0.39137(14) 0.0339(6) Uani 1 1 d . . . . .
O3 O 0.7913(2) 0.87883(19) 0.40794(14) 0.0328(6) Uani 1 1 d . . . . .
O4 O 0.8343(2) 0.85570(19) 0.51353(14) 0.0362(7) Uani 1 1 d . . . . .
O5 O 0.0035(2) 0.14808(18) 0.97797(15) 0.0309(6) Uani 1 1 d . . . . .
O6 O -0.0539(2) 0.19558(18) 1.05957(14) 0.0320(6) Uani 1 1 d . . . . .
O7 O 0.7358(2) 0.18683(19) 1.06798(15) 0.0322(6) Uani 1 1 d . . . . .
O8 O 0.6872(2) 0.1372(2) 0.98857(17) 0.0383(7) Uani 1 1 d . . . . .
O9 O 0.1754(2) 0.09316(18) 0.89448(15) 0.0325(6) Uani 1 1 d . . . . .
O10 O 0.2317(2) -0.00781(18) 0.85195(15) 0.0309(6) Uani 1 1 d . . . . .
O11 O 0.97432(19) 0.01747(18) 0.93206(13) 0.0276(5) Uani 1 1 d . . . . .
O12 O 1.0312(2) -0.02569(18) 0.84787(14) 0.0295(6) Uani 1 1 d . . . . .
O13 O 1.0356(2) 0.93228(19) 0.69338(15) 0.0342(6) Uani 1 1 d . . . . .
O14 O 0.9904(2) 0.89502(19) 0.60729(14) 0.0331(6) Uani 1 1 d . . . . .
O15 O 0.2439(2) 0.95149(19) 0.68891(15) 0.0334(6) Uani 1 1 d . . . . .
O16 O 0.3066(2) 0.9148(2) 0.60376(15) 0.0380(7) Uani 1 1 d D . . . .
O17 O -0.1435(2) 1.02366(18) 0.43440(14) 0.0292(6) Uani 1 1 d D . . . .
H17A H -0.106(3) 1.061(2) 0.425(2) 0.024(11) Uiso 1 1 d D . . . .
H17B H -0.199(7) 1.046(16) 0.429(7) 0.39(14) Uiso 1 1 d D . . . .
O18 O -0.1154(2) 0.9330(2) 0.27299(15) 0.0404(8) Uani 1 1 d D . . . .
H18A H -0.112612 0.879158 0.282790 0.061 Uiso 1 1 d DGR . . . .
H18B H -0.077152 0.953234 0.248042 0.061 Uiso 1 1 d DGR . . . .
O19 O 0.15006(19) -0.07032(18) 0.98236(14) 0.0270(5) Uani 1 1 d D . . . .
H19A H 0.116(3) -0.105(3) 1.006(2) 0.035(13) Uiso 1 1 d D . . . .
H19B H 0.2077(19) -0.090(4) 0.983(3) 0.055(17) Uiso 1 1 d D . . . .
O20 O -0.2078(2) 0.9702(2) 0.58567(16) 0.0378(7) Uani 1 1 d . . . . .
O21 O 0.1981(2) 0.07766(19) 1.03188(15) 0.0345(6) Uani 1 1 d . . . . .
O22 O 0.8450(2) 0.1408(2) 1.19045(15) 0.0340(6) Uani 1 1 d D . . . .
H22A H 0.851(5) 0.099(2) 1.2238(18) 0.057(19) Uiso 1 1 d D . . . .
H22B H 0.870(11) 0.181(4) 1.196(5) 0.24(8) Uiso 1 1 d D . . . .
N1 N 0.4142(2) 0.6258(2) 0.54694(16) 0.0290(7) Uani 1 1 d . . . . .
N2 N 0.3168(2) 0.4558(2) 0.90928(16) 0.0265(6) Uani 1 1 d . . . . .
N3 N 0.6036(2) 0.2565(2) 0.73418(16) 0.0263(6) Uani 1 1 d . . . . .
N4 N 0.6627(2) 0.65604(19) 0.80984(17) 0.0263(6) Uani 1 1 d . . . . .
N5 N -0.3637(3) 0.9953(3) 0.6057(3) 0.0504(11) Uani 1 1 d . . . . .
N6 N 0.3436(3) 0.0484(3) 1.0796(2) 0.0449(10) Uani 1 1 d . . . . .
C1 C 0.3595(3) 0.5530(2) 0.65903(19) 0.0285(8) Uani 1 1 d . . . . .
C2 C 0.3524(3) 0.4750(2) 0.7048(2) 0.0322(8) Uani 1 1 d . . . . .
H2 H 0.345083 0.428610 0.689671 0.039 Uiso 1 1 calc R . . . .
C3 C 0.3560(3) 0.4644(3) 0.7721(2) 0.0326(8) Uani 1 1 d . . . . .
H3 H 0.351709 0.410771 0.802319 0.039 Uiso 1 1 calc R . . . .
C4 C 0.3658(3) 0.5308(2) 0.79569(19) 0.0275(7) Uani 1 1 d . . . . .
C5 C 0.3711(3) 0.6093(3) 0.7502(2) 0.0333(9) Uani 1 1 d . . . . .
H5 H 0.376563 0.655958 0.765307 0.040 Uiso 1 1 calc R . . . .
C6 C 0.3685(3) 0.6194(3) 0.6832(2) 0.0339(9) Uani 1 1 d . . . . .
H6 H 0.372904 0.673035 0.653120 0.041 Uiso 1 1 calc R . . . .
C7 C 0.3519(3) 0.5649(3) 0.5866(2) 0.0320(8) Uani 1 1 d . . . . .
H7A H 0.368109 0.511186 0.578303 0.038 Uiso 1 1 calc R . . . .
H7B H 0.285165 0.583033 0.572457 0.038 Uiso 1 1 calc R . . . .
C8 C 0.3749(3) 0.5192(3) 0.86835(18) 0.0288(8) Uani 1 1 d . . . . .
H8A H 0.442447 0.503815 0.881440 0.035 Uiso 1 1 calc R . . . .
H8B H 0.356165 0.572440 0.876825 0.035 Uiso 1 1 calc R . . . .
C9 C 0.3811(3) 0.6558(3) 0.4787(2) 0.0326(8) Uani 1 1 d . . . . .
H9A H 0.369429 0.607885 0.463365 0.039 Uiso 1 1 calc R . . . .
H9B H 0.431457 0.685950 0.450691 0.039 Uiso 1 1 calc R . . . .
C10 C 0.2918(3) 0.7118(3) 0.47075(19) 0.0298(8) Uani 1 1 d . . . . .
C11 C 0.2851(3) 0.7754(3) 0.5002(2) 0.0374(9) Uani 1 1 d . . . . .
H11 H 0.336029 0.780613 0.526737 0.045 Uiso 1 1 calc R . . . .
C12 C 0.2054(3) 0.8307(3) 0.4912(2) 0.0362(9) Uani 1 1 d . . . . .
H12 H 0.201405 0.872482 0.512554 0.043 Uiso 1 1 calc R . . . .
C13 C 0.1307(3) 0.8257(3) 0.45093(19) 0.0298(8) Uani 1 1 d . . . . .
C14 C 0.1372(3) 0.7625(3) 0.4213(2) 0.0323(8) Uani 1 1 d . . . . .
H14 H 0.087393 0.758627 0.393323 0.039 Uiso 1 1 calc R . . . .
C15 C 0.2153(3) 0.7057(3) 0.4322(2) 0.0337(8) Uani 1 1 d . . . . .
H15 H 0.217119 0.661691 0.413296 0.040 Uiso 1 1 calc R . . . .
C16 C 0.0478(3) 0.8885(2) 0.43778(19) 0.0274(7) Uani 1 1 d . . . . .
C17 C 0.5136(3) 0.5915(2) 0.5522(2) 0.0317(8) Uani 1 1 d . . . . .
H17C H 0.522591 0.552928 0.525445 0.038 Uiso 1 1 calc R . . . .
H17D H 0.527790 0.559527 0.598644 0.038 Uiso 1 1 calc R . . . .
C18 C 0.5829(3) 0.6583(2) 0.5293(2) 0.0307(8) Uani 1 1 d . . . . .
C19 C 0.6279(3) 0.6724(3) 0.4688(2) 0.0358(9) Uani 1 1 d . . . . .
H19 H 0.614787 0.639997 0.441090 0.043 Uiso 1 1 calc R . . . .
C20 C 0.6921(3) 0.7336(3) 0.4479(2) 0.0343(9) Uani 1 1 d . . . . .
H20 H 0.720405 0.744030 0.405590 0.041 Uiso 1 1 calc R . . . .
C21 C 0.7143(3) 0.7792(3) 0.4895(2) 0.0329(8) Uani 1 1 d . . . . .
C22 C 0.6701(4) 0.7648(3) 0.5509(2) 0.0385(10) Uani 1 1 d . . . . .
H22 H 0.685410 0.794883 0.579900 0.046 Uiso 1 1 calc R . . . .
C23 C 0.6036(4) 0.7060(3) 0.5691(2) 0.0376(10) Uani 1 1 d . . . . .
H23 H 0.571360 0.698374 0.609872 0.045 Uiso 1 1 calc R . . . .
C24 C 0.7858(3) 0.8439(2) 0.4680(2) 0.0310(8) Uani 1 1 d . . . . .
C25 C 0.2156(3) 0.4858(3) 0.9052(2) 0.0329(8) Uani 1 1 d . . . . .
H25A H 0.197533 0.514012 0.858754 0.039 Uiso 1 1 calc R . . . .
H25B H 0.204124 0.525964 0.930394 0.039 Uiso 1 1 calc R . . . .
C26 C 0.1565(3) 0.4133(3) 0.9331(2) 0.0312(8) Uani 1 1 d . . . . .
C27 C 0.1676(3) 0.3469(3) 0.9073(2) 0.0361(9) Uani 1 1 d . . . . .
H27 H 0.210565 0.349224 0.871879 0.043 Uiso 1 1 calc R . . . .
C28 C 0.1171(3) 0.2774(3) 0.9323(2) 0.0351(9) Uani 1 1 d . . . . .
H28 H 0.124657 0.232740 0.914008 0.042 Uiso 1 1 calc R . . . .
C29 C 0.0550(3) 0.2740(2) 0.9851(2) 0.0288(8) Uani 1 1 d . . . . .
C30 C 0.0428(3) 0.3399(3) 1.0112(2) 0.0311(8) Uani 1 1 d . . . . .
H30 H -0.000009 0.337713 1.046589 0.037 Uiso 1 1 calc R . . . .
C31 C 0.0944(3) 0.4098(3) 0.9848(2) 0.0323(8) Uani 1 1 d . . . . .
H31 H 0.086513 0.454838 1.002573 0.039 Uiso 1 1 calc R . . . .
C32 C -0.0012(3) 0.2011(3) 1.0108(2) 0.0281(8) Uani 1 1 d . . . . .
C33 C 0.3509(3) 0.4265(2) 0.97698(19) 0.0280(7) Uani 1 1 d . . . . .
H33A H 0.299699 0.398802 1.005692 0.034 Uiso 1 1 calc R . . . .
H33B H 0.365552 0.474569 0.991136 0.034 Uiso 1 1 calc R . . . .
C34 C 0.4377(3) 0.3674(2) 0.98586(18) 0.0258(7) Uani 1 1 d . . . . .
C35 C 0.5166(3) 0.3755(2) 1.02083(19) 0.0274(7) Uani 1 1 d . . . . .
H35 H 0.517180 0.422181 1.036590 0.033 Uiso 1 1 calc R . . . .
C36 C 0.5939(3) 0.3180(2) 1.03332(19) 0.0268(7) Uani 1 1 d . . . . .
H36 H 0.646082 0.324422 1.058356 0.032 Uiso 1 1 calc R . . . .
C37 C 0.5954(3) 0.2497(2) 1.00895(18) 0.0266(7) Uani 1 1 d . . . . .
C38 C 0.5181(3) 0.2417(3) 0.9722(2) 0.0328(8) Uani 1 1 d . . . . .
H38 H 0.519089 0.196477 0.954572 0.039 Uiso 1 1 calc R . . . .
C39 C 0.4394(3) 0.2993(3) 0.96100(19) 0.0300(8) Uani 1 1 d . . . . .
H39 H 0.386682 0.292582 0.936549 0.036 Uiso 1 1 calc R . . . .
C40 C 0.6785(3) 0.1867(2) 1.02269(19) 0.0278(7) Uani 1 1 d . . . . .
C41 C 0.6480(3) 0.3915(2) 0.74318(18) 0.0247(7) Uani 1 1 d . . . . .
C42 C 0.6262(3) 0.3736(2) 0.8100(2) 0.0311(8) Uani 1 1 d . . . . .
H42 H 0.617840 0.318105 0.835245 0.037 Uiso 1 1 calc R . . . .
C43 C 0.6168(3) 0.4356(2) 0.83970(19) 0.0285(7) Uani 1 1 d . . . . .
H43 H 0.604578 0.421695 0.885612 0.034 Uiso 1 1 calc R . . . .
C44 C 0.6247(3) 0.5179(2) 0.80403(19) 0.0267(7) Uani 1 1 d . . . . .
C45 C 0.6461(3) 0.5365(3) 0.7374(2) 0.0331(8) Uani 1 1 d . . . . .
H45 H 0.652961 0.592231 0.712230 0.040 Uiso 1 1 calc R . . . .
C46 C 0.6576(3) 0.4737(3) 0.7073(2) 0.0310(8) Uani 1 1 d . . . . .
H46 H 0.672234 0.487359 0.661701 0.037 Uiso 1 1 calc R . . . .
C47 C 0.6652(3) 0.3248(2) 0.7101(2) 0.0280(7) Uani 1 1 d . . . . .
H47A H 0.655042 0.349698 0.662099 0.034 Uiso 1 1 calc R . . . .
H47B H 0.732466 0.302218 0.717020 0.034 Uiso 1 1 calc R . . . .
C48 C 0.6061(3) 0.5855(2) 0.8363(2) 0.0284(8) Uani 1 1 d . . . . .
H48A H 0.537830 0.605254 0.831107 0.034 Uiso 1 1 calc R . . . .
H48B H 0.619338 0.561943 0.884060 0.034 Uiso 1 1 calc R . . . .
C49 C 0.5061(3) 0.2833(3) 0.7088(2) 0.0309(8) Uani 1 1 d . . . . .
H49A H 0.503842 0.285254 0.661940 0.037 Uiso 1 1 calc R . . . .
H49B H 0.488659 0.339852 0.711396 0.037 Uiso 1 1 calc R . . . .
C50 C 0.4347(3) 0.2258(2) 0.7471(2) 0.0283(7) Uani 1 1 d . . . . .
C51 C 0.4045(3) 0.2302(3) 0.8088(2) 0.0332(9) Uani 1 1 d . . . . .
H51 H 0.429264 0.269264 0.826680 0.040 Uiso 1 1 calc R . . . .
C52 C 0.3390(3) 0.1782(3) 0.8443(2) 0.0323(8) Uani 1 1 d . . . . .
H52 H 0.317799 0.182885 0.885692 0.039 Uiso 1 1 calc R . . . .
C53 C 0.3033(3) 0.1185(3) 0.81985(19) 0.0290(8) Uani 1 1 d . . . . .
C54 C 0.3346(3) 0.1124(3) 0.7585(2) 0.0325(8) Uani 1 1 d . . . . .
H54 H 0.312473 0.071292 0.741751 0.039 Uiso 1 1 calc R . . . .
C55 C 0.3982(3) 0.1666(3) 0.7225(2) 0.0319(8) Uani 1 1 d . . . . .
H55 H 0.417479 0.163552 0.680198 0.038 Uiso 1 1 calc R . . . .
C56 C 0.2310(3) 0.0631(3) 0.85899(19) 0.0291(8) Uani 1 1 d . . . . .
C57 C 0.6413(3) 0.1828(2) 0.7171(2) 0.0284(8) Uani 1 1 d . . . . .
H57A H 0.657509 0.198957 0.669677 0.034 Uiso 1 1 calc R . . . .
H57B H 0.591244 0.143424 0.724387 0.034 Uiso 1 1 calc R . . . .
C58 C 0.7273(3) 0.1404(2) 0.75591(19) 0.0266(7) Uani 1 1 d . . . . .
C59 C 0.7393(3) 0.1436(3) 0.8202(2) 0.0309(8) Uani 1 1 d . . . . .
H59 H 0.692853 0.173935 0.838590 0.037 Uiso 1 1 calc R . . . .
C60 C 0.8175(3) 0.1032(3) 0.8570(2) 0.0307(8) Uani 1 1 d . . . . .
H60 H 0.825410 0.107341 0.900084 0.037 Uiso 1 1 calc R . . . .
C61 C 0.8857(3) 0.0561(2) 0.83188(19) 0.0254(7) Uani 1 1 d . . . . .
C62 C 0.8740(3) 0.0528(2) 0.7678(2) 0.0289(8) Uani 1 1 d . . . . .
H62 H 0.919439 0.021038 0.750004 0.035 Uiso 1 1 calc R . . . .
C63 C 0.7970(3) 0.0954(2) 0.7301(2) 0.0290(8) Uani 1 1 d . . . . .
H63 H 0.791256 0.094053 0.686114 0.035 Uiso 1 1 calc R . . . .
C64 C 0.9692(3) 0.0124(2) 0.87310(19) 0.0250(7) Uani 1 1 d . . . . .
C65 C 0.7620(3) 0.6365(2) 0.8311(2) 0.0310(8) Uani 1 1 d . . . . .
H65A H 0.785161 0.582037 0.826170 0.037 Uiso 1 1 calc R . . . .
H65B H 0.767227 0.633191 0.878056 0.037 Uiso 1 1 calc R . . . .
C66 C 0.8224(3) 0.7026(3) 0.7899(2) 0.0306(8) Uani 1 1 d . . . . .
C67 C 0.8701(3) 0.7527(3) 0.8176(2) 0.0347(9) Uani 1 1 d . . . . .
H67 H 0.867219 0.744093 0.863735 0.042 Uiso 1 1 calc R . . . .
C68 C 0.9222(3) 0.8153(3) 0.7780(2) 0.0343(9) Uani 1 1 d . . . . .
H68 H 0.954422 0.849580 0.796976 0.041 Uiso 1 1 calc R . . . .
C69 C 0.9266(3) 0.8273(3) 0.71107(19) 0.0299(8) Uani 1 1 d . . . . .
C70 C 0.8767(3) 0.7785(3) 0.6829(2) 0.0366(9) Uani 1 1 d . . . . .
H70 H 0.877956 0.787744 0.636609 0.044 Uiso 1 1 calc R . . . .
C71 C 0.8253(3) 0.7164(3) 0.7232(2) 0.0370(9) Uani 1 1 d . . . . .
H71 H 0.791591 0.682952 0.704173 0.044 Uiso 1 1 calc R . . . .
C72 C 0.9868(3) 0.8903(3) 0.66771(19) 0.0286(8) Uani 1 1 d . . . . .
C73 C 0.6225(3) 0.7286(2) 0.8272(2) 0.0275(7) Uani 1 1 d . . . . .
H73A H 0.672481 0.767545 0.822732 0.033 Uiso 1 1 calc R . . . .
H73B H 0.602804 0.711035 0.873957 0.033 Uiso 1 1 calc R . . . .
C74 C 0.5383(3) 0.7730(2) 0.78558(19) 0.0260(7) Uani 1 1 d . . . . .
C75 C 0.4685(3) 0.8184(3) 0.81035(19) 0.0281(7) Uani 1 1 d . . . . .
H75 H 0.471502 0.817167 0.855145 0.034 Uiso 1 1 calc R . . . .
C76 C 0.3947(3) 0.8654(3) 0.7710(2) 0.0304(8) Uani 1 1 d . . . . .
H76 H 0.348562 0.896661 0.788683 0.036 Uiso 1 1 calc R . . . .
C77 C 0.3881(3) 0.8668(2) 0.70572(19) 0.0275(7) Uani 1 1 d . . . . .
C78 C 0.4575(3) 0.8210(3) 0.6803(2) 0.0322(8) Uani 1 1 d . . . . .
H78 H 0.453619 0.821667 0.635676 0.039 Uiso 1 1 calc R . . . .
C79 C 0.5317(3) 0.7748(2) 0.7195(2) 0.0298(8) Uani 1 1 d . . . . .
H79 H 0.578332 0.744163 0.701643 0.036 Uiso 1 1 calc R . . . .
C80 C 0.3078(3) 0.9146(2) 0.66292(19) 0.0285(8) Uani 1 1 d . . . . .
C81 C -0.2903(3) 0.9925(3) 0.5666(3) 0.0431(11) Uani 1 1 d . . . . .
H81 H -0.302034 1.008902 0.520535 0.052 Uiso 1 1 calc R . . . .
C82 C -0.3534(5) 0.9683(4) 0.6757(3) 0.0598(17) Uani 1 1 d . . . . .
H82A H -0.290867 0.938391 0.687680 0.090 Uiso 1 1 calc GR . . . .
H82B H -0.403298 0.931518 0.695284 0.090 Uiso 1 1 calc GR . . . .
H82C H -0.359157 1.016382 0.692283 0.090 Uiso 1 1 calc GR . . . .
C83 C -0.4561(4) 1.0309(5) 0.5788(4) 0.076(2) Uani 1 1 d . . . . .
H83A H -0.453398 1.046968 0.530671 0.115 Uiso 1 1 calc GR . . . .
H83B H -0.474419 1.079748 0.592971 0.115 Uiso 1 1 calc GR . . . .
H83C H -0.503079 0.989967 0.594612 0.115 Uiso 1 1 calc GR . . . .
C84 C 0.2802(3) 0.0463(3) 1.0356(2) 0.0395(10) Uani 1 1 d . . . . .
H84 H 0.299469 0.018431 1.004336 0.047 Uiso 1 1 calc R . . . .
C85 C 0.4360(4) 0.0037(4) 1.0857(4) 0.0648(17) Uani 1 1 d . . . . .
H85A H 0.445659 -0.019965 1.049195 0.097 Uiso 1 1 calc GR . . . .
H85B H 0.439821 -0.040903 1.127538 0.097 Uiso 1 1 calc GR . . . .
H85C H 0.485313 0.041514 1.084607 0.097 Uiso 1 1 calc GR . . . .
C86 C 0.3158(4) 0.0879(5) 1.1298(4) 0.070(2) Uani 1 1 d . . . . .
H86A H 0.271557 0.136374 1.110766 0.105 Uiso 1 1 calc GR . . . .
H86B H 0.372452 0.105183 1.146319 0.105 Uiso 1 1 calc GR . . . .
H86C H 0.284738 0.048572 1.166195 0.105 Uiso 1 1 calc GR . . . .
O23 O 0.8160(6) 0.4464(6) 0.9559(5) 0.139(3) Uani 1 1 d . . . . .
N7 N 0.8609(4) 0.3725(4) 0.8898(3) 0.0661(14) Uani 1 1 d . . . . .
C87 C 0.8151(5) 0.3824(6) 0.9436(4) 0.080(2) Uani 1 1 d . . . . .
H87 H 0.782253 0.338559 0.971662 0.095 Uiso 1 1 calc R . . . .
C88 C 0.9158(6) 0.4346(6) 0.8475(5) 0.096(3) Uani 1 1 d . . . . .
H88A H 0.879559 0.463313 0.807286 0.144 Uiso 1 1 calc GR . . . .
H88B H 0.975456 0.408435 0.836052 0.144 Uiso 1 1 calc GR . . . .
H88C H 0.930030 0.474564 0.870271 0.144 Uiso 1 1 calc GR . . . .
C89 C 0.8570(7) 0.2985(5) 0.8696(5) 0.093(3) Uani 1 1 d . . . . .
H89A H 0.908220 0.257520 0.891326 0.140 Uiso 1 1 calc GR . . . .
H89B H 0.864784 0.312597 0.821732 0.140 Uiso 1 1 calc GR . . . .
H89C H 0.795420 0.275488 0.881964 0.140 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 2.053(3) . ?
Co1 O3 2.064(3) 1_455 ?
Co1 O13 2.156(3) 2_676 ?
Co1 O15 2.110(3) 2_576 ?
Co1 O17 2.116(3) . ?
Co1 O18 2.063(3) . ?
Co2 O1 2.125(3) . ?
Co2 O1 2.186(3) 2_576 ?
Co2 O4 2.041(3) 1_455 ?
Co2 O14 2.066(3) 1_455 ?
Co2 O17 2.066(3) . ?
Co2 O20 2.101(3) . ?
Co3 O5 2.053(3) . ?
Co3 O9 2.033(3) . ?
Co3 O11 2.199(3) 2_657 ?
Co3 O11 2.129(3) 1_455 ?
Co3 O19 2.070(3) . ?
Co3 O21 2.086(3) . ?
Co4 O6 2.113(3) 1_655 ?
Co4 O7 2.076(3) . ?
Co4 O10 2.076(3) 2_657 ?
Co4 O12 2.094(3) 2_757 ?
Co4 O19 2.126(3) 2_657 ?
Co4 O22 2.074(3) . ?
O1 C16 1.290(4) . ?
O2 C16 1.243(5) . ?
O3 C24 1.243(5) . ?
O4 C24 1.270(5) . ?
O5 C32 1.294(4) . ?
O6 C32 1.248(5) . ?
O7 C40 1.273(5) . ?
O8 C40 1.264(5) . ?
O9 C56 1.260(5) . ?
O10 C56 1.258(5) . ?
O11 C64 1.288(4) . ?
O12 C64 1.253(5) . ?
O13 C72 1.270(4) . ?
O14 C72 1.266(5) . ?
O15 C80 1.268(5) . ?
O16 C80 1.260(5) . ?
O17 H17A 0.839(19) . ?
O17 H17B 0.84(2) . ?
O18 H18A 0.8724 . ?
O18 H18B 0.7749 . ?
O19 H19A 0.832(19) . ?
O19 H19B 0.85(2) . ?
O20 C81 1.233(6) . ?
O21 C84 1.228(6) . ?
O22 H22A 0.840(2) . ?
O22 H22B 0.84(2) . ?
N1 C7 1.466(5) . ?
N1 C9 1.462(5) . ?
N1 C17 1.467(5) . ?
N2 C8 1.462(5) . ?
N2 C25 1.471(5) . ?
N2 C33 1.455(5) . ?
N3 C47 1.467(5) . ?
N3 C49 1.474(5) . ?
N3 C57 1.465(5) . ?
N4 C48 1.457(4) . ?
N4 C65 1.462(5) . ?
N4 C73 1.460(5) . ?
N5 C81 1.321(7) . ?
N5 C82 1.429(8) . ?
N5 C83 1.445(9) . ?
N6 C84 1.320(6) . ?
N6 C85 1.441(8) . ?
N6 C86 1.456(7) . ?
C1 C2 1.399(6) . ?
C1 C6 1.390(5) . ?
C1 C7 1.499(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.393(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(5) . ?
C4 C5 1.401(6) . ?
C4 C8 1.507(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(6) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.497(6) . ?
C10 C11 1.398(6) . ?
C10 C15 1.398(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.396(5) . ?
C13 C14 1.396(5) . ?
C13 C16 1.489(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(6) . ?
C15 H15 0.9500 . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C17 C18 1.519(5) . ?
C18 C19 1.387(6) . ?
C18 C23 1.388(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.399(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.397(5) . ?
C21 C22 1.398(6) . ?
C21 C24 1.516(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(6) . ?
C23 H23 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.507(5) . ?
C26 C27 1.393(6) . ?
C26 C31 1.382(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.390(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.401(6) . ?
C29 C30 1.389(5) . ?
C29 C32 1.483(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.406(5) . ?
C31 H31 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.496(6) . ?
C34 C35 1.390(5) . ?
C34 C39 1.410(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.379(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.405(5) . ?
C37 C38 1.395(5) . ?
C37 C40 1.492(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.393(6) . ?
C39 H39 0.9500 . ?
C41 C42 1.396(5) . ?
C41 C46 1.392(5) . ?
C41 C47 1.508(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.380(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.388(5) . ?
C44 C45 1.390(6) . ?
C44 C48 1.512(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.399(6) . ?
C46 H46 0.9500 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.509(5) . ?
C50 C51 1.396(6) . ?
C50 C55 1.402(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.381(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.400(5) . ?
C53 C54 1.401(5) . ?
C53 C56 1.507(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.387(6) . ?
C55 H55 0.9500 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.489(6) . ?
C58 C59 1.402(5) . ?
C58 C63 1.400(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.376(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.401(6) . ?
C61 C62 1.397(5) . ?
C61 C64 1.490(6) . ?
C62 H62 0.9500 . ?
C62 C63 1.381(6) . ?
C63 H63 0.9500 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.513(5) . ?
C66 C67 1.391(5) . ?
C66 C71 1.370(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.395(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.378(5) . ?
C69 C70 1.400(5) . ?
C69 C72 1.496(5) . ?
C70 H70 0.9500 . ?
C70 C71 1.390(6) . ?
C71 H71 0.9500 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.505(6) . ?
C74 C75 1.393(6) . ?
C74 C79 1.403(5) . ?
C75 H75 0.9500 . ?
C75 C76 1.387(6) . ?
C76 H76 0.9500 . ?
C76 C77 1.388(5) . ?
C77 C78 1.401(6) . ?
C77 C80 1.491(6) . ?
C78 H78 0.9500 . ?
C78 C79 1.386(6) . ?
C79 H79 0.9500 . ?
C81 H81 0.9500 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84 0.9500 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
O23 C87 1.192(10) . ?
N7 C87 1.352(10) . ?
N7 C88 1.435(11) . ?
N7 C89 1.453(9) . ?
C87 H87 0.9500 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 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
O2 Co1 O3 89.14(13) . 1_455 ?
O2 Co1 O13 90.31(13) . 2_676 ?
O2 Co1 O15 173.94(11) . 2_576 ?
O2 Co1 O17 98.84(12) . . ?
O2 Co1 O18 87.90(13) . . ?
O3 Co1 O13 177.56(11) 1_455 2_676 ?
O3 Co1 O15 92.26(13) 1_455 2_576 ?
O3 Co1 O17 88.09(11) 1_455 . ?
O15 Co1 O13 88.53(13) 2_576 2_676 ?
O15 Co1 O17 87.11(12) 2_576 . ?
O17 Co1 O13 89.65(11) . 2_676 ?
O18 Co1 O3 95.17(12) . 1_455 ?
O18 Co1 O13 87.19(12) . 2_676 ?
O18 Co1 O15 86.10(13) . 2_576 ?
O18 Co1 O17 172.57(14) . . ?
O1 Co2 O1 81.69(11) . 2_576 ?
O4 Co2 O1 169.44(12) 1_455 2_576 ?
O4 Co2 O1 100.99(12) 1_455 . ?
O4 Co2 O14 104.26(12) 1_455 1_455 ?
O4 Co2 O17 89.22(12) 1_455 . ?
O4 Co2 O20 86.58(13) 1_455 . ?
O14 Co2 O1 81.79(12) 1_455 . ?
O14 Co2 O1 86.21(11) 1_455 2_576 ?
O14 Co2 O20 90.60(13) 1_455 . ?
O17 Co2 O1 80.76(11) . 2_576 ?
O17 Co2 O1 85.57(12) . . ?
O17 Co2 O14 163.02(11) . 1_455 ?
O17 Co2 O20 100.62(13) . . ?
O20 Co2 O1 91.95(12) . 2_576 ?
O20 Co2 O1 170.35(11) . . ?
O5 Co3 O11 81.97(11) . 1_455 ?
O5 Co3 O11 85.41(12) . 2_657 ?
O5 Co3 O19 162.71(11) . . ?
O5 Co3 O21 93.26(12) . . ?
O9 Co3 O5 103.94(12) . . ?
O9 Co3 O11 100.31(11) . 1_455 ?
O9 Co3 O11 170.36(12) . 2_657 ?
O9 Co3 O19 89.62(12) . . ?
O9 Co3 O21 88.79(12) . . ?
O11 Co3 O11 83.09(11) 1_455 2_657 ?
O19 Co3 O11 81.65(11) . 2_657 ?
O19 Co3 O11 85.12(11) . 1_455 ?
O19 Co3 O21 97.77(12) . . ?
O21 Co3 O11 88.36(11) . 2_657 ?
O21 Co3 O11 170.50(11) . 1_455 ?
O6 Co4 O19 89.04(11) 1_655 2_657 ?
O7 Co4 O6 90.69(13) . 1_655 ?
O7 Co4 O12 174.23(10) . 2_757 ?
O7 Co4 O19 86.85(11) . 2_657 ?
O10 Co4 O6 174.90(11) 2_657 1_655 ?
O10 Co4 O7 92.96(12) 2_657 . ?
O10 Co4 O12 87.16(12) 2_657 2_757 ?
O10 Co4 O19 87.61(11) 2_657 2_657 ?
O12 Co4 O6 89.56(12) 2_757 1_655 ?
O12 Co4 O19 98.91(11) 2_757 2_657 ?
O22 Co4 O6 92.57(12) . 1_655 ?
O22 Co4 O7 89.50(13) . . ?
O22 Co4 O10 91.02(12) . 2_657 ?
O22 Co4 O12 84.74(12) . 2_757 ?
O22 Co4 O19 176.03(12) . 2_657 ?
Co2 O1 Co2 98.31(11) . 2_576 ?
C16 O1 Co2 124.3(2) . . ?
C16 O1 Co2 131.7(2) . 2_576 ?
C16 O2 Co1 130.0(3) . . ?
C24 O3 Co1 130.3(2) . 1_655 ?
C24 O4 Co2 136.1(3) . 1_655 ?
C32 O5 Co3 135.4(3) . . ?
C32 O6 Co4 129.9(2) . 1_455 ?
C40 O7 Co4 128.7(3) . . ?
C56 O9 Co3 136.5(3) . . ?
C56 O10 Co4 130.6(3) . 2_657 ?
Co3 O11 Co3 96.91(11) 1_655 2_657 ?
C64 O11 Co3 126.2(2) . 1_655 ?
C64 O11 Co3 131.9(2) . 2_657 ?
C64 O12 Co4 127.9(3) . 2_757 ?
C72 O13 Co1 127.5(3) . 2_676 ?
C72 O14 Co2 136.1(3) . 1_655 ?
C80 O15 Co1 128.5(3) . 2_576 ?
Co1 O17 H17A 103(3) . . ?
Co1 O17 H17B 104(7) . . ?
Co2 O17 Co1 115.75(15) . . ?
Co2 O17 H17A 103(3) . . ?
Co2 O17 H17B 122(10) . . ?
H17A O17 H17B 108(10) . . ?
Co1 O18 H18A 111.4 . . ?
Co1 O18 H18B 114.6 . . ?
H18A O18 H18B 113.9 . . ?
Co3 O19 Co4 116.08(14) . 2_657 ?
Co3 O19 H19A 111(4) . . ?
Co3 O19 H19B 130(4) . . ?
Co4 O19 H19A 100(4) 2_657 . ?
Co4 O19 H19B 82(4) 2_657 . ?
H19A O19 H19B 111(6) . . ?
C81 O20 Co2 124.8(3) . . ?
C84 O21 Co3 121.9(3) . . ?
Co4 O22 H22A 110(4) . . ?
Co4 O22 H22B 125(9) . . ?
H22A O22 H22B 113(5) . . ?
C7 N1 C17 110.9(3) . . ?
C9 N1 C7 110.3(3) . . ?
C9 N1 C17 112.1(3) . . ?
C8 N2 C25 111.0(3) . . ?
C33 N2 C8 111.4(3) . . ?
C33 N2 C25 111.9(3) . . ?
C47 N3 C49 110.0(3) . . ?
C57 N3 C47 111.5(3) . . ?
C57 N3 C49 111.4(3) . . ?
C48 N4 C65 111.8(3) . . ?
C48 N4 C73 111.4(3) . . ?
C73 N4 C65 110.5(3) . . ?
C81 N5 C82 121.6(5) . . ?
C81 N5 C83 120.7(6) . . ?
C82 N5 C83 117.6(5) . . ?
C84 N6 C85 122.6(4) . . ?
C84 N6 C86 119.2(5) . . ?
C85 N6 C86 117.7(5) . . ?
C2 C1 C7 120.9(3) . . ?
C6 C1 C2 117.7(4) . . ?
C6 C1 C7 121.4(4) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 120.9(4) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 118.4(4) . . ?
C3 C4 C8 121.2(4) . . ?
C5 C4 C8 120.3(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(4) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 119.2 . . ?
C5 C6 C1 121.6(4) . . ?
C5 C6 H6 119.2 . . ?
N1 C7 C1 113.3(3) . . ?
N1 C7 H7A 108.9 . . ?
N1 C7 H7B 108.9 . . ?
C1 C7 H7A 108.9 . . ?
C1 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
N2 C8 C4 113.6(3) . . ?
N2 C8 H8A 108.8 . . ?
N2 C8 H8B 108.8 . . ?
C4 C8 H8A 108.8 . . ?
C4 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
N1 C9 H9A 109.2 . . ?
N1 C9 H9B 109.2 . . ?
N1 C9 C10 112.3(3) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C11 C10 C9 119.6(4) . . ?
C15 C10 C9 122.4(4) . . ?
C15 C10 C11 118.0(4) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.0(4) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.6(4) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C14 118.6(4) . . ?
C12 C13 C16 120.6(3) . . ?
C14 C13 C16 120.8(3) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(4) . . ?
C15 C14 H14 119.7 . . ?
C10 C15 H15 119.4 . . ?
C14 C15 C10 121.2(4) . . ?
C14 C15 H15 119.4 . . ?
O1 C16 C13 118.0(3) . . ?
O2 C16 O1 123.9(4) . . ?
O2 C16 C13 118.1(3) . . ?
N1 C17 H17C 109.1 . . ?
N1 C17 H17D 109.1 . . ?
N1 C17 C18 112.3(3) . . ?
H17C C17 H17D 107.9 . . ?
C18 C17 H17C 109.1 . . ?
C18 C17 H17D 109.1 . . ?
C19 C18 C17 121.2(3) . . ?
C19 C18 C23 118.4(4) . . ?
C23 C18 C17 120.4(4) . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.1(4) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.6(4) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C22 119.7(4) . . ?
C20 C21 C24 119.9(4) . . ?
C22 C21 C24 120.4(3) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.3(4) . . ?
C23 C22 H22 120.4 . . ?
C18 C23 C22 121.8(4) . . ?
C18 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
O3 C24 O4 127.3(4) . . ?
O3 C24 C21 116.5(3) . . ?
O4 C24 C21 116.2(4) . . ?
N2 C25 H25A 109.9 . . ?
N2 C25 H25B 109.9 . . ?
N2 C25 C26 109.1(3) . . ?
H25A C25 H25B 108.3 . . ?
C26 C25 H25A 109.9 . . ?
C26 C25 H25B 109.9 . . ?
C27 C26 C25 118.7(4) . . ?
C31 C26 C25 121.9(4) . . ?
C31 C26 C27 119.4(4) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.2(4) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 H28 120.5 . . ?
C27 C28 C29 119.0(4) . . ?
C29 C28 H28 120.5 . . ?
C28 C29 C32 119.3(3) . . ?
C30 C29 C28 120.5(4) . . ?
C30 C29 C32 120.2(4) . . ?
C29 C30 H30 120.3 . . ?
C29 C30 C31 119.5(4) . . ?
C31 C30 H30 120.3 . . ?
C26 C31 C30 120.4(4) . . ?
C26 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
O5 C32 C29 116.5(3) . . ?
O6 C32 O5 123.3(3) . . ?
O6 C32 C29 120.0(3) . . ?
N2 C33 H33A 109.0 . . ?
N2 C33 H33B 109.0 . . ?
N2 C33 C34 112.9(3) . . ?
H33A C33 H33B 107.8 . . ?
C34 C33 H33A 109.0 . . ?
C34 C33 H33B 109.0 . . ?
C35 C34 C33 121.7(3) . . ?
C35 C34 C39 118.2(4) . . ?
C39 C34 C33 120.0(3) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 C34 122.0(3) . . ?
C36 C35 H35 119.0 . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.9(3) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 C40 120.2(3) . . ?
C38 C37 C36 119.0(4) . . ?
C38 C37 C40 120.8(3) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 C37 120.7(3) . . ?
C39 C38 H38 119.6 . . ?
C34 C39 H39 119.9 . . ?
C38 C39 C34 120.2(3) . . ?
C38 C39 H39 119.9 . . ?
O7 C40 C37 117.5(3) . . ?
O8 C40 O7 124.6(4) . . ?
O8 C40 C37 117.9(3) . . ?
C42 C41 C47 122.1(3) . . ?
C46 C41 C42 118.2(3) . . ?
C46 C41 C47 119.7(3) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.6(4) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 119.2 . . ?
C42 C43 C44 121.5(4) . . ?
C44 C43 H43 119.2 . . ?
C43 C44 C45 118.3(3) . . ?
C43 C44 C48 120.6(3) . . ?
C45 C44 C48 121.0(3) . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.5(4) . . ?
C46 C45 H45 119.8 . . ?
C41 C46 C45 120.8(4) . . ?
C41 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
N3 C47 C41 113.6(3) . . ?
N3 C47 H47A 108.8 . . ?
N3 C47 H47B 108.8 . . ?
C41 C47 H47A 108.8 . . ?
C41 C47 H47B 108.8 . . ?
H47A C47 H47B 107.7 . . ?
N4 C48 C44 114.0(3) . . ?
N4 C48 H48A 108.7 . . ?
N4 C48 H48B 108.7 . . ?
C44 C48 H48A 108.7 . . ?
C44 C48 H48B 108.7 . . ?
H48A C48 H48B 107.6 . . ?
N3 C49 H49A 109.2 . . ?
N3 C49 H49B 109.2 . . ?
N3 C49 C50 111.9(3) . . ?
H49A C49 H49B 107.9 . . ?
C50 C49 H49A 109.2 . . ?
C50 C49 H49B 109.2 . . ?
C51 C50 C49 119.9(3) . . ?
C51 C50 C55 118.5(3) . . ?
C55 C50 C49 121.5(4) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 C50 120.5(3) . . ?
C52 C51 H51 119.7 . . ?
C51 C52 H52 119.6 . . ?
C51 C52 C53 120.8(4) . . ?
C53 C52 H52 119.6 . . ?
C52 C53 C54 119.1(3) . . ?
C52 C53 C56 119.9(3) . . ?
C54 C53 C56 120.9(3) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 C53 119.5(3) . . ?
C55 C54 H54 120.2 . . ?
C50 C55 H55 119.3 . . ?
C54 C55 C50 121.4(4) . . ?
C54 C55 H55 119.3 . . ?
O9 C56 C53 116.6(3) . . ?
O10 C56 O9 127.1(4) . . ?
O10 C56 C53 116.4(3) . . ?
N3 C57 H57A 108.9 . . ?
N3 C57 H57B 108.9 . . ?
N3 C57 C58 113.2(3) . . ?
H57A C57 H57B 107.7 . . ?
C58 C57 H57A 108.9 . . ?
C58 C57 H57B 108.9 . . ?
C59 C58 C57 120.2(4) . . ?
C63 C58 C57 121.4(3) . . ?
C63 C58 C59 118.4(4) . . ?
C58 C59 H59 119.7 . . ?
C60 C59 C58 120.6(4) . . ?
C60 C59 H59 119.7 . . ?
C59 C60 H60 119.6 . . ?
C59 C60 C61 120.9(4) . . ?
C61 C60 H60 119.6 . . ?
C60 C61 C64 119.7(3) . . ?
C62 C61 C60 118.6(4) . . ?
C62 C61 C64 121.7(3) . . ?
C61 C62 H62 119.7 . . ?
C63 C62 C61 120.6(4) . . ?
C63 C62 H62 119.7 . . ?
C58 C63 H63 119.5 . . ?
C62 C63 C58 120.9(4) . . ?
C62 C63 H63 119.5 . . ?
O11 C64 C61 118.1(3) . . ?
O12 C64 O11 123.9(4) . . ?
O12 C64 C61 118.0(3) . . ?
N4 C65 H65A 109.7 . . ?
N4 C65 H65B 109.7 . . ?
N4 C65 C66 109.8(3) . . ?
H65A C65 H65B 108.2 . . ?
C66 C65 H65A 109.7 . . ?
C66 C65 H65B 109.7 . . ?
C67 C66 C65 121.7(4) . . ?
C71 C66 C65 118.7(3) . . ?
C71 C66 C67 119.5(4) . . ?
C66 C67 H67 119.8 . . ?
C66 C67 C68 120.3(4) . . ?
C68 C67 H67 119.8 . . ?
C67 C68 H68 120.2 . . ?
C69 C68 C67 119.7(4) . . ?
C69 C68 H68 120.2 . . ?
C68 C69 C70 120.1(4) . . ?
C68 C69 C72 121.1(3) . . ?
C70 C69 C72 118.8(3) . . ?
C69 C70 H70 120.3 . . ?
C71 C70 C69 119.3(4) . . ?
C71 C70 H70 120.3 . . ?
C66 C71 C70 121.0(4) . . ?
C66 C71 H71 119.5 . . ?
C70 C71 H71 119.5 . . ?
O13 C72 C69 119.2(3) . . ?
O14 C72 O13 123.4(3) . . ?
O14 C72 C69 117.3(3) . . ?
N4 C73 H73A 108.8 . . ?
N4 C73 H73B 108.8 . . ?
N4 C73 C74 113.6(3) . . ?
H73A C73 H73B 107.7 . . ?
C74 C73 H73A 108.8 . . ?
C74 C73 H73B 108.8 . . ?
C75 C74 C73 120.6(3) . . ?
C75 C74 C79 118.4(4) . . ?
C79 C74 C73 120.8(4) . . ?
C74 C75 H75 119.3 . . ?
C76 C75 C74 121.4(4) . . ?
C76 C75 H75 119.3 . . ?
C75 C76 H76 119.9 . . ?
C75 C76 C77 120.2(4) . . ?
C77 C76 H76 119.9 . . ?
C76 C77 C78 119.0(4) . . ?
C76 C77 C80 121.2(4) . . ?
C78 C77 C80 119.7(4) . . ?
C77 C78 H78 119.7 . . ?
C79 C78 C77 120.7(4) . . ?
C79 C78 H78 119.7 . . ?
C74 C79 H79 119.8 . . ?
C78 C79 C74 120.4(4) . . ?
C78 C79 H79 119.8 . . ?
O15 C80 C77 117.6(3) . . ?
O16 C80 O15 124.1(4) . . ?
O16 C80 C77 118.3(4) . . ?
O20 C81 N5 124.5(5) . . ?
O20 C81 H81 117.7 . . ?
N5 C81 H81 117.7 . . ?
N5 C82 H82A 109.5 . . ?
N5 C82 H82B 109.5 . . ?
N5 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N5 C83 H83A 109.5 . . ?
N5 C83 H83B 109.5 . . ?
N5 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O21 C84 N6 125.0(4) . . ?
O21 C84 H84 117.5 . . ?
N6 C84 H84 117.5 . . ?
N6 C85 H85A 109.5 . . ?
N6 C85 H85B 109.5 . . ?
N6 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N6 C86 H86A 109.5 . . ?
N6 C86 H86B 109.5 . . ?
N6 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C87 N7 C88 122.8(7) . . ?
C87 N7 C89 122.6(7) . . ?
C88 N7 C89 114.6(7) . . ?
O23 C87 N7 119.8(9) . . ?
O23 C87 H87 120.1 . . ?
N7 C87 H87 120.1 . . ?
N7 C88 H88A 109.5 . . ?
N7 C88 H88B 109.5 . . ?
N7 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N7 C89 H89A 109.5 . . ?
N7 C89 H89B 109.5 . . ?
N7 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 1.449
4 0 0 5.805
-1 1 0 1.993
0 1 0 1.260
1 1 0 1.844
0 2 0 2.520
1 2 0 2.807
-4 -6 1 9.496
-3 -4 1 6.713
-2 2 1 3.922
-1 2 1 2.917
-2 3 1 4.813
2 3 1 4.444
2 4 1 5.439
0 3 2 3.712
1 3 2 3.878
-3 -3 3 6.825
-2 -2 3 5.215
-2 -1 3 4.551
2 -1 3 4.687
-2 -1 4 5.340
0 2 4 4.048
-4 2 7 9.013

_platon_squeeze_details          
;
TITL 5.res in P-1
CELL   14.1010   16.9980   21.3050     72.50     88.77     85.34
SPGR P-1
# Solvent Accessible Volume =       880
# Electrons Found in S.A.V. =       276
# Note: Atoms in Void as Cxxx and Qxxx all others
Q101 1.000 1.000 0.500 !       5.71 eA-3
C102 0.887 0.328 0.300 !       4.00 eA-3
Q103 1.000 1.000 0.000 !       3.88 eA-3
C104 0.121 0.427 0.464 !       3.88 eA-3
C105 0.985 0.785 0.272 !       3.42 eA-3
C106 0.845 0.296 0.207 !       3.36 eA-3
C107 0.956 0.690 0.281 !       3.29 eA-3
C108 0.031 0.627 0.307 !       3.15 eA-3
C109 0.107 0.621 0.326 !       3.05 eA-3
C110 0.237 0.507 0.442 !       2.95 eA-3
C111 0.925 0.737 0.284 !       2.74 eA-3
C112 0.934 0.412 0.246 !       2.73 eA-3
C113 0.137 0.406 0.399 !       2.54 eA-3
Q114 0.876 0.058 0.125 !       2.50 eA-3
C115 0.848 0.302 0.246 !       2.48 eA-3
C116 0.171 0.467 0.486 !       2.45 eA-3
C117 0.890 0.289 0.381 !       2.44 eA-3
C118 0.939 0.639 0.487 !       2.38 eA-3
C119 0.812 0.321 0.129 !       2.16 eA-3
Q120 0.890 0.924 0.387 !       1.96 eA-3
C121 0.861 0.696 0.267 !       1.94 eA-3
C122 0.831 0.244 0.319 !       1.88 eA-3
Q123 0.846 0.946 0.385 !       1.83 eA-3
C124 0.863 0.515 0.462 !       1.59 eA-3
C125 0.863 0.614 0.284 !       1.35 eA-3
C126 0.892 0.453 0.380 !       1.31 eA-3
Q127 0.063 0.046 0.408 !       1.28 eA-3
Q128 0.864 0.984 0.467 !       1.21 eA-3
C129 0.891 0.447 0.330 !       1.20 eA-3
C130 0.172 0.462 0.436 !       1.20 eA-3
C131 0.889 0.421 0.299 !       1.14 eA-3
C132 0.047 0.677 0.286 !       1.09 eA-3
C133 0.113 0.556 0.363 !       1.05 eA-3
Q134 0.970 0.033 0.325 !       1.03 eA-3
Q135 0.889 0.086 0.004 !       0.98 eA-3
C136 0.937 0.797 0.231 !       0.96 eA-3
Q137 0.031 0.923 0.098 !       0.94 eA-3
Q138 0.731 0.128 0.386 !       0.94 eA-3
Q139 0.052 0.692 0.235 !       0.93 eA-3
C140 0.985 0.392 0.488 !       0.91 eA-3
Q141 0.984 0.979 0.172 !       0.88 eA-3
C142 0.783 0.349 0.172 !       0.86 eA-3
Q143 0.901 0.051 0.428 !       0.86 eA-3
Q144 0.736 0.107 0.001 !       0.86 eA-3
C145 0.913 0.773 0.235 !       0.85 eA-3
Q146 0.893 0.129 0.074 !       0.84 eA-3
C147 0.081 0.501 0.377 !       0.83 eA-3
Q148 0.747 0.078 0.407 !       0.83 eA-3
C149 0.904 0.674 0.419 !       0.83 eA-3
C150 0.997 0.425 0.443 !       0.83 eA-3
Q151 0.949 0.247 0.396 !       0.82 eA-3
C152 0.828 0.605 0.328 !       0.82 eA-3
C153 0.968 0.277 0.411 !       0.82 eA-3
Q154 0.751 0.914 0.092 !       0.81 eA-3
Q155 0.862 0.923 0.068 !       0.81 eA-3
Q156 0.826 0.017 0.323 !       0.80 eA-3
Q157 0.969 0.108 0.506 !       0.80 eA-3
C158 0.863 0.408 0.234 !       0.79 eA-3
Q159 0.267 0.836 0.042 !       0.79 eA-3
Q160 0.683 0.451 0.328 !       0.78 eA-3
C161 0.955 0.724 0.229 !       0.78 eA-3
C162 0.985 0.360 0.452 !       0.78 eA-3
Q163 0.133 0.020-0.004 !       0.77 eA-3
Q164 0.844 0.203 0.481 !       0.77 eA-3
Q165 0.969 0.222 0.425 !       0.77 eA-3
C166 0.826 0.631 0.347 !       0.76 eA-3
C167 0.151 0.546 0.383 !       0.75 eA-3
Q168 0.062 0.949 0.157 !       0.75 eA-3
C169 0.934 0.372 0.417 !       0.74 eA-3
C170 0.907 0.722 0.450 !       0.74 eA-3
Q171 0.935 1.002 0.186 !       0.74 eA-3
Q172 0.279 0.837 0.018 !       0.73 eA-3
Q173 0.237 0.796 0.485 !       0.73 eA-3
Q174 0.159 0.706 0.445 !       0.73 eA-3
C175 0.108 0.483 0.414 !       0.73 eA-3
Q176 0.831 0.097 0.446 !       0.72 eA-3
Q177 0.359 0.298 0.206 !       0.72 eA-3
Q178 0.987 0.846 0.414 !       0.72 eA-3
C179 0.781 0.622 0.378 !       0.72 eA-3
Q180 0.159 0.249 0.293 !       0.71 eA-3
C181 0.127 0.344 0.442 !       0.71 eA-3
Q182 0.784 0.028 0.341 !       0.71 eA-3
Q183 0.811 0.131 0.214 !       0.71 eA-3
Q184 0.873 0.829 0.439 !       0.71 eA-3
C185 0.066 0.581 0.440 !       0.71 eA-3
C186 0.018 0.531 0.480 !       0.71 eA-3
Q187 0.047 0.088 0.453 !       0.70 eA-3
Q188 0.174 0.672 0.067 !       0.70 eA-3
C189 0.970 0.455 0.392 !       0.70 eA-3
C190 0.852 0.453 0.274 !       0.70 eA-3
Q191 0.798 0.059 0.417 !       0.70 eA-3
Q192 0.917 0.982 0.347 !       0.69 eA-3
C193 0.892 0.512 0.278 !       0.69 eA-3
C194 0.980 0.341 0.394 !       0.69 eA-3
Q195 0.438 0.721 0.281 !       0.69 eA-3
Q196 0.732 0.144 0.078 !       0.68 eA-3
Q197 0.061 0.590 0.237 !       0.68 eA-3
Q198 0.222 0.250 0.374 !       0.68 eA-3
Q199 0.667 0.407 0.309 !       0.68 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 881 276 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'From reaction mixture'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1883159'
loop_
_audit_author_name
_audit_author_address
'Adrian J Emerson'
;Monash University
Australia
;
_audit_update_record             
;
2018-12-05 deposited with the CCDC.	2019-04-17 downloaded from the CCDC.
;
_audit_creation_date             2018-12-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
# start Validation Reply Form
_vrf_RINTA01_2                   
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Very weakly diffracting crystal with void volume
;
_vrf_THETM01_2                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Crystal was not difracting past 0.9 Ang
;
_vrf_PLAT029_2                   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.950 Why?  
RESPONSE: Crystal suffered radiation damage and merging datasets lowered the 
quality of data
;
_vrf_PLAT084_2                   
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.36 Report
RESPONSE: Very weakly diffracting crystal with void volume
;
_vrf_PLAT420_2                   
;
PROBLEM: D-H Without Acceptor       O5       --H5A      .     Please Check 
RESPONSE: Hydrogen atom is directed into the solvent void, 
with diffuse electron density within the void 
accounted for with SQUEEZE.
;

# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H18 Cu N O5'
_chemical_formula_sum            'C20 H18 Cu N O5'
_chemical_formula_weight         415.89
_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 0.3290 1.2590 '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                   16.204(4)
_cell_length_b                   13.645(5)
_cell_length_c                   22.195(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.12(3)
_cell_angle_gamma                90
_cell_volume                     4900(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3347
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.255
_cell_measurement_theta_min      1.952
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.915
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3138
_diffrn_reflns_av_unetI/netI     0.1729
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19498
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        23.258
_diffrn_reflns_theta_max         23.258
_diffrn_reflns_theta_min         1.953
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'ADSC Quantum 315r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2086
_reflns_number_total             3347
_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       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_refine_diff_density_max         2.789
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         3347
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1669
_refine_ls_R_factor_gt           0.1361
_refine_ls_restrained_S_all      1.133
_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          0.3374
_refine_ls_wR_factor_ref         0.3617
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 H5B-O5
 0.84 with sigma of 0.002
 H5A-O5
 0.84 with sigma of 0.002
 H5B-H5A
 1.4 with sigma of 0.04
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C5(H5C,H5D), C13(H13A,H13B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C11(H11), C15(H15), C16(H16),
 C17(H17), C19(H19)
;
_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
Cu1 Cu -0.69725(8) -0.18172(10) 0.48660(5) 0.0644(7) Uani 1 1 d . . . . .
O1 O -0.7049(5) -0.2492(7) 0.4086(3) 0.079(2) Uani 1 1 d . . . . .
O2 O -0.7932(4) -0.3664(6) 0.4302(3) 0.074(2) Uani 1 1 d . . . . .
O3 O -0.6998(4) -0.6138(5) 0.0380(3) 0.070(2) Uani 1 1 d . . . . .
O4 O -0.6074(5) -0.7275(6) 0.0168(3) 0.0686(19) Uani 1 1 d . . . . .
O5 O -0.6146(7) -0.0666(11) 0.4545(5) 0.119(3) Uani 1 1 d D . . . .
H5A H -0.630(4) -0.010(2) 0.444(2) 0.02(2) Uiso 1 1 d D . . . .
H5B H -0.592(3) -0.083(4) 0.4228(14) 0.010(17) Uiso 1 1 d D . . . .
N1 N -0.6281(6) -0.3162(7) 0.1400(3) 0.070(2) Uani 1 1 d . . . . .
C1 C -0.6109(8) -0.2593(9) 0.0874(5) 0.078(3) Uani 1 1 d . . . . .
H1A H -0.563898 -0.289325 0.067481 0.094 Uiso 1 1 calc R . . . .
H1B H -0.594272 -0.192365 0.100200 0.094 Uiso 1 1 calc R . . . .
C2 C -0.6828(8) -0.2527(9) 0.0431(4) 0.076(3) Uani 1 1 d . . . . .
C3 C -0.7192(9) -0.3393(9) 0.0155(5) 0.083(4) Uani 1 1 d . . . . .
H3 H -0.697895 -0.401680 0.027323 0.099 Uiso 1 1 calc R . . . .
C4 C -0.7201(8) -0.1651(9) 0.0246(5) 0.076(3) Uani 1 1 d . . . . .
H4 H -0.700081 -0.105713 0.042365 0.092 Uiso 1 1 calc R . . . .
C5 C -0.6764(8) -0.2626(9) 0.1835(5) 0.082(4) Uani 1 1 d . . . . .
H5C H -0.721588 -0.226685 0.161213 0.098 Uiso 1 1 calc R . . . .
H5D H -0.640321 -0.213719 0.204696 0.098 Uiso 1 1 calc R . . . .
C6 C -0.7129(8) -0.3280(9) 0.2291(5) 0.076(3) Uani 1 1 d . . . . .
C7 C -0.7512(11) -0.4153(13) 0.2119(6) 0.120(6) Uani 1 1 d . . . . .
H7 H -0.754098 -0.433326 0.170520 0.144 Uiso 1 1 calc R . . . .
C8 C -0.7859(10) -0.4781(12) 0.2544(7) 0.115(5) Uani 1 1 d . . . . .
H8 H -0.808446 -0.539863 0.242554 0.137 Uiso 1 1 calc R . . . .
C9 C -0.7863(7) -0.4461(10) 0.3151(5) 0.080(3) Uani 1 1 d . . . . .
H9 H -0.811620 -0.485123 0.344372 0.096 Uiso 1 1 calc R . . . .
C10 C -0.7501(7) -0.3594(9) 0.3314(5) 0.067(3) Uani 1 1 d . . . . .
C11 C -0.7139(7) -0.3023(9) 0.2882(5) 0.072(3) Uani 1 1 d . . . . .
H11 H -0.688504 -0.242380 0.300663 0.086 Uiso 1 1 calc R . . . .
C12 C -0.7498(7) -0.3234(10) 0.3966(5) 0.065(3) Uani 1 1 d . . . . .
C13 C -0.5533(7) -0.3615(10) 0.1698(5) 0.076(3) Uani 1 1 d . . . . .
H13A H -0.565909 -0.385678 0.210336 0.091 Uiso 1 1 calc R . . . .
H13B H -0.508630 -0.312185 0.174617 0.091 Uiso 1 1 calc R . . . .
C14 C -0.5256(6) -0.4460(9) 0.1313(4) 0.065(3) Uani 1 1 d . . . . .
C15 C -0.4446(9) -0.4558(11) 0.1209(6) 0.101(4) Uani 1 1 d . . . . .
H15 H -0.405040 -0.409739 0.136525 0.122 Uiso 1 1 calc R . . . .
C16 C -0.4208(8) -0.5361(14) 0.0863(6) 0.114(5) Uani 1 1 d . . . . .
H16 H -0.363721 -0.547125 0.081291 0.137 Uiso 1 1 calc R . . . .
C17 C -0.4775(9) -0.5985(10) 0.0597(5) 0.086(4) Uani 1 1 d . . . . .
H17 H -0.459909 -0.651173 0.035483 0.103 Uiso 1 1 calc R . . . .
C18 C -0.5606(6) -0.5849(8) 0.0682(4) 0.058(3) Uani 1 1 d . . . . .
C19 C -0.5821(6) -0.5080(8) 0.1030(4) 0.063(3) Uani 1 1 d . . . . .
H19 H -0.639106 -0.496555 0.107963 0.076 Uiso 1 1 calc R . . . .
C20 C -0.6277(7) -0.6480(8) 0.0376(4) 0.059(3) 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
Cu1 O1 1.960(8) . ?
Cu1 O2 1.973(7) 7_346 ?
Cu1 O3 1.959(7) 4_355 ?
Cu1 O4 2.000(8) 6_546 ?
Cu1 O5 2.207(11) . ?
O1 C12 1.266(14) . ?
O2 C12 1.206(13) . ?
O3 C20 1.259(12) . ?
O4 C20 1.230(11) . ?
O5 H5A 0.841(2) . ?
O5 H5B 0.841(2) . ?
N1 C1 1.443(14) . ?
N1 C5 1.470(14) . ?
N1 C13 1.483(14) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.485(16) . ?
C2 C3 1.443(17) . ?
C2 C4 1.391(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.292(16) 7_345 ?
C4 H4 0.9500 . ?
C5 H5C 0.9900 . ?
C5 H5D 0.9900 . ?
C5 C6 1.495(17) . ?
C6 C7 1.386(19) . ?
C6 C11 1.360(15) . ?
C7 H7 0.9500 . ?
C7 C8 1.41(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.417(17) . ?
C9 H9 0.9500 . ?
C9 C10 1.361(16) . ?
C10 C11 1.388(16) . ?
C10 C12 1.528(15) . ?
C11 H11 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.518(16) . ?
C14 C15 1.351(16) . ?
C14 C19 1.373(14) . ?
C15 H15 0.9500 . ?
C15 C16 1.40(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.363(19) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(16) . ?
C18 C19 1.359(14) . ?
C18 C20 1.518(15) . ?
C19 H19 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
O1 Cu1 O2 168.2(3) . 7_346 ?
O1 Cu1 O4 90.9(3) . 6_546 ?
O1 Cu1 O5 93.4(4) . . ?
O2 Cu1 O4 89.2(3) 7_346 6_546 ?
O2 Cu1 O5 98.3(4) 7_346 . ?
O3 Cu1 O1 87.9(3) 4_355 . ?
O3 Cu1 O2 89.7(3) 4_355 7_346 ?
O3 Cu1 O4 168.4(3) 4_355 6_546 ?
O3 Cu1 O5 95.5(4) 4_355 . ?
O4 Cu1 O5 96.1(4) 6_546 . ?
C12 O1 Cu1 124.7(7) . . ?
C12 O2 Cu1 119.7(8) . 7_346 ?
C20 O3 Cu1 126.8(7) . 4_345 ?
C20 O4 Cu1 117.9(7) . 6_545 ?
Cu1 O5 H5A 125(5) . . ?
Cu1 O5 H5B 112(4) . . ?
H5A O5 H5B 98(4) . . ?
C1 N1 C5 113.4(9) . . ?
C1 N1 C13 113.4(9) . . ?
C5 N1 C13 111.5(8) . . ?
N1 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
N1 C1 C2 112.9(10) . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
C3 C2 C1 121.2(11) . . ?
C4 C2 C1 124.1(11) . . ?
C4 C2 C3 114.7(11) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.2(11) 7_345 . ?
C4 C3 H3 118.9 7_345 . ?
C2 C4 H4 118.5 . . ?
C3 C4 C2 123.1(11) 7_345 . ?
C3 C4 H4 118.5 7_345 . ?
N1 C5 H5C 109.0 . . ?
N1 C5 H5D 109.0 . . ?
N1 C5 C6 113.1(10) . . ?
H5C C5 H5D 107.8 . . ?
C6 C5 H5C 109.0 . . ?
C6 C5 H5D 109.0 . . ?
C7 C6 C5 120.9(10) . . ?
C11 C6 C5 121.7(11) . . ?
C11 C6 C7 117.2(12) . . ?
C6 C7 H7 119.1 . . ?
C6 C7 C8 121.8(11) . . ?
C8 C7 H7 119.1 . . ?
C7 C8 H8 121.0 . . ?
C7 C8 C9 118.0(13) . . ?
C9 C8 H8 121.0 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.7(12) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 C11 119.8(10) . . ?
C9 C10 C12 120.6(11) . . ?
C11 C10 C12 119.6(12) . . ?
C6 C11 C10 123.3(12) . . ?
C6 C11 H11 118.3 . . ?
C10 C11 H11 118.3 . . ?
O1 C12 C10 115.3(11) . . ?
O2 C12 O1 127.3(10) . . ?
O2 C12 C10 117.3(12) . . ?
N1 C13 H13A 109.9 . . ?
N1 C13 H13B 109.9 . . ?
N1 C13 C14 109.0(8) . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 H13A 109.9 . . ?
C14 C13 H13B 109.9 . . ?
C15 C14 C13 119.4(10) . . ?
C15 C14 C19 119.4(11) . . ?
C19 C14 C13 121.0(10) . . ?
C14 C15 H15 121.0 . . ?
C14 C15 C16 118.0(12) . . ?
C16 C15 H15 121.0 . . ?
C15 C16 H16 119.1 . . ?
C17 C16 C15 121.7(13) . . ?
C17 C16 H16 119.1 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.6(12) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 C20 122.8(10) . . ?
C19 C18 C17 117.6(10) . . ?
C19 C18 C20 119.6(10) . . ?
C14 C19 H19 118.3 . . ?
C18 C19 C14 123.4(10) . . ?
C18 C19 H19 118.3 . . ?
O3 C20 C18 115.4(9) . . ?
O4 C20 O3 126.6(10) . . ?
O4 C20 C18 117.9(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
Cu1 O1 C12 O2 -1.9(16) . . . . ?
Cu1 O1 C12 C10 176.1(6) . . . . ?
Cu1 O2 C12 O1 2.6(15) 7_346 . . . ?
Cu1 O2 C12 C10 -175.4(7) 7_346 . . . ?
Cu1 O3 C20 O4 6.7(15) 4_345 . . . ?
Cu1 O3 C20 C18 -170.8(6) 4_345 . . . ?
Cu1 O4 C20 O3 -5.5(13) 6_545 . . . ?
Cu1 O4 C20 C18 171.9(6) 6_545 . . . ?
N1 C1 C2 C3 -60.1(15) . . . . ?
N1 C1 C2 C4 120.2(12) . . . . ?
N1 C5 C6 C7 -44.6(17) . . . . ?
N1 C5 C6 C11 138.9(11) . . . . ?
N1 C13 C14 C15 135.0(12) . . . . ?
N1 C13 C14 C19 -39.7(14) . . . . ?
C1 N1 C5 C6 164.8(9) . . . . ?
C1 N1 C13 C14 -73.1(12) . . . . ?
C1 C2 C3 C4 -177.5(13) . . . 7_345 ?
C1 C2 C4 C3 177.5(13) . . . 7_345 ?
C3 C2 C4 C3 -2(2) . . . 7_345 ?
C4 C2 C3 C4 2(2) . . . 7_345 ?
C5 N1 C1 C2 -77.8(12) . . . . ?
C5 N1 C13 C14 157.5(9) . . . . ?
C5 C6 C7 C8 180.0(14) . . . . ?
C5 C6 C11 C10 177.3(10) . . . . ?
C6 C7 C8 C9 5(3) . . . . ?
C7 C6 C11 C10 1(2) . . . . ?
C7 C8 C9 C10 -3(2) . . . . ?
C8 C9 C10 C11 0.6(18) . . . . ?
C8 C9 C10 C12 179.9(11) . . . . ?
C9 C10 C11 C6 0.6(17) . . . . ?
C9 C10 C12 O1 170.6(10) . . . . ?
C9 C10 C12 O2 -11.2(15) . . . . ?
C11 C6 C7 C8 -3(2) . . . . ?
C11 C10 C12 O1 -10.1(14) . . . . ?
C11 C10 C12 O2 168.1(9) . . . . ?
C12 C10 C11 C6 -178.7(10) . . . . ?
C13 N1 C1 C2 153.7(10) . . . . ?
C13 N1 C5 C6 -65.8(12) . . . . ?
C13 C14 C15 C16 178.5(13) . . . . ?
C13 C14 C19 C18 -179.8(10) . . . . ?
C14 C15 C16 C17 5(2) . . . . ?
C15 C14 C19 C18 5.5(17) . . . . ?
C15 C16 C17 C18 -2(2) . . . . ?
C16 C17 C18 C19 0.4(18) . . . . ?
C16 C17 C18 C20 176.8(12) . . . . ?
C17 C18 C19 C14 -2.2(15) . . . . ?
C17 C18 C20 O3 -164.1(10) . . . . ?
C17 C18 C20 O4 18.2(15) . . . . ?
C19 C14 C15 C16 -7(2) . . . . ?
C19 C18 C20 O3 12.2(13) . . . . ?
C19 C18 C20 O4 -165.5(9) . . . . ?
C20 C18 C19 C14 -178.6(9) . . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
2 0 0 2.518
4 0 0 5.040
0 2 0 2.986
2 2 0 3.907
-1 1 1 2.128
1 1 1 2.187
3 1 1 4.211
0 2 1 3.124
2 2 1 4.045
-4 0 2 5.271
-2 0 2 3.036
0 0 2 1.838
3 1 2 4.545
-2 2 2 4.260
0 2 2 3.507
-3 1 3 4.795
-1 1 3 3.323
1 1 3 3.435
-6 0 4 8.244
-2 0 4 4.344
0 0 4 3.677
2 0 4 4.571
-1 1 4 4.104
0 2 4 4.739
-3 1 5 5.985
-1 1 5 4.934
0 2 5 5.486
-2 0 6 5.944

_platon_squeeze_details          
;
TITL 2 P -1 R = New: C2/c
CELL   16.2040   13.6450   22.1950     90.00     93.12     90.00
SPGR C2/c
# Solvent Accessible Volume =      1504
# Electrons Found in S.A.V. =       289
# Note: Atoms in Void as Cxxx and Qxxx all others
Q101 0.758 0.271 0.489 !       3.39 eA-3
C102 0.500 0.297 0.250 !       2.98 eA-3
Q103 0.577 0.076 0.083 !       2.58 eA-3
Q104 0.861 0.345 0.487 !       2.03 eA-3
C105 0.561 0.321 0.258 !       1.90 eA-3
C106 0.083 0.858 0.248 !       1.71 eA-3
C107 0.583 0.358 0.248 !       1.71 eA-3
C108 0.425 0.159 0.406 !       1.70 eA-3
C109 0.450 0.111 0.423 !       1.55 eA-3
C110 0.514 0.035 0.406 !       1.55 eA-3
C111 0.396 0.340 0.267 !       1.47 eA-3
C112 0.478 0.078 0.411 !       1.46 eA-3
Q113 0.228 0.375 0.015 !       1.37 eA-3
C114 0.993 0.453 0.321 !       1.34 eA-3
C115 0.497 0.127 0.242 !       1.32 eA-3
C116 0.429 0.204 0.288 !       1.24 eA-3
Q117 0.878 0.495 0.443 !       1.24 eA-3
C118 0.034 0.486 0.158 !       1.23 eA-3
C119 0.533 0.187 0.261 !       1.18 eA-3
C120 0.436 0.262 0.317 !       1.18 eA-3
C121 0.385 0.294 0.304 !       1.17 eA-3
C122 0.564 0.139 0.175 !       1.13 eA-3
C123 0.500 0.188 0.255 !       1.11 eA-3
C124 0.581 0.267 0.212 !       1.11 eA-3
C125 0.621 0.235 0.163 !       1.06 eA-3
C126 0.494 0.014 0.161 !       1.04 eA-3
Q127 0.377 0.174 0.336 !       1.01 eA-3
Q128 0.429 0.329 0.040 !       0.99 eA-3
C129 0.406 0.215 0.329 !       0.99 eA-3
C130 0.936 0.374 0.309 !       0.98 eA-3
C131 0.513 0.243 0.307 !       0.97 eA-3
C132 0.372 0.236 0.313 !       0.97 eA-3
C133 0.624 0.282 0.175 !       0.97 eA-3
C134 0.504 0.201 0.282 !       0.95 eA-3
Q135 0.084 0.437 0.086 !       0.95 eA-3
C136 0.987 0.385 0.319 !       0.95 eA-3
C137 0.629 0.372 0.264 !       0.94 eA-3
C138 0.535 0.239 0.171 !       0.94 eA-3
Q139 0.672 0.058 0.429 !       0.90 eA-3
Q140 0.705 0.157 0.388 !       0.90 eA-3
C141 0.546 0.047 0.163 !       0.90 eA-3
C142 0.040 0.424 0.162 !       0.89 eA-3
Q143 0.083 0.174 0.365 !       0.88 eA-3
Q144 0.549 0.308 0.490 !       0.88 eA-3
Q145 0.145 0.279 0.012 !       0.87 eA-3
C146 0.973 0.485 0.223 !       0.86 eA-3
C147 0.446 0.293 0.296 !       0.86 eA-3
C148 0.474 0.154 0.282 !       0.84 eA-3
C149 0.548 0.144 0.135 !       0.82 eA-3
C150 0.554 0.250 0.282 !       0.81 eA-3
C151 0.500 0.031 0.249 !       0.80 eA-3
Q152 0.140 0.205 0.320 !       0.79 eA-3
C153 0.527 0.078 0.142 !       0.79 eA-3
Q154 0.424 0.472 0.371 !       0.79 eA-3
Q155 0.388 0.438 0.101 !       0.79 eA-3
C156 0.479 0.157 0.218 !       0.79 eA-3
C157 0.012 0.436 0.232 !       0.77 eA-3
C158 0.942 0.471 0.315 !       0.77 eA-3
C159 0.556 0.201 0.136 !       0.76 eA-3
C160 0.989 0.437 0.263 !       0.76 eA-3
C161 0.114 0.452 0.391 !       0.75 eA-3
C162 0.337 0.265 0.360 !       0.75 eA-3
Q163 0.539 0.395 0.452 !       0.75 eA-3
C164 0.076 0.358 0.157 !       0.75 eA-3
Q165 0.356 0.391 0.031 !       0.74 eA-3
Q166 0.342 0.067 0.106 !       0.73 eA-3
Q167 0.292 0.143 0.140 !       0.72 eA-3
Q168 0.644 0.098 0.421 !       0.72 eA-3
Q169 0.579 0.093 0.035 !       0.71 eA-3
C170 0.950 0.496 0.201 !       0.71 eA-3
C171 0.672 0.267 0.117 !       0.71 eA-3
Q172 0.410 0.062 0.091 !       0.70 eA-3
C173 0.657 0.357 0.237 !       0.70 eA-3
Q174 0.710 0.080 0.291 !       0.69 eA-3
Q175 0.171 0.139 0.264 !       0.69 eA-3
Q176 0.734 0.067 0.428 !       0.69 eA-3
C177 0.508 0.310 0.302 !       0.68 eA-3
C178 0.032 0.406 0.255 !       0.68 eA-3
Q179 0.667 0.330 0.466 !       0.68 eA-3
Q180 0.599 0.016 0.376 !       0.68 eA-3
C181 0.501 0.078 0.178 !       0.67 eA-3
C182 0.429 0.141 0.297 !       0.67 eA-3
Q183 0.277 0.199 0.109 !       0.67 eA-3
C184 0.473 0.093 0.089 !       0.67 eA-3
Q185 0.545 0.388 0.307 !       0.67 eA-3
Q186 0.702 0.053 0.199 !       0.67 eA-3
Q187 0.066 0.188 0.417 !       0.66 eA-3
Q188 0.407 0.488 0.411 !       0.66 eA-3
Q189 0.288 0.095 0.159 !       0.66 eA-3
C190 0.960 0.482 0.276 !       0.66 eA-3
Q191 0.364 0.467 0.432 !       0.66 eA-3
Q192 0.298 0.030 0.219 !       0.65 eA-3
Q193 0.803 0.481 0.282 !       0.65 eA-3
Q194 0.336 0.268 0.290 !       0.65 eA-3
Q195 0.279 0.061 0.261 !       0.65 eA-3
Q196 0.680 0.218 0.152 !       0.65 eA-3
Q197 0.111 0.484 0.337 !       0.65 eA-3
Q198 0.909 0.456 0.204 !       0.64 eA-3
C199 0.499 0.469 0.255 !       0.64 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.175 0.250 376 73 ' '
2 0.500 -0.175 0.750 376 73 ' '
3 0.000 0.325 0.750 376 73 ' '
4 0.000 0.675 0.250 376 73 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'From reaction mixture'
####################################################################### 
# 
# 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 1883160'
loop_
_audit_author_name
_audit_author_address
'Adrian J Emerson'
;Monash University
Australia
;
_audit_update_record             
;
2018-12-05 deposited with the CCDC.	2019-04-17 downloaded from the CCDC.
;
_audit_creation_date             2018-12-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
# start Validation Reply Form
_vrf_PLAT220_3                   
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        6.1 Ratio 
RESPONSE: Large Ueq from DMF ligand representative of disorder 
that was not abled to be modelled sensibly.
;
_vrf_PLAT420_3                   
;
PROBLEM: D-H Without Acceptor       O10      --H10A     .     Please Check 
RESPONSE: Hydrogen atom is directed into the solvent void, 
with diffuse electron density within the void 
accounted for with SQUEEZE.
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H41 Cu2 N3 O10, C3 H7 N O'
_chemical_formula_sum            'C46 H48 Cu2 N4 O11'
_chemical_formula_weight         959.96
_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 0.3290 1.2590 '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                   25.007(5)
_cell_length_b                   34.875(7)
_cell_length_c                   16.063(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.55(3)
_cell_angle_gamma                90
_cell_volume                     13357(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11371
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.862
_cell_measurement_theta_min      1.035
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    0.955
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3984
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1053
_diffrn_reflns_av_unetI/netI     0.0812
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            41996
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        24.862
_diffrn_reflns_theta_max         24.862
_diffrn_reflns_theta_min         1.035
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7119
_reflns_number_total             11371
_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       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_refine_diff_density_max         1.078
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         11371
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0812
_refine_ls_restrained_S_all      1.047
_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)+(0.1657P)²+3.7227P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2369
_refine_ls_wR_factor_ref         0.2629
_refine_special_details          SQUEEZE
_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
 H10A-O10
 0.84 with sigma of 0.002
 H10B-O10
 0.84 with sigma of 0.02
 H10B-O11
 1.935 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C41) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C8(H8A,H8B), C9(H9A,H9B), C17(H17A,H17B), C25(H25A,H25B),
 C33(H33A,H33B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C14(H14), C15(H15),
 C19(H19), C20(H20), C22(H22), C23(H23), C27(H27), C28(H28), C30(H30), C31(H31),
  C35(H35), C36(H36), C38(H38), C39(H39), C41(H41), C44(H44)
4.c Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C46(H46A,H46B,
 H46C)
;
_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
Cu1 Cu 0.50896(3) 0.34549(2) 0.17352(4) 0.0462(2) Uani 1 1 d . . . . .
Cu2 Cu 0.53878(3) 0.78933(2) 0.32766(5) 0.0508(2) Uani 1 1 d . . . . .
O1 O 0.56665(19) 0.38247(12) 0.2291(3) 0.0595(11) Uani 1 1 d . . . . .
O2 O 0.54807(18) 0.38694(11) 0.3566(3) 0.0530(10) Uani 1 1 d . . . . .
O3 O 0.9313(2) 0.33147(12) 0.2332(3) 0.0645(12) Uani 1 1 d . . . . .
O4 O 0.9932(2) 0.32583(12) 0.3663(3) 0.0595(11) Uani 1 1 d . . . . .
O5 O 0.57897(18) 0.75278(12) 0.2803(3) 0.0548(10) Uani 1 1 d . . . . .
O6 O 0.51093(19) 0.74726(11) 0.1527(3) 0.0553(10) Uani 1 1 d . . . . .
O7 O 0.93853(19) 0.80323(11) 0.2724(3) 0.0563(11) Uani 1 1 d . . . . .
O8 O 0.94857(18) 0.80803(11) 0.1391(3) 0.0511(10) Uani 1 1 d . . . . .
O9 O 0.5316(2) 0.34607(15) 0.0547(3) 0.0702(13) Uani 1 1 d . . . . .
O10 O 0.6047(3) 0.78985(18) 0.4480(4) 0.0798(14) Uani 1 1 d D . . . .
H10A H 0.6304(16) 0.8057(12) 0.450(4) 0.047(18) Uiso 1 1 d D . . . .
H10B H 0.595(4) 0.800(3) 0.490(5) 0.18(6) Uiso 1 1 d D . . . .
N1 N 0.8093(2) 0.48525(12) 0.3962(3) 0.0508(12) Uani 1 1 d . . . . .
N2 N 0.7548(2) 0.64783(12) 0.1162(3) 0.0470(11) Uani 1 1 d . . . . .
N3 N 0.5893(5) 0.3256(4) -0.0247(8) 0.162(4) Uani 1 1 d . U . . .
C1 C 0.8537(3) 0.51331(17) 0.3992(4) 0.0561(15) Uani 1 1 d . . . . .
H1A H 0.888228 0.499532 0.398902 0.067 Uiso 1 1 calc R . . . .
H1B H 0.862049 0.528004 0.454412 0.067 Uiso 1 1 calc R . . . .
C2 C 0.8377(3) 0.54025(15) 0.3248(4) 0.0512(14) Uani 1 1 d . . . . .
C3 C 0.8479(3) 0.57919(17) 0.3382(4) 0.0633(18) Uani 1 1 d . . . . .
H3 H 0.863884 0.588728 0.395814 0.076 Uiso 1 1 calc R . . . .
C4 C 0.8349(3) 0.60441(17) 0.2675(4) 0.0641(18) Uani 1 1 d . . . . .
H4 H 0.842602 0.630969 0.277612 0.077 Uiso 1 1 calc R . . . .
C5 C 0.8113(2) 0.59162(15) 0.1840(4) 0.0479(14) Uani 1 1 d . . . . .
C6 C 0.7996(3) 0.55298(15) 0.1705(4) 0.0498(14) Uani 1 1 d . . . . .
H6 H 0.782258 0.543561 0.113208 0.060 Uiso 1 1 calc R . . . .
C7 C 0.8131(3) 0.52807(15) 0.2408(4) 0.0535(16) Uani 1 1 d . . . . .
H7 H 0.805140 0.501553 0.230513 0.064 Uiso 1 1 calc R . . . .
C8 C 0.7977(3) 0.61975(15) 0.1088(4) 0.0494(14) Uani 1 1 d . . . . .
H8A H 0.832234 0.633549 0.108469 0.059 Uiso 1 1 calc R . . . .
H8B H 0.783638 0.605613 0.052988 0.059 Uiso 1 1 calc R . . . .
C9 C 0.7609(3) 0.50299(15) 0.4146(4) 0.0510(14) Uani 1 1 d . . . . .
H9A H 0.751582 0.527492 0.382336 0.061 Uiso 1 1 calc R . . . .
H9B H 0.770131 0.508548 0.477772 0.061 Uiso 1 1 calc R . . . .
C10 C 0.7117(3) 0.47645(16) 0.3873(4) 0.0531(15) Uani 1 1 d . . . . .
C11 C 0.6966(3) 0.45905(19) 0.3053(5) 0.0664(18) Uani 1 1 d . . . . .
H11 H 0.717532 0.464914 0.266388 0.080 Uiso 1 1 calc R . . . .
C12 C 0.6532(3) 0.43402(18) 0.2791(5) 0.0644(18) Uani 1 1 d . . . . .
H12 H 0.644185 0.422786 0.222672 0.077 Uiso 1 1 calc R . . . .
C13 C 0.6217(3) 0.42472(15) 0.3347(4) 0.0506(14) Uani 1 1 d . . . . .
C14 C 0.6337(3) 0.44229(15) 0.4137(4) 0.0499(14) Uani 1 1 d . . . . .
H14 H 0.611413 0.436974 0.450972 0.060 Uiso 1 1 calc R . . . .
C15 C 0.6783(3) 0.46803(16) 0.4409(4) 0.0537(15) Uani 1 1 d . . . . .
H15 H 0.686054 0.479992 0.496413 0.064 Uiso 1 1 calc R . . . .
C16 C 0.5749(3) 0.39594(16) 0.3054(4) 0.0524(15) Uani 1 1 d . . . . .
C17 C 0.8300(3) 0.45265(16) 0.4528(4) 0.0595(17) Uani 1 1 d . . . . .
H17A H 0.797785 0.439054 0.462890 0.071 Uiso 1 1 calc R . . . .
H17B H 0.854038 0.462101 0.510036 0.071 Uiso 1 1 calc R . . . .
C18 C 0.8632(3) 0.42470(16) 0.4168(4) 0.0553(16) Uani 1 1 d . . . . .
C19 C 0.8460(4) 0.4158(2) 0.3279(4) 0.073(2) Uani 1 1 d . . . . .
H19 H 0.814885 0.428797 0.289487 0.087 Uiso 1 1 calc R . . . .
C20 C 0.8741(3) 0.38799(19) 0.2954(5) 0.0695(19) Uani 1 1 d . . . . .
H20 H 0.861837 0.382033 0.234918 0.083 Uiso 1 1 calc R . . . .
C21 C 0.9190(3) 0.36920(17) 0.3489(4) 0.0588(16) Uani 1 1 d . . . . .
C22 C 0.9347(4) 0.3777(2) 0.4358(4) 0.078(2) Uani 1 1 d . . . . .
H22 H 0.965817 0.364660 0.474269 0.094 Uiso 1 1 calc R . . . .
C23 C 0.9066(4) 0.4049(2) 0.4693(5) 0.076(2) Uani 1 1 d . . . . .
H23 H 0.918039 0.409663 0.530405 0.091 Uiso 1 1 calc R . . . .
C24 C 0.9506(3) 0.33968(17) 0.3134(4) 0.0564(16) Uani 1 1 d . . . . .
C25 C 0.6995(3) 0.62974(15) 0.1002(4) 0.0488(14) Uani 1 1 d . . . . .
H25A H 0.703589 0.605451 0.133467 0.059 Uiso 1 1 calc R . . . .
H25B H 0.683718 0.623644 0.037377 0.059 Uiso 1 1 calc R . . . .
C26 C 0.6609(3) 0.65560(15) 0.1272(4) 0.0496(14) Uani 1 1 d . . . . .
C27 C 0.6778(3) 0.67144(17) 0.2117(4) 0.0553(15) Uani 1 1 d . . . . .
H27 H 0.712857 0.664238 0.251584 0.066 Uiso 1 1 calc R . . . .
C28 C 0.6440(3) 0.69734(17) 0.2371(4) 0.0535(15) Uani 1 1 d . . . . .
H28 H 0.655780 0.707451 0.294696 0.064 Uiso 1 1 calc R . . . .
C29 C 0.5925(3) 0.70891(15) 0.1790(4) 0.0477(14) Uani 1 1 d . . . . .
C30 C 0.5754(3) 0.69268(16) 0.0953(4) 0.0501(14) Uani 1 1 d . . . . .
H30 H 0.540586 0.699975 0.055038 0.060 Uiso 1 1 calc R . . . .
C31 C 0.6088(3) 0.66626(15) 0.0712(4) 0.0485(14) Uani 1 1 d . . . . .
H31 H 0.595896 0.654960 0.014903 0.058 Uiso 1 1 calc R . . . .
C32 C 0.5576(3) 0.73871(16) 0.2059(4) 0.0500(14) Uani 1 1 d . . . . .
C33 C 0.7514(3) 0.68079(15) 0.0587(4) 0.0506(14) Uani 1 1 d . . . . .
H33A H 0.715274 0.694163 0.050920 0.061 Uiso 1 1 calc R . . . .
H33B H 0.752070 0.671665 0.000679 0.061 Uiso 1 1 calc R . . . .
C34 C 0.7989(3) 0.70874(14) 0.0942(4) 0.0460(13) Uani 1 1 d . . . . .
C35 C 0.8189(3) 0.71638(16) 0.1835(4) 0.0598(17) Uani 1 1 d . . . . .
H35 H 0.804193 0.702489 0.222599 0.072 Uiso 1 1 calc R . . . .
C36 C 0.8595(3) 0.74370(17) 0.2159(4) 0.0590(17) Uani 1 1 d . . . . .
H36 H 0.872499 0.748570 0.276937 0.071 Uiso 1 1 calc R . . . .
C37 C 0.8819(3) 0.76454(15) 0.1589(4) 0.0488(14) Uani 1 1 d . . . . .
C38 C 0.8623(3) 0.75669(16) 0.0702(4) 0.0539(15) Uani 1 1 d . . . . .
H38 H 0.877129 0.770172 0.030710 0.065 Uiso 1 1 calc R . . . .
C39 C 0.8216(3) 0.72960(16) 0.0394(4) 0.0539(15) Uani 1 1 d . . . . .
H39 H 0.808450 0.724869 -0.021628 0.065 Uiso 1 1 calc R . . . .
C40 C 0.9257(3) 0.79437(15) 0.1933(4) 0.0476(14) Uani 1 1 d . . . . .
C41 C 0.5720(7) 0.3305(4) 0.0507(9) 0.144(4) Uani 1 1 d . U . . .
H41 H 0.595707 0.319968 0.103492 0.173 Uiso 1 1 calc R . . . .
C42 C 0.5561(6) 0.3440(4) -0.1013(7) 0.157(5) Uani 1 1 d . U . . .
H42A H 0.535951 0.324673 -0.143434 0.235 Uiso 1 1 calc GR . . . .
H42B H 0.580374 0.359015 -0.126859 0.235 Uiso 1 1 calc GR . . . .
H42C H 0.529121 0.361044 -0.086743 0.235 Uiso 1 1 calc GR . . . .
C43 C 0.6482(10) 0.2976(6) 0.0000(17) 0.279(11) Uani 1 1 d . U . . .
H43A H 0.638307 0.271881 -0.024225 0.418 Uiso 1 1 calc GR . . . .
H43B H 0.664415 0.295919 0.063530 0.418 Uiso 1 1 calc GR . . . .
H43C H 0.675611 0.309065 -0.025209 0.418 Uiso 1 1 calc GR . . . .
O11 O 0.5944(4) 0.8251(2) 0.5962(5) 0.125(3) Uani 1 1 d D . . . .
N4 N 0.5071(3) 0.81085(18) 0.6099(4) 0.085(2) Uani 1 1 d . . . . .
C44 C 0.5530(4) 0.8330(3) 0.6245(5) 0.083(2) Uani 1 1 d . . . . .
H44 H 0.554824 0.855824 0.657696 0.099 Uiso 1 1 calc R . . . .
C45 C 0.5030(4) 0.7739(2) 0.5612(5) 0.089(3) Uani 1 1 d . . . . .
H45A H 0.477325 0.777064 0.502023 0.133 Uiso 1 1 calc GR . . . .
H45B H 0.488775 0.753847 0.591635 0.133 Uiso 1 1 calc GR . . . .
H45C H 0.540198 0.766675 0.558125 0.133 Uiso 1 1 calc GR . . . .
C46 C 0.4590(5) 0.8231(3) 0.6379(7) 0.109(3) Uani 1 1 d . . . . .
H46A H 0.424486 0.820750 0.588901 0.164 Uiso 1 1 calc GR . . . .
H46B H 0.464084 0.849888 0.657179 0.164 Uiso 1 1 calc GR . . . .
H46C H 0.456256 0.806880 0.686247 0.164 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu1 2.6270(14) 2_655 ?
Cu1 O1 1.940(4) . ?
Cu1 O2 1.985(4) 2_655 ?
Cu1 O7 1.991(4) 4_645 ?
Cu1 O8 1.947(4) 3_445 ?
Cu1 O9 2.147(5) . ?
Cu2 Cu2 2.6586(18) 2_655 ?
Cu2 O3 2.029(4) 4_655 ?
Cu2 O4 1.931(4) 3_455 ?
Cu2 O5 1.917(4) . ?
Cu2 O6 2.009(4) 2_655 ?
Cu2 O10 2.129(6) . ?
O1 C16 1.270(7) . ?
O2 C16 1.249(7) . ?
O3 C24 1.265(8) . ?
O4 C24 1.243(8) . ?
O5 C32 1.252(7) . ?
O6 C32 1.257(7) . ?
O7 C40 1.252(7) . ?
O8 C40 1.271(7) . ?
O9 C41 1.167(15) . ?
O10 H10A 0.840(2) . ?
O10 H10B 0.844(19) . ?
N1 C1 1.469(7) . ?
N1 C9 1.466(7) . ?
N1 C17 1.451(7) . ?
N2 C8 1.484(7) . ?
N2 C25 1.470(7) . ?
N2 C33 1.461(7) . ?
N3 C41 1.414(15) . ?
N3 C42 1.413(16) . ?
N3 C43 1.71(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.478(8) . ?
C2 C3 1.387(8) . ?
C2 C7 1.370(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.368(9) . ?
C5 C6 1.382(8) . ?
C5 C8 1.513(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(8) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.495(9) . ?
C10 C11 1.395(9) . ?
C10 C15 1.400(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.358(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.396(9) . ?
C13 C14 1.359(8) . ?
C13 C16 1.504(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.396(8) . ?
C15 H15 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.504(8) . ?
C18 C19 1.396(9) . ?
C18 C23 1.347(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.358(10) . ?
C21 C22 1.365(9) . ?
C21 C24 1.511(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(9) . ?
C23 H23 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.477(8) . ?
C26 C27 1.407(8) . ?
C26 C31 1.393(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.403(9) . ?
C29 C30 1.400(8) . ?
C29 C32 1.503(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.374(8) . ?
C31 H31 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.510(8) . ?
C34 C35 1.395(9) . ?
C34 C39 1.389(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.375(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.411(8) . ?
C37 C38 1.388(8) . ?
C37 C40 1.491(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.366(8) . ?
C39 H39 0.9500 . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
O11 C44 1.280(11) . ?
N4 C44 1.346(10) . ?
N4 C45 1.494(9) . ?
N4 C46 1.469(12) . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 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 83.24(13) . 2_655 ?
O1 Cu1 O2 90.46(19) . 2_655 ?
O1 Cu1 O7 89.44(19) . 4_645 ?
O1 Cu1 O8 169.19(17) . 3_445 ?
O1 Cu1 O9 92.55(18) . . ?
O2 Cu1 Cu1 85.15(11) 2_655 2_655 ?
O2 Cu1 O7 167.50(16) 2_655 4_645 ?
O2 Cu1 O9 97.96(19) 2_655 . ?
O7 Cu1 Cu1 82.42(12) 4_645 2_655 ?
O7 Cu1 O9 94.53(19) 4_645 . ?
O8 Cu1 Cu1 85.96(12) 3_445 2_655 ?
O8 Cu1 O2 88.89(18) 3_445 2_655 ?
O8 Cu1 O7 88.88(18) 3_445 4_645 ?
O8 Cu1 O9 98.22(18) 3_445 . ?
O9 Cu1 Cu1 174.80(15) . 2_655 ?
O3 Cu2 Cu2 79.56(14) 4_655 2_655 ?
O3 Cu2 O10 97.7(2) 4_655 . ?
O4 Cu2 Cu2 88.14(14) 3_455 2_655 ?
O4 Cu2 O3 90.93(19) 3_455 4_655 ?
O4 Cu2 O6 88.74(18) 3_455 2_655 ?
O4 Cu2 O10 94.2(2) 3_455 . ?
O5 Cu2 Cu2 87.07(13) . 2_655 ?
O5 Cu2 O3 88.67(18) . 4_655 ?
O5 Cu2 O4 175.18(19) . 3_455 ?
O5 Cu2 O6 90.01(18) . 2_655 ?
O5 Cu2 O10 90.6(2) . . ?
O6 Cu2 Cu2 80.59(13) 2_655 2_655 ?
O6 Cu2 O3 160.15(19) 2_655 4_655 ?
O6 Cu2 O10 102.1(2) 2_655 . ?
O10 Cu2 Cu2 176.46(18) . 2_655 ?
C16 O1 Cu1 124.9(4) . . ?
C16 O2 Cu1 120.8(4) . 2_655 ?
C24 O3 Cu2 124.8(4) . 4_645 ?
C24 O4 Cu2 120.2(4) . 3_545 ?
C32 O5 Cu2 121.0(4) . . ?
C32 O6 Cu2 123.9(4) . 2_655 ?
C40 O7 Cu1 124.0(4) . 4_655 ?
C40 O8 Cu1 121.8(4) . 3 ?
C41 O9 Cu1 120.6(8) . . ?
Cu2 O10 H10A 115(4) . . ?
Cu2 O10 H10B 113(7) . . ?
H10A O10 H10B 96(8) . . ?
C9 N1 C1 111.9(4) . . ?
C17 N1 C1 112.2(5) . . ?
C17 N1 C9 111.4(5) . . ?
C25 N2 C8 111.6(4) . . ?
C33 N2 C8 112.0(4) . . ?
C33 N2 C25 110.8(5) . . ?
C41 N3 C43 109.6(13) . . ?
C42 N3 C41 116.1(13) . . ?
C42 N3 C43 134.3(13) . . ?
N1 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
N1 C1 C2 112.3(5) . . ?
H1A C1 H1B 107.9 . . ?
C2 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
C3 C2 C1 120.3(6) . . ?
C7 C2 C1 122.1(5) . . ?
C7 C2 C3 117.7(6) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(6) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.3(5) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 118.7(5) . . ?
C4 C5 C8 119.9(5) . . ?
C6 C5 C8 121.4(6) . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.8(6) . . ?
C7 C6 H6 120.1 . . ?
C2 C7 C6 122.4(5) . . ?
C2 C7 H7 118.8 . . ?
C6 C7 H7 118.8 . . ?
N2 C8 C5 111.0(5) . . ?
N2 C8 H8A 109.4 . . ?
N2 C8 H8B 109.4 . . ?
C5 C8 H8A 109.4 . . ?
C5 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
N1 C9 H9A 109.7 . . ?
N1 C9 H9B 109.7 . . ?
N1 C9 C10 109.6(4) . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
C11 C10 C9 120.7(5) . . ?
C11 C10 C15 116.6(6) . . ?
C15 C10 C9 122.8(5) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 C10 122.4(6) . . ?
C12 C11 H11 118.8 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.3(6) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C16 119.3(5) . . ?
C14 C13 C12 119.0(6) . . ?
C14 C13 C16 121.7(5) . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.8(6) . . ?
C15 C14 H14 119.6 . . ?
C10 C15 H15 119.6 . . ?
C14 C15 C10 120.8(6) . . ?
C14 C15 H15 119.6 . . ?
O1 C16 C13 115.7(5) . . ?
O2 C16 O1 125.3(6) . . ?
O2 C16 C13 118.9(5) . . ?
N1 C17 H17A 108.8 . . ?
N1 C17 H17B 108.8 . . ?
N1 C17 C18 113.6(5) . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
C19 C18 C17 120.2(6) . . ?
C23 C18 C17 121.6(6) . . ?
C23 C18 C19 117.9(6) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.3(6) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.0(6) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C22 118.1(6) . . ?
C20 C21 C24 121.1(6) . . ?
C22 C21 C24 120.8(6) . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.6(7) . . ?
C23 C22 H22 119.2 . . ?
C18 C23 C22 121.1(7) . . ?
C18 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
O3 C24 C21 117.1(6) . . ?
O4 C24 O3 126.4(6) . . ?
O4 C24 C21 116.4(6) . . ?
N2 C25 H25A 109.6 . . ?
N2 C25 H25B 109.6 . . ?
N2 C25 C26 110.5(4) . . ?
H25A C25 H25B 108.1 . . ?
C26 C25 H25A 109.6 . . ?
C26 C25 H25B 109.6 . . ?
C27 C26 C25 119.3(6) . . ?
C31 C26 C25 122.8(5) . . ?
C31 C26 C27 117.9(6) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(6) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.8(6) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 C32 120.2(5) . . ?
C30 C29 C28 118.4(6) . . ?
C30 C29 C32 121.4(6) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.3(6) . . ?
C31 C30 H30 119.8 . . ?
C26 C31 H31 119.1 . . ?
C30 C31 C26 121.8(6) . . ?
C30 C31 H31 119.1 . . ?
O5 C32 O6 126.7(6) . . ?
O5 C32 C29 115.4(6) . . ?
O6 C32 C29 117.9(5) . . ?
N2 C33 H33A 109.1 . . ?
N2 C33 H33B 109.1 . . ?
N2 C33 C34 112.3(5) . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
C35 C34 C33 120.6(5) . . ?
C39 C34 C33 121.7(5) . . ?
C39 C34 C35 117.6(5) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 121.1(6) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.2(6) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C40 120.6(5) . . ?
C38 C37 C36 118.6(6) . . ?
C38 C37 C40 120.7(5) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.1(6) . . ?
C39 C38 H38 119.9 . . ?
C34 C39 H39 118.8 . . ?
C38 C39 C34 122.3(6) . . ?
C38 C39 H39 118.8 . . ?
O7 C40 O8 124.9(6) . . ?
O7 C40 C37 118.9(5) . . ?
O8 C40 C37 116.1(5) . . ?
O9 C41 N3 126.7(14) . . ?
O9 C41 H41 116.6 . . ?
N3 C41 H41 116.6 . . ?
N3 C42 H42A 109.5 . . ?
N3 C42 H42B 109.5 . . ?
N3 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
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 . . ?
C44 N4 C45 120.5(8) . . ?
C44 N4 C46 120.9(7) . . ?
C46 N4 C45 118.6(7) . . ?
O11 C44 N4 123.6(8) . . ?
O11 C44 H44 118.2 . . ?
N4 C44 H44 118.2 . . ?
N4 C45 H45A 109.5 . . ?
N4 C45 H45B 109.5 . . ?
N4 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N4 C46 H46A 109.5 . . ?
N4 C46 H46B 109.5 . . ?
N4 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

_platon_squeeze_details          (replace
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.007 -0.004 -0.013 3786 835 ' '

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'From reaction mixture'
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1883163'
loop_
_audit_author_name
_audit_author_address
'Adrian J Emerson'
;Monash University
Australia
;
_audit_update_record             
;
2018-12-05 deposited with the CCDC.	2019-04-17 downloaded from the CCDC.
;
_audit_creation_date             2018-12-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
# start Validation Reply Form
_vrf_PLAT420_6                   
;
PROBLEM: D-H Without Acceptor       O9       --H9C      .     Please Check 
RESPONSE: Hydrogen atom is directed into the solvent void, 
with diffuse electron density within the void 
accounted for with SQUEEZE.
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H36 Cd2 N2 O10'
_chemical_formula_sum            'C40 H36 Cd2 N2 O10'
_chemical_formula_weight         929.51
_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 -0.7940 1.1970 '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/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                   19.276(4)
_cell_length_b                   13.237(3)
_cell_length_c                   19.747(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.04(3)
_cell_angle_gamma                90
_cell_volume                     5019.1(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11885
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.901
_cell_measurement_theta_min      1.855
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.991
_exptl_absorpt_coefficient_mu    0.893
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0839
_diffrn_reflns_av_unetI/netI     0.0653
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            41827
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.901
_diffrn_reflns_theta_min         1.855
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7128
_reflns_number_total             11879
_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       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         4.043
_refine_diff_density_min         -1.784
_refine_diff_density_rms         0.183
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         11879
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1559
_refine_ls_R_factor_gt           0.1090
_refine_ls_restrained_S_all      1.052
_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)+(0.1653P)²+36.6194P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3039
_refine_ls_wR_factor_ref         0.3355
_refine_special_details          SQUEEZE
_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 O(H,H) groups
2. Restrained distances
 O9-H9A
 0.84 with sigma of 0.001
 O9-H9B
 0.84 with sigma of 0.001
 Cd1-H9B
 3.1 with sigma of 0.02
 H10A-O10
 0.84 with sigma of 0.001
 O10-H10B
 0.84 with sigma of 0.001
 H10A-Cd2
 3.1 with sigma of 0.02
 H10B-Cd2
 3.1 with sigma of 0.02
 H10B_$1-O9
 2.75 with sigma of 0.02
 H9B_$2-O10_$3
 2.7 with sigma of 0.02
 H9A-H9B
 1.5 with sigma of 0.04
 H9A-Cd1
 3.1 with sigma of 0.04
 H10A-H10B
 1.5 with sigma of 0.04
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C8(H8A,H8B), C9(H9C,H9D), C17(H17A,H17B), C25(H25A,H25B),
 C33(H33A,H33B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C14(H14), C15(H15),
 C19(H19), C20(H20), C22(H22), C23(H23), C27(H27), C28(H28), C30(H30), C31(H31),
  C35(H35), C36(H36), C38(H38), C39(H39)
;
_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 0.29876(4) 0.14582(5) 0.29658(4) 0.0536(3) Uani 1 1 d D . . . .
Cd2 Cd 0.69750(4) 0.13273(5) 0.71066(4) 0.0525(3) Uani 1 1 d D . . . .
O1 O 0.2813(4) 0.3433(5) 0.3030(3) 0.0519(18) Uani 1 1 d . . . . .
O2 O 0.2771(4) 0.2336(6) 0.3874(4) 0.063(2) Uani 1 1 d . . . . .
O3 O -0.1160(4) 0.3405(6) 0.7201(5) 0.068(2) Uani 1 1 d . . . . .
O4 O -0.1587(4) 0.4894(5) 0.7351(4) 0.057(2) Uani 1 1 d . . . . .
O5 O 0.6131(4) 0.2269(6) 0.7464(5) 0.073(2) Uani 1 1 d . . . . .
O6 O 0.6968(3) 0.3368(5) 0.7246(4) 0.0485(16) Uani 1 1 d . . . . .
O7 O 0.2726(4) 0.3494(5) 1.1253(4) 0.0586(19) Uani 1 1 d . . . . .
O8 O 0.2528(5) 0.5020(5) 1.1616(4) 0.067(2) Uani 1 1 d . . . . .
O9 O 0.4021(7) 0.1067(14) 0.3735(6) 0.157(7) Uani 1 1 d D . . . .
H9A H 0.404(3) 0.122(8) 0.4149(13) 0.236 Uiso 1 1 d DR . . . .
H9B H 0.4415(7) 0.0846(19) 0.3655(17) 0.236 Uiso 1 1 d DR . . . .
O10 O 0.6078(6) 0.1028(13) 0.6143(6) 0.134(5) Uani 1 1 d D . . . .
H10A H 0.5646(10) 0.110(14) 0.615(3) 0.201 Uiso 1 1 d DR . . . .
H10B H 0.6154(16) 0.084(2) 0.5750(7) 0.201 Uiso 1 1 d DR . . . .
N1 N 0.1489(4) 0.6233(6) 0.5855(4) 0.0440(17) Uani 1 1 d . . . . .
N2 N 0.4070(4) 0.6214(6) 0.8572(4) 0.0462(18) Uani 1 1 d . . . . .
C1 C 0.1393(5) 0.7018(7) 0.6367(5) 0.046(2) Uani 1 1 d . . . . .
H1A H 0.094356 0.690370 0.656326 0.055 Uiso 1 1 calc R . . . .
H1B H 0.137046 0.768757 0.614338 0.055 Uiso 1 1 calc R . . . .
C2 C 0.1965(5) 0.7022(7) 0.6926(5) 0.044(2) Uani 1 1 d . . . . .
C3 C 0.2180(6) 0.6151(8) 0.7261(6) 0.056(3) Uani 1 1 d . . . . .
H3 H 0.196542 0.553066 0.711896 0.067 Uiso 1 1 calc R . . . .
C4 C 0.2685(6) 0.6136(8) 0.7789(5) 0.055(3) Uani 1 1 d . . . . .
H4 H 0.280802 0.550730 0.799792 0.066 Uiso 1 1 calc R . . . .
C5 C 0.3024(5) 0.6992(8) 0.8030(5) 0.048(2) Uani 1 1 d . . . . .
C6 C 0.2812(7) 0.7902(7) 0.7685(7) 0.074(4) Uani 1 1 d . . . . .
H6 H 0.302971 0.852265 0.782009 0.089 Uiso 1 1 calc R . . . .
C7 C 0.2284(7) 0.7886(7) 0.7148(6) 0.069(4) Uani 1 1 d . . . . .
H7 H 0.214578 0.850455 0.693258 0.083 Uiso 1 1 calc R . . . .
C8 C 0.3561(5) 0.6993(8) 0.8612(5) 0.051(2) Uani 1 1 d . . . . .
H8A H 0.379864 0.765686 0.863373 0.061 Uiso 1 1 calc R . . . .
H8B H 0.333114 0.690742 0.903740 0.061 Uiso 1 1 calc R . . . .
C9 C 0.2069(5) 0.6469(7) 0.5464(5) 0.043(2) Uani 1 1 d . . . . .
H9C H 0.248344 0.662316 0.577898 0.051 Uiso 1 1 calc R . . . .
H9D H 0.195513 0.708038 0.518706 0.051 Uiso 1 1 calc R . . . .
C10 C 0.2245(5) 0.5603(7) 0.4992(5) 0.043(2) Uani 1 1 d . . . . .
C11 C 0.2452(5) 0.5826(8) 0.4353(5) 0.051(2) Uani 1 1 d . . . . .
H11 H 0.248444 0.651007 0.421440 0.061 Uiso 1 1 calc R . . . .
C12 C 0.2612(6) 0.5061(7) 0.3918(5) 0.048(2) Uani 1 1 d . . . . .
H12 H 0.274848 0.522420 0.348064 0.058 Uiso 1 1 calc R . . . .
C13 C 0.2576(5) 0.4072(8) 0.4110(5) 0.045(2) Uani 1 1 d . . . . .
C14 C 0.2389(5) 0.3824(8) 0.4762(5) 0.049(2) Uani 1 1 d . . . . .
H14 H 0.236375 0.313765 0.489924 0.059 Uiso 1 1 calc R . . . .
C15 C 0.2241(5) 0.4602(8) 0.5207(4) 0.044(2) Uani 1 1 d . . . . .
H15 H 0.213835 0.444669 0.565679 0.053 Uiso 1 1 calc R . . . .
C16 C 0.2719(6) 0.3230(8) 0.3642(5) 0.053(2) Uani 1 1 d . . . . .
C17 C 0.0829(5) 0.6086(8) 0.5398(4) 0.045(2) Uani 1 1 d . . . . .
H17A H 0.066394 0.674457 0.520869 0.054 Uiso 1 1 calc R . . . .
H17B H 0.091974 0.563632 0.501485 0.054 Uiso 1 1 calc R . . . .
C18 C 0.0287(4) 0.5629(7) 0.5798(4) 0.0413(19) Uani 1 1 d . . . . .
C19 C 0.0332(6) 0.4624(8) 0.6012(6) 0.059(3) Uani 1 1 d . . . . .
H19 H 0.070252 0.421678 0.587821 0.070 Uiso 1 1 calc R . . . .
C20 C -0.0140(6) 0.4211(8) 0.6407(6) 0.058(3) Uani 1 1 d . . . . .
H20 H -0.009559 0.352363 0.654213 0.069 Uiso 1 1 calc R . . . .
C21 C -0.0683(5) 0.4785(7) 0.6612(5) 0.042(2) Uani 1 1 d . . . . .
C22 C -0.0766(5) 0.5756(8) 0.6381(5) 0.052(2) Uani 1 1 d . . . . .
H22 H -0.115068 0.614754 0.649818 0.062 Uiso 1 1 calc R . . . .
C23 C -0.0290(5) 0.6163(7) 0.5980(5) 0.048(2) Uani 1 1 d . . . . .
H23 H -0.035807 0.683580 0.581975 0.058 Uiso 1 1 calc R . . . .
C24 C -0.1181(5) 0.4324(8) 0.7085(5) 0.045(2) Uani 1 1 d . . . . .
C25 C 0.4493(5) 0.6420(8) 0.8002(5) 0.049(2) Uani 1 1 d . . . . .
H25A H 0.477866 0.703119 0.810712 0.059 Uiso 1 1 calc R . . . .
H25B H 0.417932 0.656256 0.758895 0.059 Uiso 1 1 calc R . . . .
C26 C 0.4975(5) 0.5542(8) 0.7855(5) 0.051(2) Uani 1 1 d . . . . .
C27 C 0.4756(5) 0.4536(7) 0.7912(5) 0.047(2) Uani 1 1 d . . . . .
H27 H 0.430318 0.438590 0.804011 0.057 Uiso 1 1 calc R . . . .
C28 C 0.5211(5) 0.3769(8) 0.7780(5) 0.050(2) Uani 1 1 d . . . . .
H28 H 0.507935 0.308292 0.782982 0.060 Uiso 1 1 calc R . . . .
C29 C 0.5867(5) 0.4006(8) 0.7571(5) 0.049(2) Uani 1 1 d . . . . .
C30 C 0.6074(6) 0.4972(7) 0.7496(6) 0.053(3) Uani 1 1 d . . . . .
H30 H 0.652046 0.511574 0.735138 0.064 Uiso 1 1 calc R . . . .
C31 C 0.5613(6) 0.5771(7) 0.7637(5) 0.050(2) Uani 1 1 d . . . . .
H31 H 0.574577 0.645458 0.758066 0.060 Uiso 1 1 calc R . . . .
C32 C 0.6358(6) 0.3150(8) 0.7429(5) 0.055(3) Uani 1 1 d . . . . .
C33 C 0.4521(5) 0.6147(8) 0.9209(5) 0.049(2) Uani 1 1 d . . . . .
H33A H 0.468841 0.682911 0.934874 0.059 Uiso 1 1 calc R . . . .
H33B H 0.493207 0.572214 0.913962 0.059 Uiso 1 1 calc R . . . .
C34 C 0.4112(5) 0.5680(8) 0.9772(5) 0.045(2) Uani 1 1 d . . . . .
C35 C 0.3982(5) 0.4643(8) 0.9784(5) 0.049(2) Uani 1 1 d . . . . .
H35 H 0.417502 0.420734 0.946755 0.059 Uiso 1 1 calc R . . . .
C36 C 0.3576(5) 0.4259(8) 1.0257(5) 0.052(2) Uani 1 1 d . . . . .
H36 H 0.348879 0.355273 1.025475 0.062 Uiso 1 1 calc R . . . .
C37 C 0.3290(5) 0.4835(7) 1.0731(4) 0.042(2) Uani 1 1 d . . . . .
C38 C 0.3444(6) 0.5886(8) 1.0734(5) 0.056(3) Uani 1 1 d . . . . .
H38 H 0.327031 0.631816 1.106358 0.068 Uiso 1 1 calc R . . . .
C39 C 0.3847(5) 0.6268(8) 1.0256(5) 0.051(2) Uani 1 1 d . . . . .
H39 H 0.394664 0.697057 1.026226 0.061 Uiso 1 1 calc R . . . .
C40 C 0.2832(6) 0.4413(7) 1.1223(5) 0.049(2) 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 2.640(7) . ?
Cd1 O2 2.208(7) . ?
Cd1 O3 2.334(7) 4_665 ?
Cd1 O4 2.350(6) 4_665 ?
Cd1 O6 2.334(7) 4_565 ?
Cd1 O8 2.332(7) 2_546 ?
Cd1 O9 2.452(12) . ?
Cd1 C24 2.675(9) 4_665 ?
Cd2 O1 2.348(7) 4_666 ?
Cd2 O4 2.334(7) 2_546 ?
Cd2 O5 2.214(7) . ?
Cd2 O7 2.328(7) 4_665 ?
Cd2 O8 2.332(7) 4_665 ?
Cd2 O10 2.488(11) . ?
Cd2 C40 2.691(9) 4_665 ?
O1 C16 1.267(11) . ?
O2 C16 1.269(12) . ?
O3 C24 1.238(12) . ?
O4 C24 1.237(11) . ?
O5 C32 1.249(13) . ?
O6 C32 1.291(12) . ?
O7 C40 1.236(11) . ?
O8 C40 1.293(11) . ?
O9 H9A 0.8401(11) . ?
O9 H9B 0.8401(11) . ?
O10 H10A 0.8401(10) . ?
O10 H10B 0.8402(10) . ?
N1 C1 1.474(12) . ?
N1 C9 1.449(11) . ?
N1 C17 1.506(12) . ?
N2 C8 1.431(13) . ?
N2 C25 1.473(12) . ?
N2 C33 1.467(13) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.489(14) . ?
C2 C3 1.376(14) . ?
C2 C7 1.354(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.362(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.372(15) . ?
C5 C6 1.425(15) . ?
C5 C8 1.478(14) . ?
C6 H6 0.9500 . ?
C6 C7 1.405(16) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9C 0.9900 . ?
C9 H9D 0.9900 . ?
C9 C10 1.533(12) . ?
C10 C11 1.389(12) . ?
C10 C15 1.390(14) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(13) . ?
C12 H12 0.9500 . ?
C12 C13 1.367(13) . ?
C13 C14 1.406(13) . ?
C13 C16 1.490(14) . ?
C14 H14 0.9500 . ?
C14 C15 1.399(13) . ?
C15 H15 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.494(12) . ?
C18 C19 1.395(14) . ?
C18 C23 1.391(12) . ?
C19 H19 0.9500 . ?
C19 C20 1.365(14) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(13) . ?
C21 C22 1.369(13) . ?
C21 C24 1.524(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.373(13) . ?
C23 H23 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.531(14) . ?
C26 C27 1.405(14) . ?
C26 C31 1.371(13) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(14) . ?
C28 H28 0.9500 . ?
C28 C29 1.400(13) . ?
C29 C30 1.351(14) . ?
C29 C32 1.518(14) . ?
C30 H30 0.9500 . ?
C30 C31 1.425(13) . ?
C31 H31 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.548(12) . ?
C34 C35 1.396(14) . ?
C34 C39 1.366(13) . ?
C35 H35 0.9500 . ?
C35 C36 1.369(13) . ?
C36 H36 0.9500 . ?
C36 C37 1.360(13) . ?
C37 C38 1.423(13) . ?
C37 C40 1.478(13) . ?
C38 H38 0.9500 . ?
C38 C39 1.370(14) . ?
C39 H39 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
O1 Cd1 C24 120.0(3) . 4_665 ?
O2 Cd1 O1 53.6(2) . . ?
O2 Cd1 O3 132.7(3) . 4_665 ?
O2 Cd1 O4 156.9(3) . 4_665 ?
O2 Cd1 O6 103.5(3) . 4_565 ?
O2 Cd1 O8 91.5(3) . 2_546 ?
O2 Cd1 O9 79.0(4) . . ?
O2 Cd1 C24 154.0(3) . 4_665 ?
O3 Cd1 O1 93.1(2) 4_665 . ?
O3 Cd1 O4 55.1(2) 4_665 4_665 ?
O3 Cd1 O6 101.7(3) 4_665 4_565 ?
O3 Cd1 O9 80.6(4) 4_665 . ?
O3 Cd1 C24 27.6(3) 4_665 4_665 ?
O4 Cd1 O1 146.1(2) 4_665 . ?
O4 Cd1 O9 81.8(4) 4_665 . ?
O4 Cd1 C24 27.5(3) 4_665 4_665 ?
O6 Cd1 O1 80.0(3) 4_565 . ?
O6 Cd1 O4 94.3(3) 4_565 4_665 ?
O6 Cd1 O9 173.3(5) 4_565 . ?
O6 Cd1 C24 99.4(3) 4_565 4_665 ?
O8 Cd1 O1 137.0(2) 2_546 . ?
O8 Cd1 O3 129.7(3) 2_546 4_665 ?
O8 Cd1 O4 74.9(2) 2_546 4_665 ?
O8 Cd1 O6 86.2(3) 2_546 4_565 ?
O8 Cd1 O9 87.6(5) 2_546 . ?
O8 Cd1 C24 102.3(3) 2_546 4_665 ?
O9 Cd1 O1 106.2(5) . . ?
O9 Cd1 C24 79.6(3) . 4_665 ?
O1 Cd2 O10 178.4(4) 4_666 . ?
O1 Cd2 C40 97.7(3) 4_666 4_665 ?
O4 Cd2 O1 88.9(3) 2_546 4_666 ?
O4 Cd2 O10 89.6(5) 2_546 . ?
O4 Cd2 C40 104.0(3) 2_546 4_665 ?
O5 Cd2 O1 98.7(3) . 4_666 ?
O5 Cd2 O4 92.2(3) . 2_546 ?
O5 Cd2 O7 134.0(3) . 4_665 ?
O5 Cd2 O8 159.9(3) . 4_665 ?
O5 Cd2 O10 81.5(4) . . ?
O5 Cd2 C40 157.2(3) . 4_665 ?
O7 Cd2 O1 96.9(3) 4_665 4_666 ?
O7 Cd2 O4 131.3(2) 4_665 2_546 ?
O7 Cd2 O8 56.0(2) 4_665 4_665 ?
O7 Cd2 O10 84.0(4) 4_665 . ?
O7 Cd2 C40 27.3(3) 4_665 4_665 ?
O8 Cd2 O1 96.7(3) 4_665 4_666 ?
O8 Cd2 O4 75.3(2) 4_665 2_546 ?
O8 Cd2 O10 82.7(4) 4_665 . ?
O8 Cd2 C40 28.7(3) 4_665 4_665 ?
O10 Cd2 C40 82.6(4) . 4_665 ?
Cd2 O1 Cd1 100.3(3) 4_565 . ?
C16 O1 Cd1 82.2(6) . . ?
C16 O1 Cd2 128.5(7) . 4_565 ?
C16 O2 Cd1 102.2(6) . . ?
C24 O3 Cd1 91.8(6) . 4_566 ?
Cd2 O4 Cd1 104.0(3) 2_556 4_566 ?
C24 O4 Cd1 91.0(6) . 4_566 ?
C24 O4 Cd2 158.6(7) . 2_556 ?
C32 O5 Cd2 103.7(6) . . ?
C32 O6 Cd1 126.1(7) . 4_666 ?
C40 O7 Cd2 92.9(6) . 4_566 ?
Cd2 O8 Cd1 104.6(3) 4_566 2_556 ?
C40 O8 Cd1 161.7(7) . 2_556 ?
C40 O8 Cd2 91.3(5) . 4_566 ?
Cd1 O9 H9A 121(3) . . ?
Cd1 O9 H9B 131(2) . . ?
H9A O9 H9B 108(4) . . ?
Cd2 O10 H10A 127(2) . . ?
Cd2 O10 H10B 126(2) . . ?
H10A O10 H10B 107(3) . . ?
C1 N1 C17 110.6(7) . . ?
C9 N1 C1 111.3(8) . . ?
C9 N1 C17 111.0(7) . . ?
C8 N2 C25 109.8(8) . . ?
C8 N2 C33 110.8(8) . . ?
C33 N2 C25 109.9(7) . . ?
N1 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
N1 C1 C2 112.4(8) . . ?
H1A C1 H1B 107.9 . . ?
C2 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
C3 C2 C1 121.7(9) . . ?
C7 C2 C1 121.9(9) . . ?
C7 C2 C3 116.3(9) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 C2 123.0(10) . . ?
C4 C3 H3 118.5 . . ?
C3 C4 H4 118.7 . . ?
C3 C4 C5 122.7(10) . . ?
C5 C4 H4 118.7 . . ?
C4 C5 C6 115.1(10) . . ?
C4 C5 C8 123.4(10) . . ?
C6 C5 C8 121.4(10) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.4(9) . . ?
C7 C6 H6 119.8 . . ?
C2 C7 C6 122.4(9) . . ?
C2 C7 H7 118.8 . . ?
C6 C7 H7 118.8 . . ?
N2 C8 C5 113.2(8) . . ?
N2 C8 H8A 108.9 . . ?
N2 C8 H8B 108.9 . . ?
C5 C8 H8A 108.9 . . ?
C5 C8 H8B 108.9 . . ?
H8A C8 H8B 107.8 . . ?
N1 C9 H9C 109.1 . . ?
N1 C9 H9D 109.1 . . ?
N1 C9 C10 112.6(8) . . ?
H9C C9 H9D 107.8 . . ?
C10 C9 H9C 109.1 . . ?
C10 C9 H9D 109.1 . . ?
C11 C10 C9 119.3(9) . . ?
C11 C10 C15 119.2(8) . . ?
C15 C10 C9 121.4(8) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.5(9) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.7(8) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C14 120.1(9) . . ?
C12 C13 C16 121.9(8) . . ?
C14 C13 C16 118.0(9) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 119.0(9) . . ?
C15 C14 H14 120.5 . . ?
C10 C15 C14 120.3(8) . . ?
C10 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
O1 C16 O2 122.0(9) . . ?
O1 C16 C13 118.9(9) . . ?
O2 C16 C13 119.1(9) . . ?
N1 C17 H17A 109.8 . . ?
N1 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
C18 C17 N1 109.2(7) . . ?
C18 C17 H17A 109.8 . . ?
C18 C17 H17B 109.8 . . ?
C19 C18 C17 121.2(8) . . ?
C23 C18 C17 122.9(9) . . ?
C23 C18 C19 116.0(8) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 C18 121.8(9) . . ?
C20 C19 H19 119.1 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.5(10) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C24 119.5(8) . . ?
C22 C21 C20 119.2(9) . . ?
C22 C21 C24 121.3(8) . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.8(9) . . ?
C23 C22 H22 120.1 . . ?
C18 C23 H23 118.7 . . ?
C22 C23 C18 122.6(9) . . ?
C22 C23 H23 118.7 . . ?
O3 C24 Cd1 60.7(5) . 4_566 ?
O3 C24 C21 119.7(8) . . ?
O4 C24 Cd1 61.4(5) . 4_566 ?
O4 C24 O3 122.1(9) . . ?
O4 C24 C21 118.1(8) . . ?
C21 C24 Cd1 177.2(7) . 4_566 ?
N2 C25 H25A 109.0 . . ?
N2 C25 H25B 109.0 . . ?
N2 C25 C26 113.0(8) . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
C27 C26 C25 120.8(8) . . ?
C31 C26 C25 117.9(9) . . ?
C31 C26 C27 121.2(9) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 C26 118.7(9) . . ?
C28 C27 H27 120.6 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.7(10) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 C32 118.7(9) . . ?
C30 C29 C28 121.8(9) . . ?
C30 C29 C32 119.4(9) . . ?
C29 C30 H30 120.5 . . ?
C29 C30 C31 119.1(9) . . ?
C31 C30 H30 120.5 . . ?
C26 C31 C30 119.3(9) . . ?
C26 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
O5 C32 O6 123.7(9) . . ?
O5 C32 C29 117.3(9) . . ?
O6 C32 C29 118.8(9) . . ?
N2 C33 H33A 109.7 . . ?
N2 C33 H33B 109.7 . . ?
N2 C33 C34 109.8(8) . . ?
H33A C33 H33B 108.2 . . ?
C34 C33 H33A 109.7 . . ?
C34 C33 H33B 109.7 . . ?
C35 C34 C33 120.5(8) . . ?
C39 C34 C33 121.4(9) . . ?
C39 C34 C35 118.0(8) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 C34 119.4(9) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 H36 118.2 . . ?
C37 C36 C35 123.5(10) . . ?
C37 C36 H36 118.2 . . ?
C36 C37 C38 116.9(9) . . ?
C36 C37 C40 122.8(9) . . ?
C38 C37 C40 120.2(8) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 C37 119.3(9) . . ?
C39 C38 H38 120.4 . . ?
C34 C39 C38 122.8(10) . . ?
C34 C39 H39 118.6 . . ?
C38 C39 H39 118.6 . . ?
O7 C40 Cd2 59.8(5) . 4_566 ?
O7 C40 O8 119.8(9) . . ?
O7 C40 C37 121.0(8) . . ?
O8 C40 Cd2 60.0(5) . 4_566 ?
O8 C40 C37 119.3(8) . . ?
C37 C40 Cd2 178.7(8) . 4_566 ?

_platon_squeeze_details          (replace
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.017 0.000 824 127 ' '
2 0.500 -0.010 0.500 824 127 ' '

_olex2_submission_special_instructions 'No special instructions were received'

_exptl_crystal_recrystallization_method 'From reaction mixture'
####################################################################### 
# 
# 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 1883161'
loop_
_audit_author_name
_audit_author_address
'Adrian J Emerson'
;Monash University
Australia
;
_audit_update_record             
;
2018-12-05 deposited with the CCDC.	2019-04-17 downloaded from the CCDC.
;
_audit_creation_date             2018-12-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
# start Validation Reply Form
_vrf_PLAT097_4                   
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       2.58 eA-3  
RESPONSE: Residual density is located around the DMA ligand, 
with the disorder not abled to be modelled sensibly.
;
_vrf_PLAT220_4                   
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        6.3 Ratio 
RESPONSE: The Ueq values for the DMA are large due to disorder
that was not abled to be modelled sensibly.
;
_vrf_PLAT230_4                   
;
PROBLEM: Hirshfeld Test Diff for    O5       --C21      .       19.0 s.u.  
RESPONSE: An ISOR restraint was used on C21 as the DMA
ligand is disordered.
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H25 Mn N2 O5'
_chemical_formula_sum            'C24 H25 Mn N2 O5'
_chemical_formula_weight         476.40
_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 0.3370 0.7270 '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                   8.8650(18)
_cell_length_b                   10.969(2)
_cell_length_c                   12.440(3)
_cell_angle_alpha                74.58(3)
_cell_angle_beta                 88.22(3)
_cell_angle_gamma                87.34(3)
_cell_volume                     1164.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5503
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.904
_cell_measurement_theta_min      1.698
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_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            29581
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.907
_diffrn_reflns_theta_min         1.699
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7108
_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                4947
_reflns_number_total             5503
_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       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_refine_diff_density_max         2.579
_refine_diff_density_min         -1.207
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         5503
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0564
_refine_ls_restrained_S_all      1.066
_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)+(0.0778P)²+2.1634P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1515
_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. Uiso/Uaniso restraints and constraints
Uanis(C21) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C5(H5A,H5B), C13(H13A,H13B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C10(H10), C11(H11), C15(H15), C16(H16),
 C18(H18), C19(H19)
3.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_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
Mn1 Mn -0.13504(4) 0.93756(3) 0.46607(3) 0.01708(12) Uani 1 1 d . . . . .
O1 O 0.0375(2) 0.87215(19) 0.37444(16) 0.0266(4) Uani 1 1 d . . . . .
O2 O 0.2373(2) 0.95175(19) 0.43436(16) 0.0281(4) Uani 1 1 d . . . . .
O3 O 0.8267(2) 0.09710(19) 0.32715(17) 0.0314(4) Uani 1 1 d . . . . .
O4 O 1.0267(3) 0.1740(2) 0.38692(18) 0.0391(5) Uani 1 1 d . . . . .
O5 O -0.2934(2) 0.8030(2) 0.47186(19) 0.0348(5) Uani 1 1 d . . . . .
N1 N 0.7124(2) 0.75245(19) 0.04500(18) 0.0209(4) Uani 1 1 d . . . . .
N2 N -0.3685(7) 0.6206(6) 0.5819(5) 0.0959(16) Uani 1 1 d . U . . .
C1 C 0.7183(3) 0.8840(2) -0.0244(2) 0.0233(5) Uani 1 1 d . . . . .
H1A H 0.632860 0.934685 -0.003050 0.028 Uiso 1 1 calc R . . . .
H1B H 0.706765 0.885330 -0.103586 0.028 Uiso 1 1 calc R . . . .
C2 C 0.8643(3) 0.9432(2) -0.0117(2) 0.0217(5) Uani 1 1 d . . . . .
C3 C 0.8859(3) 0.9900(2) 0.0805(2) 0.0231(5) Uani 1 1 d . . . . .
H3 H 0.808337 0.983611 0.135942 0.028 Uiso 1 1 calc R . . . .
C4 C 0.9797(3) 0.9542(2) -0.0919(2) 0.0236(5) Uani 1 1 d . . . . .
H4 H 0.966462 0.923150 -0.155257 0.028 Uiso 1 1 calc R . . . .
C5 C 0.5579(3) 0.7103(2) 0.0565(2) 0.0233(5) Uani 1 1 d . . . . .
H5A H 0.560355 0.616666 0.080056 0.028 Uiso 1 1 calc R . . . .
H5B H 0.509863 0.737776 -0.017290 0.028 Uiso 1 1 calc R . . . .
C6 C 0.4618(3) 0.7601(2) 0.1394(2) 0.0205(5) Uani 1 1 d . . . . .
C7 C 0.3044(3) 0.7552(2) 0.1366(2) 0.0222(5) Uani 1 1 d . . . . .
H7 H 0.259893 0.725454 0.080330 0.027 Uiso 1 1 calc R . . . .
C8 C 0.2131(3) 0.7932(2) 0.2149(2) 0.0224(5) Uani 1 1 d . . . . .
H8 H 0.106792 0.786147 0.214126 0.027 Uiso 1 1 calc R . . . .
C9 C 0.2770(3) 0.8421(2) 0.2953(2) 0.0205(5) Uani 1 1 d . . . . .
C10 C 0.4332(3) 0.8485(3) 0.2976(2) 0.0235(5) Uani 1 1 d . . . . .
H10 H 0.477443 0.882334 0.351418 0.028 Uiso 1 1 calc R . . . .
C11 C 0.5253(3) 0.8054(2) 0.2213(2) 0.0235(5) Uani 1 1 d . . . . .
H11 H 0.631978 0.807036 0.225335 0.028 Uiso 1 1 calc R . . . .
C12 C 0.1764(3) 0.8921(2) 0.3742(2) 0.0223(5) Uani 1 1 d . . . . .
C13 C 0.8122(3) 0.6679(2) -0.0018(2) 0.0235(5) Uani 1 1 d . . . . .
H13A H 0.910052 0.707917 -0.024459 0.028 Uiso 1 1 calc R . . . .
H13B H 0.765920 0.654731 -0.069047 0.028 Uiso 1 1 calc R . . . .
C14 C 0.8390(3) 0.5415(2) 0.0820(2) 0.0215(5) Uani 1 1 d . . . . .
C15 C 0.7705(3) 0.4335(2) 0.0725(2) 0.0221(5) Uani 1 1 d . . . . .
H15 H 0.706989 0.438728 0.011203 0.027 Uiso 1 1 calc R . . . .
C16 C 0.7932(3) 0.3180(2) 0.1510(2) 0.0233(5) Uani 1 1 d . . . . .
H16 H 0.743419 0.245608 0.144083 0.028 Uiso 1 1 calc R . . . .
C17 C 0.8887(3) 0.3084(2) 0.2396(2) 0.0233(5) Uani 1 1 d . . . . .
C18 C 0.9595(3) 0.4162(3) 0.2487(3) 0.0323(6) Uani 1 1 d . . . . .
H18 H 1.026056 0.410505 0.308352 0.039 Uiso 1 1 calc R . . . .
C19 C 0.9333(3) 0.5312(3) 0.1715(3) 0.0313(6) Uani 1 1 d . . . . .
H19 H 0.980419 0.604225 0.179617 0.038 Uiso 1 1 calc R . . . .
C20 C 0.9157(3) 0.1834(3) 0.3246(2) 0.0279(6) Uani 1 1 d . . . . .
C21 C -0.3638(6) 0.7348(5) 0.5572(5) 0.0682(12) Uani 1 1 d . U . . .
C22 C -0.4629(5) 0.7946(5) 0.6349(4) 0.0703(14) Uani 1 1 d . . . . .
H22A H -0.432754 0.881495 0.626915 0.105 Uiso 1 1 calc GR . . . .
H22B H -0.449874 0.744901 0.712295 0.105 Uiso 1 1 calc GR . . . .
H22C H -0.569058 0.795644 0.614885 0.105 Uiso 1 1 calc GR . . . .
C23 C -0.4392(10) 0.5351(6) 0.6764(6) 0.124(3) Uani 1 1 d . U . . .
H23A H -0.376704 0.524118 0.742208 0.186 Uiso 1 1 calc GR . . . .
H23B H -0.449645 0.452988 0.660770 0.186 Uiso 1 1 calc GR . . . .
H23C H -0.539238 0.570168 0.690597 0.186 Uiso 1 1 calc GR . . . .
C24 C -0.2502(10) 0.5633(7) 0.5014(7) 0.130(3) Uani 1 1 d . U . . .
H24A H -0.307144 0.530333 0.449685 0.195 Uiso 1 1 calc GR . . . .
H24B H -0.186882 0.494871 0.547566 0.195 Uiso 1 1 calc GR . . . .
H24C H -0.186050 0.630644 0.458944 0.195 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 Mn1 3.0604(11) 2_576 ?
Mn1 O1 2.0921(19) . ?
Mn1 O2 2.1113(19) 2_576 ?
Mn1 O3 2.130(2) 1_465 ?
Mn1 O4 2.139(2) 2_666 ?
Mn1 O5 2.070(2) . ?
O1 C12 1.261(3) . ?
O2 C12 1.264(3) . ?
O3 C20 1.253(4) . ?
O4 C20 1.255(4) . ?
O5 C21 1.286(6) . ?
N1 C1 1.473(3) . ?
N1 C5 1.456(3) . ?
N1 C13 1.470(3) . ?
N2 C21 1.211(7) . ?
N2 C23 1.441(8) . ?
N2 C24 1.644(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.506(4) . ?
C2 C3 1.397(4) . ?
C2 C4 1.393(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(4) 2_775 ?
C4 H4 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.512(3) . ?
C6 C7 1.400(3) . ?
C6 C11 1.391(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.384(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.399(4) . ?
C9 C10 1.391(3) . ?
C9 C12 1.499(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(3) . ?
C11 H11 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.510(4) . ?
C14 C15 1.390(3) . ?
C14 C19 1.391(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(4) . ?
C17 C18 1.397(4) . ?
C17 C20 1.507(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(4) . ?
C19 H19 0.9500 . ?
C21 C22 1.538(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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 Mn1 Mn1 79.99(6) . 2_576 ?
O1 Mn1 O2 157.00(8) . 2_576 ?
O1 Mn1 O3 89.23(8) . 1_465 ?
O1 Mn1 O4 87.19(9) . 2_666 ?
O2 Mn1 Mn1 77.42(6) 2_576 2_576 ?
O2 Mn1 O3 86.78(8) 2_576 1_465 ?
O2 Mn1 O4 87.63(9) 2_576 2_666 ?
O3 Mn1 Mn1 90.66(7) 1_465 2_576 ?
O3 Mn1 O4 156.83(10) 1_465 2_666 ?
O4 Mn1 Mn1 66.17(8) 2_666 2_576 ?
O5 Mn1 Mn1 158.95(7) . 2_576 ?
O5 Mn1 O1 99.85(9) . . ?
O5 Mn1 O2 102.77(9) . 2_576 ?
O5 Mn1 O3 110.39(9) . 1_465 ?
O5 Mn1 O4 92.78(10) . 2_666 ?
C12 O1 Mn1 127.21(17) . . ?
C12 O2 Mn1 129.35(17) . 2_576 ?
C20 O3 Mn1 112.03(18) . 1_645 ?
C20 O4 Mn1 145.2(2) . 2_666 ?
C21 O5 Mn1 128.8(3) . . ?
C5 N1 C1 110.6(2) . . ?
C5 N1 C13 110.8(2) . . ?
C13 N1 C1 110.78(19) . . ?
C21 N2 C23 130.1(7) . . ?
C21 N2 C24 109.7(6) . . ?
C23 N2 C24 119.4(6) . . ?
N1 C1 H1A 109.2 . . ?
N1 C1 H1B 109.2 . . ?
N1 C1 C2 112.1(2) . . ?
H1A C1 H1B 107.9 . . ?
C2 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
C3 C2 C1 120.5(2) . . ?
C4 C2 C1 121.0(2) . . ?
C4 C2 C3 118.6(2) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.5(2) 2_775 . ?
C4 C3 H3 119.7 2_775 . ?
C2 C4 H4 119.5 . . ?
C3 C4 C2 120.9(2) 2_775 . ?
C3 C4 H4 119.5 2_775 . ?
N1 C5 H5A 108.8 . . ?
N1 C5 H5B 108.8 . . ?
N1 C5 C6 113.9(2) . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
C7 C6 C5 119.0(2) . . ?
C11 C6 C5 121.9(2) . . ?
C11 C6 C7 119.0(2) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.7(2) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.1(2) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C12 119.7(2) . . ?
C10 C9 C8 119.3(2) . . ?
C10 C9 C12 121.0(2) . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.4(2) . . ?
C11 C10 H10 119.8 . . ?
C6 C11 C10 120.4(2) . . ?
C6 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
O1 C12 O2 125.3(2) . . ?
O1 C12 C9 117.2(2) . . ?
O2 C12 C9 117.5(2) . . ?
N1 C13 H13A 109.4 . . ?
N1 C13 H13B 109.4 . . ?
N1 C13 C14 111.3(2) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C15 C14 C13 121.5(2) . . ?
C15 C14 C19 118.4(2) . . ?
C19 C14 C13 120.1(2) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.3(2) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.9(2) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 119.1(2) . . ?
C16 C17 C20 120.5(2) . . ?
C18 C17 C20 120.5(2) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.5(3) . . ?
C19 C18 H18 119.8 . . ?
C14 C19 H19 119.6 . . ?
C18 C19 C14 120.9(3) . . ?
C18 C19 H19 119.6 . . ?
O3 C20 O4 125.3(3) . . ?
O3 C20 C17 117.7(2) . . ?
O4 C20 C17 117.0(3) . . ?
O5 C21 C22 121.7(4) . . ?
N2 C21 O5 125.5(6) . . ?
N2 C21 C22 112.6(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
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 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 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'From reaction mixture'
####################################################################### 
# 
# 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 1883158'
loop_
_audit_author_name
_audit_author_address
'Adrian J Emerson'
;Monash University
Australia
;
_audit_update_record             
;
2018-12-05 deposited with the CCDC.	2019-04-17 downloaded from the CCDC.
;
_audit_creation_date             2018-12-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
# start Validation Reply Form
_vrf_RINTA01_1                   
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Very weakly diffracting crystal 
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H40 Cu2 N3 O9.5'
_chemical_formula_sum            'C43 H40 Cu2 N3 O9.50'
_chemical_formula_weight         877.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3290 1.2590 '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                   10.954(2)
_cell_length_b                   13.627(3)
_cell_length_c                   14.312(3)
_cell_angle_alpha                101.03(3)
_cell_angle_beta                 106.14(3)
_cell_angle_gamma                94.29(3)
_cell_volume                     1995.6(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13813
_cell_measurement_temperature    100
_cell_measurement_theta_max      34.078
_cell_measurement_theta_min      1.907
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.978
_exptl_absorpt_coefficient_mu    1.127
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             906
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2504
_diffrn_reflns_av_unetI/netI     0.0895
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.843
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            133265
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         34.078
_diffrn_reflns_theta_min         1.907
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measurement_device_type  'ADSC Quantum 315r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8720
_reflns_number_total             13813
_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       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL-2018 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_refine_diff_density_max         1.382
_refine_diff_density_min         -1.280
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         13813
_refine_ls_number_restraints     113
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0657
_refine_ls_restrained_S_all      1.022
_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)+(0.1049P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1659
_refine_ls_wR_factor_ref         0.1961
_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
 C40-C39A \\sim C40-C39B
 with sigma of 0.04
 C39A-C33A \\sim C39B-C33A
 with sigma of 0.04
 C26A-C31A \\sim C26B-C31B
 with sigma of 0.02
 C26A-C27A \\sim C26B-C27B
 with sigma of 0.02
 C26A-C25A \\sim C26B-C25A
 with sigma of 0.02
 C32-C31A \\sim C32-C31B
 with sigma of 0.04
 C32-C29A \\sim C32-C29B
 with sigma of 0.04
 C31A-C29A \\sim C31B-C29B
 with sigma of 0.04
 C31A-C27A \\sim C31B-C27B
 with sigma of 0.04
 C31A-C25A \\sim C31B-C25A
 with sigma of 0.04
 C29A-C27A \\sim C29B-C27B
 with sigma of 0.04
 C27A-C25A \\sim C27B-C25A
 with sigma of 0.04
 C29A-C28A \\sim C29B-C28B
 with sigma of 0.02
 C28A-C27A \\sim C28B-C27B
 with sigma of 0.02
 C26A-C28A \\sim C26B-C28B
 with sigma of 0.04
 C7A-C6A \\sim C7B-C6B
 with sigma of 0.02
 C6A-C5A \\sim C6B-C5B
 with sigma of 0.02
 C4A-C5A \\sim C4B-C5B
 with sigma of 0.02
 N2-C5A \\sim N2-C5B
 with sigma of 0.04
 C7A-C5A \\sim C7B-C5B
 with sigma of 0.04
 C6A-C4A \\sim C6B-C4B
 with sigma of 0.04
 C36A-C35A \\sim C36B-C35B
 with sigma of 0.02
 C39A-C35A \\sim C39B-C35B
 with sigma of 0.04
 C35A-C33A \\sim C35B-C33A
 with sigma of 0.04
 C37A-C36A \\sim C37B-C36B
 with sigma of 0.02
 C37A-C40 \\sim C37B-C40
 with sigma of 0.04
 C37A-C39A \\sim C37B-C39B
 with sigma of 0.04
 C37A-C35A \\sim C37B-C35B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C34B \\sim C35B \\sim C36B \\sim C37B \\sim C38 \\sim C39B: within 1.7A with
sigma of 0.004 and sigma for terminal atoms of 0.08
Uanis(C28B) \\sim Ueq, Uanis(C29B) \\sim Ueq, Uanis(C31B) \\sim Ueq,
Uanis(C26B) \\sim Ueq, Uanis(C27B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C7B) \\sim Ueq, Uanis(C6B) \\sim Ueq, Uanis(C5B) \\sim Ueq, Uanis(C4B)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: O10(0.5) H10A(0.5) H10B(0.5) C0AA(0.25) H0AA(0.25) H0AB(0.25)
 H3A(0.75) H3B(0.25) C4A(0.75) H4A(0.75) C4B(0.25) H4B(0.25) C5A(0.75)
 C5B(0.25) C6A(0.75) H6A(0.75) C6AA(0.25) H6AA(0.25) H6AB(0.25) C6B(0.25)
 H6B(0.25) C7A(0.75) H7A(0.75) C7B(0.25) H7B(0.25) C8A(0.75) H8AA(0.75)
 H8AB(0.75) C8B(0.25) H8BA(0.25) H8BB(0.25) C25A(0.75) H25A(0.75) H25B(0.75)
 C26A(0.75) C31A(0.75) H31A(0.75) C29A(0.75) H29A(0.75) C28A(0.75) H28A(0.75)
 C27A(0.75) H27A(0.75) C26B(0.25) C27B(0.25) H27B(0.25) C28B(0.25) H28B(0.25)
 C29B(0.25) H29B(0.25) C31B(0.25) H31B(0.25) C33A(0.75) H33A(0.75) H33B(0.75)
 C34A(0.75) C34B(0.25) C35A(0.75) H35A(0.75) C35B(0.25) H35B(0.25) C36A(0.75)
 H36A(0.75) C36B(0.25) H36B(0.25) C37A(0.75) H37A(0.75) C37B(0.25) H37B(0.25)
 C39A(0.75) H39A(0.75) C39B(0.25) H39B(0.25)
5.a Rotating group:
 O10(H10A,H10B)
5.b Secondary CH2 refined with riding coordinates:
 C0AA(H0AA,H0AB), C1(H1A,H1B), C6AA(H6AA,H6AB), C8A(H8AA,H8AB), C8B(H8BA,H8BB),
  C9(H9A,H9B), C17(H17A,H17B), C25A(H25A,H25B), C33A(H33A,H33B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3A), C3(H3B), C4A(H4A), C4B(H4B), C6A(H6A), C6B(H6B), C7A(H7A), C7B(H7B),
 C11(H11), C12(H12), C13(H13), C15(H15), C19(H19), C20(H20), C21(H21), C23(H23),
  C31A(H31A), C29A(H29A), C28A(H28A), C27A(H27A), C27B(H27B), C28B(H28B),
 C29B(H29B), C31B(H31B), C35A(H35A), C35B(H35B), C36A(H36A), C36B(H36B),
 C37A(H37A), C37B(H37B), C39A(H39A), C39B(H39B), C41(H41)
5.d Fitted hexagon refined as free rotating group:
 C26A(C31A,C30,C29A,C28A,C27A)
5.e Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C43(H43A,H43B,H43C)
;
_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
Cu1 Cu 0.32803(3) 0.64951(3) 0.23159(3) 0.02934(10) Uani 1 1 d . . . . .
Cu2 Cu 0.42274(3) 0.57354(2) 0.38211(3) 0.02664(10) Uani 1 1 d . . . . .
O1 O 0.5070(2) 0.69899(17) 0.24560(17) 0.0352(5) Uani 1 1 d . . . . .
O2 O 0.5884(2) 0.62310(17) 0.37071(18) 0.0354(5) Uani 1 1 d . . . . .
O3 O 0.8350(2) 0.41713(17) 0.75973(19) 0.0372(5) Uani 1 1 d . . . . .
O4 O 0.7521(2) 0.47039(17) 0.62042(18) 0.0366(5) Uani 1 1 d . . . . .
O5 O 0.3246(2) 0.76829(15) 0.33477(16) 0.0331(4) Uani 1 1 d . . . . .
O6 O 0.4215(2) 0.70400(15) 0.46471(17) 0.0347(5) Uani 1 1 d . . . . .
O7 O 0.6421(2) 0.47955(17) 0.84588(18) 0.0386(5) Uani 1 1 d . . . . .
O8 O 0.5833(3) 0.55133(16) 0.71518(18) 0.0406(5) Uani 1 1 d . . . . .
O9 O 0.2328(2) 0.70471(17) 0.10482(17) 0.0377(5) Uani 1 1 d . . . . .
O10 O 0.4650(5) 0.5132(5) 0.5187(5) 0.0584(16) Uani 0.5 1 d . . P A -1
H10A H 0.465262 0.445276 0.504622 0.088 Uiso 0.5 1 d GR . P A -1
H10B H 0.401629 0.519425 0.548461 0.088 Uiso 0.5 1 d GR . P A -1
N1 N 1.0507(2) 0.7687(2) 0.5866(2) 0.0355(5) Uani 1 1 d . . . . .
N2 N 0.5890(3) 0.94095(19) 0.8107(2) 0.0350(5) Uani 1 1 d D . . . .
N3 N 0.0485(3) 0.7042(3) -0.0178(2) 0.0482(8) Uani 1 1 d . . . . .
C0AA C 0.4824(14) 0.9082(9) 0.8456(11) 0.038(3) Uani 0.25 1 d . . P B 2
H0AA H 0.401405 0.897995 0.790354 0.046 Uiso 0.25 1 calc R . P B 2
H0AB H 0.475652 0.962034 0.900444 0.046 Uiso 0.25 1 calc R . P B 2
C1 C 1.1004(3) 0.8306(3) 0.6876(3) 0.0387(7) Uani 1 1 d . . . . .
H1A H 1.168489 0.883874 0.689959 0.046 Uiso 1 1 calc R . . . .
H1B H 1.139121 0.788033 0.733806 0.046 Uiso 1 1 calc R . . . .
C2 C 0.9959(3) 0.8787(2) 0.7211(3) 0.0374(7) Uani 1 1 d . . . . .
C3 C 1.0202(4) 0.9725(3) 0.7861(3) 0.0505(10) Uani 1 1 d . . . . .
H3A H 1.105538 1.006343 0.813106 0.061 Uiso 0.75 1 calc R . P C 1
H3B H 1.091636 1.020317 0.793001 0.061 Uiso 0.25 1 calc R . P D 2
C4A C 0.9214(5) 1.0174(4) 0.8120(4) 0.0406(12) Uani 0.75 1 d D . P B 1
H4A H 0.940110 1.082817 0.854545 0.049 Uiso 0.75 1 calc R . P B 1
C4B C 0.9248(17) 0.9951(13) 0.8465(16) 0.050(4) Uani 0.25 1 d D U P B 2
H4B H 0.945313 1.051435 0.901369 0.060 Uiso 0.25 1 calc R . P B 2
C5A C 0.7960(4) 0.9696(3) 0.7774(3) 0.0350(8) Uani 0.75 1 d D . P B 1
C5B C 0.8092(12) 0.9329(10) 0.8205(11) 0.039(3) Uani 0.25 1 d D U P B 2
C6A C 0.7723(5) 0.8748(4) 0.7140(4) 0.0345(10) Uani 0.75 1 d D . P B 1
H6A H 0.687216 0.840290 0.689659 0.041 Uiso 0.75 1 calc R . P B 1
C6AA C 0.5527(14) 1.0172(8) 0.7560(11) 0.041(3) Uani 0.25 1 d . . P B 2
H6AA H 0.631968 1.051637 0.749712 0.049 Uiso 0.25 1 calc R . P B 2
H6AB H 0.517617 1.067796 0.797075 0.049 Uiso 0.25 1 calc R . P B 2
C6B C 0.7867(16) 0.8482(11) 0.7429(12) 0.041(3) Uani 0.25 1 d D U P B 2
H6B H 0.705412 0.807435 0.717879 0.049 Uiso 0.25 1 calc R . P B 2
C7A C 0.8685(8) 0.8288(8) 0.6850(9) 0.0350(17) Uani 0.75 1 d D . P B 1
H7A H 0.848967 0.764165 0.641067 0.042 Uiso 0.75 1 calc R . P B 1
C7B C 0.886(3) 0.824(3) 0.703(3) 0.044(9) Uani 0.25 1 d D U P B 2
H7B H 0.871020 0.761279 0.656466 0.052 Uiso 0.25 1 calc R . P B 2
C8A C 0.6855(4) 1.0193(3) 0.8013(4) 0.0390(9) Uani 0.75 1 d . . P B 1
H8AA H 0.717993 1.070925 0.864495 0.047 Uiso 0.75 1 calc R . P B 1
H8AB H 0.644743 1.053181 0.747534 0.047 Uiso 0.75 1 calc R . P B 1
C8B C 0.7117(14) 0.9557(11) 0.8744(11) 0.045(3) Uani 0.25 1 d . . P B 2
H8BA H 0.716406 0.911793 0.922718 0.054 Uiso 0.25 1 calc R . P B 2
H8BB H 0.732523 1.026607 0.912491 0.054 Uiso 0.25 1 calc R . P B 2
C9 C 1.0433(3) 0.8335(3) 0.5136(3) 0.0424(7) Uani 1 1 d . . . . .
H9A H 1.129117 0.846178 0.504826 0.051 Uiso 1 1 calc R . . . .
H9B H 1.020001 0.899380 0.541133 0.051 Uiso 1 1 calc R . . . .
C10 C 0.9476(3) 0.7890(3) 0.4130(3) 0.0394(7) Uani 1 1 d . . . . .
C11 C 0.9740(4) 0.8023(3) 0.3258(3) 0.0462(8) Uani 1 1 d . . . . .
H11 H 1.057616 0.830414 0.329237 0.055 Uiso 1 1 calc R . . . .
C12 C 0.8807(3) 0.7753(3) 0.2352(3) 0.0414(7) Uani 1 1 d . . . . .
H12 H 0.900700 0.783882 0.176552 0.050 Uiso 1 1 calc R . . . .
C13 C 0.7584(3) 0.7360(2) 0.2286(3) 0.0350(6) Uani 1 1 d . . . . .
H13 H 0.692547 0.722402 0.166670 0.042 Uiso 1 1 calc R . . . .
C14 C 0.7320(3) 0.7161(2) 0.3138(2) 0.0324(6) Uani 1 1 d . . . . .
C15 C 0.8268(3) 0.7418(2) 0.4045(3) 0.0369(6) Uani 1 1 d . . . . .
H15 H 0.809169 0.727051 0.462089 0.044 Uiso 1 1 calc R . . . .
C16 C 0.5991(3) 0.6761(2) 0.3088(2) 0.0307(6) Uani 1 1 d . . . . .
C17 C 1.1207(3) 0.6839(3) 0.5658(3) 0.0420(7) Uani 1 1 d . . . . .
H17A H 1.212158 0.709310 0.578313 0.050 Uiso 1 1 calc R . . . .
H17B H 1.085276 0.648688 0.494799 0.050 Uiso 1 1 calc R . . . .
C18 C 1.1098(3) 0.6107(2) 0.6314(3) 0.0395(7) Uani 1 1 d . . . . .
C19 C 1.2179(3) 0.5872(3) 0.6976(3) 0.0479(9) Uani 1 1 d . . . . .
H19 H 1.301042 0.614511 0.699172 0.057 Uiso 1 1 calc R . . . .
C20 C 1.2054(3) 0.5242(3) 0.7613(4) 0.0513(10) Uani 1 1 d . . . . .
H20 H 1.279832 0.509252 0.806185 0.062 Uiso 1 1 calc R . . . .
C21 C 1.0850(3) 0.4832(3) 0.7598(3) 0.0451(8) Uani 1 1 d . . . . .
H21 H 1.076898 0.440317 0.803466 0.054 Uiso 1 1 calc R . . . .
C22 C 0.9755(3) 0.5053(2) 0.6936(3) 0.0356(7) Uani 1 1 d . . . . .
C23 C 0.9890(3) 0.5673(2) 0.6294(3) 0.0355(6) Uani 1 1 d . . . . .
H23 H 0.914531 0.580398 0.583201 0.043 Uiso 1 1 calc R . . . .
C24 C 0.8444(3) 0.4608(2) 0.6914(2) 0.0328(6) Uani 1 1 d . . . . .
C25A C 0.4589(4) 0.9637(3) 0.7807(3) 0.0352(8) Uani 0.75 1 d D . P B 1
H25A H 0.454461 1.031767 0.818214 0.042 Uiso 0.75 1 calc R . P B 1
H25B H 0.401511 0.914293 0.796936 0.042 Uiso 0.75 1 calc R . P B 1
C26A C 0.4135(4) 0.9601(2) 0.66864(18) 0.0326(8) Uani 0.75 1 d D . P B 1
C31A C 0.4167(3) 0.87350(18) 0.60039(19) 0.0297(9) Uani 0.75 1 d DG . P B 1
H31A H 0.447641 0.816385 0.623226 0.036 Uiso 0.75 1 calc R . P B 1
C30 C 0.3746(2) 0.87046(18) 0.49874(18) 0.0313(6) Uani 1 1 d G . . . .
C29A C 0.3293(5) 0.9540(3) 0.4653(2) 0.0303(14) Uani 0.75 1 d DG . P B 1
H29A H 0.300558 0.951942 0.395855 0.036 Uiso 0.75 1 calc R . P B 1
C28A C 0.3261(6) 1.0406(2) 0.5336(3) 0.0389(17) Uani 0.75 1 d DG . P B 1
H28A H 0.295185 1.097728 0.510742 0.047 Uiso 0.75 1 calc R . P B 1
C27A C 0.3682(6) 1.0437(2) 0.6352(3) 0.0390(18) Uani 0.75 1 d DG . P B 1
H27A H 0.366040 1.102844 0.681872 0.047 Uiso 0.75 1 calc R . P B 1
C26B C 0.4587(13) 0.9877(8) 0.6546(10) 0.031(2) Uani 0.25 1 d D U P B 2
C27B C 0.379(2) 1.0563(12) 0.6169(14) 0.036(4) Uani 0.25 1 d D U P B 2
H27B H 0.373560 1.117765 0.659016 0.043 Uiso 0.25 1 calc R . P B 2
C28B C 0.309(3) 1.0326(14) 0.5184(15) 0.044(5) Uani 0.25 1 d D U P B 2
H28B H 0.263820 1.082990 0.492519 0.053 Uiso 0.25 1 calc R . P B 2
C29B C 0.2993(18) 0.9421(12) 0.4540(12) 0.027(4) Uani 0.25 1 d D U P B 2
H29B H 0.247980 0.927523 0.386251 0.032 Uiso 0.25 1 calc R . P B 2
C31B C 0.4516(13) 0.8966(9) 0.5885(11) 0.033(3) Uani 0.25 1 d D U P B 2
H31B H 0.507544 0.850352 0.611120 0.039 Uiso 0.25 1 calc R . P B 2
C32 C 0.3736(3) 0.7736(2) 0.4263(2) 0.0291(5) Uani 1 1 d D . . . .
C33A C 0.6287(5) 0.9239(3) 0.9123(3) 0.0370(9) Uani 0.75 1 d D . P B 1
H33A H 0.597385 0.974725 0.956176 0.044 Uiso 0.75 1 calc R . P B 1
H33B H 0.723582 0.933702 0.937445 0.044 Uiso 0.75 1 calc R . P B 1
C34A C 0.5788(4) 0.8201(3) 0.9180(3) 0.0335(8) Uani 0.75 1 d . . P B 1
C34B C 0.4989(14) 0.8103(10) 0.8825(10) 0.0349(18) Uani 0.25 1 d . U P B 2
C35A C 0.5162(6) 0.8029(5) 0.9877(4) 0.0420(14) Uani 0.75 1 d D . P B 1
H35A H 0.496292 0.859121 1.028615 0.050 Uiso 0.75 1 calc R . P B 1
C35B C 0.4768(18) 0.8025(15) 0.9725(15) 0.038(2) Uani 0.25 1 d D U P B 2
H35B H 0.440229 0.853870 1.006177 0.045 Uiso 0.25 1 calc R . P B 2
C36A C 0.4820(5) 0.7054(4) 0.9990(5) 0.0357(13) Uani 0.75 1 d D . P B 1
H36A H 0.435422 0.695516 1.044188 0.043 Uiso 0.75 1 calc R . P B 1
C36B C 0.509(2) 0.7188(15) 1.0128(17) 0.038(2) Uani 0.25 1 d D U P B 2
H36B H 0.504866 0.716988 1.077926 0.046 Uiso 0.25 1 calc R . P B 2
C37A C 0.5172(5) 0.6242(4) 0.9434(4) 0.0337(12) Uani 0.75 1 d D . P B 1
H37A H 0.505179 0.558747 0.956028 0.040 Uiso 0.75 1 calc R . P B 1
C37B C 0.5456(19) 0.6392(14) 0.9573(14) 0.036(2) Uani 0.25 1 d D U P B 2
H37B H 0.554837 0.579700 0.982447 0.043 Uiso 0.25 1 calc R . P B 2
C38 C 0.5701(3) 0.6388(2) 0.8693(2) 0.0337(6) Uani 1 1 d . U . . .
C39A C 0.6017(4) 0.7354(3) 0.8557(3) 0.0304(8) Uani 0.75 1 d D . P B 1
H39A H 0.638591 0.743550 0.804477 0.036 Uiso 0.75 1 calc R . P B 1
C39B C 0.5332(14) 0.7281(9) 0.8267(10) 0.0324(16) Uani 0.25 1 d D U P B 2
H39B H 0.533175 0.728428 0.760411 0.039 Uiso 0.25 1 calc R . P B 2
C40 C 0.6019(3) 0.5497(2) 0.8058(2) 0.0327(6) Uani 1 1 d D . . . .
C41 C 0.1153(4) 0.6829(3) 0.0663(3) 0.0427(8) Uani 1 1 d . . . . .
H41 H 0.069349 0.647959 0.100107 0.051 Uiso 1 1 calc R . . . .
C42 C 0.1117(5) 0.7521(4) -0.0752(3) 0.0703(14) Uani 1 1 d . . . . .
H42A H 0.079130 0.816177 -0.082224 0.106 Uiso 1 1 calc GR . . . .
H42B H 0.095049 0.708080 -0.141412 0.106 Uiso 1 1 calc GR . . . .
H42C H 0.204208 0.764861 -0.041497 0.106 Uiso 1 1 calc GR . . . .
C43 C -0.0899(5) 0.6755(5) -0.0587(4) 0.0833(18) Uani 1 1 d . . . . .
H43A H -0.118834 0.629489 -0.021913 0.125 Uiso 1 1 calc GR . . . .
H43B H -0.111289 0.641698 -0.129257 0.125 Uiso 1 1 calc GR . . . .
H43C H -0.132710 0.736004 -0.052526 0.125 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.968(2) . ?
Cu1 O3 1.989(2) 2_666 ?
Cu1 O5 1.982(2) . ?
Cu1 O7 1.993(2) 2_666 ?
Cu1 O9 2.129(2) . ?
Cu2 O2 1.949(2) . ?
Cu2 O4 1.952(2) 2_666 ?
Cu2 O6 1.941(2) . ?
Cu2 O8 1.966(2) 2_666 ?
Cu2 O10 2.209(6) . ?
O1 C16 1.258(4) . ?
O2 C16 1.269(4) . ?
O3 C24 1.262(4) . ?
O4 C24 1.253(4) . ?
O5 C32 1.255(4) . ?
O6 C32 1.261(4) . ?
O7 C40 1.253(4) . ?
O8 C40 1.260(4) . ?
O9 C41 1.239(4) . ?
O10 H10A 0.9090 . ?
O10 H10B 0.9111 . ?
N1 C1 1.458(4) . ?
N1 C9 1.480(5) . ?
N1 C17 1.463(4) . ?
N2 C0AA 1.464(14) . ?
N2 C6AA 1.432(15) . ?
N2 C8A 1.497(5) . ?
N2 C8B 1.374(15) . ?
N2 C25A 1.446(5) . ?
N2 C33A 1.466(5) . ?
N3 C41 1.320(5) . ?
N3 C42 1.426(6) . ?
N3 C43 1.458(6) . ?
C0AA H0AA 0.9900 . ?
C0AA H0AB 0.9900 . ?
C0AA C34B 1.53(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.506(5) . ?
C2 C3 1.388(5) . ?
C2 C7A 1.415(10) . ?
C2 C7B 1.30(4) . ?
C3 H3A 0.9500 . ?
C3 H3B 0.9500 . ?
C3 C4A 1.384(7) . ?
C3 C4B 1.54(2) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.387(6) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.384(15) . ?
C5A C6A 1.390(6) . ?
C5A C8A 1.518(6) . ?
C5B C6B 1.394(14) . ?
C5B C8B 1.499(19) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.384(7) . ?
C6AA H6AA 0.9900 . ?
C6AA H6AB 0.9900 . ?
C6AA C26B 1.487(19) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.394(16) . ?
C7A H7A 0.9500 . ?
C7B H7B 0.9500 . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.507(5) . ?
C10 C11 1.399(5) . ?
C10 C15 1.389(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.373(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.375(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.398(5) . ?
C14 C15 1.382(4) . ?
C14 C16 1.493(4) . ?
C15 H15 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.514(6) . ?
C18 C19 1.397(5) . ?
C18 C23 1.400(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.393(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.400(5) . ?
C22 C23 1.390(5) . ?
C22 C24 1.506(4) . ?
C23 H23 0.9500 . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25A C26A 1.532(5) . ?
C26A C31A 1.3900 . ?
C26A C27A 1.3900 . ?
C31A H31A 0.9500 . ?
C31A C30 1.3900 . ?
C30 C29A 1.3900 . ?
C30 C29B 1.452(17) . ?
C30 C31B 1.292(14) . ?
C30 C32 1.512(3) . ?
C29A H29A 0.9500 . ?
C29A C28A 1.3900 . ?
C28A H28A 0.9500 . ?
C28A C27A 1.3900 . ?
C27A H27A 0.9500 . ?
C26B C27B 1.409(14) . ?
C26B C31B 1.391(13) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.365(16) . ?
C28B H28B 0.9500 . ?
C28B C29B 1.368(15) . ?
C29B H29B 0.9500 . ?
C31B H31B 0.9500 . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C33A C34A 1.504(6) . ?
C34A C35A 1.401(8) . ?
C34A C39A 1.402(5) . ?
C34B C35B 1.40(2) . ?
C34B C39B 1.386(16) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.406(7) . ?
C35B H35B 0.9500 . ?
C35B C36B 1.398(16) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.380(6) . ?
C36B H36B 0.9500 . ?
C36B C37B 1.373(16) . ?
C37A H37A 0.9500 . ?
C37A C38 1.381(7) . ?
C37B H37B 0.9500 . ?
C37B C38 1.36(2) . ?
C38 C39A 1.399(5) . ?
C38 C39B 1.494(13) . ?
C38 C40 1.496(4) . ?
C39A H39A 0.9500 . ?
C39B H39B 0.9500 . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?

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 O3 167.22(10) . 2_666 ?
O1 Cu1 O5 89.67(10) . . ?
O1 Cu1 O7 86.03(10) . 2_666 ?
O1 Cu1 O9 99.72(10) . . ?
O3 Cu1 O7 90.73(11) 2_666 2_666 ?
O3 Cu1 O9 92.90(10) 2_666 . ?
O5 Cu1 O3 90.76(10) . 2_666 ?
O5 Cu1 O7 166.91(10) . 2_666 ?
O5 Cu1 O9 97.29(9) . . ?
O7 Cu1 O9 95.62(10) 2_666 . ?
O2 Cu2 O4 173.32(10) . 2_666 ?
O2 Cu2 O8 89.74(11) . 2_666 ?
O2 Cu2 O10 106.03(16) . . ?
O4 Cu2 O8 89.44(11) 2_666 2_666 ?
O4 Cu2 O10 80.64(16) 2_666 . ?
O6 Cu2 O2 89.28(10) . . ?
O6 Cu2 O4 90.75(11) . 2_666 ?
O6 Cu2 O8 173.21(10) . 2_666 ?
O6 Cu2 O10 87.9(2) . . ?
O8 Cu2 O10 98.8(2) 2_666 . ?
C16 O1 Cu1 121.4(2) . . ?
C16 O2 Cu2 122.6(2) . . ?
C24 O3 Cu1 124.8(2) . 2_666 ?
C24 O4 Cu2 119.5(2) . 2_666 ?
C32 O5 Cu1 122.39(19) . . ?
C32 O6 Cu2 120.9(2) . . ?
C40 O7 Cu1 122.6(2) . 2_666 ?
C40 O8 Cu2 120.0(2) . 2_666 ?
C41 O9 Cu1 120.4(3) . . ?
Cu2 O10 H10A 111.6 . . ?
Cu2 O10 H10B 112.0 . . ?
H10A O10 H10B 102.2 . . ?
C1 N1 C9 109.7(3) . . ?
C1 N1 C17 114.4(3) . . ?
C17 N1 C9 111.5(3) . . ?
C6AA N2 C0AA 108.8(9) . . ?
C8B N2 C0AA 119.0(10) . . ?
C8B N2 C6AA 117.1(9) . . ?
C25A N2 C8A 113.4(3) . . ?
C25A N2 C33A 113.0(3) . . ?
C33A N2 C8A 109.0(3) . . ?
C41 N3 C42 120.4(4) . . ?
C41 N3 C43 122.3(4) . . ?
C42 N3 C43 117.2(4) . . ?
N2 C0AA H0AA 109.1 . . ?
N2 C0AA H0AB 109.1 . . ?
N2 C0AA C34B 112.4(10) . . ?
H0AA C0AA H0AB 107.8 . . ?
C34B C0AA H0AA 109.1 . . ?
C34B C0AA H0AB 109.1 . . ?
N1 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
N1 C1 C2 111.3(3) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
C3 C2 C1 121.9(3) . . ?
C3 C2 C7A 118.2(4) . . ?
C7A C2 C1 119.9(4) . . ?
C7B C2 C1 118.7(12) . . ?
C7B C2 C3 118.4(11) . . ?
C2 C3 H3A 119.6 . . ?
C2 C3 H3B 121.8 . . ?
C2 C3 C4B 116.4(6) . . ?
C4A C3 C2 120.8(4) . . ?
C4A C3 H3A 119.6 . . ?
C4B C3 H3B 121.8 . . ?
C3 C4A H4A 119.1 . . ?
C3 C4A C5A 121.8(4) . . ?
C5A C4A H4A 119.1 . . ?
C3 C4B H4B 120.1 . . ?
C5B C4B C3 119.8(13) . . ?
C5B C4B H4B 120.1 . . ?
C4A C5A C6A 117.3(4) . . ?
C4A C5A C8A 122.6(4) . . ?
C6A C5A C8A 120.0(4) . . ?
C4B C5B C6B 117.8(13) . . ?
C4B C5B C8B 121.1(13) . . ?
C6B C5B C8B 121.1(12) . . ?
C5A C6A H6A 118.9 . . ?
C7A C6A C5A 122.3(5) . . ?
C7A C6A H6A 118.9 . . ?
N2 C6AA H6AA 107.5 . . ?
N2 C6AA H6AB 107.5 . . ?
N2 C6AA C26B 119.2(9) . . ?
H6AA C6AA H6AB 107.0 . . ?
C26B C6AA H6AA 107.5 . . ?
C26B C6AA H6AB 107.5 . . ?
C5B C6B H6B 120.6 . . ?
C7B C6B C5B 118.8(18) . . ?
C7B C6B H6B 120.6 . . ?
C2 C7A H7A 120.2 . . ?
C6A C7A C2 119.6(7) . . ?
C6A C7A H7A 120.2 . . ?
C2 C7B C6B 127(2) . . ?
C2 C7B H7B 116.4 . . ?
C6B C7B H7B 116.4 . . ?
N2 C8A C5A 109.4(3) . . ?
N2 C8A H8AA 109.8 . . ?
N2 C8A H8AB 109.8 . . ?
C5A C8A H8AA 109.8 . . ?
C5A C8A H8AB 109.8 . . ?
H8AA C8A H8AB 108.2 . . ?
N2 C8B C5B 112.4(11) . . ?
N2 C8B H8BA 109.1 . . ?
N2 C8B H8BB 109.1 . . ?
C5B C8B H8BA 109.1 . . ?
C5B C8B H8BB 109.1 . . ?
H8BA C8B H8BB 107.9 . . ?
N1 C9 H9A 108.8 . . ?
N1 C9 H9B 108.8 . . ?
N1 C9 C10 113.9(3) . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C11 C10 C9 120.4(3) . . ?
C15 C10 C9 121.2(3) . . ?
C15 C10 C11 118.1(3) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.8(3) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.6(4) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.4(3) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 C16 120.3(3) . . ?
C15 C14 C13 119.6(3) . . ?
C15 C14 C16 119.9(3) . . ?
C10 C15 H15 119.5 . . ?
C14 C15 C10 121.1(3) . . ?
C14 C15 H15 119.5 . . ?
O1 C16 O2 125.2(3) . . ?
O1 C16 C14 117.9(3) . . ?
O2 C16 C14 116.9(3) . . ?
N1 C17 H17A 109.6 . . ?
N1 C17 H17B 109.6 . . ?
N1 C17 C18 110.4(3) . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
C19 C18 C17 121.8(3) . . ?
C19 C18 C23 118.0(4) . . ?
C23 C18 C17 120.1(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.5(3) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.6(4) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 C24 119.9(3) . . ?
C23 C22 C21 119.5(3) . . ?
C23 C22 C24 120.6(3) . . ?
C18 C23 H23 119.2 . . ?
C22 C23 C18 121.5(3) . . ?
C22 C23 H23 119.2 . . ?
O3 C24 C22 118.6(3) . . ?
O4 C24 O3 124.9(3) . . ?
O4 C24 C22 116.5(3) . . ?
N2 C25A H25A 109.5 . . ?
N2 C25A H25B 109.5 . . ?
N2 C25A C26A 110.7(3) . . ?
H25A C25A H25B 108.1 . . ?
C26A C25A H25A 109.5 . . ?
C26A C25A H25B 109.5 . . ?
C31A C26A C25A 120.3(2) . . ?
C31A C26A C27A 120.0 . . ?
C27A C26A C25A 119.7(2) . . ?
C26A C31A H31A 120.0 . . ?
C26A C31A C30 120.0 . . ?
C30 C31A H31A 120.0 . . ?
C31A C30 C32 118.7(2) . . ?
C29A C30 C31A 120.0 . . ?
C29A C30 C32 121.2(2) . . ?
C29B C30 C32 114.3(6) . . ?
C31B C30 C29B 120.8(9) . . ?
C31B C30 C32 123.8(6) . . ?
C30 C29A H29A 120.0 . . ?
C28A C29A C30 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C27A C28A C29A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C28A C27A C26A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C27B C26B C6AA 120.6(11) . . ?
C31B C26B C6AA 123.2(11) . . ?
C31B C26B C27B 115.9(11) . . ?
C26B C27B H27B 120.7 . . ?
C28B C27B C26B 118.6(13) . . ?
C28B C27B H27B 120.7 . . ?
C27B C28B H28B 117.3 . . ?
C27B C28B C29B 125.3(16) . . ?
C29B C28B H28B 117.3 . . ?
C30 C29B H29B 123.1 . . ?
C28B C29B C30 113.8(13) . . ?
C28B C29B H29B 123.1 . . ?
C30 C31B C26B 124.7(12) . . ?
C30 C31B H31B 117.6 . . ?
C26B C31B H31B 117.6 . . ?
O5 C32 O6 125.8(3) . . ?
O5 C32 C30 118.4(2) . . ?
O6 C32 C30 115.8(3) . . ?
N2 C33A H33A 109.0 . . ?
N2 C33A H33B 109.0 . . ?
N2 C33A C34A 112.8(3) . . ?
H33A C33A H33B 107.8 . . ?
C34A C33A H33A 109.0 . . ?
C34A C33A H33B 109.0 . . ?
C35A C34A C33A 123.0(4) . . ?
C35A C34A C39A 117.4(4) . . ?
C39A C34A C33A 119.5(4) . . ?
C35B C34B C0AA 119.9(12) . . ?
C39B C34B C0AA 120.8(12) . . ?
C39B C34B C35B 119.3(14) . . ?
C34A C35A H35A 118.9 . . ?
C34A C35A C36A 122.3(5) . . ?
C36A C35A H35A 118.9 . . ?
C34B C35B H35B 120.2 . . ?
C34B C35B C36B 119.7(18) . . ?
C36B C35B H35B 120.2 . . ?
C35A C36A H36A 120.6 . . ?
C37A C36A C35A 118.8(6) . . ?
C37A C36A H36A 120.6 . . ?
C35B C36B H36B 120.3 . . ?
C37B C36B C35B 119(2) . . ?
C37B C36B H36B 120.3 . . ?
C36A C37A H37A 120.3 . . ?
C36A C37A C38 119.5(5) . . ?
C38 C37A H37A 120.3 . . ?
C36B C37B H37B 117.4 . . ?
C38 C37B C36B 125.3(18) . . ?
C38 C37B H37B 117.4 . . ?
C37A C38 C39A 121.7(3) . . ?
C37A C38 C40 119.2(3) . . ?
C37B C38 C39B 113.9(9) . . ?
C37B C38 C40 125.0(8) . . ?
C39A C38 C40 119.0(3) . . ?
C39B C38 C40 119.6(5) . . ?
C34A C39A H39A 120.1 . . ?
C38 C39A C34A 119.7(4) . . ?
C38 C39A H39A 120.1 . . ?
C34B C39B C38 121.0(11) . . ?
C34B C39B H39B 119.5 . . ?
C38 C39B H39B 119.5 . . ?
O7 C40 O8 125.6(3) . . ?
O7 C40 C38 118.0(3) . . ?
O8 C40 C38 116.4(3) . . ?
O9 C41 N3 125.5(4) . . ?
O9 C41 H41 117.2 . . ?
N3 C41 H41 117.2 . . ?
N3 C42 H42A 109.5 . . ?
N3 C42 H42B 109.5 . . ?
N3 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
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 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'From reaction mixture'
