# Supplementary Information (SI) for RSC Sustainability.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# 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 
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data_15sepc_a
_database_code_depnum_ccdc_archive 'CCDC 2334280'
loop_
_audit_author_name
_audit_author_address
'Rajeev Gupta'
;University of Delhi
India
;
_audit_update_record             
;
2024-02-21 deposited with the CCDC.	2024-09-23 downloaded from the CCDC.
;
_audit_creation_date             2023-11-11
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C116 H88 Co4 N12 O45, 4(C3 H7 N O)'
_chemical_formula_sum            'C128 H110 Co4 N14 O51'
_chemical_formula_weight         2896.01
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   27.2275(13)
_cell_length_b                   14.6648(5)
_cell_length_c                   43.1167(16)
_cell_angle_alpha                90
_cell_angle_beta                 99.068(2)
_cell_angle_gamma                90
_cell_volume                     17000.7(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.459
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6578
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0935 before and 0.0585 after correction.
The Ratio of minimum to maximum transmission is 0.8821.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             5968
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1064
_diffrn_reflns_av_unetI/netI     0.0731
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            135294
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.355
_diffrn_reflns_theta_min         1.909
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12827
_reflns_number_total             21223
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.724
_refine_diff_density_min         -1.547
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.00014(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     896
_refine_ls_number_reflns         21223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1481
_refine_ls_R_factor_gt           0.1026
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1681P)²+61.9464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2824
_refine_ls_wR_factor_ref         0.3159
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Rotating group:
 O23(H23A,H23B), O22(H22A,H22B), O21(H21A,H21B)
1.b Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C6(H6A,H6B)
1.c Aromatic/amide H refined with riding coordinates:
 N5(H5), N6(H6), N2(H2), N3(H3), C34(H34), C45(H45), C46(H46), C48(H48),
 C24(H24), C2(H2A), C31(H31), C49(H49), C57(H57), C28(H28), C27(H27), C5(H5A),
 C56(H56), C61(H61), C20(H20), C25(H25), C16(H16), C19(H19), C17(H17), C53(H53),
  C9(H9), C41(H41), C38(H38), C37(H37), C54(H54), C12(H12A), C64(H64), C40(H40),
  C8(H8), C11(H11)
1.d Tetrahedral OH refined with riding coordinates:
 O12(H12), O7(H7)
1.e Idealised Me refined as rotating group:
 C62(H62A,H62B,H62C), C59(H59A,H59B,H59C), C63(H63A,H63B,H63C), C60(H60A,H60B,
 H60C)
;
_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
Co2 Co 0.42773(3) 1.12451(4) 0.75241(2) 0.0397(2) Uani 1 1 d . . . . .
Co1 Co 0.30442(5) 1.08646(8) 0.76012(2) 0.0860(4) Uani 1 1 d . . . . .
O2 O 0.30086(12) 0.83225(19) 0.46472(7) 0.0342(7) Uani 1 1 d . . . . .
O8 O 0.43271(11) 0.78765(18) 0.93086(6) 0.0283(6) Uani 1 1 d . . . . .
O10 O 0.44496(12) 0.84042(17) 1.04957(6) 0.0302(7) Uani 1 1 d . . . . .
O19 O 0.500000 1.0646(3) 0.750000 0.0396(11) Uani 1 2 d S T P . .
O24 O 0.27299(12) 0.4993(2) 0.43362(7) 0.0349(7) Uani 1 1 d . . . . .
O11 O 0.43144(13) 0.00424(19) 0.99149(7) 0.0369(7) Uani 1 1 d . . . . .
N4 N 0.43749(11) 0.62686(19) 1.01042(7) 0.0188(6) Uani 1 1 d . . . . .
O12 O 0.44600(14) 0.0205(2) 1.04332(7) 0.0406(8) Uani 1 1 d . . . . .
H12 H 0.444326 0.062156 1.055785 0.061 Uiso 1 1 calc R U . . .
O1 O 0.33466(13) 0.7734(2) 0.57948(8) 0.0401(8) Uani 1 1 d . . . . .
N5 N 0.43598(12) 0.4398(2) 1.00339(7) 0.0202(6) Uani 1 1 d . . . . .
H5 H 0.434984 0.469260 1.020527 0.024 Uiso 1 1 calc R U . . .
N6 N 0.43102(13) 0.6991(2) 1.06703(7) 0.0250(7) Uani 1 1 d . . . . .
H6 H 0.429853 0.642477 1.061754 0.030 Uiso 1 1 calc R U . . .
O9 O 0.44072(16) 0.4588(2) 0.95156(7) 0.0464(9) Uani 1 1 d . . . . .
N1 N 0.31045(12) 0.6124(2) 0.49933(8) 0.0251(7) Uani 1 1 d . . . . .
O3 O 0.32714(15) 0.4323(2) 0.55478(8) 0.0461(9) Uani 1 1 d . . . . .
O7 O 0.30668(13) -0.0052(2) 0.49016(8) 0.0407(8) Uani 1 1 d . . . . .
H7 H 0.318688 0.019462 0.506689 0.061 Uiso 1 1 calc R U . . .
O14 O 0.43351(16) 0.8102(2) 1.21052(7) 0.0509(10) Uani 1 1 d . . . . .
N2 N 0.30141(13) 0.6929(2) 0.44215(8) 0.0282(7) Uani 1 1 d . . . . .
H2 H 0.300240 0.635470 0.445969 0.034 Uiso 1 1 calc R U . . .
O16 O 0.39905(16) 1.0173(3) 0.72455(9) 0.0525(9) Uani 1 1 d . . . . .
N3 N 0.31314(12) 0.4295(2) 0.50099(8) 0.0260(7) Uani 1 1 d . . . . .
H3 H 0.308533 0.464384 0.484758 0.031 Uiso 1 1 calc R U . . .
C33 C 0.43838(13) 0.7185(2) 1.01292(8) 0.0175(7) Uani 1 1 d . . . . .
O18 O 0.4282(2) 1.0621(3) 0.79471(8) 0.0626(12) Uani 1 1 d . . . . .
O6 O 0.30393(16) 0.0313(2) 0.44008(9) 0.0541(10) Uani 1 1 d . . . . .
C34 C 0.43748(13) 0.7773(2) 0.98752(8) 0.0189(7) Uani 1 1 d . . . . .
H34 H 0.438327 0.840199 0.990300 0.023 Uiso 1 1 calc R U . . .
O23 O 0.46627(19) 1.2334(3) 0.77598(9) 0.0655(12) Uani 1 1 d . . . . .
H23A H 0.452407 1.248636 0.791548 0.098 Uiso 1 1 d R U . . .
H23B H 0.495083 1.215379 0.784175 0.098 Uiso 1 1 d R U . . .
C51 C 0.43860(14) 0.7586(2) 1.04491(8) 0.0211(7) Uani 1 1 d . . . . .
C32 C 0.43659(14) 0.5923(2) 0.98164(9) 0.0206(7) Uani 1 1 d . . . . .
C30 C 0.43531(14) 0.7393(2) 0.95809(8) 0.0202(7) Uani 1 1 d . . . . .
C14 C 0.30269(15) 0.7491(3) 0.46700(10) 0.0253(8) Uani 1 1 d . . . . .
C44 C 0.43562(13) 0.3438(2) 1.00540(9) 0.0196(7) Uani 1 1 d . . . . .
C47 C 0.43567(14) 0.1541(2) 1.01211(10) 0.0238(8) Uani 1 1 d . . . . .
C45 C 0.42815(15) 0.2877(3) 0.97890(10) 0.0261(8) Uani 1 1 d . . . . .
H45 H 0.422933 0.312999 0.958870 0.031 Uiso 1 1 calc R U . . .
C46 C 0.42859(16) 0.1938(3) 0.98282(10) 0.0286(9) Uani 1 1 d . . . . .
H46 H 0.423961 0.156580 0.965141 0.034 Uiso 1 1 calc R U . . .
N7 N 0.19221(17) 0.4639(3) 0.41472(10) 0.0444(10) Uani 1 1 d . . . . .
C4 C 0.31880(15) 0.5742(3) 0.52772(10) 0.0261(8) Uani 1 1 d . . . . .
C50 C 0.43690(15) 0.0530(3) 1.01391(10) 0.0276(8) Uani 1 1 d . . . . .
C43 C 0.43770(17) 0.4902(3) 0.97749(9) 0.0280(9) Uani 1 1 d . . . . .
C3 C 0.30980(14) 0.7039(3) 0.49878(10) 0.0245(8) Uani 1 1 d . . . . .
C48 C 0.44207(15) 0.2105(3) 1.03825(10) 0.0257(8) Uani 1 1 d . . . . .
H48 H 0.446207 0.184576 1.058169 0.031 Uiso 1 1 calc R U . . .
O5 O 0.3316(2) 0.7207(3) 0.29937(10) 0.0738(13) Uani 1 1 d . . . . .
C24 C 0.31083(15) 0.3089(3) 0.46344(10) 0.0298(9) Uani 1 1 d . . . . .
H24 H 0.310750 0.353299 0.448036 0.036 Uiso 1 1 calc R U . . .
C23 C 0.31280(14) 0.3344(3) 0.49517(10) 0.0259(8) Uani 1 1 d . . . . .
C2 C 0.31680(15) 0.7586(3) 0.52512(10) 0.0265(8) Uani 1 1 d . . . . .
H2A H 0.315208 0.821762 0.523286 0.032 Uiso 1 1 calc R U . . .
C31 C 0.43547(15) 0.6456(2) 0.95500(9) 0.0246(8) Uani 1 1 d . . . . .
H31 H 0.434830 0.618741 0.935405 0.030 Uiso 1 1 calc R U . . .
C35 C 0.43040(16) 0.8864(2) 0.93270(9) 0.0239(8) Uani 1 1 d . . . . .
H35A H 0.460517 0.910135 0.945084 0.029 Uiso 1 1 calc R U . . .
H35B H 0.402205 0.904996 0.942414 0.029 Uiso 1 1 calc R U . . .
C49 C 0.44245(15) 0.3041(2) 1.03540(9) 0.0232(8) Uani 1 1 d . . . . .
H49 H 0.447191 0.340657 1.053236 0.028 Uiso 1 1 calc R U . . .
C22 C 0.31989(16) 0.4714(3) 0.52920(10) 0.0287(9) Uani 1 1 d . . . . .
C52 C 0.42469(17) 0.7190(3) 1.09820(8) 0.0285(9) Uani 1 1 d . . . . .
C57 C 0.44473(16) 0.7958(3) 1.11456(9) 0.0281(9) Uani 1 1 d . . . . .
H57 H 0.462668 0.837809 1.104688 0.034 Uiso 1 1 calc R U . . .
C28 C 0.31421(15) 0.2682(3) 0.51794(11) 0.0309(9) Uani 1 1 d . . . . .
H28 H 0.315899 0.284424 0.538935 0.037 Uiso 1 1 calc R U . . .
C15 C 0.30178(16) 0.7176(3) 0.41081(10) 0.0309(9) Uani 1 1 d . . . . .
C27 C 0.31307(15) 0.1761(3) 0.50919(11) 0.0311(9) Uani 1 1 d . . . . .
H27 H 0.314666 0.131146 0.524536 0.037 Uiso 1 1 calc R U . . .
C5 C 0.32690(16) 0.6217(3) 0.55605(10) 0.0314(9) Uani 1 1 d . . . . .
H5A H 0.332484 0.591169 0.575190 0.038 Uiso 1 1 calc R U . . .
C36 C 0.42501(18) 0.9212(3) 0.89977(10) 0.0329(10) Uani 1 1 d . . . . .
C1 C 0.32632(16) 0.7171(3) 0.55460(10) 0.0309(9) Uani 1 1 d . . . . .
C26 C 0.30958(16) 0.1513(3) 0.47785(12) 0.0352(10) Uani 1 1 d . . . . .
C56 C 0.43820(18) 0.8100(3) 1.14531(10) 0.0331(10) Uani 1 1 d . . . . .
H56 H 0.452209 0.860923 1.156161 0.040 Uiso 1 1 calc R U . . .
O4 O 0.29488(19) 0.8538(3) 0.30329(10) 0.0740(13) Uani 1 1 d . . . . .
C61 C 0.2281(2) 0.5114(3) 0.43151(12) 0.0397(11) Uani 1 1 d . . . . .
H61 H 0.218180 0.559651 0.443058 0.048 Uiso 1 1 calc R U . . .
N8 N 0.43700(18) 0.2637(4) 0.87558(11) 0.0566(13) Uani 1 1 d . . . . .
C20 C 0.31549(19) 0.6510(3) 0.39088(11) 0.0370(10) Uani 1 1 d . . . . .
H20 H 0.323034 0.592593 0.398547 0.044 Uiso 1 1 calc R U . . .
O13 O 0.3611(2) 0.7376(5) 1.20041(10) 0.117(3) Uani 1 1 d . . . . .
C25 C 0.30901(17) 0.2180(3) 0.45536(11) 0.0362(10) Uani 1 1 d . . . . .
H25 H 0.307384 0.201433 0.434404 0.043 Uiso 1 1 calc R U . . .
C29 C 0.30677(18) 0.0529(3) 0.46662(12) 0.0384(10) Uani 1 1 d . . . . .
O17 O 0.3535(3) 1.0025(4) 0.78759(11) 0.0934(18) Uani 1 1 d . . . . .
C16 C 0.28993(18) 0.8049(3) 0.39851(12) 0.0393(11) Uani 1 1 d . . . . .
H16 H 0.280592 0.850601 0.411337 0.047 Uiso 1 1 calc R U . . .
C19 C 0.3180(2) 0.6705(4) 0.36003(12) 0.0454(12) Uani 1 1 d . . . . .
H19 H 0.327891 0.625593 0.347065 0.054 Uiso 1 1 calc R U . . .
O15 O 0.3163(2) 1.0277(4) 0.71747(12) 0.105(2) Uani 1 1 d . . . . .
O25 O 0.4485(2) 0.3125(4) 0.82701(11) 0.0834(15) Uani 1 1 d . . . . .
C18 C 0.3059(2) 0.7572(4) 0.34810(12) 0.0462(12) Uani 1 1 d . . . . .
C55 C 0.4104(2) 0.7478(4) 1.16020(10) 0.0450(13) Uani 1 1 d . . . . .
C17 C 0.2921(2) 0.8225(4) 0.36771(13) 0.0487(13) Uani 1 1 d . . . . .
H17 H 0.284094 0.880542 0.359818 0.058 Uiso 1 1 calc R U . . .
C58 C 0.4003(3) 0.7669(4) 1.19253(11) 0.0602(18) Uani 1 1 d . . . . .
C53 C 0.3984(2) 0.6577(4) 1.11313(11) 0.0508(15) Uani 1 1 d . . . . .
H53 H 0.385674 0.605445 1.102599 0.061 Uiso 1 1 calc R U . . .
C9 C 0.3993(2) 0.9070(4) 0.67419(14) 0.0591(16) Uani 1 1 d . . . . .
H9 H 0.429312 0.930307 0.684314 0.071 Uiso 1 1 calc R U . . .
C7 C 0.3543(2) 0.8065(4) 0.63421(12) 0.0501(13) Uani 1 1 d . . . . .
C41 C 0.3778(3) 0.9344(4) 0.88308(12) 0.0608(17) Uani 1 1 d . . . . .
H41 H 0.350784 0.923481 0.893375 0.073 Uiso 1 1 calc R U . . .
C21 C 0.3113(2) 0.7793(5) 0.31463(13) 0.0558(15) Uani 1 1 d . . . . .
C38 C 0.4551(3) 0.9751(4) 0.85197(18) 0.074(2) Uani 1 1 d . . . . .
H38 H 0.480999 0.990574 0.841254 0.089 Uiso 1 1 calc R U . . .
C13 C 0.3593(3) 1.0006(4) 0.71125(14) 0.0615(17) Uani 1 1 d . . . . .
C37 C 0.4645(3) 0.9410(4) 0.88502(14) 0.0565(15) Uani 1 1 d . . . . .
H37 H 0.496863 0.933414 0.895405 0.068 Uiso 1 1 calc R U . . .
C6 C 0.3507(2) 0.7348(4) 0.60968(12) 0.0544(14) Uani 1 1 d . . . . .
H6A H 0.382989 0.706290 0.610095 0.065 Uiso 1 1 calc R U . . .
H6B H 0.327385 0.688245 0.613907 0.065 Uiso 1 1 calc R U . . .
C54 C 0.3906(3) 0.6725(4) 1.14344(12) 0.0638(19) Uani 1 1 d . . . . .
H54 H 0.371585 0.631187 1.152838 0.077 Uiso 1 1 calc R U . . .
C39 C 0.4069(3) 0.9824(4) 0.83843(17) 0.0644(17) Uani 1 1 d . . . . .
C10 C 0.3572(2) 0.9366(4) 0.68332(13) 0.0541(14) Uani 1 1 d . . . . .
C62 C 0.4255(3) 0.1887(5) 0.89550(15) 0.0644(17) Uani 1 1 d . . . . .
H62A H 0.396362 0.203437 0.904411 0.097 Uiso 1 1 calc R U . . .
H62B H 0.453048 0.179111 0.912043 0.097 Uiso 1 1 calc R U . . .
H62C H 0.419636 0.134185 0.883137 0.097 Uiso 1 1 calc R U . . .
C12 C 0.3128(2) 0.8408(5) 0.64406(15) 0.0657(18) Uani 1 1 d . . . . .
H12A H 0.282067 0.820030 0.634109 0.079 Uiso 1 1 calc R U . . .
C64 C 0.4381(3) 0.2488(5) 0.84613(15) 0.0679(18) Uani 1 1 d . . . . .
H64 H 0.431205 0.190371 0.838251 0.081 Uiso 1 1 calc R U . . .
C40 C 0.3680(3) 0.9629(5) 0.85200(14) 0.072(2) Uani 1 1 d . . . . .
H40 H 0.335689 0.967990 0.841285 0.087 Uiso 1 1 calc R U . . .
C42 C 0.3989(3) 1.0237(5) 0.80349(16) 0.071(2) Uani 1 1 d . . . . .
O22 O 0.2508(3) 0.9886(6) 0.76253(18) 0.155(3) Uani 1 1 d . . . . .
H22A H 0.253297 0.930789 0.760423 0.232 Uiso 1 1 d R U . . .
H22B H 0.221080 0.996673 0.766222 0.232 Uiso 1 1 d R U . . .
C59 C 0.1409(2) 0.4854(5) 0.4132(2) 0.093(3) Uani 1 1 d . . . . .
H59A H 0.123939 0.434662 0.420822 0.139 Uiso 1 1 calc R U . . .
H59B H 0.126574 0.497905 0.391817 0.139 Uiso 1 1 calc R U . . .
H59C H 0.137495 0.538052 0.425906 0.139 Uiso 1 1 calc R U . . .
C63 C 0.4495(3) 0.3500(5) 0.89051(17) 0.073(2) Uani 1 1 d . . . . .
H63A H 0.419495 0.382687 0.892358 0.109 Uiso 1 1 calc R U . . .
H63B H 0.469015 0.384963 0.878109 0.109 Uiso 1 1 calc R U . . .
H63C H 0.468173 0.340154 0.911032 0.109 Uiso 1 1 calc R U . . .
C8 C 0.4005(3) 0.8418(6) 0.64985(17) 0.080(2) Uani 1 1 d . . . . .
H8 H 0.430486 0.822779 0.644308 0.096 Uiso 1 1 calc R U . . .
O21 O 0.2488(3) 1.1696(6) 0.73520(15) 0.149(3) Uani 1 1 d . . . . .
H21A H 0.230107 1.227691 0.742958 0.224 Uiso 1 1 d R U . . .
H21B H 0.230905 1.165525 0.711112 0.224 Uiso 1 1 d R U . . .
C11 C 0.3132(3) 0.9045(6) 0.66783(17) 0.085(2) Uani 1 1 d . . . . .
H11 H 0.283401 0.925277 0.673199 0.101 Uiso 1 1 calc R U . . .
C60 C 0.2041(3) 0.3859(6) 0.3963(2) 0.108(3) Uani 1 1 d . . . . .
H60A H 0.190798 0.395701 0.374572 0.161 Uiso 1 1 calc R U . . .
H60B H 0.189701 0.331777 0.403597 0.161 Uiso 1 1 calc R U . . .
H60C H 0.239510 0.378964 0.398573 0.161 Uiso 1 1 calc R U . . .
O20 O 0.35725(17) 1.1859(3) 0.75431(8) 0.0612(12) 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
Co2 O19 2.173(2) . ?
Co2 O14 2.073(3) 6_575 ?
Co2 O16 2.057(4) . ?
Co2 O18 2.038(4) . ?
Co2 O23 2.085(4) . ?
Co2 O20 2.133(4) . ?
Co1 O4 2.110(4) 6_576 ?
Co1 O17 2.051(6) . ?
Co1 O15 2.102(5) . ?
Co1 O22 2.061(8) . ?
Co1 O21 2.102(7) . ?
Co1 O20 2.091(5) . ?
O2 C14 1.223(5) . ?
O8 C30 1.364(4) . ?
O8 C35 1.452(4) . ?
O10 C51 1.224(5) . ?
O24 C61 1.224(6) . ?
O11 C50 1.193(5) . ?
N4 C33 1.348(4) . ?
N4 C32 1.337(5) . ?
O12 H12 0.8200 . ?
O12 C50 1.341(5) . ?
O1 C1 1.344(5) . ?
O1 C6 1.424(6) . ?
N5 H5 0.8600 . ?
N5 C44 1.410(4) . ?
N5 C43 1.346(5) . ?
N6 H6 0.8600 . ?
N6 C51 1.333(5) . ?
N6 C52 1.412(5) . ?
O9 C43 1.224(5) . ?
N1 C4 1.333(5) . ?
N1 C3 1.342(5) . ?
O3 C22 1.231(5) . ?
O7 H7 0.8200 . ?
O7 C29 1.326(6) . ?
O14 C58 1.265(6) . ?
N2 H2 0.8600 . ?
N2 C14 1.348(5) . ?
N2 C15 1.401(5) . ?
O16 C13 1.169(8) . ?
N3 H3 0.8600 . ?
N3 C23 1.416(5) . ?
N3 C22 1.349(5) . ?
C33 C34 1.391(5) . ?
C33 C51 1.499(5) . ?
O18 C42 1.092(9) . ?
O6 C29 1.178(6) . ?
C34 H34 0.9300 . ?
C34 C30 1.378(5) . ?
O23 H23A 0.8501 . ?
O23 H23B 0.8500 . ?
C32 C43 1.509(5) . ?
C32 C31 1.385(5) . ?
C30 C31 1.381(5) . ?
C14 C3 1.507(6) . ?
C44 C45 1.397(5) . ?
C44 C49 1.404(5) . ?
C47 C46 1.376(6) . ?
C47 C50 1.485(5) . ?
C47 C48 1.387(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.387(6) . ?
C46 H46 0.9300 . ?
N7 C61 1.320(6) . ?
N7 C59 1.424(8) . ?
N7 C60 1.457(8) . ?
C4 C22 1.509(5) . ?
C4 C5 1.393(6) . ?
C3 C2 1.379(6) . ?
C48 H48 0.9300 . ?
C48 C49 1.377(5) . ?
O5 C21 1.262(8) . ?
C24 H24 0.9300 . ?
C24 C23 1.411(6) . ?
C24 C25 1.377(6) . ?
C23 C28 1.378(6) . ?
C2 H2A 0.9300 . ?
C2 C1 1.396(6) . ?
C31 H31 0.9300 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.494(5) . ?
C49 H49 0.9300 . ?
C52 C57 1.393(5) . ?
C52 C53 1.371(6) . ?
C57 H57 0.9300 . ?
C57 C56 1.381(6) . ?
C28 H28 0.9300 . ?
C28 C27 1.401(6) . ?
C15 C20 1.390(6) . ?
C15 C16 1.403(6) . ?
C27 H27 0.9300 . ?
C27 C26 1.388(7) . ?
C5 H5A 0.9300 . ?
C5 C1 1.401(6) . ?
C36 C41 1.385(8) . ?
C36 C37 1.364(7) . ?
C26 C25 1.376(7) . ?
C26 C29 1.519(7) . ?
C56 H56 0.9300 . ?
C56 C55 1.403(7) . ?
O4 C21 1.250(8) . ?
C61 H61 0.9300 . ?
N8 C62 1.459(8) . ?
N8 C64 1.293(7) . ?
N8 C63 1.437(8) . ?
C20 H20 0.9300 . ?
C20 C19 1.373(6) . ?
O13 C58 1.247(7) . ?
C25 H25 0.9300 . ?
O17 C42 1.354(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.363(7) . ?
C19 H19 0.9300 . ?
C19 C18 1.393(8) . ?
O15 C13 1.302(9) . ?
O25 C64 1.306(9) . ?
C18 C17 1.368(8) . ?
C18 C21 1.509(7) . ?
C55 C58 1.490(6) . ?
C55 C54 1.382(7) . ?
C17 H17 0.9300 . ?
C53 H53 0.9300 . ?
C53 C54 1.374(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.341(8) . ?
C9 C8 1.424(8) . ?
C7 C6 1.484(8) . ?
C7 C12 1.364(9) . ?
C7 C8 1.427(9) . ?
C41 H41 0.9300 . ?
C41 C40 1.389(8) . ?
C38 H38 0.9300 . ?
C38 C37 1.494(9) . ?
C38 C39 1.353(10) . ?
C13 C10 1.521(7) . ?
C37 H37 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C54 H54 0.9300 . ?
C39 C40 1.319(10) . ?
C39 C42 1.607(10) . ?
C10 C11 1.360(9) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C12 H12A 0.9300 . ?
C12 C11 1.385(8) . ?
C64 H64 0.9300 . ?
C40 H40 0.9300 . ?
O22 H22A 0.8568 . ?
O22 H22B 0.8570 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C8 H8 0.9300 . ?
O21 H21A 1.0732 . ?
O21 H21B 1.0773 . ?
C11 H11 0.9300 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O14 Co2 O19 87.22(12) 6_575 . ?
O14 Co2 O23 88.24(16) 6_575 . ?
O14 Co2 O20 91.75(15) 6_575 . ?
O16 Co2 O19 85.76(15) . . ?
O16 Co2 O14 85.31(15) . 6_575 ?
O16 Co2 O23 170.34(18) . . ?
O16 Co2 O20 94.82(17) . . ?
O18 Co2 O19 89.01(15) . . ?
O18 Co2 O14 175.2(2) . 6_575 ?
O18 Co2 O16 97.36(18) . . ?
O18 Co2 O23 88.60(19) . . ?
O18 Co2 O20 91.98(17) . . ?
O23 Co2 O19 86.74(17) . . ?
O23 Co2 O20 92.56(19) . . ?
O20 Co2 O19 178.78(16) . . ?
O17 Co1 O4 84.2(2) . 6_576 ?
O17 Co1 O15 94.7(2) . . ?
O17 Co1 O22 87.4(3) . . ?
O17 Co1 O21 174.0(3) . . ?
O17 Co1 O20 95.2(2) . . ?
O15 Co1 O4 178.2(2) . 6_576 ?
O15 Co1 O21 89.3(2) . . ?
O22 Co1 O4 93.3(3) . 6_576 ?
O22 Co1 O15 88.1(3) . . ?
O22 Co1 O21 88.3(4) . . ?
O22 Co1 O20 176.0(2) . . ?
O21 Co1 O4 91.8(2) . 6_576 ?
O20 Co1 O4 89.92(17) . 6_576 ?
O20 Co1 O15 88.7(2) . . ?
O20 Co1 O21 89.3(3) . . ?
C30 O8 C35 117.9(3) . . ?
Co2 O19 Co2 132.3(2) . 2_656 ?
C32 N4 C33 116.7(3) . . ?
C50 O12 H12 109.5 . . ?
C1 O1 C6 118.3(4) . . ?
C44 N5 H5 116.5 . . ?
C43 N5 H5 116.5 . . ?
C43 N5 C44 126.9(3) . . ?
C51 N6 H6 116.5 . . ?
C51 N6 C52 126.9(3) . . ?
C52 N6 H6 116.5 . . ?
C4 N1 C3 115.9(3) . . ?
C29 O7 H7 109.5 . . ?
C58 O14 Co2 128.4(4) . 6_576 ?
C14 N2 H2 116.4 . . ?
C14 N2 C15 127.3(3) . . ?
C15 N2 H2 116.4 . . ?
C13 O16 Co2 133.1(4) . . ?
C23 N3 H3 116.4 . . ?
C22 N3 H3 116.4 . . ?
C22 N3 C23 127.2(4) . . ?
N4 C33 C34 123.8(3) . . ?
N4 C33 C51 117.5(3) . . ?
C34 C33 C51 118.6(3) . . ?
C42 O18 Co2 129.8(5) . . ?
C33 C34 H34 121.1 . . ?
C30 C34 C33 117.9(3) . . ?
C30 C34 H34 121.1 . . ?
Co2 O23 H23A 109.5 . . ?
Co2 O23 H23B 109.0 . . ?
H23A O23 H23B 104.4 . . ?
O10 C51 N6 124.0(3) . . ?
O10 C51 C33 121.0(3) . . ?
N6 C51 C33 115.0(3) . . ?
N4 C32 C43 119.2(3) . . ?
N4 C32 C31 123.4(3) . . ?
C31 C32 C43 117.4(3) . . ?
O8 C30 C34 124.9(3) . . ?
O8 C30 C31 115.8(3) . . ?
C34 C30 C31 119.4(3) . . ?
O2 C14 N2 123.4(4) . . ?
O2 C14 C3 120.6(4) . . ?
N2 C14 C3 115.9(3) . . ?
C45 C44 N5 122.6(3) . . ?
C45 C44 C49 119.3(3) . . ?
C49 C44 N5 118.0(3) . . ?
C46 C47 C50 118.0(4) . . ?
C46 C47 C48 118.4(3) . . ?
C48 C47 C50 123.7(4) . . ?
C44 C45 H45 120.4 . . ?
C46 C45 C44 119.2(4) . . ?
C46 C45 H45 120.4 . . ?
C47 C46 C45 121.9(4) . . ?
C47 C46 H46 119.0 . . ?
C45 C46 H46 119.0 . . ?
C61 N7 C59 123.0(5) . . ?
C61 N7 C60 120.3(5) . . ?
C59 N7 C60 116.7(6) . . ?
N1 C4 C22 117.3(4) . . ?
N1 C4 C5 125.1(4) . . ?
C5 C4 C22 117.6(4) . . ?
O11 C50 O12 122.3(4) . . ?
O11 C50 C47 123.9(4) . . ?
O12 C50 C47 113.8(3) . . ?
N5 C43 C32 116.3(3) . . ?
O9 C43 N5 124.5(4) . . ?
O9 C43 C32 119.2(3) . . ?
N1 C3 C14 117.1(4) . . ?
N1 C3 C2 124.6(4) . . ?
C2 C3 C14 118.3(3) . . ?
C47 C48 H48 119.2 . . ?
C49 C48 C47 121.6(4) . . ?
C49 C48 H48 119.2 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C25 C24 C23 119.8(4) . . ?
C24 C23 N3 115.6(4) . . ?
C28 C23 N3 124.7(4) . . ?
C28 C23 C24 119.7(4) . . ?
C3 C2 H2A 120.7 . . ?
C3 C2 C1 118.5(4) . . ?
C1 C2 H2A 120.7 . . ?
C32 C31 H31 120.6 . . ?
C30 C31 C32 118.8(3) . . ?
C30 C31 H31 120.6 . . ?
O8 C35 H35A 110.4 . . ?
O8 C35 H35B 110.4 . . ?
O8 C35 C36 106.7(3) . . ?
H35A C35 H35B 108.6 . . ?
C36 C35 H35A 110.4 . . ?
C36 C35 H35B 110.4 . . ?
C44 C49 H49 120.2 . . ?
C48 C49 C44 119.6(4) . . ?
C48 C49 H49 120.2 . . ?
O3 C22 N3 125.2(4) . . ?
O3 C22 C4 120.1(4) . . ?
N3 C22 C4 114.7(3) . . ?
C57 C52 N6 123.5(4) . . ?
C53 C52 N6 117.5(4) . . ?
C53 C52 C57 118.9(4) . . ?
C52 C57 H57 119.7 . . ?
C56 C57 C52 120.6(4) . . ?
C56 C57 H57 119.7 . . ?
C23 C28 H28 120.3 . . ?
C23 C28 C27 119.4(4) . . ?
C27 C28 H28 120.3 . . ?
N2 C15 C16 124.3(4) . . ?
C20 C15 N2 117.3(4) . . ?
C20 C15 C16 118.4(4) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 C28 120.7(4) . . ?
C26 C27 H27 119.7 . . ?
C4 C5 H5A 121.3 . . ?
C4 C5 C1 117.5(4) . . ?
C1 C5 H5A 121.3 . . ?
C41 C36 C35 119.0(4) . . ?
C37 C36 C35 123.3(5) . . ?
C37 C36 C41 117.6(5) . . ?
O1 C1 C2 116.3(4) . . ?
O1 C1 C5 125.4(4) . . ?
C2 C1 C5 118.4(4) . . ?
C27 C26 C29 123.5(4) . . ?
C25 C26 C27 119.4(4) . . ?
C25 C26 C29 117.1(4) . . ?
C57 C56 H56 120.0 . . ?
C57 C56 C55 120.1(4) . . ?
C55 C56 H56 120.0 . . ?
C21 O4 Co1 128.4(4) . 6_575 ?
O24 C61 N7 127.5(5) . . ?
O24 C61 H61 116.2 . . ?
N7 C61 H61 116.2 . . ?
C64 N8 C62 119.4(6) . . ?
C64 N8 C63 123.2(7) . . ?
C63 N8 C62 117.3(5) . . ?
C15 C20 H20 119.6 . . ?
C19 C20 C15 120.9(4) . . ?
C19 C20 H20 119.6 . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.0(4) . . ?
C26 C25 H25 119.5 . . ?
O7 C29 C26 111.9(4) . . ?
O6 C29 O7 124.2(5) . . ?
O6 C29 C26 123.9(4) . . ?
C42 O17 Co1 127.9(5) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.9(5) . . ?
C17 C16 H16 120.1 . . ?
C20 C19 H19 119.9 . . ?
C20 C19 C18 120.1(5) . . ?
C18 C19 H19 119.9 . . ?
C13 O15 Co1 124.9(4) . . ?
C19 C18 C21 119.7(5) . . ?
C17 C18 C19 118.9(5) . . ?
C17 C18 C21 121.2(5) . . ?
C56 C55 C58 119.9(4) . . ?
C54 C55 C56 118.4(4) . . ?
C54 C55 C58 121.6(5) . . ?
C16 C17 C18 121.9(5) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
O14 C58 C55 116.6(5) . . ?
O13 C58 O14 124.5(4) . . ?
O13 C58 C55 118.9(5) . . ?
C52 C53 H53 119.5 . . ?
C52 C53 C54 120.9(4) . . ?
C54 C53 H53 119.5 . . ?
C10 C9 H9 118.2 . . ?
C10 C9 C8 123.7(6) . . ?
C8 C9 H9 118.2 . . ?
C12 C7 C6 121.3(5) . . ?
C12 C7 C8 115.5(5) . . ?
C8 C7 C6 123.2(6) . . ?
C36 C41 H41 117.8 . . ?
C36 C41 C40 124.3(7) . . ?
C40 C41 H41 117.8 . . ?
O5 C21 C18 118.0(6) . . ?
O4 C21 O5 123.4(5) . . ?
O4 C21 C18 118.6(6) . . ?
C37 C38 H38 121.7 . . ?
C39 C38 H38 121.7 . . ?
C39 C38 C37 116.5(6) . . ?
O16 C13 O15 128.9(5) . . ?
O16 C13 C10 115.7(6) . . ?
O15 C13 C10 115.4(6) . . ?
C36 C37 C38 119.1(6) . . ?
C36 C37 H37 120.4 . . ?
C38 C37 H37 120.4 . . ?
O1 C6 C7 110.2(5) . . ?
O1 C6 H6A 109.6 . . ?
O1 C6 H6B 109.6 . . ?
C7 C6 H6A 109.6 . . ?
C7 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C55 C54 H54 119.4 . . ?
C53 C54 C55 121.1(5) . . ?
C53 C54 H54 119.4 . . ?
C38 C39 C42 114.4(7) . . ?
C40 C39 C38 125.7(7) . . ?
C40 C39 C42 119.9(7) . . ?
C9 C10 C13 120.4(6) . . ?
C9 C10 C11 118.0(5) . . ?
C11 C10 C13 121.5(6) . . ?
N8 C62 H62A 109.5 . . ?
N8 C62 H62B 109.5 . . ?
N8 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C7 C12 H12A 117.7 . . ?
C7 C12 C11 124.7(6) . . ?
C11 C12 H12A 117.7 . . ?
N8 C64 O25 122.7(7) . . ?
N8 C64 H64 118.6 . . ?
O25 C64 H64 118.6 . . ?
C41 C40 H40 121.7 . . ?
C39 C40 C41 116.6(7) . . ?
C39 C40 H40 121.7 . . ?
O18 C42 O17 127.1(7) . . ?
O18 C42 C39 121.5(6) . . ?
O17 C42 C39 111.5(7) . . ?
Co1 O22 H22A 127.9 . . ?
Co1 O22 H22B 127.6 . . ?
H22A O22 H22B 104.4 . . ?
N7 C59 H59A 109.5 . . ?
N7 C59 H59B 109.5 . . ?
N7 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N8 C63 H63A 109.5 . . ?
N8 C63 H63B 109.5 . . ?
N8 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C9 C8 C7 118.1(6) . . ?
C9 C8 H8 121.0 . . ?
C7 C8 H8 121.0 . . ?
Co1 O21 H21A 129.8 . . ?
Co1 O21 H21B 129.9 . . ?
H21A O21 H21B 100.3 . . ?
C10 C11 C12 120.0(7) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
N7 C60 H60A 109.5 . . ?
N7 C60 H60B 109.5 . . ?
N7 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Co1 O20 Co2 110.50(19) . . ?

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
Co2 O14 C58 O13 -17.7(11) 6_576 . . . ?
Co2 O14 C58 C55 164.4(4) 6_576 . . . ?
Co2 O16 C13 O15 -25.6(11) . . . . ?
Co2 O16 C13 C10 156.1(4) . . . . ?
Co2 O18 C42 O17 3.5(12) . . . . ?
Co2 O18 C42 C39 -178.1(4) . . . . ?
Co1 O4 C21 O5 -10.0(10) 6_575 . . . ?
Co1 O4 C21 C18 171.2(4) 6_575 . . . ?
Co1 O17 C42 O18 -46.1(11) . . . . ?
Co1 O17 C42 C39 135.4(5) . . . . ?
Co1 O15 C13 O16 -15.2(12) . . . . ?
Co1 O15 C13 C10 163.1(5) . . . . ?
O2 C14 C3 N1 178.7(4) . . . . ?
O2 C14 C3 C2 -3.4(6) . . . . ?
O8 C30 C31 C32 -178.2(4) . . . . ?
O8 C35 C36 C41 91.1(5) . . . . ?
O8 C35 C36 C37 -88.9(5) . . . . ?
N4 C33 C34 C30 0.3(6) . . . . ?
N4 C33 C51 O10 171.8(4) . . . . ?
N4 C33 C51 N6 -8.8(5) . . . . ?
N4 C32 C43 N5 4.6(6) . . . . ?
N4 C32 C43 O9 -174.5(4) . . . . ?
N4 C32 C31 C30 0.1(6) . . . . ?
N5 C44 C45 C46 179.6(4) . . . . ?
N5 C44 C49 C48 179.7(4) . . . . ?
N6 C52 C57 C56 -178.3(4) . . . . ?
N6 C52 C53 C54 -179.8(6) . . . . ?
N1 C4 C22 O3 -179.6(4) . . . . ?
N1 C4 C22 N3 1.3(5) . . . . ?
N1 C4 C5 C1 -0.1(6) . . . . ?
N1 C3 C2 C1 1.4(6) . . . . ?
N2 C14 C3 N1 -4.8(5) . . . . ?
N2 C14 C3 C2 173.1(4) . . . . ?
N2 C15 C20 C19 -178.3(4) . . . . ?
N2 C15 C16 C17 179.0(4) . . . . ?
O16 C13 C10 C9 -3.7(9) . . . . ?
O16 C13 C10 C11 173.2(7) . . . . ?
N3 C23 C28 C27 179.2(4) . . . . ?
C33 N4 C32 C43 177.5(3) . . . . ?
C33 N4 C32 C31 -1.4(6) . . . . ?
C33 C34 C30 O8 177.9(3) . . . . ?
C33 C34 C30 C31 -1.7(5) . . . . ?
C34 C33 C51 O10 -10.3(6) . . . . ?
C34 C33 C51 N6 169.2(3) . . . . ?
C34 C30 C31 C32 1.6(6) . . . . ?
C51 N6 C52 C57 -27.4(7) . . . . ?
C51 N6 C52 C53 154.3(5) . . . . ?
C51 C33 C34 C30 -177.5(3) . . . . ?
C32 N4 C33 C34 1.2(5) . . . . ?
C32 N4 C33 C51 179.1(3) . . . . ?
C30 O8 C35 C36 -177.0(3) . . . . ?
C14 N2 C15 C20 160.7(4) . . . . ?
C14 N2 C15 C16 -18.4(7) . . . . ?
C14 C3 C2 C1 -176.3(4) . . . . ?
C44 N5 C43 O9 -2.3(7) . . . . ?
C44 N5 C43 C32 178.8(4) . . . . ?
C44 C45 C46 C47 0.7(6) . . . . ?
C47 C48 C49 C44 0.8(6) . . . . ?
C45 C44 C49 C48 0.5(6) . . . . ?
C46 C47 C50 O11 -1.1(6) . . . . ?
C46 C47 C50 O12 177.4(4) . . . . ?
C46 C47 C48 C49 -1.3(6) . . . . ?
C4 N1 C3 C14 177.4(3) . . . . ?
C4 N1 C3 C2 -0.4(6) . . . . ?
C4 C5 C1 O1 -178.2(4) . . . . ?
C4 C5 C1 C2 1.2(6) . . . . ?
C50 C47 C46 C45 -178.4(4) . . . . ?
C50 C47 C48 C49 177.6(4) . . . . ?
C43 N5 C44 C45 -11.8(6) . . . . ?
C43 N5 C44 C49 169.1(4) . . . . ?
C43 C32 C31 C30 -178.9(4) . . . . ?
C3 N1 C4 C22 -179.9(3) . . . . ?
C3 N1 C4 C5 -0.3(6) . . . . ?
C3 C2 C1 O1 177.7(4) . . . . ?
C3 C2 C1 C5 -1.8(6) . . . . ?
C48 C47 C46 C45 0.6(6) . . . . ?
C48 C47 C50 O11 -179.9(4) . . . . ?
C48 C47 C50 O12 -1.5(6) . . . . ?
C24 C23 C28 C27 -0.7(6) . . . . ?
C23 N3 C22 O3 0.3(7) . . . . ?
C23 N3 C22 C4 179.4(4) . . . . ?
C23 C24 C25 C26 -0.6(7) . . . . ?
C23 C28 C27 C26 -1.2(6) . . . . ?
C31 C32 C43 N5 -176.4(4) . . . . ?
C31 C32 C43 O9 4.5(6) . . . . ?
C35 O8 C30 C34 -2.1(6) . . . . ?
C35 O8 C30 C31 177.6(4) . . . . ?
C35 C36 C41 C40 -177.3(5) . . . . ?
C35 C36 C37 C38 179.7(4) . . . . ?
C49 C44 C45 C46 -1.2(6) . . . . ?
C22 N3 C23 C24 -172.8(4) . . . . ?
C22 N3 C23 C28 7.3(6) . . . . ?
C22 C4 C5 C1 179.4(4) . . . . ?
C52 N6 C51 O10 5.9(7) . . . . ?
C52 N6 C51 C33 -173.5(4) . . . . ?
C52 C57 C56 C55 -1.1(7) . . . . ?
C52 C53 C54 C55 -2.4(11) . . . . ?
C57 C52 C53 C54 1.8(9) . . . . ?
C57 C56 C55 C58 -175.5(5) . . . . ?
C57 C56 C55 C54 0.6(8) . . . . ?
C28 C27 C26 C25 2.3(6) . . . . ?
C28 C27 C26 C29 -178.3(4) . . . . ?
C15 N2 C14 O2 5.3(7) . . . . ?
C15 N2 C14 C3 -171.0(4) . . . . ?
C15 C20 C19 C18 -1.3(8) . . . . ?
C15 C16 C17 C18 -0.2(8) . . . . ?
C27 C26 C25 C24 -1.3(7) . . . . ?
C27 C26 C29 O7 1.7(6) . . . . ?
C27 C26 C29 O6 -179.8(5) . . . . ?
C5 C4 C22 O3 0.8(6) . . . . ?
C5 C4 C22 N3 -178.3(4) . . . . ?
C36 C41 C40 C39 -3.3(10) . . . . ?
C1 O1 C6 C7 -175.8(4) . . . . ?
C56 C55 C58 O14 -32.5(9) . . . . ?
C56 C55 C58 O13 149.5(7) . . . . ?
C56 C55 C54 C53 1.1(10) . . . . ?
C20 C15 C16 C17 -0.1(7) . . . . ?
C20 C19 C18 C17 0.9(8) . . . . ?
C20 C19 C18 C21 176.8(5) . . . . ?
C25 C24 C23 N3 -178.3(4) . . . . ?
C25 C24 C23 C28 1.7(6) . . . . ?
C25 C26 C29 O7 -178.9(4) . . . . ?
C25 C26 C29 O6 -0.4(7) . . . . ?
C29 C26 C25 C24 179.2(4) . . . . ?
C16 C15 C20 C19 0.9(7) . . . . ?
C19 C18 C17 C16 -0.2(8) . . . . ?
C19 C18 C21 O5 -7.0(8) . . . . ?
C19 C18 C21 O4 171.9(6) . . . . ?
O15 C13 C10 C9 177.8(7) . . . . ?
O15 C13 C10 C11 -5.3(10) . . . . ?
C17 C18 C21 O5 168.8(6) . . . . ?
C17 C18 C21 O4 -12.3(9) . . . . ?
C58 C55 C54 C53 177.1(7) . . . . ?
C53 C52 C57 C56 -0.1(7) . . . . ?
C9 C10 C11 C12 2.0(12) . . . . ?
C7 C12 C11 C10 -0.5(13) . . . . ?
C41 C36 C37 C38 -0.3(8) . . . . ?
C21 C18 C17 C16 -176.0(5) . . . . ?
C38 C39 C40 C41 1.4(11) . . . . ?
C38 C39 C42 O18 -18.6(10) . . . . ?
C38 C39 C42 O17 160.0(6) . . . . ?
C13 C10 C11 C12 -175.0(7) . . . . ?
C37 C36 C41 C40 2.7(9) . . . . ?
C37 C38 C39 C40 0.8(10) . . . . ?
C37 C38 C39 C42 177.3(5) . . . . ?
C6 O1 C1 C2 -172.1(4) . . . . ?
C6 O1 C1 C5 7.3(7) . . . . ?
C6 C7 C12 C11 176.8(7) . . . . ?
C6 C7 C8 C9 -176.6(6) . . . . ?
C54 C55 C58 O14 151.5(6) . . . . ?
C54 C55 C58 O13 -26.5(11) . . . . ?
C39 C38 C37 C36 -1.3(8) . . . . ?
C10 C9 C8 C7 0.4(12) . . . . ?
C62 N8 C64 O25 -179.4(6) . . . . ?
C12 C7 C6 O1 76.1(8) . . . . ?
C12 C7 C8 C9 1.1(10) . . . . ?
C40 C39 C42 O18 158.2(7) . . . . ?
C40 C39 C42 O17 -23.2(9) . . . . ?
C42 C39 C40 C41 -174.9(6) . . . . ?
C59 N7 C61 O24 -178.2(6) . . . . ?
C63 N8 C64 O25 -3.2(10) . . . . ?
C8 C9 C10 C13 175.1(7) . . . . ?
C8 C9 C10 C11 -2.0(11) . . . . ?
C8 C7 C6 O1 -106.3(7) . . . . ?
C8 C7 C12 C11 -1.0(11) . . . . ?
C60 N7 C61 O24 1.1(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.471 -0.398 0.250 2665.4 705.2 ?
2 -0.459 -0.851 0.750 2665.4 706.3 ?

# start Validation Reply Form
_vrf_PLAT031_15sepc_a            
;
PROBLEM: Refined Extinction Parameter Within Range of ...      2.000 Sigma 
RESPONSE: Due to poor quality of crystal data obtained, the extinction parameter could not be further refined.
;
_vrf_PLAT213_15sepc_a            
;
PROBLEM: Atom O13             has ADP max/min Ratio 
RESPONSE: Unsolved disorder of prolate atom because of low diffracting crystal.
;
_vrf_PLAT355_15sepc_a            
;
PROBLEM: Long   O-H (X0.82,N0.98A)  O21      - H21B   
RESPONSE: Due to high wR2 value, these atoms could not be further refined.
;
_vrf_PLAT369_15sepc_a            
;
PROBLEM: Long   C(sp2)-C(sp2) Bond  C39      - C42      
RESPONSE: Due to high wR2 value, these atoms could not be further refined.
;
_vrf_PLAT414_15sepc_a            
;
PROBLEM: Short Intra D-H..H-X       H7       ..H27     
RESPONSE: These atoms are H-bonded.
;
_vrf_PLAT420_15sepc_a            
;
PROBLEM: D-H Bond Without Acceptor  O7       --H7       .     Please Check 
RESPONSE: Due to high wR2 value, long range H-bonding could not be accounted. 
;
# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
