# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_sz1rv_sq
_database_code_depnum_ccdc_archive 'CCDC 2133533'
loop_
_audit_author_name
_audit_author_address
'Savannah C Zacharias'
;University of Cape Town
South Africa
;
_audit_update_record             
;
2022-02-27 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        '{[Co(btc)(DMF)2] . 2/3 DMF}n'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H65 Co3 N8 O26'
_chemical_formula_weight         1382.90

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   16.6748(18)
_cell_length_b                   14.1341(16)
_cell_length_c                   28.845(3)
_cell_angle_alpha                90
_cell_angle_beta                 89.974(2)
_cell_angle_gamma                90
_cell_volume                     6798.3(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7879
_cell_measurement_theta_min      1.410
_cell_measurement_theta_max      26.500

_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_F_000             2864
_exptl_transmission_factor_min   5.673
_exptl_transmission_factor_max   47.07
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.804
_shelx_estimated_absorpt_T_min   0.882
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_process_details   
'G. M. Sheldrick, SADABS, Version 2.05, Univeristy of Gottingen, Germany, 2007.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13520
_diffrn_reflns_av_unetI/netI     0.0871
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.410
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measured_fraction_theta_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_point_group_measured_fraction_full 0.964
_reflns_number_total             13520
_reflns_number_gt                8945
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'SAINT 7.60a (Bruker AXS, 2006)'
_computing_cell_refinement       'SAINT 7.60a (Bruker AXS, 2006)'
_computing_data_reduction        'TWINABS (Sheldrick, 2001)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'POV-RAY v3.7.0'
_computing_publication_material  ?
_refine_special_details          'Refined as a 2-component twin.,Twin,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0850P)²+22.6725P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13520
_refine_ls_number_parameters     716
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0771
_refine_ls_wR_factor_ref         0.2162
_refine_ls_wR_factor_gt          0.1941
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.09075(5) 0.72788(7) 0.42356(3) 0.0193(2) Uani 1 1 d . . . . .
Co2 Co 0.58876(5) 0.72114(6) 0.24403(3) 0.0184(2) Uani 1 1 d . . . . .
Co3 Co 0.07111(5) 0.73115(6) 0.08464(3) 0.0173(2) Uani 1 1 d . . . . .
O11 O 1.0936(4) 0.8702(4) 0.4060(2) 0.0495(16) Uani 1 1 d . . . . .
C12 C 1.0831(6) 0.9353(6) 0.4287(4) 0.060(3) Uani 1 1 d . . . . .
H12 H 1.088895 0.924152 0.461037 0.072 Uiso 1 1 calc R U . . .
N13 N 1.0642(6) 1.0244(6) 0.4178(4) 0.073(3) Uani 1 1 d . . . . .
C14 C 1.0555(12) 1.1013(11) 0.4511(6) 0.139(7) Uani 1 1 d . . . . .
H14A H 1.051834 1.075186 0.482453 0.208 Uiso 1 1 calc R U . . .
H14B H 1.006752 1.137272 0.444080 0.208 Uiso 1 1 calc R U . . .
H14C H 1.102204 1.143292 0.449025 0.208 Uiso 1 1 calc R U . . .
C15 C 1.0414(11) 1.0489(14) 0.3711(5) 0.150(8) Uani 1 1 d . . . . .
H15A H 1.052482 0.995495 0.350399 0.225 Uiso 1 1 calc R U . . .
H15B H 1.072117 1.104231 0.360901 0.225 Uiso 1 1 calc R U . . .
H15C H 0.983963 1.063692 0.370228 0.225 Uiso 1 1 calc R U . . .
O21 O 1.0802(4) 0.5817(4) 0.43683(18) 0.0400(14) Uani 1 1 d . . . . .
C22 C 1.0680(5) 0.5233(6) 0.4049(3) 0.038(2) Uani 1 1 d . . . . .
H22 H 1.069352 0.544874 0.373731 0.045 Uiso 1 1 calc R U . . .
N23 N 1.0533(4) 0.4321(5) 0.4131(3) 0.0405(17) Uani 1 1 d . . . . .
C24 C 1.0517(7) 0.3913(7) 0.4580(4) 0.060(3) Uani 1 1 d . . . . .
H24A H 1.042325 0.440993 0.481086 0.090 Uiso 1 1 calc R U . . .
H24B H 1.103194 0.360446 0.464271 0.090 Uiso 1 1 calc R U . . .
H24C H 1.008519 0.344461 0.459675 0.090 Uiso 1 1 calc R U . . .
C25 C 1.0439(7) 0.3684(7) 0.3739(4) 0.074(3) Uani 1 1 d . . . . .
H25A H 0.998936 0.325401 0.379697 0.111 Uiso 1 1 calc R U . . .
H25B H 1.093204 0.331578 0.369708 0.111 Uiso 1 1 calc R U . . .
H25C H 1.033305 0.405336 0.345789 0.111 Uiso 1 1 calc R U . . .
O31 O 0.6074(3) 0.8698(4) 0.2425(2) 0.0407(14) Uani 1 1 d . . . . .
C32 C 0.5644(5) 0.9259(5) 0.2612(3) 0.0367(19) Uani 1 1 d . . . . .
H32 H 0.515842 0.902367 0.274022 0.044 Uiso 1 1 calc R U . . .
N33 N 0.5782(4) 1.0178(4) 0.2658(2) 0.0395(17) Uani 1 1 d . . . . .
C34 C 0.6493(6) 1.0585(7) 0.2477(4) 0.068(3) Uani 1 1 d . . . . .
H34A H 0.672564 1.015949 0.224458 0.102 Uiso 1 1 calc R U . . .
H34B H 0.687947 1.068338 0.272828 0.102 Uiso 1 1 calc R U . . .
H34C H 0.636645 1.119424 0.233194 0.102 Uiso 1 1 calc R U . . .
C35 C 0.5206(7) 1.0820(7) 0.2885(4) 0.073(3) Uani 1 1 d . . . . .
H35A H 0.472055 1.046807 0.296753 0.110 Uiso 1 1 calc R U . . .
H35B H 0.506691 1.133457 0.267173 0.110 Uiso 1 1 calc R U . . .
H35C H 0.544816 1.108526 0.316591 0.110 Uiso 1 1 calc R U . . .
O41 O 0.5678(3) 0.5749(4) 0.2510(2) 0.0391(13) Uani 1 1 d . . . . .
C42 C 0.6133(5) 0.5143(6) 0.2430(3) 0.0373(19) Uani 1 1 d . . . . .
H42 H 0.658159 0.530733 0.224331 0.045 Uiso 1 1 calc R U . . .
N43 N 0.6092(5) 0.4247(5) 0.2572(3) 0.0440(18) Uani 1 1 d . . . . .
C44 C 0.6675(6) 0.3538(7) 0.2429(4) 0.066(3) Uani 1 1 d . . . . .
H44A H 0.708709 0.383608 0.223513 0.100 Uiso 1 1 calc R U . . .
H44B H 0.640446 0.304088 0.225140 0.100 Uiso 1 1 calc R U . . .
H44C H 0.692726 0.326048 0.270391 0.100 Uiso 1 1 calc R U . . .
C45 C 0.5454(7) 0.3950(8) 0.2859(4) 0.076(3) Uani 1 1 d . . . . .
H45A H 0.520301 0.450402 0.300346 0.114 Uiso 1 1 calc R U . . .
H45B H 0.566010 0.352847 0.310071 0.114 Uiso 1 1 calc R U . . .
H45C H 0.505485 0.361266 0.267228 0.114 Uiso 1 1 calc R U . . .
O51 O 0.1000(3) 0.8721(4) 0.08979(19) 0.0376(13) Uani 1 1 d . . . . .
C52 C 0.0605(5) 0.9388(6) 0.0736(3) 0.038(2) Uani 1 1 d . . . . .
H52 H 0.006548 0.926747 0.064792 0.046 Uiso 1 1 calc R U . . .
N53 N 0.0889(4) 1.0267(5) 0.0678(2) 0.0400(17) Uani 1 1 d . . . . .
C54 C 0.1698(7) 1.0504(8) 0.0785(5) 0.092(4) Uani 1 1 d . . . . .
H54A H 0.198611 0.993295 0.088283 0.137 Uiso 1 1 calc R U . . .
H54B H 0.170667 1.096945 0.103705 0.137 Uiso 1 1 calc R U . . .
H54C H 0.195763 1.077141 0.051035 0.137 Uiso 1 1 calc R U . . .
C55 C 0.0399(7) 1.0997(6) 0.0479(4) 0.062(3) Uani 1 1 d . . . . .
H55A H 0.058561 1.113542 0.016435 0.093 Uiso 1 1 calc R U . . .
H55B H 0.043763 1.157018 0.066947 0.093 Uiso 1 1 calc R U . . .
H55C H -0.016004 1.078491 0.046870 0.093 Uiso 1 1 calc R U . . .
O61 O 0.0534(3) 0.5829(3) 0.07658(18) 0.0305(12) Uani 1 1 d . . . . .
C62 C 0.1053(5) 0.5239(6) 0.0872(3) 0.0339(18) Uani 1 1 d . . . . .
H62 H 0.150299 0.545296 0.104447 0.041 Uiso 1 1 calc R U . . .
N63 N 0.1020(4) 0.4330(4) 0.0761(2) 0.0396(17) Uani 1 1 d . . . . .
C64 C 0.1631(6) 0.3672(7) 0.0936(4) 0.069(3) Uani 1 1 d . . . . .
H64A H 0.202308 0.402026 0.112258 0.104 Uiso 1 1 calc R U . . .
H64B H 0.190285 0.336858 0.067427 0.104 Uiso 1 1 calc R U . . .
H64C H 0.137304 0.318734 0.112841 0.104 Uiso 1 1 calc R U . . .
C65 C 0.0374(7) 0.3958(7) 0.0484(4) 0.066(3) Uani 1 1 d . . . . .
H65A H 0.004950 0.448106 0.036426 0.100 Uiso 1 1 calc R U . . .
H65B H 0.003822 0.354362 0.067534 0.100 Uiso 1 1 calc R U . . .
H65C H 0.059618 0.359515 0.022449 0.100 Uiso 1 1 calc R U . . .
C1A C 0.8299(4) 0.7349(5) 0.4021(2) 0.0191(14) Uani 1 1 d . . . . .
C2A C 0.7656(4) 0.7315(5) 0.3703(2) 0.0217(15) Uani 1 1 d . . . . .
H2A H 0.776694 0.727306 0.338096 0.026 Uiso 1 1 calc R U . . .
C3A C 0.6883(4) 0.7340(5) 0.3849(2) 0.0179(14) Uani 1 1 d . . . . .
C4A C 0.6707(4) 0.7420(4) 0.4319(2) 0.0177(15) Uani 1 1 d . . . . .
H4A H 0.616528 0.744998 0.441998 0.021 Uiso 1 1 calc R U . . .
C5A C 0.7332(4) 0.7457(4) 0.4642(2) 0.0193(15) Uani 1 1 d . . . . .
C6A C 0.8116(5) 0.7427(4) 0.4495(2) 0.0219(16) Uani 1 1 d . . . . .
H6A H 0.853788 0.745903 0.471626 0.026 Uiso 1 1 calc R U . . .
C7A C 0.9162(4) 0.7322(5) 0.3869(2) 0.0229(15) Uani 1 1 d . . . . .
O8A O 0.9684(3) 0.7341(5) 0.41633(19) 0.0427(16) Uani 1 1 d . . . . .
O9A O 0.9267(3) 0.7245(6) 0.34388(19) 0.0240(15) Uani 1 1 d . . . . .
C10A C 0.6225(4) 0.7285(5) 0.3498(2) 0.0221(15) Uani 1 1 d . . . . .
O11A O 0.6405(3) 0.7183(5) 0.30862(17) 0.0421(15) Uani 1 1 d . . . . .
O12A O 0.5509(4) 0.7382(5) 0.36508(19) 0.0485(18) Uani 1 1 d . . . . .
C13A C 0.7125(4) 0.7545(4) 0.5152(2) 0.0200(16) Uani 1 1 d . . . . .
O14A O 0.7699(4) 0.7402(5) 0.5428(2) 0.0519(19) Uani 1 1 d . . . . .
O15A O 0.6439(3) 0.7745(4) 0.52684(17) 0.0323(13) Uani 1 1 d . . . . .
C1B C 0.3294(4) 0.7228(5) 0.2659(2) 0.0183(14) Uani 1 1 d . . . . .
C2B C 0.3126(4) 0.7244(5) 0.2187(2) 0.0202(14) Uani 1 1 d . . . . .
H2B H 0.354978 0.726302 0.196681 0.024 Uiso 1 1 calc R U . . .
C3B C 0.2330(4) 0.7230(5) 0.2039(2) 0.0188(14) Uani 1 1 d . . . . .
C4B C 0.1703(4) 0.7204(5) 0.2359(2) 0.0179(14) Uani 1 1 d . . . . .
H4B H 0.116225 0.719168 0.225630 0.022 Uiso 1 1 calc R U . . .
C5B C 0.1880(4) 0.7195(5) 0.2831(2) 0.0181(14) Uani 1 1 d . . . . .
C6B C 0.2676(4) 0.7206(5) 0.2981(2) 0.0200(14) Uani 1 1 d . . . . .
H6B H 0.279336 0.719816 0.330291 0.024 Uiso 1 1 calc R U . . .
C7B C 0.4155(4) 0.7247(5) 0.2816(2) 0.0219(15) Uani 1 1 d . . . . .
O8B O 0.4677(3) 0.7424(4) 0.25260(18) 0.0294(12) Uani 1 1 d . . . . .
O9B O 0.4273(3) 0.7102(5) 0.32474(17) 0.0498(17) Uani 1 1 d . . . . .
C10B C 0.2141(4) 0.7251(5) 0.1526(2) 0.0240(15) Uani 1 1 d . . . . .
O11B O 0.1446(3) 0.7066(4) 0.14047(15) 0.0267(11) Uani 1 1 d . . . . .
O12B O 0.2708(4) 0.7445(5) 0.1262(2) 0.0428(16) Uani 1 1 d . . . . .
C13B C 0.1213(4) 0.7173(5) 0.3184(2) 0.0211(14) Uani 1 1 d . . . . .
O14B O 0.1382(3) 0.6987(4) 0.35915(15) 0.0251(11) Uani 1 1 d . . . . .
O15B O 0.0517(4) 0.7350(5) 0.3026(2) 0.0506(18) Uani 1 1 d . . . . .
C1C C 0.7089(4) 0.7230(5) 0.1258(2) 0.0174(14) Uani 1 1 d . . . . .
C2C C 0.7928(4) 0.7303(5) 0.1253(2) 0.0188(14) Uani 1 1 d . . . . .
H2C H 0.821340 0.726267 0.153743 0.023 Uiso 1 1 calc R U . . .
C3C C 0.8342(4) 0.7431(4) 0.0852(2) 0.0164(15) Uani 1 1 d . . . . .
C4C C 0.7925(4) 0.7507(4) 0.0425(2) 0.0174(15) Uani 1 1 d . . . . .
H4C H 0.820768 0.759729 0.014276 0.021 Uiso 1 1 calc R U . . .
C5C C 0.7086(4) 0.7445(4) 0.0430(2) 0.0194(15) Uani 1 1 d . . . . .
C6C C 0.6682(4) 0.7324(4) 0.0830(2) 0.0186(14) Uani 1 1 d . . . . .
H6C H 0.611226 0.730182 0.082529 0.022 Uiso 1 1 calc R U . . .
C7C C 0.6642(4) 0.7138(5) 0.1696(2) 0.0205(14) Uani 1 1 d . . . . .
O8C O 0.7005(3) 0.7018(4) 0.20780(15) 0.0255(11) Uani 1 1 d . . . . .
O9C O 0.5878(3) 0.7213(4) 0.16983(16) 0.0291(12) Uani 1 1 d . . . . .
C10C C 0.9250(4) 0.7453(4) 0.0841(2) 0.0156(15) Uani 1 1 d . . . . .
O11C O 0.9607(3) 0.7383(3) 0.12252(17) 0.0231(11) Uani 1 1 d . . . . .
O12C O 0.9619(3) 0.7522(3) 0.04691(16) 0.0186(11) Uani 1 1 d . . . . .
C13C C 0.6640(4) 0.7533(5) -0.0031(2) 0.0227(16) Uani 1 1 d . . . . .
O14C O 0.5888(3) 0.7421(3) -0.00310(17) 0.0277(12) Uani 1 1 d . . . . .
O15C O 0.7025(3) 0.7713(4) -0.04006(16) 0.0274(11) 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
Co1 O8A 2.053(6) . ?
Co1 O14B 2.061(4) 1_655 ?
Co1 O11 2.075(6) . ?
Co1 O21 2.109(5) . ?
Co1 O15C 2.139(5) 4_676 ?
Co1 O14C 2.158(5) 4_676 ?
Co2 O11A 2.054(5) . ?
Co2 O8B 2.055(5) . ?
Co2 O41 2.106(5) . ?
Co2 O31 2.125(5) . ?
Co2 O9C 2.140(5) . ?
Co2 O8C 2.154(5) . ?
Co3 O11B 2.054(4) . ?
Co3 O51 2.054(5) . ?
Co3 O15A 2.064(5) 4_575 ?
Co3 O61 2.128(5) . ?
Co3 O12C 2.142(5) 1_455 ?
Co3 O11C 2.142(5) 1_455 ?
O11 C12 1.142(11) . ?
C12 N13 1.336(12) . ?
C12 H12 0.9500 . ?
N13 C15 1.442(16) . ?
N13 C14 1.458(17) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
O21 C22 1.252(9) . ?
C22 N23 1.334(10) . ?
C22 H22 0.9500 . ?
N23 C24 1.417(12) . ?
N23 C25 1.454(12) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
O31 C32 1.197(9) . ?
C32 N33 1.326(9) . ?
C32 H32 0.9500 . ?
N33 C34 1.418(12) . ?
N33 C35 1.474(12) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
O41 C42 1.167(9) . ?
C42 N43 1.333(10) . ?
C42 H42 0.9500 . ?
N43 C45 1.413(13) . ?
N43 C44 1.456(12) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
O51 C52 1.241(9) . ?
C52 N53 1.340(10) . ?
C52 H52 0.9500 . ?
N53 C54 1.424(13) . ?
N53 C55 1.436(12) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
O61 C62 1.240(9) . ?
C62 N63 1.325(10) . ?
C62 H62 0.9500 . ?
N63 C65 1.441(12) . ?
N63 C64 1.469(10) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C1A C6A 1.406(10) . ?
C1A C2A 1.412(9) . ?
C1A C7A 1.506(10) . ?
C2A C3A 1.355(10) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.393(9) . ?
C3A C10A 1.496(9) . ?
C4A C5A 1.399(10) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.375(11) . ?
C5A C13A 1.517(10) . ?
C6A H6A 0.9500 . ?
C7A O8A 1.217(9) . ?
C7A O9A 1.257(9) . ?
C10A O11A 1.233(8) . ?
C10A O12A 1.280(9) . ?
C13A O15A 1.225(9) . ?
C13A O14A 1.261(9) . ?
C1B C6B 1.387(9) . ?
C1B C2B 1.392(9) . ?
C1B C7B 1.505(9) . ?
C2B C3B 1.395(9) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.393(9) . ?
C3B C10B 1.514(9) . ?
C4B C5B 1.393(9) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.396(9) . ?
C5B C13B 1.510(9) . ?
C6B H6B 0.9500 . ?
C7B O8B 1.233(9) . ?
C7B O9B 1.277(8) . ?
C10B O11B 1.239(8) . ?
C10B O12B 1.243(9) . ?
C13B O14B 1.236(8) . ?
C13B O15B 1.272(9) . ?
C1C C2C 1.402(10) . ?
C1C C6C 1.415(9) . ?
C1C C7C 1.473(9) . ?
C2C C3C 1.361(10) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.417(9) . ?
C3C C10C 1.514(10) . ?
C4C C5C 1.402(10) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.348(10) . ?
C5C C13C 1.528(10) . ?
C6C H6C 0.9500 . ?
C7C O8C 1.270(8) . ?
C7C O9C 1.279(8) . ?
C10C O12C 1.240(8) . ?
C10C O11C 1.263(8) . ?
C13C O14C 1.262(9) . ?
C13C O15C 1.271(9) . ?

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
O8A Co1 O14B 107.4(2) . 1_655 ?
O8A Co1 O11 87.5(3) . . ?
O14B Co1 O11 88.0(2) 1_655 . ?
O8A Co1 O21 88.7(2) . . ?
O14B Co1 O21 90.0(2) 1_655 . ?
O11 Co1 O21 175.0(2) . . ?
O8A Co1 O15C 156.3(2) . 4_676 ?
O14B Co1 O15C 96.26(19) 1_655 4_676 ?
O11 Co1 O15C 95.4(2) . 4_676 ?
O21 Co1 O15C 89.4(2) . 4_676 ?
O8A Co1 O14C 94.4(2) . 4_676 ?
O14B Co1 O14C 158.2(2) 1_655 4_676 ?
O11 Co1 O14C 92.8(2) . 4_676 ?
O21 Co1 O14C 90.8(2) . 4_676 ?
O15C Co1 O14C 61.99(19) 4_676 4_676 ?
O11A Co2 O8B 107.9(2) . . ?
O11A Co2 O41 87.9(2) . . ?
O8B Co2 O41 88.2(2) . . ?
O11A Co2 O31 88.6(2) . . ?
O8B Co2 O31 90.1(2) . . ?
O41 Co2 O31 175.5(2) . . ?
O11A Co2 O9C 155.6(2) . . ?
O8B Co2 O9C 96.4(2) . . ?
O41 Co2 O9C 95.5(2) . . ?
O31 Co2 O9C 88.8(2) . . ?
O11A Co2 O8C 94.22(19) . . ?
O8B Co2 O8C 157.89(19) . . ?
O41 Co2 O8C 93.8(2) . . ?
O31 Co2 O8C 89.4(2) . . ?
O9C Co2 O8C 61.44(18) . . ?
O11B Co3 O51 88.1(2) . . ?
O11B Co3 O15A 106.0(2) . 4_575 ?
O51 Co3 O15A 87.6(2) . 4_575 ?
O11B Co3 O61 90.13(19) . . ?
O51 Co3 O61 174.1(2) . . ?
O15A Co3 O61 87.4(2) 4_575 . ?
O11B Co3 O12C 158.34(19) . 1_455 ?
O51 Co3 O12C 95.81(19) . 1_455 ?
O15A Co3 O12C 95.46(19) 4_575 1_455 ?
O61 Co3 O12C 87.89(17) . 1_455 ?
O11B Co3 O11C 96.94(19) . 1_455 ?
O51 Co3 O11C 96.8(2) . 1_455 ?
O15A Co3 O11C 156.8(2) 4_575 1_455 ?
O61 Co3 O11C 89.01(19) . 1_455 ?
O12C Co3 O11C 61.47(18) 1_455 1_455 ?
C12 O11 Co1 129.6(7) . . ?
O11 C12 N13 131.2(12) . . ?
O11 C12 H12 114.4 . . ?
N13 C12 H12 114.4 . . ?
C12 N13 C15 120.7(12) . . ?
C12 N13 C14 124.8(12) . . ?
C15 N13 C14 114.2(12) . . ?
N13 C14 H14A 109.5 . . ?
N13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N13 C15 H15A 109.5 . . ?
N13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C22 O21 Co1 121.7(5) . . ?
O21 C22 N23 122.5(7) . . ?
O21 C22 H22 118.8 . . ?
N23 C22 H22 118.8 . . ?
C22 N23 C24 123.9(8) . . ?
C22 N23 C25 118.7(8) . . ?
C24 N23 C25 117.2(8) . . ?
N23 C24 H24A 109.5 . . ?
N23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N23 C25 H25A 109.5 . . ?
N23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C32 O31 Co2 124.0(6) . . ?
O31 C32 N33 126.2(8) . . ?
O31 C32 H32 116.9 . . ?
N33 C32 H32 116.9 . . ?
C32 N33 C34 120.4(8) . . ?
C32 N33 C35 122.3(8) . . ?
C34 N33 C35 117.3(7) . . ?
N33 C34 H34A 109.5 . . ?
N33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N33 C35 H35A 109.5 . . ?
N33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C42 O41 Co2 126.3(6) . . ?
O41 C42 N43 127.0(9) . . ?
O41 C42 H42 116.5 . . ?
N43 C42 H42 116.5 . . ?
C42 N43 C45 120.1(8) . . ?
C42 N43 C44 122.2(8) . . ?
C45 N43 C44 117.7(8) . . ?
N43 C44 H44A 109.5 . . ?
N43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N43 C45 H45A 109.5 . . ?
N43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C52 O51 Co3 125.8(5) . . ?
O51 C52 N53 124.3(8) . . ?
O51 C52 H52 117.8 . . ?
N53 C52 H52 117.8 . . ?
C52 N53 C54 121.7(8) . . ?
C52 N53 C55 121.0(8) . . ?
C54 N53 C55 117.1(8) . . ?
N53 C54 H54A 109.5 . . ?
N53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N53 C55 H55A 109.5 . . ?
N53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C62 O61 Co3 122.6(5) . . ?
O61 C62 N63 124.3(7) . . ?
O61 C62 H62 117.9 . . ?
N63 C62 H62 117.9 . . ?
C62 N63 C65 121.3(7) . . ?
C62 N63 C64 120.2(7) . . ?
C65 N63 C64 118.5(7) . . ?
N63 C64 H64A 109.5 . . ?
N63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
N63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N63 C65 H65A 109.5 . . ?
N63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C6A C1A C2A 118.0(6) . . ?
C6A C1A C7A 119.5(6) . . ?
C2A C1A C7A 122.4(6) . . ?
C3A C2A C1A 121.4(6) . . ?
C3A C2A H2A 119.3 . . ?
C1A C2A H2A 119.3 . . ?
C2A C3A C4A 120.3(6) . . ?
C2A C3A C10A 119.1(6) . . ?
C4A C3A C10A 120.6(6) . . ?
C3A C4A C5A 119.6(6) . . ?
C3A C4A H4A 120.2 . . ?
C5A C4A H4A 120.2 . . ?
C6A C5A C4A 120.2(6) . . ?
C6A C5A C13A 121.1(6) . . ?
C4A C5A C13A 118.7(6) . . ?
C5A C6A C1A 120.5(7) . . ?
C5A C6A H6A 119.8 . . ?
C1A C6A H6A 119.8 . . ?
O8A C7A O9A 126.3(7) . . ?
O8A C7A C1A 118.6(7) . . ?
O9A C7A C1A 115.0(6) . . ?
C7A O8A Co1 141.3(5) . . ?
O11A C10A O12A 124.9(6) . . ?
O11A C10A C3A 118.6(6) . . ?
O12A C10A C3A 116.4(6) . . ?
C10A O11A Co2 140.2(5) . . ?
O15A C13A O14A 124.9(7) . . ?
O15A C13A C5A 119.7(6) . . ?
O14A C13A C5A 115.3(6) . . ?
C13A O15A Co3 139.6(5) . 4_676 ?
C6B C1B C2B 120.3(6) . . ?
C6B C1B C7B 120.6(6) . . ?
C2B C1B C7B 119.1(6) . . ?
C1B C2B C3B 119.4(6) . . ?
C1B C2B H2B 120.3 . . ?
C3B C2B H2B 120.3 . . ?
C4B C3B C2B 120.8(6) . . ?
C4B C3B C10B 119.5(6) . . ?
C2B C3B C10B 119.7(6) . . ?
C5B C4B C3B 119.2(6) . . ?
C5B C4B H4B 120.4 . . ?
C3B C4B H4B 120.4 . . ?
C4B C5B C6B 120.3(6) . . ?
C4B C5B C13B 120.3(6) . . ?
C6B C5B C13B 119.4(5) . . ?
C1B C6B C5B 120.0(6) . . ?
C1B C6B H6B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
O8B C7B O9B 125.8(6) . . ?
O8B C7B C1B 118.3(6) . . ?
O9B C7B C1B 115.9(6) . . ?
C7B O8B Co2 138.2(5) . . ?
O11B C10B O12B 125.8(6) . . ?
O11B C10B C3B 117.8(6) . . ?
O12B C10B C3B 116.4(6) . . ?
C10B O11B Co3 138.1(5) . . ?
O14B C13B O15B 126.3(6) . . ?
O14B C13B C5B 118.5(6) . . ?
O15B C13B C5B 115.2(6) . . ?
C13B O14B Co1 136.6(5) . 1_455 ?
C2C C1C C6C 117.7(6) . . ?
C2C C1C C7C 121.3(6) . . ?
C6C C1C C7C 120.8(6) . . ?
C3C C2C C1C 121.6(6) . . ?
C3C C2C H2C 119.2 . . ?
C1C C2C H2C 119.2 . . ?
C2C C3C C4C 120.0(6) . . ?
C2C C3C C10C 121.8(6) . . ?
C4C C3C C10C 118.2(6) . . ?
C5C C4C C3C 118.5(6) . . ?
C5C C4C H4C 120.7 . . ?
C3C C4C H4C 120.7 . . ?
C6C C5C C4C 121.0(7) . . ?
C6C C5C C13C 120.7(7) . . ?
C4C C5C C13C 118.3(6) . . ?
C5C C6C C1C 121.2(7) . . ?
C5C C6C H6C 119.4 . . ?
C1C C6C H6C 119.4 . . ?
O8C C7C O9C 118.8(6) . . ?
O8C C7C C1C 121.0(6) . . ?
O9C C7C C1C 120.1(6) . . ?
C7C O8C Co2 89.5(4) . . ?
C7C O9C Co2 89.9(4) . . ?
O12C C10C O11C 122.1(7) . . ?
O12C C10C C3C 121.0(6) . . ?
O11C C10C C3C 116.9(6) . . ?
O12C C10C Co3 61.2(4) . 1_655 ?
O11C C10C Co3 61.1(4) . 1_655 ?
C3C C10C Co3 173.9(4) . 1_655 ?
C10C O11C Co3 87.8(4) . 1_655 ?
C10C O12C Co3 88.4(4) . 1_655 ?
O14C C13C O15C 121.7(6) . . ?
O14C C13C C5C 118.3(6) . . ?
O15C C13C C5C 120.0(6) . . ?
O14C C13C Co1 61.3(4) . 4_575 ?
O15C C13C Co1 60.4(4) . 4_575 ?
C5C C13C Co1 178.3(5) . 4_575 ?
C13C O14C Co1 87.8(4) . 4_575 ?
C13C O15C Co1 88.4(4) . 4_575 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O11 C12 N13 -160.4(9) . . . . ?
O11 C12 N13 C15 10(2) . . . . ?
O11 C12 N13 C14 -177.7(14) . . . . ?
Co1 O21 C22 N23 -173.2(6) . . . . ?
O21 C22 N23 C24 -1.5(14) . . . . ?
O21 C22 N23 C25 -177.0(9) . . . . ?
Co2 O31 C32 N33 171.7(6) . . . . ?
O31 C32 N33 C34 0.1(14) . . . . ?
O31 C32 N33 C35 178.4(9) . . . . ?
Co2 O41 C42 N43 162.7(6) . . . . ?
O41 C42 N43 C45 -1.4(14) . . . . ?
O41 C42 N43 C44 176.7(9) . . . . ?
Co3 O51 C52 N53 -163.6(6) . . . . ?
O51 C52 N53 C54 2.3(14) . . . . ?
O51 C52 N53 C55 178.7(8) . . . . ?
Co3 O61 C62 N63 -168.9(6) . . . . ?
O61 C62 N63 C65 2.6(13) . . . . ?
O61 C62 N63 C64 -174.9(9) . . . . ?
C6A C1A C2A C3A -1.1(10) . . . . ?
C7A C1A C2A C3A -180.0(6) . . . . ?
C1A C2A C3A C4A 1.3(10) . . . . ?
C1A C2A C3A C10A -179.0(6) . . . . ?
C2A C3A C4A C5A -1.2(10) . . . . ?
C10A C3A C4A C5A 179.1(6) . . . . ?
C3A C4A C5A C6A 0.9(9) . . . . ?
C3A C4A C5A C13A 180.0(6) . . . . ?
C4A C5A C6A C1A -0.7(9) . . . . ?
C13A C5A C6A C1A -179.8(6) . . . . ?
C2A C1A C6A C5A 0.8(9) . . . . ?
C7A C1A C6A C5A 179.7(6) . . . . ?
C6A C1A C7A O8A 2.1(10) . . . . ?
C2A C1A C7A O8A -179.0(7) . . . . ?
C6A C1A C7A O9A 179.6(7) . . . . ?
C2A C1A C7A O9A -1.6(10) . . . . ?
O9A C7A O8A Co1 -0.4(15) . . . . ?
C1A C7A O8A Co1 176.8(6) . . . . ?
C2A C3A C10A O11A 2.7(10) . . . . ?
C4A C3A C10A O11A -177.6(7) . . . . ?
C2A C3A C10A O12A -175.1(7) . . . . ?
C4A C3A C10A O12A 4.6(10) . . . . ?
O12A C10A O11A Co2 7.1(14) . . . . ?
C3A C10A O11A Co2 -170.4(6) . . . . ?
C6A C5A C13A O15A 166.5(6) . . . . ?
C4A C5A C13A O15A -12.6(9) . . . . ?
C6A C5A C13A O14A -13.3(9) . . . . ?
C4A C5A C13A O14A 167.6(6) . . . . ?
O14A C13A O15A Co3 -17.9(12) . . . 4_676 ?
C5A C13A O15A Co3 162.3(5) . . . 4_676 ?
C6B C1B C2B C3B -0.4(10) . . . . ?
C7B C1B C2B C3B -179.8(6) . . . . ?
C1B C2B C3B C4B 0.1(10) . . . . ?
C1B C2B C3B C10B 179.7(6) . . . . ?
C2B C3B C4B C5B 0.3(10) . . . . ?
C10B C3B C4B C5B -179.3(6) . . . . ?
C3B C4B C5B C6B -0.5(10) . . . . ?
C3B C4B C5B C13B 179.6(6) . . . . ?
C2B C1B C6B C5B 0.2(10) . . . . ?
C7B C1B C6B C5B 179.6(6) . . . . ?
C4B C5B C6B C1B 0.2(10) . . . . ?
C13B C5B C6B C1B -179.9(6) . . . . ?
C6B C1B C7B O8B -168.1(7) . . . . ?
C2B C1B C7B O8B 11.2(10) . . . . ?
C6B C1B C7B O9B 9.8(10) . . . . ?
C2B C1B C7B O9B -170.8(7) . . . . ?
O9B C7B O8B Co2 24.2(13) . . . . ?
C1B C7B O8B Co2 -158.1(5) . . . . ?
C4B C3B C10B O11B -13.3(10) . . . . ?
C2B C3B C10B O11B 167.1(6) . . . . ?
C4B C3B C10B O12B 167.5(7) . . . . ?
C2B C3B C10B O12B -12.1(10) . . . . ?
O12B C10B O11B Co3 -23.0(13) . . . . ?
C3B C10B O11B Co3 157.9(5) . . . . ?
C4B C5B C13B O14B 166.6(6) . . . . ?
C6B C5B C13B O14B -13.3(10) . . . . ?
C4B C5B C13B O15B -13.3(10) . . . . ?
C6B C5B C13B O15B 166.8(7) . . . . ?
O15B C13B O14B Co1 -26.5(12) . . . 1_455 ?
C5B C13B O14B Co1 153.6(5) . . . 1_455 ?
C6C C1C C2C C3C -2.0(9) . . . . ?
C7C C1C C2C C3C -177.0(6) . . . . ?
C1C C2C C3C C4C 0.9(9) . . . . ?
C1C C2C C3C C10C -176.4(5) . . . . ?
C2C C3C C4C C5C -0.1(9) . . . . ?
C10C C3C C4C C5C 177.3(5) . . . . ?
C3C C4C C5C C6C 0.5(9) . . . . ?
C3C C4C C5C C13C 179.7(5) . . . . ?
C4C C5C C6C C1C -1.7(10) . . . . ?
C13C C5C C6C C1C 179.2(6) . . . . ?
C2C C1C C6C C5C 2.4(9) . . . . ?
C7C C1C C6C C5C 177.4(6) . . . . ?
C2C C1C C7C O8C -7.8(10) . . . . ?
C6C C1C C7C O8C 177.4(6) . . . . ?
C2C C1C C7C O9C 169.6(6) . . . . ?
C6C C1C C7C O9C -5.2(10) . . . . ?
O9C C7C O8C Co2 -6.0(6) . . . . ?
C1C C7C O8C Co2 171.4(5) . . . . ?
O8C C7C O9C Co2 6.1(6) . . . . ?
C1C C7C O9C Co2 -171.4(5) . . . . ?
C2C C3C C10C O12C 176.3(5) . . . . ?
C4C C3C C10C O12C -1.1(8) . . . . ?
C2C C3C C10C O11C -2.5(8) . . . . ?
C4C C3C C10C O11C -179.9(5) . . . . ?
C3C C10C O11C Co3 173.5(4) . . . 1_655 ?
O11C C10C O12C Co3 5.4(5) . . . 1_655 ?
C3C C10C O12C Co3 -173.4(5) . . . 1_655 ?
C6C C5C C13C O14C -5.1(9) . . . . ?
C4C C5C C13C O14C 175.8(6) . . . . ?
C6C C5C C13C O15C 175.1(6) . . . . ?
C4C C5C C13C O15C -4.0(9) . . . . ?
C5C C13C O14C Co1 178.1(5) . . . 4_575 ?
O14C C13C O15C Co1 2.1(7) . . . 4_575 ?
C5C C13C O15C Co1 -178.1(5) . . . 4_575 ?

_refine_diff_density_max         1.316
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.120

# start Validation Reply Form
_vrf_PLAT220_sz1rv_sq            
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PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        9.9 Ratio 
RESPONSE: Some atoms may be disordered, but no suitable model could be found.
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# end Validation Reply Form



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMF'
