# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# 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_complex_1
_database_code_depnum_ccdc_archive 'CCDC 2064791'
loop_
_audit_author_name
_audit_author_address
'Mousumi Biswas'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2021-04-03 deposited with the CCDC.	2021-04-13 downloaded from the CCDC.
;
_audit_creation_date             2021-03-23
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H50 Co Gd N3 O12, 3(C H4 O)'
_chemical_formula_sum            'C33 H62 Co Gd N3 O15'
_chemical_formula_weight         957.03
_chemical_absolute_configuration ?
_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'
Gd Gd -0.1653 3.9035 '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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   22.46(3)
_cell_length_b                   10.229(15)
_cell_length_c                   18.36(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4219(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    153.15
_cell_measurement_theta_max      25.992
_cell_measurement_theta_min      2.205
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.017
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            53366
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.218
_diffrn_reflns_theta_min         1.813
_diffrn_ambient_temperature      153.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.906
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.963
_reflns_number_gt                8473
_reflns_number_total             9228
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details 
;
 Flack x determined using 3500 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.004(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         9228
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.073
_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)+(0.0098P)²+11.9432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0785
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H12 of O12, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H14 of O14, H13 of O13, H15 of O15
2. Uiso/Uaniso restraints and constraints
Uanis(N2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 O12(H12), C7(H7), C3(H3), C5(H5), C4(H4), N2(H2)
3.b X=CH2 refined with riding coordinates:
 N3(H3A,H3B)
3.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C12(H12A,H12B,H12C), C30(H30A,H30B,H30C), C18(H18A,H18B,
 H18C), C32(H32A,H32B,H32C), C22(H22A,H22B,H22C), C9(H9A,H9B,H9C), C24(H24A,
 H24B,H24C), C13(H13A,H13B,H13C), C23(H23A,H23B,H23C), C33(H33A,H33B,H33C),
 C19(H19A,H19B,H19C), C14(H14A,H14B,H14C), C31(H31A,H31B,H31C), C28(H28A,H28B,
 H28C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C)
3.d Idealised tetrahedral OH refined as rotating group:
 O14(H14), O15(H15), O13(H13)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.52692(2) 0.25827(3) 0.47575(3) 0.01119(8) Uani 1 1 d . . . . .
Co1 Co 0.56742(4) 0.57175(8) 0.41523(5) 0.01106(18) Uani 1 1 d . . . . .
O12 O 0.6529(2) 0.5967(5) 0.4568(3) 0.0204(12) Uani 1 1 d . . . . .
H12 H 0.667068 0.525844 0.483328 0.024 Uiso 1 1 calc R U . . .
O1 O 0.5329(2) 0.4814(5) 0.5045(3) 0.0141(10) Uani 1 1 d . . . . .
O3 O 0.5015(2) 0.3252(5) 0.6062(3) 0.0172(11) Uani 1 1 d . . . . .
O7 O 0.5919(2) 0.1696(5) 0.3791(3) 0.0148(11) Uani 1 1 d . . . . .
O14 O 0.3221(3) 0.1397(6) 0.6978(3) 0.0264(13) Uani 1 1 d . . . . .
H14 H 0.328504 0.185870 0.662108 0.040 Uiso 1 1 calc R U . . .
O2 O 0.5917(2) 0.7038(4) 0.3319(3) 0.0146(10) Uani 1 1 d . . . . .
O8 O 0.6214(2) 0.2322(5) 0.5398(3) 0.0180(11) Uani 1 1 d . . . . .
O6 O 0.5963(2) 0.3790(5) 0.3975(3) 0.0173(11) Uani 1 1 d . . . . .
O5 O 0.4909(2) 0.5473(5) 0.3575(3) 0.0157(11) Uani 1 1 d . . . . .
O15 O 0.6989(3) 0.4301(6) 0.5480(3) 0.0279(13) Uani 1 1 d . . . . .
H15 H 0.685655 0.355395 0.549419 0.042 Uiso 1 1 calc R U . . .
O13 O 0.3337(3) 0.2916(6) 0.5795(3) 0.0344(15) Uani 1 1 d . . . . .
H13 H 0.360063 0.261276 0.553663 0.052 Uiso 1 1 calc R U . . .
C7 C 0.5205(3) 0.7724(7) 0.5208(4) 0.0153(16) Uani 1 1 d . . . . .
H7 H 0.513019 0.859256 0.532510 0.018 Uiso 1 1 calc R U . . .
C25 C 0.6081(3) 0.1241(8) 0.5647(4) 0.0148(16) Uani 1 1 d . . . . .
O10 O 0.4763(2) 0.0660(5) 0.4285(3) 0.0158(11) Uani 1 1 d . . . . .
C1 C 0.5137(3) 0.5385(7) 0.5646(4) 0.0115(14) Uani 1 1 d . . . . .
O9 O 0.5586(2) 0.0731(5) 0.5500(3) 0.0168(11) Uani 1 1 d . . . . .
C11 C 0.3930(3) 0.4704(7) 0.3279(4) 0.0179(15) Uani 1 1 d . . . . .
O11 O 0.4271(2) 0.1798(5) 0.5084(3) 0.0181(11) Uani 1 1 d . . . . .
C6 C 0.5081(3) 0.6733(7) 0.5756(4) 0.0152(15) Uani 1 1 d . . . . .
C21 C 0.3760(3) -0.0046(8) 0.4558(4) 0.0234(19) Uani 1 1 d . . . . .
C26 C 0.6513(3) 0.0514(7) 0.6137(4) 0.0189(16) Uani 1 1 d . . . . .
C20 C 0.4296(3) 0.0841(7) 0.4639(4) 0.0157(15) Uani 1 1 d . . . . .
N1 N 0.5411(3) 0.7468(5) 0.4572(3) 0.0118(14) Uani 1 1 d . . . . .
C10 C 0.4555(3) 0.4534(7) 0.3589(4) 0.0171(15) Uani 1 1 d . . . . .
O4 O 0.4668(2) 0.3451(5) 0.3872(3) 0.0198(11) Uani 1 1 d . . . . .
C17 C 0.6804(4) 0.4250(8) 0.2910(5) 0.0265(19) Uani 1 1 d . . . . .
H17A H 0.646165 0.448778 0.262601 0.040 Uiso 1 1 calc R U . . .
H17B H 0.715295 0.427957 0.260859 0.040 Uiso 1 1 calc R U . . .
H17C H 0.684810 0.485059 0.330768 0.040 Uiso 1 1 calc R U . . .
C16 C 0.6723(3) 0.2870(7) 0.3207(4) 0.0180(15) Uani 1 1 d . . . . .
C12 C 0.3876(4) 0.5972(7) 0.2855(4) 0.0221(17) Uani 1 1 d . . . . .
H12A H 0.408213 0.588816 0.239908 0.033 Uiso 1 1 calc R U . . .
H12B H 0.404872 0.667176 0.313174 0.033 Uiso 1 1 calc R U . . .
H12C H 0.346361 0.615704 0.276514 0.033 Uiso 1 1 calc R U . . .
C30 C 0.6933(4) 0.7023(8) 0.4517(5) 0.031(2) Uani 1 1 d . . . . .
H30A H 0.716829 0.693308 0.408342 0.047 Uiso 1 1 calc R U . . .
H30B H 0.719004 0.702351 0.493537 0.047 Uiso 1 1 calc R U . . .
H30C H 0.671605 0.783092 0.449900 0.047 Uiso 1 1 calc R U . . .
C2 C 0.4968(3) 0.4565(7) 0.6222(4) 0.0134(14) Uani 1 1 d . . . . .
C18 C 0.6711(5) 0.1901(9) 0.2596(5) 0.042(3) Uani 1 1 d . . . . .
H18A H 0.677518 0.103807 0.278700 0.063 Uiso 1 1 calc R U . . .
H18B H 0.701992 0.210665 0.225320 0.063 Uiso 1 1 calc R U . . .
H18C H 0.633161 0.193495 0.235704 0.063 Uiso 1 1 calc R U . . .
C32 C 0.2790(4) 0.1988(9) 0.7416(5) 0.034(2) Uani 1 1 d . . . . .
H32A H 0.272270 0.145837 0.784003 0.051 Uiso 1 1 calc R U . . .
H32B H 0.242597 0.207304 0.714721 0.051 Uiso 1 1 calc R U . . .
H32C H 0.292641 0.283726 0.756305 0.051 Uiso 1 1 calc R U . . .
C15 C 0.6164(3) 0.2763(7) 0.3671(4) 0.0157(15) Uani 1 1 d . . . . .
C8 C 0.5767(3) 0.8177(7) 0.3466(4) 0.0131(14) Uani 1 1 d . . . . .
C3 C 0.4785(3) 0.5031(7) 0.6887(4) 0.0183(15) Uani 1 1 d . . . . .
H3 H 0.469193 0.446006 0.726398 0.022 Uiso 1 1 calc R U . . .
C5 C 0.4881(3) 0.7214(8) 0.6426(4) 0.0201(16) Uani 1 1 d . . . . .
H5 H 0.484210 0.811083 0.649228 0.024 Uiso 1 1 calc R U . . .
C22 C 0.3230(3) 0.0751(8) 0.4327(5) 0.032(2) Uani 1 1 d . . . . .
H22A H 0.331867 0.119434 0.387898 0.048 Uiso 1 1 calc R U . . .
H22B H 0.313888 0.138207 0.469736 0.048 Uiso 1 1 calc R U . . .
H22C H 0.289410 0.018449 0.425672 0.048 Uiso 1 1 calc R U . . .
C9 C 0.4801(4) 0.2374(7) 0.6612(4) 0.0228(17) Uani 1 1 d . . . . .
H9A H 0.504384 0.245283 0.704018 0.034 Uiso 1 1 calc R U . . .
H9B H 0.481962 0.149284 0.643378 0.034 Uiso 1 1 calc R U . . .
H9C H 0.439646 0.258913 0.673036 0.034 Uiso 1 1 calc R U . . .
C24 C 0.3897(4) -0.1107(9) 0.4004(5) 0.039(3) Uani 1 1 d . . . . .
H24A H 0.397081 -0.071511 0.353740 0.059 Uiso 1 1 calc R U . . .
H24B H 0.356417 -0.169191 0.396797 0.059 Uiso 1 1 calc R U . . .
H24C H 0.424326 -0.158591 0.415592 0.059 Uiso 1 1 calc R U . . .
C13 C 0.3523(4) 0.4762(9) 0.3942(5) 0.031(2) Uani 1 1 d . . . . .
H13A H 0.311556 0.481190 0.378512 0.046 Uiso 1 1 calc R U . . .
H13B H 0.361787 0.551951 0.422780 0.046 Uiso 1 1 calc R U . . .
H13C H 0.357765 0.398957 0.423183 0.046 Uiso 1 1 calc R U . . .
C23 C 0.3647(4) -0.0682(9) 0.5304(6) 0.038(2) Uani 1 1 d . . . . .
H23A H 0.329403 -0.120971 0.527952 0.057 Uiso 1 1 calc R U . . .
H23B H 0.359496 -0.001247 0.566495 0.057 Uiso 1 1 calc R U . . .
H23C H 0.398054 -0.122025 0.543321 0.057 Uiso 1 1 calc R U . . .
C33 C 0.6853(5) 0.4959(11) 0.6150(5) 0.046(3) Uani 1 1 d . . . . .
H33A H 0.703133 0.449412 0.654866 0.069 Uiso 1 1 calc R U . . .
H33B H 0.642971 0.499007 0.621556 0.069 Uiso 1 1 calc R U . . .
H33C H 0.700885 0.583255 0.613368 0.069 Uiso 1 1 calc R U . . .
C19 C 0.7231(4) 0.2555(10) 0.3719(6) 0.044(3) Uani 1 1 d . . . . .
H19A H 0.723941 0.318501 0.410652 0.066 Uiso 1 1 calc R U . . .
H19B H 0.760010 0.258385 0.345679 0.066 Uiso 1 1 calc R U . . .
H19C H 0.717445 0.169676 0.391895 0.066 Uiso 1 1 calc R U . . .
C14 C 0.3769(4) 0.3553(8) 0.2809(5) 0.031(2) Uani 1 1 d . . . . .
H14A H 0.335152 0.358137 0.269711 0.046 Uiso 1 1 calc R U . . .
H14B H 0.385759 0.275739 0.306449 0.046 Uiso 1 1 calc R U . . .
H14C H 0.399465 0.358441 0.236548 0.046 Uiso 1 1 calc R U . . .
C31 C 0.3416(5) 0.4294(10) 0.5861(5) 0.044(3) Uani 1 1 d . . . . .
H31A H 0.334440 0.455357 0.635605 0.065 Uiso 1 1 calc R U . . .
H31B H 0.314119 0.473535 0.554549 0.065 Uiso 1 1 calc R U . . .
H31C H 0.381608 0.452020 0.572699 0.065 Uiso 1 1 calc R U . . .
C4 C 0.4742(4) 0.6382(8) 0.6984(4) 0.0210(16) Uani 1 1 d . . . . .
H4 H 0.461794 0.671798 0.743012 0.025 Uiso 1 1 calc R U . . .
C28 C 0.6302(6) -0.0858(13) 0.6305(9) 0.090(6) Uani 1 1 d . . . . .
H28A H 0.626462 -0.134269 0.585945 0.135 Uiso 1 1 calc R U . . .
H28B H 0.592175 -0.081847 0.654341 0.135 Uiso 1 1 calc R U . . .
H28C H 0.658416 -0.128224 0.661780 0.135 Uiso 1 1 calc R U . . .
C27 C 0.6552(6) 0.1238(14) 0.6840(6) 0.075(4) Uani 1 1 d . . . . .
H27A H 0.688721 0.092533 0.711337 0.112 Uiso 1 1 calc R U . . .
H27B H 0.619383 0.109976 0.711457 0.112 Uiso 1 1 calc R U . . .
H27C H 0.659966 0.215430 0.674400 0.112 Uiso 1 1 calc R U . . .
C29 C 0.7112(5) 0.0478(14) 0.5785(7) 0.070(4) Uani 1 1 d . . . . .
H29A H 0.708603 0.001849 0.533028 0.104 Uiso 1 1 calc R U . . .
H29B H 0.738865 0.003824 0.609962 0.104 Uiso 1 1 calc R U . . .
H29C H 0.724733 0.135504 0.569850 0.104 Uiso 1 1 calc R U . . .
N3 N 0.5849(3) 0.9158(6) 0.2999(3) 0.0168(13) Uani 1 1 d . . . . .
H3A H 0.600963 0.901227 0.258122 0.020 Uiso 1 1 calc R U . . .
H3B H 0.574086 0.993758 0.311443 0.020 Uiso 1 1 calc R U . . .
N2 N 0.5511(2) 0.8474(5) 0.4109(3) 0.0138(12) Uani 1 1 d . U . . .
H2 H 0.541618 0.926438 0.421881 0.017 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O1 2.347(6) . ?
Gd1 O3 2.556(6) . ?
Gd1 O7 2.470(5) . ?
Gd1 O8 2.441(6) . ?
Gd1 O6 2.453(5) . ?
Gd1 O10 2.432(5) . ?
Gd1 O9 2.440(5) . ?
Gd1 O11 2.456(6) . ?
Gd1 O4 2.293(5) . ?
Co1 O12 2.082(5) . ?
Co1 O1 2.036(5) . ?
Co1 O2 2.113(5) . ?
Co1 O6 2.101(6) . ?
Co1 O5 2.035(5) . ?
Co1 N1 2.038(6) . ?
O12 H12 0.9300 . ?
O12 C30 1.414(9) . ?
O1 C1 1.320(8) . ?
O3 C2 1.379(9) . ?
O3 C9 1.434(8) . ?
O7 C15 1.243(9) . ?
O14 H14 0.8200 . ?
O14 C32 1.396(10) . ?
O2 C8 1.242(8) . ?
O8 C25 1.234(9) . ?
O6 C15 1.273(8) . ?
O5 C10 1.247(9) . ?
O15 H15 0.8200 . ?
O15 C33 1.435(11) . ?
O13 H13 0.8200 . ?
O13 C31 1.426(12) . ?
C7 H7 0.9300 . ?
C7 C6 1.455(10) . ?
C7 N1 1.282(10) . ?
C25 O9 1.258(9) . ?
C25 C26 1.519(10) . ?
O10 C20 1.247(8) . ?
C1 C6 1.399(10) . ?
C1 C2 1.402(9) . ?
C11 C10 1.525(10) . ?
C11 C12 1.517(10) . ?
C11 C13 1.524(11) . ?
C11 C14 1.505(11) . ?
O11 C20 1.276(8) . ?
C6 C5 1.399(10) . ?
C21 C20 1.514(10) . ?
C21 C22 1.505(11) . ?
C21 C24 1.520(11) . ?
C21 C23 1.538(12) . ?
C26 C28 1.513(14) . ?
C26 C27 1.490(14) . ?
C26 C29 1.493(13) . ?
N1 N2 1.355(8) . ?
C10 O4 1.249(9) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 C16 1.524(11) . ?
C16 C18 1.497(11) . ?
C16 C15 1.521(10) . ?
C16 C19 1.514(12) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C2 C3 1.374(10) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C8 N3 1.334(9) . ?
C8 N2 1.348(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.397(11) . ?
C5 H5 0.9300 . ?
C5 C4 1.369(10) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C4 H4 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N2 H2 0.8600 . ?

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 Gd1 O3 62.69(16) . . ?
O1 Gd1 O7 119.04(16) . . ?
O1 Gd1 O8 87.02(17) . . ?
O1 Gd1 O6 66.80(17) . . ?
O1 Gd1 O10 153.34(16) . . ?
O1 Gd1 O9 127.79(18) . . ?
O1 Gd1 O11 108.36(16) . . ?
O7 Gd1 O3 154.64(17) . . ?
O8 Gd1 O3 76.81(19) . . ?
O8 Gd1 O7 78.0(2) . . ?
O8 Gd1 O6 77.6(2) . . ?
O8 Gd1 O11 129.86(19) . . ?
O6 Gd1 O3 123.78(17) . . ?
O6 Gd1 O7 52.33(18) . . ?
O6 Gd1 O11 152.54(18) . . ?
O10 Gd1 O3 116.50(16) . . ?
O10 Gd1 O7 73.92(17) . . ?
O10 Gd1 O8 119.35(17) . . ?
O10 Gd1 O6 119.70(18) . . ?
O10 Gd1 O9 72.98(19) . . ?
O10 Gd1 O11 52.81(16) . . ?
O9 Gd1 O3 75.48(18) . . ?
O9 Gd1 O7 86.79(19) . . ?
O9 Gd1 O8 52.62(16) . . ?
O9 Gd1 O6 122.22(19) . . ?
O9 Gd1 O11 82.88(18) . . ?
O11 Gd1 O3 69.83(17) . . ?
O11 Gd1 O7 126.47(17) . . ?
O4 Gd1 O1 79.43(18) . . ?
O4 Gd1 O3 115.5(2) . . ?
O4 Gd1 O7 88.9(2) . . ?
O4 Gd1 O8 153.62(17) . . ?
O4 Gd1 O6 76.3(2) . . ?
O4 Gd1 O10 77.60(19) . . ?
O4 Gd1 O9 150.31(17) . . ?
O4 Gd1 O11 76.24(19) . . ?
O12 Co1 Gd1 103.60(14) . . ?
O12 Co1 O2 87.0(2) . . ?
O12 Co1 O6 83.5(2) . . ?
O1 Co1 Gd1 39.86(13) . . ?
O1 Co1 O12 96.5(2) . . ?
O1 Co1 O2 166.39(19) . . ?
O1 Co1 O6 79.4(2) . . ?
O1 Co1 N1 89.1(2) . . ?
O2 Co1 Gd1 151.59(13) . . ?
O6 Co1 Gd1 43.30(15) . . ?
O6 Co1 O2 114.1(2) . . ?
O5 Co1 Gd1 80.44(15) . . ?
O5 Co1 O12 170.1(2) . . ?
O5 Co1 O1 92.4(2) . . ?
O5 Co1 O2 85.4(2) . . ?
O5 Co1 O6 93.7(2) . . ?
O5 Co1 N1 93.4(2) . . ?
N1 Co1 Gd1 127.40(18) . . ?
N1 Co1 O12 91.2(2) . . ?
N1 Co1 O2 77.7(2) . . ?
N1 Co1 O6 166.7(2) . . ?
Co1 O12 H12 114.3 . . ?
C30 O12 Co1 131.5(5) . . ?
C30 O12 H12 114.3 . . ?
Co1 O1 Gd1 106.4(2) . . ?
C1 O1 Gd1 126.8(4) . . ?
C1 O1 Co1 126.6(4) . . ?
C2 O3 Gd1 118.5(4) . . ?
C2 O3 C9 115.8(5) . . ?
C9 O3 Gd1 124.5(4) . . ?
C15 O7 Gd1 93.8(4) . . ?
C32 O14 H14 109.5 . . ?
C8 O2 Co1 111.9(4) . . ?
C25 O8 Gd1 93.7(4) . . ?
Co1 O6 Gd1 100.7(2) . . ?
C15 O6 Gd1 93.9(4) . . ?
C15 O6 Co1 162.2(5) . . ?
C10 O5 Co1 128.5(5) . . ?
C33 O15 H15 109.5 . . ?
C31 O13 H13 109.5 . . ?
C6 C7 H7 118.1 . . ?
N1 C7 H7 118.1 . . ?
N1 C7 C6 123.8(7) . . ?
O8 C25 Gd1 60.2(4) . . ?
O8 C25 O9 120.5(7) . . ?
O8 C25 C26 120.2(7) . . ?
O9 C25 Gd1 60.2(4) . . ?
O9 C25 C26 119.3(7) . . ?
C26 C25 Gd1 179.1(5) . . ?
C20 O10 Gd1 95.0(4) . . ?
O1 C1 C6 125.8(6) . . ?
O1 C1 C2 117.0(6) . . ?
C6 C1 C2 117.2(6) . . ?
C25 O9 Gd1 93.2(4) . . ?
C12 C11 C10 111.2(6) . . ?
C12 C11 C13 109.3(6) . . ?
C13 C11 C10 105.0(6) . . ?
C14 C11 C10 110.2(6) . . ?
C14 C11 C12 110.8(6) . . ?
C14 C11 C13 110.1(7) . . ?
C20 O11 Gd1 93.1(4) . . ?
C1 C6 C7 124.7(7) . . ?
C5 C6 C7 115.1(7) . . ?
C5 C6 C1 120.1(7) . . ?
C20 C21 C24 109.5(6) . . ?
C20 C21 C23 107.3(6) . . ?
C22 C21 C20 109.4(7) . . ?
C22 C21 C24 111.0(7) . . ?
C22 C21 C23 110.4(7) . . ?
C24 C21 C23 109.1(7) . . ?
C28 C26 C25 111.9(7) . . ?
C27 C26 C25 107.9(7) . . ?
C27 C26 C28 107.6(10) . . ?
C27 C26 C29 109.6(9) . . ?
C29 C26 C25 109.3(7) . . ?
C29 C26 C28 110.4(10) . . ?
O10 C20 Gd1 58.9(3) . . ?
O10 C20 O11 119.0(6) . . ?
O10 C20 C21 121.8(6) . . ?
O11 C20 Gd1 60.1(3) . . ?
O11 C20 C21 119.2(6) . . ?
C21 C20 Gd1 177.5(5) . . ?
C7 N1 Co1 128.9(5) . . ?
C7 N1 N2 118.5(6) . . ?
N2 N1 Co1 112.4(4) . . ?
O5 C10 C11 119.4(6) . . ?
O5 C10 O4 124.2(7) . . ?
O4 C10 C11 116.4(7) . . ?
C10 O4 Gd1 139.3(5) . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
C18 C16 C17 110.4(7) . . ?
C18 C16 C15 111.0(6) . . ?
C18 C16 C19 109.7(8) . . ?
C15 C16 C17 111.5(6) . . ?
C19 C16 C17 109.2(7) . . ?
C19 C16 C15 105.0(7) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O12 C30 H30A 109.5 . . ?
O12 C30 H30B 109.5 . . ?
O12 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O3 C2 C1 113.7(6) . . ?
C3 C2 O3 123.4(6) . . ?
C3 C2 C1 122.9(7) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O14 C32 H32A 109.5 . . ?
O14 C32 H32B 109.5 . . ?
O14 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O7 C15 Gd1 60.3(4) . . ?
O7 C15 O6 119.3(7) . . ?
O7 C15 C16 121.9(6) . . ?
O6 C15 Gd1 59.6(4) . . ?
O6 C15 C16 118.7(6) . . ?
C16 C15 Gd1 169.4(5) . . ?
O2 C8 N3 122.0(6) . . ?
O2 C8 N2 121.2(6) . . ?
N3 C8 N2 116.9(6) . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.6(7) . . ?
C4 C3 H3 120.7 . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 120.9(7) . . ?
C4 C5 H5 119.5 . . ?
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 . . ?
O3 C9 H9A 109.5 . . ?
O3 C9 H9B 109.5 . . ?
O3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O15 C33 H33A 109.5 . . ?
O15 C33 H33B 109.5 . . ?
O15 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O13 C31 H31A 109.5 . . ?
O13 C31 H31B 109.5 . . ?
O13 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(7) . . ?
C5 C4 H4 119.9 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C8 N3 H3A 120.0 . . ?
C8 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
N1 N2 H2 121.6 . . ?
C8 N2 N1 116.7(6) . . ?
C8 N2 H2 121.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O1 C1 C6 -168.0(5) . . . . ?
Gd1 O1 C1 C2 11.2(8) . . . . ?
Gd1 O3 C2 C1 -6.9(8) . . . . ?
Gd1 O3 C2 C3 174.3(6) . . . . ?
Gd1 O7 C15 O6 -8.3(7) . . . . ?
Gd1 O7 C15 C16 167.9(6) . . . . ?
Gd1 O8 C25 O9 0.6(7) . . . . ?
Gd1 O8 C25 C26 -179.1(6) . . . . ?
Gd1 O6 C15 O7 8.3(8) . . . . ?
Gd1 O6 C15 C16 -168.0(6) . . . . ?
Gd1 O10 C20 O11 -3.1(6) . . . . ?
Gd1 O10 C20 C21 177.2(6) . . . . ?
Gd1 O11 C20 O10 3.0(6) . . . . ?
Gd1 O11 C20 C21 -177.3(6) . . . . ?
Co1 O1 C1 C6 6.7(10) . . . . ?
Co1 O1 C1 C2 -174.1(5) . . . . ?
Co1 O2 C8 N3 -176.4(5) . . . . ?
Co1 O2 C8 N2 3.4(8) . . . . ?
Co1 O6 C15 Gd1 -145.1(17) . . . . ?
Co1 O6 C15 O7 -136.8(13) . . . . ?
Co1 O6 C15 C16 47(2) . . . . ?
Co1 O5 C10 C11 163.1(5) . . . . ?
Co1 O5 C10 O4 -13.8(11) . . . . ?
Co1 N1 N2 C8 -0.7(7) . . . . ?
O1 C1 C6 C7 2.5(12) . . . . ?
O1 C1 C6 C5 -178.8(7) . . . . ?
O1 C1 C2 O3 -1.6(9) . . . . ?
O1 C1 C2 C3 177.1(7) . . . . ?
O3 C2 C3 C4 -178.7(7) . . . . ?
O2 C8 N2 N1 -1.9(10) . . . . ?
O8 C25 O9 Gd1 -0.6(7) . . . . ?
O8 C25 C26 C28 -172.7(10) . . . . ?
O8 C25 C26 C27 69.1(11) . . . . ?
O8 C25 C26 C29 -50.0(11) . . . . ?
O5 C10 O4 Gd1 25.3(12) . . . . ?
C7 C6 C5 C4 179.2(7) . . . . ?
C7 N1 N2 C8 175.4(6) . . . . ?
C1 C6 C5 C4 0.5(11) . . . . ?
C1 C2 C3 C4 2.7(11) . . . . ?
O9 C25 C26 C28 7.6(12) . . . . ?
O9 C25 C26 C27 -110.6(9) . . . . ?
O9 C25 C26 C29 130.3(9) . . . . ?
C11 C10 O4 Gd1 -151.7(6) . . . . ?
C6 C7 N1 Co1 -4.3(11) . . . . ?
C6 C7 N1 N2 -179.7(6) . . . . ?
C6 C1 C2 O3 177.7(6) . . . . ?
C6 C1 C2 C3 -3.6(11) . . . . ?
C6 C5 C4 C3 -1.4(12) . . . . ?
C26 C25 O9 Gd1 179.1(6) . . . . ?
N1 C7 C6 C1 -3.9(12) . . . . ?
N1 C7 C6 C5 177.4(7) . . . . ?
C17 C16 C15 Gd1 -102(3) . . . . ?
C17 C16 C15 O7 158.8(7) . . . . ?
C17 C16 C15 O6 -24.9(10) . . . . ?
C12 C11 C10 O5 11.4(10) . . . . ?
C12 C11 C10 O4 -171.5(6) . . . . ?
C2 C1 C6 C7 -176.7(7) . . . . ?
C2 C1 C6 C5 1.9(10) . . . . ?
C2 C3 C4 C5 -0.1(11) . . . . ?
C18 C16 C15 Gd1 134(2) . . . . ?
C18 C16 C15 O7 35.4(11) . . . . ?
C18 C16 C15 O6 -148.4(8) . . . . ?
C22 C21 C20 O10 -122.0(7) . . . . ?
C22 C21 C20 O11 58.3(9) . . . . ?
C9 O3 C2 C1 -175.0(6) . . . . ?
C9 O3 C2 C3 6.2(10) . . . . ?
C24 C21 C20 O10 -0.1(10) . . . . ?
C24 C21 C20 O11 -179.8(7) . . . . ?
C13 C11 C10 O5 -106.7(8) . . . . ?
C13 C11 C10 O4 70.4(8) . . . . ?
C23 C21 C20 O10 118.2(8) . . . . ?
C23 C21 C20 O11 -61.5(9) . . . . ?
C19 C16 C15 Gd1 16(3) . . . . ?
C19 C16 C15 O7 -83.0(9) . . . . ?
C19 C16 C15 O6 93.2(9) . . . . ?
C14 C11 C10 O5 134.7(7) . . . . ?
C14 C11 C10 O4 -48.2(9) . . . . ?
N3 C8 N2 N1 177.9(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT220_complex_1           
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        7.7 Ratio
RESPONSE: This reflects the large thermal motion of the outer carbons on t-Butyl groups.
;
# end Validation Response Form
####################################################################### 
# 
# 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_complex_3
_database_code_depnum_ccdc_archive 'CCDC 2064793'
loop_
_audit_author_name
_audit_author_address
'Mousumi Biswas'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2021-04-03 deposited with the CCDC.	2021-04-13 downloaded from the CCDC.
;
_audit_creation_date             2021-03-23
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H50 Co Dy N3 O12, 3(C H4 O)'
_chemical_formula_sum            'C33 H62 Co Dy N3 O15'
_chemical_formula_weight         962.28
_chemical_absolute_configuration ?
_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'
Dy Dy -0.1892 4.4098 '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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   22.6276(16)
_cell_length_b                   10.2921(7)
_cell_length_c                   18.4487(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4296.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    48312
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      25.007
_cell_measurement_theta_min      2.112
_shelx_estimated_absorpt_T_max   0.796
_shelx_estimated_absorpt_T_min   0.571
_exptl_absorpt_coefficient_mu    2.176
_exptl_absorpt_correction_T_max  0.787
_exptl_absorpt_correction_T_min  0.648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            48312
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.007
_diffrn_reflns_theta_max         25.007
_diffrn_reflns_theta_min         2.112
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.917
_reflns_Friedel_fraction_full    0.978
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                6676
_reflns_number_total             7465
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         2.514
_refine_diff_density_min         -1.399
_refine_diff_density_rms         0.177
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.24(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         7465
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0560
_refine_ls_restrained_S_all      1.095
_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)+(0.0513P)²+55.9763P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1454
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.76(3)
 0.24(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H12 of O12, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H15 of O15, H13 of O13, H14 of O14
3. Uiso/Uaniso restraints and constraints
Uanis(C7) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(C15) \\sim Ueq, Uanis(C20) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 O12(H12), N2(H2), C3(H3), C7(H7), C5(H5), C4(H4)
4.b X=CH2 refined with riding coordinates:
 N3(H3A,H3B)
4.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C23(H23A,H23B,
 H23C), C30(H30A,H30B,H30C), C12(H12A,H12B,H12C), C22(H22A,H22B,H22C), C13(H13A,
 H13B,H13C), C14(H14A,H14B,H14C), C19(H19A,H19B,H19C), C29(H29A,H29B,H29C),
 C24(H24A,H24B,H24C), C28(H28A,H28B,H28C), C27(H27A,H27B,H27C), C33(H33A,H33B,
 H33C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
4.d Idealised tetrahedral OH refined as rotating group:
 O14(H14), O15(H15), O13(H13)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O10 O 0.0228(4) -0.4309(9) -0.1026(6) 0.022(2) Uani 1 1 d . . . . .
O9 O -0.0580(5) -0.4261(9) 0.0178(6) 0.022(2) Uani 1 1 d . . . . .
O8 O -0.1211(5) -0.2641(9) 0.0093(7) 0.023(2) Uani 1 1 d . . . . .
O12 O -0.1533(5) 0.0970(10) -0.0736(6) 0.029(3) Uani 1 1 d . . . . .
H12 H -0.167651 0.026322 -0.047576 0.035 Uiso 1 1 calc R U . . .
O11 O 0.0708(5) -0.3193(11) -0.0207(6) 0.024(3) Uani 1 1 d . . . . .
O3 O -0.0035(5) -0.1772(10) 0.0760(6) 0.025(3) Uani 1 1 d . . . . .
O5 O 0.0086(5) 0.0474(10) -0.1713(6) 0.022(3) Uani 1 1 d . . . . .
C9 C 0.0185(8) -0.2652(16) 0.1311(10) 0.031(4) Uani 1 1 d . . . . .
H9A H -0.003979 -0.254264 0.174758 0.047 Uiso 1 1 calc R U . . .
H9B H 0.059361 -0.246372 0.140611 0.047 Uiso 1 1 calc R U . . .
H9C H 0.014812 -0.353108 0.114353 0.047 Uiso 1 1 calc R U . . .
O6 O -0.0961(5) -0.1207(10) -0.1327(6) 0.025(3) Uani 1 1 d . . . . .
O7 O -0.0922(5) -0.3298(10) -0.1499(6) 0.021(3) Uani 1 1 d . . . . .
O4 O 0.0331(5) -0.1548(10) -0.1423(6) 0.026(3) Uani 1 1 d . . . . .
C25 C -0.1089(7) -0.3721(16) 0.0332(9) 0.019(4) Uani 1 1 d . . . . .
C20 C 0.0695(6) -0.4146(13) -0.0660(10) 0.023(4) Uani 1 1 d . U . . .
C18 C -0.2231(9) -0.243(2) -0.1571(15) 0.062(8) Uani 1 1 d . . . . .
H18A H -0.219175 -0.331010 -0.140289 0.093 Uiso 1 1 calc R U . . .
H18B H -0.260544 -0.232692 -0.180758 0.093 Uiso 1 1 calc R U . . .
H18C H -0.220715 -0.184785 -0.116571 0.093 Uiso 1 1 calc R U . . .
C21 C 0.1219(8) -0.5006(16) -0.0767(9) 0.030(4) Uani 1 1 d . . . . .
C26 C -0.1516(7) -0.4448(14) 0.0825(9) 0.020(3) Uani 1 1 d . . . . .
C10 C 0.0445(8) -0.0480(15) -0.1711(8) 0.022(4) Uani 1 1 d . . . . .
C17 C -0.1818(8) -0.0735(16) -0.2383(10) 0.029(4) Uani 1 1 d . . . . .
H17A H -0.217574 -0.068664 -0.266161 0.044 Uiso 1 1 calc R U . . .
H17B H -0.148874 -0.049331 -0.268257 0.044 Uiso 1 1 calc R U . . .
H17C H -0.184367 -0.015186 -0.197810 0.044 Uiso 1 1 calc R U . . .
C23 C 0.1338(9) -0.568(2) -0.0016(13) 0.045(5) Uani 1 1 d . . . . .
H23A H 0.102538 -0.628058 0.008674 0.068 Uiso 1 1 calc R U . . .
H23B H 0.135344 -0.502970 0.035730 0.068 Uiso 1 1 calc R U . . .
H23C H 0.170781 -0.613382 -0.003480 0.068 Uiso 1 1 calc R U . . .
C30 C -0.1927(9) 0.2019(17) -0.0784(11) 0.043(5) Uani 1 1 d . . . . .
H30A H -0.217813 0.190679 -0.119786 0.064 Uiso 1 1 calc R U . . .
H30B H -0.170735 0.281261 -0.083275 0.064 Uiso 1 1 calc R U . . .
H30C H -0.216348 0.205566 -0.035237 0.064 Uiso 1 1 calc R U . . .
C11 C 0.1073(8) -0.0316(15) -0.2037(9) 0.025(4) Uani 1 1 d . . . . .
C12 C 0.1123(8) 0.0944(16) -0.2441(10) 0.029(4) Uani 1 1 d . . . . .
H12A H 0.095518 0.084565 -0.291638 0.044 Uiso 1 1 calc R U . . .
H12B H 0.153140 0.118207 -0.248353 0.044 Uiso 1 1 calc R U . . .
H12C H 0.091321 0.160960 -0.218304 0.044 Uiso 1 1 calc R U . . .
C22 C 0.1772(7) -0.4247(19) -0.0976(11) 0.037(5) Uani 1 1 d . . . . .
H22A H 0.187762 -0.366789 -0.058926 0.055 Uiso 1 1 calc R U . . .
H22B H 0.169570 -0.375382 -0.140779 0.055 Uiso 1 1 calc R U . . .
H22C H 0.209138 -0.484120 -0.106347 0.055 Uiso 1 1 calc R U . . .
C13 C 0.1463(9) -0.0263(19) -0.1356(10) 0.037(5) Uani 1 1 d . . . . .
H13A H 0.179154 -0.084361 -0.141242 0.055 Uiso 1 1 calc R U . . .
H13B H 0.123455 -0.051746 -0.094098 0.055 Uiso 1 1 calc R U . . .
H13C H 0.160615 0.060711 -0.128846 0.055 Uiso 1 1 calc R U . . .
C14 C 0.1224(9) -0.1475(17) -0.2491(12) 0.040(5) Uani 1 1 d . . . . .
H14A H 0.163472 -0.144281 -0.262021 0.059 Uiso 1 1 calc R U . . .
H14B H 0.098731 -0.147100 -0.292236 0.059 Uiso 1 1 calc R U . . .
H14C H 0.114720 -0.225334 -0.222013 0.059 Uiso 1 1 calc R U . . .
C19 C -0.1718(12) -0.310(2) -0.2690(12) 0.053(7) Uani 1 1 d . . . . .
H19A H -0.133670 -0.309607 -0.291783 0.079 Uiso 1 1 calc R U . . .
H19B H -0.201598 -0.289867 -0.304356 0.079 Uiso 1 1 calc R U . . .
H19C H -0.179373 -0.394637 -0.249026 0.079 Uiso 1 1 calc R U . . .
C29 C -0.2127(11) -0.452(2) 0.0456(14) 0.065(7) Uani 1 1 d . . . . .
H29A H -0.230379 -0.367581 0.044842 0.097 Uiso 1 1 calc R U . . .
H29B H -0.237637 -0.511002 0.072038 0.097 Uiso 1 1 calc R U . . .
H29C H -0.208064 -0.483209 -0.003226 0.097 Uiso 1 1 calc R U . . .
C24 C 0.1092(9) -0.613(2) -0.1304(12) 0.047(6) Uani 1 1 d . . . . .
H24A H 0.100206 -0.577396 -0.177238 0.070 Uiso 1 1 calc R U . . .
H24B H 0.076192 -0.662663 -0.113282 0.070 Uiso 1 1 calc R U . . .
H24C H 0.143363 -0.667748 -0.133900 0.070 Uiso 1 1 calc R U . . .
C28 C -0.1312(11) -0.586(3) 0.0980(19) 0.084(11) Uani 1 1 d . . . . .
H28A H -0.159549 -0.628346 0.128665 0.126 Uiso 1 1 calc R U . . .
H28B H -0.093444 -0.584422 0.121846 0.126 Uiso 1 1 calc R U . . .
H28C H -0.127815 -0.632748 0.053168 0.126 Uiso 1 1 calc R U . . .
C27 C -0.1558(12) -0.374(3) 0.1538(11) 0.062(7) Uani 1 1 d . . . . .
H27A H -0.170758 -0.287949 0.145824 0.093 Uiso 1 1 calc R U . . .
H27B H -0.117308 -0.368942 0.175512 0.093 Uiso 1 1 calc R U . . .
H27C H -0.182022 -0.420210 0.185644 0.093 Uiso 1 1 calc R U . . .
O14 O -0.1988(6) -0.0683(13) 0.0186(7) 0.039(3) Uani 1 1 d . . . . .
H14 H -0.197717 -0.146918 0.025692 0.059 Uiso 1 1 calc R U . . .
O15 O 0.1783(6) -0.3598(12) 0.1673(7) 0.034(3) Uani 1 1 d . . . . .
H15 H 0.179509 -0.327128 0.126773 0.052 Uiso 1 1 calc R U . . .
O13 O 0.1650(7) -0.2061(14) 0.0509(8) 0.047(4) Uani 1 1 d . . . . .
H13 H 0.152158 -0.229762 0.011495 0.071 Uiso 1 1 calc R U . . .
C33 C 0.2199(9) -0.302(2) 0.2108(12) 0.045(5) Uani 1 1 d . . . . .
H33A H 0.207692 -0.215497 0.222312 0.067 Uiso 1 1 calc R U . . .
H33B H 0.257110 -0.299970 0.185897 0.067 Uiso 1 1 calc R U . . .
H33C H 0.223985 -0.351659 0.254734 0.067 Uiso 1 1 calc R U . . .
C31 C 0.1587(12) -0.072(2) 0.0573(11) 0.054(6) Uani 1 1 d . . . . .
H31A H 0.117973 -0.049136 0.050356 0.080 Uiso 1 1 calc R U . . .
H31B H 0.182473 -0.030022 0.021226 0.080 Uiso 1 1 calc R U . . .
H31C H 0.171244 -0.045318 0.104642 0.080 Uiso 1 1 calc R U . . .
C32 C -0.1842(11) 0.000(2) 0.0854(11) 0.054(6) Uani 1 1 d . . . . .
H32A H -0.201981 -0.044450 0.125690 0.081 Uiso 1 1 calc R U . . .
H32B H -0.199006 0.087084 0.082995 0.081 Uiso 1 1 calc R U . . .
H32C H -0.142105 0.001533 0.091494 0.081 Uiso 1 1 calc R U . . .
Dy Dy -0.02738(2) -0.24061(5) -0.05475(6) 0.01609(18) Uani 1 1 d . . . . .
Co Co -0.06791(9) 0.07177(17) -0.11507(12) 0.0160(4) Uani 1 1 d . . . . .
N2 N -0.0511(5) 0.3473(12) -0.1180(7) 0.018(3) Uani 1 1 d . U . . .
H2 H -0.041180 0.425410 -0.106783 0.022 Uiso 1 1 calc R U . . .
O1 O -0.0333(5) -0.0212(11) -0.0256(6) 0.023(3) Uani 1 1 d . . . . .
C1 C -0.0145(7) 0.0361(14) 0.0337(8) 0.016(3) Uani 1 1 d . . . . .
N1 N -0.0420(5) 0.2497(11) -0.0727(6) 0.015(3) Uani 1 1 d . U . . .
C3 C 0.0218(8) 0.0009(16) 0.1587(9) 0.026(4) Uani 1 1 d . . . . .
H3 H 0.031548 -0.055964 0.196070 0.031 Uiso 1 1 calc R U . . .
C7 C -0.0216(6) 0.2709(14) -0.0079(8) 0.015(3) Uani 1 1 d . U . . .
H7 H -0.015719 0.356910 0.005661 0.018 Uiso 1 1 calc R U . . .
C5 C 0.0119(8) 0.2166(16) 0.1130(9) 0.027(4) Uani 1 1 d . . . . .
H5 H 0.014694 0.305786 0.120241 0.032 Uiso 1 1 calc R U . . .
C6 C -0.0073(7) 0.1707(14) 0.0454(8) 0.016(3) Uani 1 1 d . . . . .
C4 C 0.0265(8) 0.1368(17) 0.1679(10) 0.031(4) Uani 1 1 d . . . . .
H4 H 0.039589 0.170931 0.211721 0.037 Uiso 1 1 calc R U . . .
O2 O -0.0920(5) 0.2043(9) -0.1983(6) 0.020(2) Uani 1 1 d . . . . .
C8 C -0.0765(7) 0.3200(16) -0.1823(10) 0.025(4) Uani 1 1 d . . . . .
C15 C -0.1161(7) -0.2247(14) -0.1618(10) 0.021(3) Uani 1 1 d . U . . .
C2 C 0.0023(8) -0.0451(14) 0.0922(8) 0.020(3) Uani 1 1 d . . . . .
C16 C -0.1731(7) -0.2126(14) -0.2108(10) 0.025(4) Uani 1 1 d . . . . .
N3 N -0.0848(6) 0.4165(11) -0.2306(7) 0.020(3) Uani 1 1 d . . . . .
H3A H -0.100424 0.399879 -0.272101 0.024 Uiso 1 1 calc R U . . .
H3B H -0.074424 0.494604 -0.220048 0.024 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O10 C20 1.264(17) . ?
O10 Dy 2.430(10) . ?
O9 C25 1.31(2) . ?
O9 Dy 2.432(9) . ?
O8 C25 1.23(2) . ?
O8 Dy 2.439(11) . ?
O12 H12 0.9300 . ?
O12 C30 1.40(2) . ?
O12 Co 2.095(10) . ?
O11 C20 1.289(19) . ?
O11 Dy 2.446(11) . ?
O3 C9 1.45(2) . ?
O3 Dy 2.557(11) . ?
O3 C2 1.399(18) . ?
O5 C10 1.275(19) . ?
O5 Co 2.033(11) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
O6 Dy 2.452(11) . ?
O6 Co 2.107(10) . ?
O6 C15 1.279(18) . ?
O7 Dy 2.465(11) . ?
O7 C15 1.228(19) . ?
O4 C10 1.247(19) . ?
O4 Dy 2.294(11) . ?
C25 C26 1.52(2) . ?
C25 Dy 2.804(16) . ?
C20 C21 1.49(2) . ?
C20 Dy 2.838(15) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 C16 1.54(3) . ?
C21 C23 1.57(3) . ?
C21 C22 1.52(2) . ?
C21 C24 1.55(2) . ?
C26 C29 1.54(3) . ?
C26 C28 1.55(3) . ?
C26 C27 1.51(3) . ?
C10 C11 1.55(2) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 C16 1.53(2) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C11 C12 1.50(2) . ?
C11 C13 1.54(3) . ?
C11 C14 1.50(2) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 C16 1.47(2) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
O14 H14 0.8200 . ?
O14 C32 1.45(2) . ?
O15 H15 0.8200 . ?
O15 C33 1.37(2) . ?
O13 H13 0.8200 . ?
O13 C31 1.39(3) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
Dy O1 2.326(11) . ?
Co O1 2.061(11) . ?
Co N1 2.076(11) . ?
Co O2 2.125(10) . ?
N2 H2 0.8600 . ?
N2 N1 1.322(17) . ?
N2 C8 1.35(2) . ?
O1 C1 1.315(18) . ?
C1 C6 1.41(2) . ?
C1 C2 1.42(2) . ?
N1 C7 1.30(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.41(2) . ?
C3 C2 1.39(2) . ?
C7 H7 0.9300 . ?
C7 C6 1.46(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.40(2) . ?
C5 C4 1.34(2) . ?
C4 H4 0.9300 . ?
O2 C8 1.28(2) . ?
C8 N3 1.35(2) . ?
C15 C16 1.58(2) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?

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
C20 O10 Dy 95.2(9) . . ?
C25 O9 Dy 92.1(9) . . ?
C25 O8 Dy 93.9(10) . . ?
C30 O12 H12 114.4 . . ?
C30 O12 Co 131.2(11) . . ?
Co O12 H12 114.4 . . ?
C20 O11 Dy 93.7(8) . . ?
C9 O3 Dy 125.1(9) . . ?
C2 O3 C9 115.2(12) . . ?
C2 O3 Dy 118.0(9) . . ?
C10 O5 Co 129.5(10) . . ?
O3 C9 H9A 109.5 . . ?
O3 C9 H9B 109.5 . . ?
O3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Co O6 Dy 101.0(4) . . ?
C15 O6 Dy 92.8(9) . . ?
C15 O6 Co 163.4(12) . . ?
C15 O7 Dy 93.5(9) . . ?
C10 O4 Dy 139.6(10) . . ?
O9 C25 C26 118.7(14) . . ?
O9 C25 Dy 60.1(7) . . ?
O8 C25 O9 120.3(14) . . ?
O8 C25 C26 121.0(15) . . ?
O8 C25 Dy 60.2(8) . . ?
C26 C25 Dy 178.3(12) . . ?
O10 C20 O11 117.7(13) . . ?
O10 C20 C21 121.0(14) . . ?
O10 C20 Dy 58.5(7) . . ?
O11 C20 C21 121.2(13) . . ?
O11 C20 Dy 59.3(7) . . ?
C21 C20 Dy 175.8(12) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
C20 C21 C23 106.3(14) . . ?
C20 C21 C22 112.4(14) . . ?
C20 C21 C24 112.2(15) . . ?
C22 C21 C23 108.0(15) . . ?
C22 C21 C24 111.8(15) . . ?
C24 C21 C23 105.5(15) . . ?
C25 C26 C29 109.3(15) . . ?
C25 C26 C28 112.3(15) . . ?
C29 C26 C28 107.5(18) . . ?
C27 C26 C25 108.9(14) . . ?
C27 C26 C29 110.8(18) . . ?
C27 C26 C28 108(2) . . ?
O5 C10 C11 119.9(14) . . ?
O4 C10 O5 123.2(15) . . ?
O4 C10 C11 116.7(14) . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O12 C30 H30A 109.5 . . ?
O12 C30 H30B 109.5 . . ?
O12 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C12 C11 C10 110.8(14) . . ?
C12 C11 C13 109.4(14) . . ?
C13 C11 C10 102.2(13) . . ?
C14 C11 C10 109.9(14) . . ?
C14 C11 C12 113.2(15) . . ?
C14 C11 C13 110.8(15) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
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 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C32 O14 H14 109.5 . . ?
C33 O15 H15 109.5 . . ?
C31 O13 H13 109.5 . . ?
O15 C33 H33A 109.5 . . ?
O15 C33 H33B 109.5 . . ?
O15 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O13 C31 H31A 109.5 . . ?
O13 C31 H31B 109.5 . . ?
O13 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O14 C32 H32A 109.5 . . ?
O14 C32 H32B 109.5 . . ?
O14 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O10 Dy O9 72.6(4) . . ?
O10 Dy O8 120.2(3) . . ?
O10 Dy O11 53.3(4) . . ?
O10 Dy O3 116.7(4) . . ?
O10 Dy O6 119.3(4) . . ?
O10 Dy O7 73.7(4) . . ?
O9 Dy O8 53.7(4) . . ?
O9 Dy O11 81.8(4) . . ?
O9 Dy O3 75.0(4) . . ?
O9 Dy O6 122.5(4) . . ?
O9 Dy O7 86.0(4) . . ?
O8 Dy O11 129.2(4) . . ?
O8 Dy O3 75.7(4) . . ?
O8 Dy O6 77.4(4) . . ?
O8 Dy O7 77.9(4) . . ?
O11 Dy O3 69.5(4) . . ?
O11 Dy O6 153.3(4) . . ?
O11 Dy O7 126.8(4) . . ?
O6 Dy O3 124.0(4) . . ?
O6 Dy O7 52.5(3) . . ?
O7 Dy O3 153.3(4) . . ?
O4 Dy O10 77.1(4) . . ?
O4 Dy O9 149.3(4) . . ?
O4 Dy O8 153.8(4) . . ?
O4 Dy O11 76.5(4) . . ?
O4 Dy O3 116.1(4) . . ?
O4 Dy O6 76.8(4) . . ?
O4 Dy O7 89.8(4) . . ?
O4 Dy O1 79.8(4) . . ?
O1 Dy O10 153.4(4) . . ?
O1 Dy O9 128.2(4) . . ?
O1 Dy O8 86.2(3) . . ?
O1 Dy O11 108.4(4) . . ?
O1 Dy O3 63.0(4) . . ?
O1 Dy O6 67.0(4) . . ?
O1 Dy O7 119.4(4) . . ?
O12 Co O6 83.9(4) . . ?
O12 Co O2 87.0(4) . . ?
O5 Co O12 170.7(5) . . ?
O5 Co O6 93.6(5) . . ?
O5 Co O1 91.6(4) . . ?
O5 Co N1 93.5(5) . . ?
O5 Co O2 85.9(4) . . ?
O6 Co O2 114.5(4) . . ?
O1 Co O12 96.6(4) . . ?
O1 Co O6 78.6(4) . . ?
O1 Co N1 90.0(4) . . ?
O1 Co O2 166.8(4) . . ?
N1 Co O12 90.8(4) . . ?
N1 Co O6 166.8(5) . . ?
N1 Co O2 77.2(4) . . ?
N1 N2 H2 121.2 . . ?
N1 N2 C8 117.7(12) . . ?
C8 N2 H2 121.2 . . ?
Co O1 Dy 106.7(5) . . ?
C1 O1 Dy 127.5(9) . . ?
C1 O1 Co 125.6(10) . . ?
O1 C1 C6 127.1(14) . . ?
O1 C1 C2 117.2(13) . . ?
C6 C1 C2 115.6(13) . . ?
N2 N1 Co 112.8(9) . . ?
C7 N1 Co 126.5(9) . . ?
C7 N1 N2 120.6(12) . . ?
C4 C3 H3 121.1 . . ?
C2 C3 H3 121.1 . . ?
C2 C3 C4 117.8(15) . . ?
N1 C7 H7 117.3 . . ?
N1 C7 C6 125.4(13) . . ?
C6 C7 H7 117.3 . . ?
C6 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C4 C5 C6 122.7(16) . . ?
C1 C6 C7 124.4(14) . . ?
C5 C6 C1 120.0(14) . . ?
C5 C6 C7 115.5(13) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(16) . . ?
C5 C4 H4 120.1 . . ?
C8 O2 Co 111.2(10) . . ?
N2 C8 N3 119.3(14) . . ?
O2 C8 N2 121.0(15) . . ?
O2 C8 N3 119.7(15) . . ?
O6 C15 Dy 60.3(8) . . ?
O6 C15 C16 117.5(13) . . ?
O7 C15 O6 120.4(15) . . ?
O7 C15 Dy 60.7(8) . . ?
O7 C15 C16 122.1(12) . . ?
C16 C15 Dy 170.4(12) . . ?
O3 C2 C1 112.7(13) . . ?
C3 C2 O3 123.3(13) . . ?
C3 C2 C1 123.9(14) . . ?
C18 C16 C15 102.5(15) . . ?
C17 C16 C18 108.1(15) . . ?
C17 C16 C15 111.6(13) . . ?
C19 C16 C18 110.3(19) . . ?
C19 C16 C17 113.4(16) . . ?
C19 C16 C15 110.3(14) . . ?
C8 N3 H3A 120.0 . . ?
C8 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O10 C20 C21 C23 -119.9(16) . . . . ?
O10 C20 C21 C22 122.1(16) . . . . ?
O10 C20 C21 C24 -5(2) . . . . ?
O9 C25 C26 C29 -128.1(17) . . . . ?
O9 C25 C26 C28 -9(3) . . . . ?
O9 C25 C26 C27 110.8(19) . . . . ?
O8 C25 C26 C29 53(2) . . . . ?
O8 C25 C26 C28 172(2) . . . . ?
O8 C25 C26 C27 -68(2) . . . . ?
O11 C20 C21 C23 62.0(19) . . . . ?
O11 C20 C21 C22 -56(2) . . . . ?
O11 C20 C21 C24 176.9(15) . . . . ?
O5 C10 C11 C12 -10(2) . . . . ?
O5 C10 C11 C13 106.1(16) . . . . ?
O5 C10 C11 C14 -136.2(16) . . . . ?
C9 O3 C2 C1 174.1(14) . . . . ?
C9 O3 C2 C3 -6(2) . . . . ?
O6 C15 C16 C18 -94.0(19) . . . . ?
O6 C15 C16 C17 22(2) . . . . ?
O6 C15 C16 C19 148.6(18) . . . . ?
O7 C15 C16 C18 84(2) . . . . ?
O7 C15 C16 C17 -160.5(16) . . . . ?
O7 C15 C16 C19 -33(3) . . . . ?
O4 C10 C11 C12 173.1(14) . . . . ?
O4 C10 C11 C13 -70.4(17) . . . . ?
O4 C10 C11 C14 47(2) . . . . ?
Dy O10 C20 O11 3.1(14) . . . . ?
Dy O10 C20 C21 -175.1(13) . . . . ?
Dy O9 C25 O8 0.1(16) . . . . ?
Dy O9 C25 C26 -178.7(13) . . . . ?
Dy O8 C25 O9 -0.1(16) . . . . ?
Dy O8 C25 C26 178.7(14) . . . . ?
Dy O11 C20 O10 -3.0(14) . . . . ?
Dy O11 C20 C21 175.1(13) . . . . ?
Dy O3 C2 C1 8.3(18) . . . . ?
Dy O3 C2 C3 -172.2(13) . . . . ?
Dy O6 C15 O7 -8.7(18) . . . . ?
Dy O6 C15 C16 169.3(13) . . . . ?
Dy O7 C15 O6 8.7(18) . . . . ?
Dy O7 C15 C16 -169.3(15) . . . . ?
Dy O4 C10 O5 -23(3) . . . . ?
Dy O4 C10 C11 153.6(12) . . . . ?
Dy O1 C1 C6 166.2(11) . . . . ?
Dy O1 C1 C2 -11.8(19) . . . . ?
Co O5 C10 O4 11(2) . . . . ?
Co O5 C10 C11 -165.1(10) . . . . ?
Co O6 C15 O7 137(3) . . . . ?
Co O6 C15 Dy 146(4) . . . . ?
Co O6 C15 C16 -45(5) . . . . ?
Co O1 C1 C6 -8(2) . . . . ?
Co O1 C1 C2 173.8(10) . . . . ?
Co N1 C7 C6 7(2) . . . . ?
Co O2 C8 N2 -3.1(18) . . . . ?
Co O2 C8 N3 175.9(12) . . . . ?
N2 N1 C7 C6 -176.9(13) . . . . ?
O1 C1 C6 C7 2(3) . . . . ?
O1 C1 C6 C5 178.2(15) . . . . ?
O1 C1 C2 O3 1(2) . . . . ?
O1 C1 C2 C3 -178.6(15) . . . . ?
N1 N2 C8 O2 1(2) . . . . ?
N1 N2 C8 N3 -178.0(13) . . . . ?
N1 C7 C6 C1 -1(2) . . . . ?
N1 C7 C6 C5 -177.5(15) . . . . ?
C6 C1 C2 O3 -177.3(14) . . . . ?
C6 C1 C2 C3 3(2) . . . . ?
C6 C5 C4 C3 -1(3) . . . . ?
C4 C3 C2 O3 179.1(16) . . . . ?
C4 C3 C2 C1 -1(3) . . . . ?
C4 C5 C6 C1 3(3) . . . . ?
C4 C5 C6 C7 179.6(16) . . . . ?
C8 N2 N1 Co 1.7(16) . . . . ?
C8 N2 N1 C7 -175.1(13) . . . . ?
C2 C1 C6 C7 179.8(14) . . . . ?
C2 C1 C6 C5 -4(2) . . . . ?
C2 C3 C4 C5 0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.76(3)
2 0.24(3)
_vrf_PLAT342_complex_3           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02391 Ang.
RESPONSE: The data was collected on best possible crystal but no improvement was there.
This alert due to the presence of terminal t-butyl groups.
;
# end Validation Response Form
####################################################################### 
# 
# 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_complex_4
_database_code_depnum_ccdc_archive 'CCDC 2064794'
loop_
_audit_author_name
_audit_author_address
'Mousumi Biswas'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2021-04-03 deposited with the CCDC.	2021-04-13 downloaded from the CCDC.
;
_audit_creation_date             2020-03-04
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H50 Co Ho N3 O12, 3(C H4 O)'
_chemical_formula_sum            'C33 H62 Co Ho N3 O15'
_chemical_formula_weight         964.71
_chemical_absolute_configuration ?
_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'
Ho Ho -0.2175 4.6783 '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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   22.550(5)
_cell_length_b                   10.051(2)
_cell_length_c                   18.174(4)
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 90.00(3)
_cell_angle_gamma                90.00(3)
_cell_volume                     4119.1(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9598
_cell_measurement_temperature    156.15
_cell_measurement_theta_max      26.927
_cell_measurement_theta_min      2.443
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.377
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1980
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            52955
_diffrn_reflns_point_group_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.547
_diffrn_reflns_theta_min         1.806
_diffrn_ambient_temperature      156.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.797
_reflns_Friedel_fraction_full    0.890
_reflns_Friedel_fraction_max     0.829
_reflns_number_gt                8199
_reflns_number_total             8580
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.071
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.177(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         8580
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      1.059
_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)+(0.0201P)²+7.3154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0618
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.823(11)
 0.177(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H12 of O12, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H14 of O14, H15 of O15, H13 of O13
3. Uiso/Uaniso restraints and constraints
Uanis(N2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Aromatic/amide H refined with riding coordinates:
 O12(H12), N2(H2), C7(H7), C3(H3), C5(H5), C4(H4)
4.b X=CH2 refined with riding coordinates:
 N3(H3A,H3B)
4.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C17(H17A,H17B,H17C), C14(H14A,H14B,H14C), C23(H23A,H23B,
 H23C), C22(H22A,H22B,H22C), C12(H12A,H12B,H12C), C32(H32A,H32B,H32C), C18(H18A,
 H18B,H18C), C9(H9A,H9B,H9C), C30(H30A,H30B,H30C), C24(H24A,H24B,H24C),
 C33(H33A,H33B,H33C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C31(H31A,H31B,
 H31C), C19(H19A,H19B,H19C), C29(H29A,H29B,H29C)
4.d Idealised tetrahedral OH refined as rotating group:
 O14(H14), O13(H13), O15(H15)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.52735(2) 0.74061(2) 0.52498(2) 0.01110(6) Uani 1 1 d . . . . .
Co1 Co 0.56806(3) 0.42844(6) 0.58469(4) 0.01113(14) Uani 1 1 d . . . . .
O5 O 0.49173(17) 0.4531(4) 0.6430(2) 0.0149(8) Uani 1 1 d . . . . .
O1 O 0.53283(16) 0.5207(4) 0.4959(2) 0.0145(8) Uani 1 1 d . . . . .
O2 O 0.59230(17) 0.2958(4) 0.6677(2) 0.0159(8) Uani 1 1 d . . . . .
O3 O 0.50205(18) 0.6783(4) 0.3950(2) 0.0170(8) Uani 1 1 d . . . . .
O12 O 0.65357(17) 0.4028(4) 0.5434(2) 0.0230(10) Uani 1 1 d . . . . .
H12 H 0.667818 0.475174 0.516869 0.028 Uiso 1 1 calc R U . . .
O10 O 0.47761(15) 0.9299(4) 0.5727(2) 0.0149(8) Uani 1 1 d . . . . .
N1 N 0.5414(2) 0.2526(4) 0.5422(2) 0.0101(12) Uani 1 1 d . . . . .
N3 N 0.5850(2) 0.0829(4) 0.6991(3) 0.0166(10) Uani 1 1 d . . . . .
H3A H 0.601624 0.097136 0.741020 0.020 Uiso 1 1 calc R U . . .
H3B H 0.573772 0.003953 0.687470 0.020 Uiso 1 1 calc R U . . .
O14 O 0.3222(2) 0.8608(4) 0.3025(2) 0.0252(10) Uani 1 1 d . . . . .
H14 H 0.327912 0.814904 0.339098 0.038 Uiso 1 1 calc R U . . .
C25 C 0.6075(3) 0.8735(6) 0.4369(3) 0.0137(12) Uani 1 1 d . . . . .
O9 O 0.55818(17) 0.9245(4) 0.4529(2) 0.0164(8) Uani 1 1 d . . . . .
O7 O 0.59258(17) 0.8308(4) 0.6189(2) 0.0143(9) Uani 1 1 d . . . . .
O13 O 0.3352(2) 0.7069(5) 0.4203(3) 0.0356(12) Uani 1 1 d . . . . .
H13 H 0.363125 0.736515 0.444076 0.053 Uiso 1 1 calc R U . . .
O15 O 0.6987(2) 0.5675(4) 0.4504(3) 0.0279(10) Uani 1 1 d . . . . .
H15 H 0.682933 0.641078 0.450887 0.042 Uiso 1 1 calc R U . . .
O6 O 0.59641(17) 0.6216(3) 0.6017(2) 0.0163(9) Uani 1 1 d . . . . .
O8 O 0.62042(18) 0.7628(4) 0.4610(3) 0.0190(9) Uani 1 1 d . . . . .
O11 O 0.42857(17) 0.8169(4) 0.4932(2) 0.0178(8) Uani 1 1 d . . . . .
C6 C 0.5076(2) 0.3280(5) 0.4247(3) 0.0140(11) Uani 1 1 d . . . . .
N2 N 0.55148(19) 0.1517(4) 0.5883(3) 0.0142(9) Uani 1 1 d . U . . .
H2 H 0.542182 0.071245 0.577112 0.017 Uiso 1 1 calc R U . . .
C21 C 0.3776(2) 1.0015(6) 0.5448(3) 0.0229(15) Uani 1 1 d . . . . .
C20 C 0.4310(2) 0.9117(5) 0.5366(3) 0.0165(13) Uani 1 1 d . . . . .
C7 C 0.5207(2) 0.2299(5) 0.4791(4) 0.0132(12) Uani 1 1 d . . . . .
H7 H 0.513246 0.141577 0.466877 0.016 Uiso 1 1 calc R U . . .
C1 C 0.5135(2) 0.4635(5) 0.4363(3) 0.0111(11) Uani 1 1 d . . . . .
C3 C 0.4777(2) 0.5002(6) 0.3125(3) 0.0187(12) Uani 1 1 d . . . . .
H3 H 0.467530 0.558912 0.274931 0.022 Uiso 1 1 calc R U . . .
C15 C 0.6167(2) 0.7244(5) 0.6312(3) 0.0140(11) Uani 1 1 d . . . . .
O4 O 0.46832(18) 0.6569(4) 0.6128(2) 0.0208(9) Uani 1 1 d . . . . .
C26 C 0.6509(2) 0.9458(6) 0.3886(3) 0.0187(12) Uani 1 1 d . . . . .
C5 C 0.4873(3) 0.2824(6) 0.3575(3) 0.0192(12) Uani 1 1 d . . . . .
H5 H 0.483131 0.191292 0.350352 0.023 Uiso 1 1 calc R U . . .
C13 C 0.3527(3) 0.5276(7) 0.6054(4) 0.0282(15) Uani 1 1 d . . . . .
H13A H 0.362251 0.452123 0.575269 0.042 Uiso 1 1 calc R U . . .
H13B H 0.357513 0.607697 0.577232 0.042 Uiso 1 1 calc R U . . .
H13C H 0.312332 0.520743 0.621788 0.042 Uiso 1 1 calc R U . . .
C16 C 0.6727(3) 0.7135(5) 0.6780(4) 0.0185(12) Uani 1 1 d . . . . .
C11 C 0.3939(2) 0.5312(5) 0.6719(3) 0.0177(12) Uani 1 1 d . . . . .
C8 C 0.5768(2) 0.1822(5) 0.6529(3) 0.0139(11) Uani 1 1 d . . . . .
C10 C 0.4565(3) 0.5477(5) 0.6410(3) 0.0150(11) Uani 1 1 d . . . . .
C17 C 0.6806(3) 0.5756(6) 0.7081(4) 0.0244(14) Uani 1 1 d . . . . .
H17A H 0.717586 0.570301 0.734087 0.037 Uiso 1 1 calc R U . . .
H17B H 0.680562 0.512761 0.668380 0.037 Uiso 1 1 calc R U . . .
H17C H 0.648613 0.555652 0.741224 0.037 Uiso 1 1 calc R U . . .
C14 C 0.3784(3) 0.6479(6) 0.7196(4) 0.0278(15) Uani 1 1 d . . . . .
H14A H 0.337128 0.643918 0.732321 0.042 Uiso 1 1 calc R U . . .
H14B H 0.386267 0.728874 0.693389 0.042 Uiso 1 1 calc R U . . .
H14C H 0.401899 0.645447 0.763642 0.042 Uiso 1 1 calc R U . . .
C23 C 0.3659(3) 1.0643(7) 0.4706(5) 0.0363(18) Uani 1 1 d . . . . .
H23A H 0.332006 1.121754 0.474012 0.054 Uiso 1 1 calc R U . . .
H23B H 0.358370 0.995858 0.434987 0.054 Uiso 1 1 calc R U . . .
H23C H 0.399891 1.115179 0.455775 0.054 Uiso 1 1 calc R U . . .
C22 C 0.3240(3) 0.9222(6) 0.5681(4) 0.0314(16) Uani 1 1 d . . . . .
H22A H 0.331721 0.879975 0.614506 0.047 Uiso 1 1 calc R U . . .
H22B H 0.315516 0.855620 0.531714 0.047 Uiso 1 1 calc R U . . .
H22C H 0.290485 0.980580 0.572947 0.047 Uiso 1 1 calc R U . . .
C12 C 0.3879(3) 0.4049(6) 0.7146(3) 0.0204(13) Uani 1 1 d . . . . .
H12A H 0.410296 0.411512 0.759384 0.031 Uiso 1 1 calc R U . . .
H12B H 0.402584 0.331993 0.685798 0.031 Uiso 1 1 calc R U . . .
H12C H 0.346860 0.390078 0.726147 0.031 Uiso 1 1 calc R U . . .
C32 C 0.2790(3) 0.8019(7) 0.2590(4) 0.0340(16) Uani 1 1 d . . . . .
H32A H 0.245023 0.781093 0.288577 0.051 Uiso 1 1 calc R U . . .
H32B H 0.294508 0.721686 0.237674 0.051 Uiso 1 1 calc R U . . .
H32C H 0.267680 0.862174 0.220464 0.051 Uiso 1 1 calc R U . . .
C18 C 0.6723(3) 0.8117(7) 0.7387(5) 0.041(2) Uani 1 1 d . . . . .
H18A H 0.635638 0.805045 0.765190 0.061 Uiso 1 1 calc R U . . .
H18B H 0.676307 0.899698 0.718778 0.061 Uiso 1 1 calc R U . . .
H18C H 0.704800 0.793924 0.771398 0.061 Uiso 1 1 calc R U . . .
C9 C 0.4807(3) 0.7676(5) 0.3403(4) 0.0210(13) Uani 1 1 d . . . . .
H9A H 0.505355 0.761826 0.297415 0.032 Uiso 1 1 calc R U . . .
H9B H 0.481604 0.856847 0.359145 0.032 Uiso 1 1 calc R U . . .
H9C H 0.440695 0.744378 0.327595 0.032 Uiso 1 1 calc R U . . .
C2 C 0.4969(2) 0.5463(5) 0.3783(3) 0.0133(11) Uani 1 1 d . . . . .
C30 C 0.6935(3) 0.2960(6) 0.5483(4) 0.0305(16) Uani 1 1 d . . . . .
H30A H 0.716518 0.304254 0.592501 0.046 Uiso 1 1 calc R U . . .
H30B H 0.719518 0.296983 0.506419 0.046 Uiso 1 1 calc R U . . .
H30C H 0.671926 0.213716 0.549231 0.046 Uiso 1 1 calc R U . . .
C4 C 0.4734(3) 0.3652(6) 0.3022(3) 0.0207(12) Uani 1 1 d . . . . .
H4 H 0.460973 0.331284 0.257162 0.025 Uiso 1 1 calc R U . . .
C24 C 0.3906(3) 1.1081(7) 0.5994(4) 0.0360(18) Uani 1 1 d . . . . .
H24A H 0.424520 1.158241 0.583536 0.054 Uiso 1 1 calc R U . . .
H24B H 0.398687 1.068686 0.646466 0.054 Uiso 1 1 calc R U . . .
H24C H 0.356971 1.166242 0.603445 0.054 Uiso 1 1 calc R U . . .
C33 C 0.6851(4) 0.5029(8) 0.3843(4) 0.044(2) Uani 1 1 d . . . . .
H33A H 0.642859 0.502128 0.377380 0.066 Uiso 1 1 calc R U . . .
H33B H 0.699526 0.413141 0.386041 0.066 Uiso 1 1 calc R U . . .
H33C H 0.703480 0.549174 0.344125 0.066 Uiso 1 1 calc R U . . .
C27 C 0.6292(4) 1.0841(8) 0.3718(6) 0.060(3) Uani 1 1 d . . . . .
H27A H 0.594098 1.079029 0.342088 0.090 Uiso 1 1 calc R U . . .
H27B H 0.659440 1.131914 0.345569 0.090 Uiso 1 1 calc R U . . .
H27C H 0.620374 1.129520 0.416906 0.090 Uiso 1 1 calc R U . . .
C28 C 0.7112(3) 0.9511(9) 0.4250(5) 0.051(2) Uani 1 1 d . . . . .
H28A H 0.708449 1.000480 0.470046 0.076 Uiso 1 1 calc R U . . .
H28B H 0.738907 0.993850 0.392596 0.076 Uiso 1 1 calc R U . . .
H28C H 0.724468 0.862292 0.435330 0.076 Uiso 1 1 calc R U . . .
C31 C 0.3412(4) 0.5679(9) 0.4133(5) 0.045(2) Uani 1 1 d . . . . .
H31A H 0.381026 0.542469 0.425810 0.068 Uiso 1 1 calc R U . . .
H31B H 0.332914 0.542091 0.363548 0.068 Uiso 1 1 calc R U . . .
H31C H 0.313901 0.524531 0.445946 0.068 Uiso 1 1 calc R U . . .
C19 C 0.7241(3) 0.7444(8) 0.6263(5) 0.041(2) Uani 1 1 d . . . . .
H19A H 0.718903 0.831548 0.605728 0.062 Uiso 1 1 calc R U . . .
H19B H 0.725033 0.679743 0.587430 0.062 Uiso 1 1 calc R U . . .
H19C H 0.760713 0.741207 0.653195 0.062 Uiso 1 1 calc R U . . .
C29 C 0.6558(4) 0.8704(10) 0.3178(5) 0.052(2) Uani 1 1 d . . . . .
H29A H 0.665257 0.779150 0.327971 0.078 Uiso 1 1 calc R U . . .
H29B H 0.686508 0.908909 0.288023 0.078 Uiso 1 1 calc R U . . .
H29C H 0.618730 0.874919 0.291877 0.078 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 O1 2.276(4) . ?
Ho1 O3 2.509(4) . ?
Ho1 O10 2.373(4) . ?
Ho1 O9 2.369(4) . ?
Ho1 O7 2.429(4) . ?
Ho1 O6 2.408(4) . ?
Ho1 O8 2.410(4) . ?
Ho1 O11 2.425(4) . ?
Ho1 O4 2.242(4) . ?
Co1 O5 2.036(4) . ?
Co1 O1 2.024(4) . ?
Co1 O2 2.087(4) . ?
Co1 O12 2.085(4) . ?
Co1 N1 2.020(4) . ?
Co1 O6 2.067(4) . ?
O5 C10 1.240(7) . ?
O1 C1 1.302(7) . ?
O2 C8 1.224(6) . ?
O3 C9 1.423(7) . ?
O3 C2 1.367(6) . ?
O12 H12 0.9300 . ?
O12 C30 1.404(7) . ?
O10 C20 1.251(6) . ?
N1 N2 1.334(6) . ?
N1 C7 1.260(8) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N3 C8 1.318(7) . ?
O14 H14 0.8200 . ?
O14 C32 1.387(8) . ?
C25 O9 1.258(7) . ?
C25 O8 1.231(7) . ?
C25 C26 1.502(8) . ?
O7 C15 1.220(7) . ?
O13 H13 0.8200 . ?
O13 C31 1.409(10) . ?
O15 H15 0.8200 . ?
O15 C33 1.399(9) . ?
O6 C15 1.251(6) . ?
O11 C20 1.239(7) . ?
C6 C7 1.427(8) . ?
C6 C1 1.385(7) . ?
C6 C5 1.383(8) . ?
N2 H2 0.8600 . ?
N2 C8 1.341(7) . ?
C21 C20 1.512(7) . ?
C21 C23 1.512(9) . ?
C21 C22 1.510(8) . ?
C21 C24 1.490(8) . ?
C7 H7 0.9300 . ?
C1 C2 1.394(7) . ?
C3 H3 0.9300 . ?
C3 C2 1.354(8) . ?
C3 C4 1.374(8) . ?
C15 C16 1.527(8) . ?
O4 C10 1.240(7) . ?
C26 C27 1.505(10) . ?
C26 C28 1.513(9) . ?
C26 C29 1.498(10) . ?
C5 H5 0.9300 . ?
C5 C4 1.341(8) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 C11 1.526(9) . ?
C16 C17 1.501(8) . ?
C16 C18 1.479(9) . ?
C16 C19 1.523(10) . ?
C11 C10 1.528(8) . ?
C11 C14 1.500(8) . ?
C11 C12 1.494(8) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C4 H4 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ho1 O3 63.35(13) . . ?
O1 Ho1 O10 152.78(13) . . ?
O1 Ho1 O9 127.82(14) . . ?
O1 Ho1 O7 119.51(13) . . ?
O1 Ho1 O6 67.47(13) . . ?
O1 Ho1 O8 86.02(13) . . ?
O1 Ho1 O11 107.55(13) . . ?
O10 Ho1 O3 115.89(13) . . ?
O10 Ho1 O7 74.35(13) . . ?
O10 Ho1 O6 119.51(14) . . ?
O10 Ho1 O8 120.91(13) . . ?
O10 Ho1 O11 53.10(13) . . ?
O9 Ho1 O3 74.99(13) . . ?
O9 Ho1 O10 73.46(13) . . ?
O9 Ho1 O7 85.40(14) . . ?
O9 Ho1 O6 121.17(14) . . ?
O9 Ho1 O8 53.51(13) . . ?
O9 Ho1 O11 83.76(13) . . ?
O7 Ho1 O3 153.18(13) . . ?
O6 Ho1 O3 124.61(13) . . ?
O6 Ho1 O7 52.18(12) . . ?
O6 Ho1 O8 76.25(14) . . ?
O6 Ho1 O11 152.72(14) . . ?
O8 Ho1 O3 76.50(15) . . ?
O8 Ho1 O7 77.14(15) . . ?
O8 Ho1 O11 130.95(14) . . ?
O11 Ho1 O3 69.26(13) . . ?
O11 Ho1 O7 127.28(13) . . ?
O4 Ho1 O1 80.38(14) . . ?
O4 Ho1 O3 116.19(15) . . ?
O4 Ho1 O10 76.13(14) . . ?
O4 Ho1 O9 149.37(14) . . ?
O4 Ho1 O7 89.96(15) . . ?
O4 Ho1 O6 77.62(15) . . ?
O4 Ho1 O8 153.56(14) . . ?
O4 Ho1 O11 75.11(14) . . ?
O5 Co1 Ho1 80.09(11) . . ?
O5 Co1 O2 85.57(16) . . ?
O5 Co1 O12 169.76(16) . . ?
O5 Co1 O6 94.00(16) . . ?
O1 Co1 Ho1 39.34(11) . . ?
O1 Co1 O5 91.56(15) . . ?
O1 Co1 O2 166.52(15) . . ?
O1 Co1 O12 97.61(16) . . ?
O1 Co1 O6 79.03(15) . . ?
O2 Co1 Ho1 151.60(11) . . ?
O12 Co1 Ho1 104.22(11) . . ?
O12 Co1 O2 86.52(16) . . ?
N1 Co1 Ho1 126.67(12) . . ?
N1 Co1 O5 93.08(19) . . ?
N1 Co1 O1 88.83(16) . . ?
N1 Co1 O2 78.20(16) . . ?
N1 Co1 O12 91.66(19) . . ?
N1 Co1 O6 166.09(18) . . ?
O6 Co1 Ho1 43.44(11) . . ?
O6 Co1 O2 114.28(15) . . ?
O6 Co1 O12 83.34(16) . . ?
C10 O5 Co1 128.3(4) . . ?
Co1 O1 Ho1 106.34(16) . . ?
C1 O1 Ho1 127.2(3) . . ?
C1 O1 Co1 126.3(3) . . ?
C8 O2 Co1 111.2(4) . . ?
C9 O3 Ho1 125.2(3) . . ?
C2 O3 Ho1 118.1(3) . . ?
C2 O3 C9 115.3(4) . . ?
Co1 O12 H12 114.1 . . ?
C30 O12 Co1 131.7(4) . . ?
C30 O12 H12 114.1 . . ?
C20 O10 Ho1 95.1(3) . . ?
N2 N1 Co1 112.0(3) . . ?
C7 N1 Co1 128.1(4) . . ?
C7 N1 N2 119.8(5) . . ?
H3A N3 H3B 120.0 . . ?
C8 N3 H3A 120.0 . . ?
C8 N3 H3B 120.0 . . ?
C32 O14 H14 109.5 . . ?
O9 C25 Ho1 59.0(3) . . ?
O9 C25 C26 121.0(5) . . ?
O8 C25 Ho1 60.8(3) . . ?
O8 C25 O9 119.7(5) . . ?
O8 C25 C26 119.3(5) . . ?
C26 C25 Ho1 179.7(5) . . ?
C25 O9 Ho1 94.0(3) . . ?
C15 O7 Ho1 94.1(3) . . ?
C31 O13 H13 109.5 . . ?
C33 O15 H15 109.5 . . ?
Co1 O6 Ho1 100.38(16) . . ?
C15 O6 Ho1 94.3(3) . . ?
C15 O6 Co1 162.3(4) . . ?
C25 O8 Ho1 92.8(4) . . ?
C20 O11 Ho1 92.9(3) . . ?
C1 C6 C7 123.7(5) . . ?
C5 C6 C7 116.8(5) . . ?
C5 C6 C1 119.5(5) . . ?
N1 N2 H2 121.7 . . ?
N1 N2 C8 116.6(4) . . ?
C8 N2 H2 121.7 . . ?
C20 C21 C23 107.5(5) . . ?
C22 C21 C20 110.6(5) . . ?
C22 C21 C23 109.3(5) . . ?
C24 C21 C20 109.8(5) . . ?
C24 C21 C23 109.1(5) . . ?
C24 C21 C22 110.5(6) . . ?
O10 C20 Ho1 58.3(2) . . ?
O10 C20 C21 122.0(5) . . ?
O11 C20 Ho1 60.7(3) . . ?
O11 C20 O10 118.9(5) . . ?
O11 C20 C21 119.1(5) . . ?
C21 C20 Ho1 178.0(4) . . ?
N1 C7 C6 125.6(5) . . ?
N1 C7 H7 117.2 . . ?
C6 C7 H7 117.2 . . ?
O1 C1 C6 126.4(5) . . ?
O1 C1 C2 117.1(5) . . ?
C6 C1 C2 116.5(5) . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.7(5) . . ?
C4 C3 H3 120.7 . . ?
O7 C15 Ho1 60.1(3) . . ?
O7 C15 O6 118.8(5) . . ?
O7 C15 C16 122.3(5) . . ?
O6 C15 Ho1 59.2(3) . . ?
O6 C15 C16 118.8(5) . . ?
C16 C15 Ho1 170.1(4) . . ?
C10 O4 Ho1 138.9(4) . . ?
C25 C26 C27 110.7(5) . . ?
C25 C26 C28 110.4(5) . . ?
C27 C26 C28 110.4(6) . . ?
C29 C26 C25 107.8(5) . . ?
C29 C26 C27 108.4(7) . . ?
C29 C26 C28 109.1(6) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 C6 122.3(5) . . ?
C4 C5 H5 118.9 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
C17 C16 C15 111.5(5) . . ?
C17 C16 C19 108.9(5) . . ?
C18 C16 C15 111.2(5) . . ?
C18 C16 C17 110.2(6) . . ?
C18 C16 C19 109.2(6) . . ?
C19 C16 C15 105.7(5) . . ?
C13 C11 C10 105.9(5) . . ?
C14 C11 C13 109.5(5) . . ?
C14 C11 C10 110.1(5) . . ?
C12 C11 C13 109.6(5) . . ?
C12 C11 C10 111.6(5) . . ?
C12 C11 C14 110.0(5) . . ?
O2 C8 N3 121.7(5) . . ?
O2 C8 N2 121.9(5) . . ?
N3 C8 N2 116.4(5) . . ?
O5 C10 C11 119.8(5) . . ?
O4 C10 O5 123.6(5) . . ?
O4 C10 C11 116.5(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
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 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O14 C32 H32A 109.5 . . ?
O14 C32 H32B 109.5 . . ?
O14 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 C9 H9A 109.5 . . ?
O3 C9 H9B 109.5 . . ?
O3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O3 C2 C1 112.9(5) . . ?
C3 C2 O3 123.8(5) . . ?
C3 C2 C1 123.4(5) . . ?
O12 C30 H30A 109.5 . . ?
O12 C30 H30B 109.5 . . ?
O12 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.7(6) . . ?
C5 C4 H4 120.2 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O15 C33 H33A 109.5 . . ?
O15 C33 H33B 109.5 . . ?
O15 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O13 C31 H31A 109.5 . . ?
O13 C31 H31B 109.5 . . ?
O13 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ho1 O1 C1 C6 -167.8(4) . . . . ?
Ho1 O1 C1 C2 12.0(7) . . . . ?
Ho1 O3 C2 C1 -6.9(6) . . . . ?
Ho1 O3 C2 C3 173.1(4) . . . . ?
Ho1 O10 C20 O11 -2.0(5) . . . . ?
Ho1 O10 C20 C21 177.7(5) . . . . ?
Ho1 O7 C15 O6 -7.7(6) . . . . ?
Ho1 O7 C15 C16 168.8(5) . . . . ?
Ho1 O6 C15 O7 7.8(6) . . . . ?
Ho1 O6 C15 C16 -168.8(5) . . . . ?
Ho1 O11 C20 O10 1.9(5) . . . . ?
Ho1 O11 C20 C21 -177.7(5) . . . . ?
Ho1 O4 C10 O5 26.7(10) . . . . ?
Ho1 O4 C10 C11 -151.0(4) . . . . ?
Co1 O5 C10 O4 -14.8(8) . . . . ?
Co1 O5 C10 C11 162.9(4) . . . . ?
Co1 O1 C1 C6 7.1(8) . . . . ?
Co1 O1 C1 C2 -173.2(4) . . . . ?
Co1 O2 C8 N3 -176.7(4) . . . . ?
Co1 O2 C8 N2 4.3(6) . . . . ?
Co1 N1 N2 C8 -0.1(6) . . . . ?
Co1 N1 C7 C6 -4.6(9) . . . . ?
Co1 O6 C15 Ho1 -146.0(13) . . . . ?
Co1 O6 C15 O7 -138.2(10) . . . . ?
Co1 O6 C15 C16 45.1(15) . . . . ?
O1 C1 C2 O3 -1.9(7) . . . . ?
O1 C1 C2 C3 178.0(5) . . . . ?
N1 N2 C8 O2 -3.0(8) . . . . ?
N1 N2 C8 N3 178.0(5) . . . . ?
O9 C25 O8 Ho1 0.2(6) . . . . ?
O9 C25 C26 C27 5.9(9) . . . . ?
O9 C25 C26 C28 128.4(6) . . . . ?
O9 C25 C26 C29 -112.5(7) . . . . ?
O7 C15 C16 C17 158.7(6) . . . . ?
O7 C15 C16 C18 35.3(9) . . . . ?
O7 C15 C16 C19 -83.1(7) . . . . ?
O6 C15 C16 C17 -24.8(8) . . . . ?
O6 C15 C16 C18 -148.2(6) . . . . ?
O6 C15 C16 C19 93.4(7) . . . . ?
O8 C25 O9 Ho1 -0.2(6) . . . . ?
O8 C25 C26 C27 -174.1(7) . . . . ?
O8 C25 C26 C28 -51.7(8) . . . . ?
O8 C25 C26 C29 67.4(8) . . . . ?
C6 C1 C2 O3 177.8(5) . . . . ?
C6 C1 C2 C3 -2.2(8) . . . . ?
C6 C5 C4 C3 -1.9(9) . . . . ?
N2 N1 C7 C6 179.7(5) . . . . ?
C7 N1 N2 C8 176.2(5) . . . . ?
C7 C6 C1 O1 2.0(9) . . . . ?
C7 C6 C1 C2 -177.8(5) . . . . ?
C7 C6 C5 C4 179.8(6) . . . . ?
C1 C6 C7 N1 -3.4(9) . . . . ?
C1 C6 C5 C4 0.6(9) . . . . ?
C26 C25 O9 Ho1 179.7(5) . . . . ?
C26 C25 O8 Ho1 -179.7(5) . . . . ?
C5 C6 C7 N1 177.4(6) . . . . ?
C5 C6 C1 O1 -178.9(5) . . . . ?
C5 C6 C1 C2 1.4(8) . . . . ?
C13 C11 C10 O5 -108.1(6) . . . . ?
C13 C11 C10 O4 69.7(6) . . . . ?
C14 C11 C10 O5 133.6(6) . . . . ?
C14 C11 C10 O4 -48.6(7) . . . . ?
C23 C21 C20 O10 119.1(6) . . . . ?
C23 C21 C20 O11 -61.2(7) . . . . ?
C22 C21 C20 O10 -121.7(6) . . . . ?
C22 C21 C20 O11 58.0(8) . . . . ?
C12 C11 C10 O5 11.2(8) . . . . ?
C12 C11 C10 O4 -171.0(5) . . . . ?
C9 O3 C2 C1 -174.6(5) . . . . ?
C9 O3 C2 C3 5.4(8) . . . . ?
C2 C3 C4 C5 1.1(9) . . . . ?
C4 C3 C2 O3 -179.1(5) . . . . ?
C4 C3 C2 C1 1.0(9) . . . . ?
C24 C21 C20 O10 0.5(8) . . . . ?
C24 C21 C20 O11 -179.9(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.823(11)
2 0.177(11)
_vrf_PLAT417_complex_4           
;
PROBLEM: Short Inter D-H..H-D       H12      ..H15      .       2.08 Ang.
RESPONSE: H-atoms were not located accurately using X-ray data because these 
atoms have low scattering power. This alert is related to one disordered H from 
solvent methanol molecule and a disordered H from coordinated methanol molecule.
;
# end Validation Response Form
####################################################################### 
# 
# 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_complex_2
_database_code_depnum_ccdc_archive 'CCDC 2064792'
loop_
_audit_author_name
_audit_author_address
'Mousumi Biswas'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2021-04-03 deposited with the CCDC.	2021-04-13 downloaded from the CCDC.
;
_audit_creation_date             2020-03-05
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H50 Co N3 O12 Tb, 3(C H4 O)'
_chemical_formula_sum            'C33 H62 Co N3 O15 Tb'
_chemical_formula_weight         958.70
_chemical_absolute_configuration ?
_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'
Tb Tb -0.1723 4.1537 '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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   22.380(4)
_cell_length_b                   10.198(2)
_cell_length_c                   18.341(4)
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 90.00(3)
_cell_angle_gamma                90.00(3)
_cell_volume                     4186.0(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    47283
_cell_measurement_temperature    160.15
_cell_measurement_theta_max      25.246
_cell_measurement_theta_min      1.820
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.138
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1972
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            47283
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.246
_diffrn_reflns_theta_min         1.820
_diffrn_ambient_temperature      160.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.922
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                7146
_reflns_number_total             7480
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.087(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         7480
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0299
_refine_ls_restrained_S_all      1.073
_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)+(0.0099P)²+11.9244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0642
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.913(13)
 0.087(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H12 of O12, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H15 of O15, H14 of O14, H13 of O13
3. Uiso/Uaniso restraints and constraints
Uanis(C23) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Aromatic/amide H refined with riding coordinates:
 O12(H12), C7(H7), C4(H4), C5(H5), C3(H3), N2(H2)
4.b X=CH2 refined with riding coordinates:
 N3(H3A,H3B)
4.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C28(H28A,H28B,H28C), C14(H14A,H14B,H14C), C17(H17A,H17B,
 H17C), C27(H27A,H27B,H27C), C32(H32A,H32B,H32C), C12(H12A,H12B,H12C), C19(H19A,
 H19B,H19C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C29(H29A,H29B,H29C),
 C33(H33A,H33B,H33C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C9(H9A,H9B,H9C),
  C22(H22A,H22B,H22C), C18(H18A,H18B,H18C)
4.d Idealised tetrahedral OH refined as rotating group:
 O14(H14), O15(H15), O13(H13)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.47319(2) 0.74116(2) 0.52508(3) 0.01125(8) Uani 1 1 d . . . . .
Co1 Co 0.43245(4) 0.42835(8) 0.58563(5) 0.01080(18) Uani 1 1 d . . . . .
O5 O 0.5091(2) 0.4526(5) 0.6434(2) 0.0146(11) Uani 1 1 d . . . . .
O2 O 0.4081(2) 0.2962(4) 0.6686(3) 0.0139(10) Uani 1 1 d . . . . .
O12 O 0.3468(2) 0.4031(5) 0.5447(3) 0.0212(12) Uani 1 1 d . . . . .
H12 H 0.332568 0.474113 0.518067 0.025 Uiso 1 1 calc R U . . .
N1 N 0.4586(3) 0.2524(5) 0.5436(3) 0.0110(15) Uani 1 1 d . . . . .
O14 O 0.6779(2) 0.8601(5) 0.3035(3) 0.0257(12) Uani 1 1 d . . . . .
H14 H 0.670732 0.812411 0.338423 0.038 Uiso 1 1 calc R U . . .
O3 O 0.4984(2) 0.6756(4) 0.3947(3) 0.0165(10) Uani 1 1 d . . . . .
O15 O 0.3013(2) 0.5686(5) 0.4523(3) 0.0265(12) Uani 1 1 d . . . . .
H15 H 0.315330 0.642787 0.451348 0.040 Uiso 1 1 calc R U . . .
O1 O 0.4674(2) 0.5189(4) 0.4964(2) 0.0145(10) Uani 1 1 d . . . . .
O9 O 0.4418(2) 0.9255(4) 0.4520(3) 0.0164(10) Uani 1 1 d . . . . .
O8 O 0.3790(2) 0.7650(4) 0.4615(3) 0.0180(10) Uani 1 1 d . . . . .
O6 O 0.4044(2) 0.6214(4) 0.6031(3) 0.0158(11) Uani 1 1 d . . . . .
O10 O 0.52336(19) 0.9323(4) 0.5723(3) 0.0152(10) Uani 1 1 d . . . . .
C20 C 0.3918(3) 0.8750(7) 0.4370(4) 0.0140(16) Uani 1 1 d . . . . .
C6 C 0.4920(3) 0.3264(7) 0.4254(4) 0.0139(14) Uani 1 1 d . . . . .
N3 N 0.4151(3) 0.0842(5) 0.7005(3) 0.0165(13) Uani 1 1 d . . . . .
H3A H 0.398809 0.098295 0.742273 0.020 Uiso 1 1 calc R U . . .
H3B H 0.426093 0.006249 0.688717 0.020 Uiso 1 1 calc R U . . .
O13 O 0.6660(3) 0.7063(6) 0.4217(3) 0.0336(14) Uani 1 1 d . . . . .
H13 H 0.636663 0.738000 0.441849 0.050 Uiso 1 1 calc R U . . .
O7 O 0.4082(2) 0.8308(5) 0.6215(3) 0.0145(11) Uani 1 1 d . . . . .
C1 C 0.4863(3) 0.4622(6) 0.4366(4) 0.0111(14) Uani 1 1 d . . . . .
O11 O 0.5726(2) 0.8195(5) 0.4927(3) 0.0189(11) Uani 1 1 d . . . . .
O4 O 0.5333(2) 0.6554(5) 0.6127(3) 0.0191(11) Uani 1 1 d . . . . .
C7 C 0.4793(3) 0.2279(7) 0.4803(4) 0.0147(17) Uani 1 1 d . . . . .
H7 H 0.486765 0.140750 0.468475 0.018 Uiso 1 1 calc R U . . .
C13 C 0.6482(4) 0.5246(9) 0.6066(4) 0.030(2) Uani 1 1 d . . . . .
H13A H 0.689031 0.523482 0.622593 0.046 Uiso 1 1 calc R U . . .
H13B H 0.641479 0.600368 0.576644 0.046 Uiso 1 1 calc R U . . .
H13C H 0.639979 0.446732 0.578979 0.046 Uiso 1 1 calc R U . . .
C25 C 0.5701(3) 0.9150(6) 0.5372(4) 0.0149(15) Uani 1 1 d . . . . .
C21 C 0.3490(3) 0.9472(7) 0.3875(4) 0.0197(15) Uani 1 1 d . . . . .
C4 C 0.5257(3) 0.3623(7) 0.3028(4) 0.0213(16) Uani 1 1 d . . . . .
H4 H 0.538252 0.328516 0.258269 0.026 Uiso 1 1 calc R U . . .
C15 C 0.3838(3) 0.7241(7) 0.6334(4) 0.0131(14) Uani 1 1 d . . . . .
C5 C 0.5116(3) 0.2796(7) 0.3583(4) 0.0186(16) Uani 1 1 d . . . . .
H5 H 0.515141 0.189648 0.351276 0.022 Uiso 1 1 calc R U . . .
C16 C 0.3277(3) 0.7129(7) 0.6800(4) 0.0193(16) Uani 1 1 d . . . . .
C28 C 0.6345(4) 1.0671(9) 0.4713(5) 0.038(2) Uani 1 1 d . . . . .
H28A H 0.640744 1.000303 0.435238 0.057 Uiso 1 1 calc R U . . .
H28B H 0.669337 1.121771 0.474317 0.057 Uiso 1 1 calc R U . . .
H28C H 0.600612 1.119562 0.457838 0.057 Uiso 1 1 calc R U . . .
C10 C 0.5444(3) 0.5469(7) 0.6413(4) 0.0158(15) Uani 1 1 d . . . . .
C3 C 0.5214(3) 0.4973(7) 0.3125(4) 0.0191(15) Uani 1 1 d . . . . .
H3 H 0.530875 0.554560 0.274758 0.023 Uiso 1 1 calc R U . . .
C26 C 0.6231(3) 1.0037(7) 0.5447(4) 0.0236(19) Uani 1 1 d . . . . .
C14 C 0.6229(4) 0.6460(8) 0.7198(5) 0.0304(19) Uani 1 1 d . . . . .
H14A H 0.597847 0.646339 0.762267 0.046 Uiso 1 1 calc R U . . .
H14B H 0.616796 0.725498 0.692742 0.046 Uiso 1 1 calc R U . . .
H14C H 0.663988 0.640023 0.734347 0.046 Uiso 1 1 calc R U . . .
C17 C 0.3202(3) 0.5754(7) 0.7098(4) 0.0252(18) Uani 1 1 d . . . . .
H17A H 0.353864 0.553770 0.739935 0.038 Uiso 1 1 calc R U . . .
H17B H 0.317643 0.514303 0.670146 0.038 Uiso 1 1 calc R U . . .
H17C H 0.284270 0.570989 0.738365 0.038 Uiso 1 1 calc R U . . .
C2 C 0.5030(3) 0.5439(6) 0.3782(4) 0.0122(14) Uani 1 1 d . . . . .
C27 C 0.6768(3) 0.9246(8) 0.5674(5) 0.030(2) Uani 1 1 d . . . . .
H27A H 0.668900 0.882497 0.613208 0.046 Uiso 1 1 calc R U . . .
H27B H 0.710735 0.981598 0.572420 0.046 Uiso 1 1 calc R U . . .
H27C H 0.685136 0.859355 0.531065 0.046 Uiso 1 1 calc R U . . .
C32 C 0.7206(4) 0.8013(9) 0.2594(5) 0.036(2) Uani 1 1 d . . . . .
H32A H 0.728489 0.856435 0.218106 0.055 Uiso 1 1 calc R U . . .
H32B H 0.706083 0.717825 0.242981 0.055 Uiso 1 1 calc R U . . .
H32C H 0.756790 0.788978 0.286708 0.055 Uiso 1 1 calc R U . . .
C12 C 0.6123(3) 0.4041(7) 0.7155(4) 0.0206(16) Uani 1 1 d . . . . .
H12A H 0.597428 0.332401 0.686895 0.031 Uiso 1 1 calc R U . . .
H12B H 0.589398 0.411336 0.759582 0.031 Uiso 1 1 calc R U . . .
H12C H 0.653495 0.388526 0.727531 0.031 Uiso 1 1 calc R U . . .
C8 C 0.4231(3) 0.1824(6) 0.6545(4) 0.0142(14) Uani 1 1 d . . . . .
C19 C 0.2767(3) 0.7445(9) 0.6289(6) 0.042(2) Uani 1 1 d . . . . .
H19A H 0.239676 0.741997 0.655227 0.063 Uiso 1 1 calc R U . . .
H19B H 0.275667 0.681129 0.590177 0.063 Uiso 1 1 calc R U . . .
H19C H 0.282415 0.830475 0.608689 0.063 Uiso 1 1 calc R U . . .
C30 C 0.3065(3) 0.2979(8) 0.5500(5) 0.033(2) Uani 1 1 d . . . . .
H30A H 0.328318 0.217037 0.553431 0.049 Uiso 1 1 calc R U . . .
H30B H 0.281472 0.296018 0.507501 0.049 Uiso 1 1 calc R U . . .
H30C H 0.282164 0.308623 0.592682 0.049 Uiso 1 1 calc R U . . .
C11 C 0.6072(3) 0.5298(7) 0.6725(4) 0.0180(15) Uani 1 1 d . . . . .
C31 C 0.6582(4) 0.5704(10) 0.4144(5) 0.042(2) Uani 1 1 d . . . . .
H31A H 0.684739 0.525553 0.447055 0.063 Uiso 1 1 calc R U . . .
H31B H 0.666857 0.544829 0.365113 0.063 Uiso 1 1 calc R U . . .
H31C H 0.617635 0.547830 0.425901 0.063 Uiso 1 1 calc R U . . .
C29 C 0.6106(4) 1.1102(9) 0.5999(5) 0.040(2) Uani 1 1 d . . . . .
H29A H 0.576318 1.159872 0.584757 0.061 Uiso 1 1 calc R U . . .
H29B H 0.644579 1.167132 0.603502 0.061 Uiso 1 1 calc R U . . .
H29C H 0.602809 1.071130 0.646613 0.061 Uiso 1 1 calc R U . . .
C33 C 0.3147(4) 0.5031(9) 0.3856(5) 0.041(2) Uani 1 1 d . . . . .
H33A H 0.295440 0.547595 0.345941 0.062 Uiso 1 1 calc R U . . .
H33B H 0.300706 0.414259 0.387992 0.062 Uiso 1 1 calc R U . . .
H33C H 0.357184 0.503381 0.377954 0.062 Uiso 1 1 calc R U . . .
C23 C 0.3701(5) 1.0851(12) 0.3719(8) 0.086(5) Uani 1 1 d . U . . .
H23A H 0.403102 1.082309 0.338492 0.129 Uiso 1 1 calc R U . . .
H23B H 0.382505 1.126025 0.416486 0.129 Uiso 1 1 calc R U . . .
H23C H 0.338000 1.134647 0.350657 0.129 Uiso 1 1 calc R U . . .
C24 C 0.2888(4) 0.9516(12) 0.4241(7) 0.064(3) Uani 1 1 d . . . . .
H24A H 0.260251 0.990976 0.391813 0.096 Uiso 1 1 calc R U . . .
H24B H 0.291579 1.002570 0.467988 0.096 Uiso 1 1 calc R U . . .
H24C H 0.276354 0.864079 0.435875 0.096 Uiso 1 1 calc R U . . .
C9 C 0.5197(4) 0.7634(7) 0.3398(4) 0.0238(16) Uani 1 1 d . . . . .
H9A H 0.559921 0.740458 0.326947 0.036 Uiso 1 1 calc R U . . .
H9B H 0.518786 0.851579 0.358074 0.036 Uiso 1 1 calc R U . . .
H9C H 0.494612 0.757066 0.297461 0.036 Uiso 1 1 calc R U . . .
C22 C 0.3444(6) 0.8726(13) 0.3182(6) 0.072(4) Uani 1 1 d . . . . .
H22A H 0.380079 0.885215 0.290090 0.109 Uiso 1 1 calc R U . . .
H22B H 0.310522 0.903281 0.291012 0.109 Uiso 1 1 calc R U . . .
H22C H 0.339536 0.781037 0.328861 0.109 Uiso 1 1 calc R U . . .
N2 N 0.4490(2) 0.1521(5) 0.5901(3) 0.0153(12) Uani 1 1 d . U . . .
H2 H 0.458716 0.072895 0.579239 0.018 Uiso 1 1 calc R U . . .
C18 C 0.3286(4) 0.8102(9) 0.7411(5) 0.041(3) Uani 1 1 d . . . . .
H18A H 0.295659 0.793388 0.773402 0.061 Uiso 1 1 calc R U . . .
H18B H 0.325139 0.897275 0.721680 0.061 Uiso 1 1 calc R U . . .
H18C H 0.365421 0.802336 0.767539 0.061 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O3 2.545(5) . ?
Tb1 O1 2.330(5) . ?
Tb1 O9 2.414(5) . ?
Tb1 O8 2.422(5) . ?
Tb1 O6 2.431(5) . ?
Tb1 O10 2.410(5) . ?
Tb1 O7 2.465(5) . ?
Tb1 O11 2.438(5) . ?
Tb1 O4 2.271(5) . ?
Co1 O5 2.031(5) . ?
Co1 O2 2.105(5) . ?
Co1 O12 2.074(5) . ?
Co1 N1 2.039(5) . ?
Co1 O1 2.036(5) . ?
Co1 O6 2.092(5) . ?
O5 C10 1.245(8) . ?
O2 C8 1.235(8) . ?
O12 H12 0.9300 . ?
O12 C30 1.406(8) . ?
N1 C7 1.275(9) . ?
N1 N2 1.348(7) . ?
O14 H14 0.8200 . ?
O14 C32 1.388(10) . ?
O3 C2 1.381(8) . ?
O3 C9 1.430(8) . ?
O15 H15 0.8200 . ?
O15 C33 1.425(10) . ?
O1 C1 1.310(8) . ?
O9 C20 1.263(8) . ?
O8 C20 1.242(9) . ?
O6 C15 1.272(8) . ?
O10 C25 1.241(7) . ?
C20 C21 1.511(10) . ?
C6 C1 1.406(9) . ?
C6 C7 1.451(10) . ?
C6 C5 1.390(9) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N3 C8 1.322(9) . ?
O13 H13 0.8200 . ?
O13 C31 1.403(11) . ?
O7 C15 1.236(8) . ?
C1 C2 1.408(9) . ?
O11 C25 1.271(8) . ?
O4 C10 1.250(8) . ?
C7 H7 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 C11 1.518(10) . ?
C25 C26 1.497(9) . ?
C21 C23 1.510(13) . ?
C21 C24 1.506(12) . ?
C21 C22 1.484(13) . ?
C4 H4 0.9300 . ?
C4 C5 1.359(10) . ?
C4 C3 1.392(11) . ?
C15 C16 1.523(10) . ?
C5 H5 0.9300 . ?
C16 C17 1.515(10) . ?
C16 C19 1.512(11) . ?
C16 C18 1.498(11) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 C26 1.516(11) . ?
C10 C11 1.528(9) . ?
C3 H3 0.9300 . ?
C3 C2 1.360(10) . ?
C26 C27 1.507(10) . ?
C26 C29 1.511(10) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 C11 1.510(10) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 C11 1.510(10) . ?
C8 N2 1.351(9) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
N2 H2 0.8600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 O3 62.92(15) . . ?
O1 Tb1 O9 128.00(16) . . ?
O1 Tb1 O8 86.58(16) . . ?
O1 Tb1 O6 67.00(15) . . ?
O1 Tb1 O10 153.34(15) . . ?
O1 Tb1 O7 119.32(16) . . ?
O1 Tb1 O11 108.33(16) . . ?
O9 Tb1 O3 75.35(16) . . ?
O9 Tb1 O8 53.20(15) . . ?
O9 Tb1 O6 122.26(16) . . ?
O9 Tb1 O7 86.45(16) . . ?
O9 Tb1 O11 82.83(16) . . ?
O8 Tb1 O3 76.53(17) . . ?
O8 Tb1 O6 77.41(16) . . ?
O8 Tb1 O7 78.12(17) . . ?
O8 Tb1 O11 130.16(17) . . ?
O6 Tb1 O3 124.14(15) . . ?
O6 Tb1 O7 52.43(15) . . ?
O6 Tb1 O11 152.40(17) . . ?
O10 Tb1 O3 116.51(15) . . ?
O10 Tb1 O9 72.86(16) . . ?
O10 Tb1 O8 119.82(15) . . ?
O10 Tb1 O6 119.34(16) . . ?
O10 Tb1 O7 73.60(15) . . ?
O10 Tb1 O11 52.93(15) . . ?
O7 Tb1 O3 154.36(15) . . ?
O11 Tb1 O3 69.83(16) . . ?
O11 Tb1 O7 126.29(16) . . ?
O4 Tb1 O3 115.61(18) . . ?
O4 Tb1 O1 79.55(16) . . ?
O4 Tb1 O9 149.93(16) . . ?
O4 Tb1 O8 153.54(16) . . ?
O4 Tb1 O6 76.45(17) . . ?
O4 Tb1 O10 77.36(16) . . ?
O4 Tb1 O7 89.13(17) . . ?
O4 Tb1 O11 75.96(17) . . ?
O5 Co1 Tb1 80.47(14) . . ?
O5 Co1 O2 85.34(18) . . ?
O5 Co1 O12 169.76(19) . . ?
O5 Co1 N1 93.5(2) . . ?
O5 Co1 O1 92.30(18) . . ?
O5 Co1 O6 93.38(19) . . ?
O2 Co1 Tb1 151.74(13) . . ?
O12 Co1 Tb1 103.83(14) . . ?
O12 Co1 O2 86.77(18) . . ?
O12 Co1 O6 83.95(19) . . ?
N1 Co1 Tb1 127.42(15) . . ?
N1 Co1 O2 77.52(19) . . ?
N1 Co1 O12 91.1(2) . . ?
N1 Co1 O6 166.6(2) . . ?
O1 Co1 Tb1 39.73(13) . . ?
O1 Co1 O2 166.27(18) . . ?
O1 Co1 O12 96.89(19) . . ?
O1 Co1 N1 89.15(19) . . ?
O1 Co1 O6 79.13(18) . . ?
O6 Co1 Tb1 42.99(13) . . ?
O6 Co1 O2 114.49(18) . . ?
C10 O5 Co1 127.8(4) . . ?
C8 O2 Co1 112.3(4) . . ?
Co1 O12 H12 114.2 . . ?
C30 O12 Co1 131.5(5) . . ?
C30 O12 H12 114.2 . . ?
C7 N1 Co1 128.4(5) . . ?
C7 N1 N2 119.1(6) . . ?
N2 N1 Co1 112.5(4) . . ?
C32 O14 H14 109.5 . . ?
C2 O3 Tb1 118.6(4) . . ?
C2 O3 C9 115.4(5) . . ?
C9 O3 Tb1 124.9(4) . . ?
C33 O15 H15 109.5 . . ?
Co1 O1 Tb1 106.32(19) . . ?
C1 O1 Tb1 126.9(4) . . ?
C1 O1 Co1 126.6(4) . . ?
C20 O9 Tb1 93.5(4) . . ?
C20 O8 Tb1 93.7(4) . . ?
Co1 O6 Tb1 101.09(18) . . ?
C15 O6 Tb1 94.2(4) . . ?
C15 O6 Co1 161.9(5) . . ?
C25 O10 Tb1 95.3(4) . . ?
O9 C20 Tb1 59.7(3) . . ?
O9 C20 C21 119.6(6) . . ?
O8 C20 Tb1 60.0(4) . . ?
O8 C20 O9 119.6(6) . . ?
O8 C20 C21 120.8(6) . . ?
C21 C20 Tb1 178.3(5) . . ?
C1 C6 C7 124.2(6) . . ?
C5 C6 C1 119.8(6) . . ?
C5 C6 C7 116.0(6) . . ?
H3A N3 H3B 120.0 . . ?
C8 N3 H3A 120.0 . . ?
C8 N3 H3B 120.0 . . ?
C31 O13 H13 109.5 . . ?
C15 O7 Tb1 93.5(4) . . ?
O1 C1 C6 126.0(6) . . ?
O1 C1 C2 117.4(6) . . ?
C6 C1 C2 116.6(6) . . ?
C25 O11 Tb1 93.1(4) . . ?
C10 O4 Tb1 139.0(4) . . ?
N1 C7 C6 124.7(7) . . ?
N1 C7 H7 117.7 . . ?
C6 C7 H7 117.7 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
O10 C25 Tb1 58.7(3) . . ?
O10 C25 O11 118.6(6) . . ?
O10 C25 C26 122.3(6) . . ?
O11 C25 Tb1 60.0(3) . . ?
O11 C25 C26 119.1(6) . . ?
C26 C25 Tb1 178.0(5) . . ?
C23 C21 C20 111.7(7) . . ?
C24 C21 C20 108.2(7) . . ?
C24 C21 C23 109.6(9) . . ?
C22 C21 C20 108.0(7) . . ?
C22 C21 C23 109.7(10) . . ?
C22 C21 C24 109.5(9) . . ?
C5 C4 H4 119.9 . . ?
C5 C4 C3 120.1(7) . . ?
C3 C4 H4 119.9 . . ?
O6 C15 Tb1 59.1(3) . . ?
O6 C15 C16 118.8(6) . . ?
O7 C15 Tb1 60.6(4) . . ?
O7 C15 O6 119.2(6) . . ?
O7 C15 C16 121.9(6) . . ?
C16 C15 Tb1 169.4(5) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 C6 121.6(7) . . ?
C4 C5 H5 119.2 . . ?
C17 C16 C15 111.3(6) . . ?
C19 C16 C15 105.0(6) . . ?
C19 C16 C17 109.7(6) . . ?
C18 C16 C15 111.1(6) . . ?
C18 C16 C17 110.1(7) . . ?
C18 C16 C19 109.5(7) . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
O5 C10 O4 124.9(6) . . ?
O5 C10 C11 119.0(6) . . ?
O4 C10 C11 116.1(6) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 C4 118.7(7) . . ?
C2 C3 H3 120.7 . . ?
C25 C26 C28 108.0(6) . . ?
C25 C26 C27 109.5(6) . . ?
C25 C26 C29 110.4(6) . . ?
C27 C26 C28 109.9(6) . . ?
C27 C26 C29 110.3(7) . . ?
C29 C26 C28 108.6(7) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C2 C1 112.9(6) . . ?
C3 C2 O3 123.9(6) . . ?
C3 C2 C1 123.2(6) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O14 C32 H32A 109.5 . . ?
O14 C32 H32B 109.5 . . ?
O14 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
O2 C8 N3 122.7(6) . . ?
O2 C8 N2 121.0(6) . . ?
N3 C8 N2 116.4(6) . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O12 C30 H30A 109.5 . . ?
O12 C30 H30B 109.5 . . ?
O12 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C13 C11 C10 105.2(6) . . ?
C14 C11 C13 110.1(7) . . ?
C14 C11 C10 109.9(6) . . ?
C14 C11 C12 110.4(6) . . ?
C12 C11 C13 109.9(6) . . ?
C12 C11 C10 111.3(6) . . ?
O13 C31 H31A 109.5 . . ?
O13 C31 H31B 109.5 . . ?
O13 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O15 C33 H33A 109.5 . . ?
O15 C33 H33B 109.5 . . ?
O15 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O3 C9 H9A 109.5 . . ?
O3 C9 H9B 109.5 . . ?
O3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
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 . . ?
N1 N2 C8 116.6(5) . . ?
N1 N2 H2 121.7 . . ?
C8 N2 H2 121.7 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O3 C2 C1 6.4(7) . . . . ?
Tb1 O3 C2 C3 -173.9(5) . . . . ?
Tb1 O1 C1 C6 168.1(5) . . . . ?
Tb1 O1 C1 C2 -11.4(8) . . . . ?
Tb1 O9 C20 O8 -0.2(7) . . . . ?
Tb1 O9 C20 C21 -178.3(6) . . . . ?
Tb1 O8 C20 O9 0.2(7) . . . . ?
Tb1 O8 C20 C21 178.2(6) . . . . ?
Tb1 O6 C15 O7 -8.5(7) . . . . ?
Tb1 O6 C15 C16 168.0(6) . . . . ?
Tb1 O10 C25 O11 3.1(6) . . . . ?
Tb1 O10 C25 C26 -177.9(6) . . . . ?
Tb1 O7 C15 O6 8.4(7) . . . . ?
Tb1 O7 C15 C16 -168.0(6) . . . . ?
Tb1 O11 C25 O10 -3.0(6) . . . . ?
Tb1 O11 C25 C26 177.9(6) . . . . ?
Tb1 O4 C10 O5 -24.9(12) . . . . ?
Tb1 O4 C10 C11 152.4(5) . . . . ?
Tb1 C15 C16 C17 101(3) . . . . ?
Tb1 C15 C16 C19 -18(3) . . . . ?
Tb1 C15 C16 C18 -136(2) . . . . ?
Co1 O5 C10 O4 14.0(10) . . . . ?
Co1 O5 C10 C11 -163.2(4) . . . . ?
Co1 O2 C8 N3 176.5(5) . . . . ?
Co1 O2 C8 N2 -3.5(8) . . . . ?
Co1 N1 C7 C6 4.1(11) . . . . ?
Co1 N1 N2 C8 1.3(7) . . . . ?
Co1 O1 C1 C6 -7.1(9) . . . . ?
Co1 O1 C1 C2 173.4(4) . . . . ?
Co1 O6 C15 Tb1 147.8(15) . . . . ?
Co1 O6 C15 O7 139.3(12) . . . . ?
Co1 O6 C15 C16 -44.2(18) . . . . ?
O5 C10 C11 C13 107.6(7) . . . . ?
O5 C10 C11 C14 -133.9(7) . . . . ?
O5 C10 C11 C12 -11.4(9) . . . . ?
O2 C8 N2 N1 1.6(9) . . . . ?
O1 C1 C2 O3 2.1(8) . . . . ?
O1 C1 C2 C3 -177.6(6) . . . . ?
O9 C20 C21 C23 -9.1(11) . . . . ?
O9 C20 C21 C24 -129.9(8) . . . . ?
O9 C20 C21 C22 111.6(9) . . . . ?
O8 C20 C21 C23 172.9(9) . . . . ?
O8 C20 C21 C24 52.1(10) . . . . ?
O8 C20 C21 C22 -66.4(10) . . . . ?
O6 C15 C16 C17 25.1(9) . . . . ?
O6 C15 C16 C19 -93.5(8) . . . . ?
O6 C15 C16 C18 148.3(7) . . . . ?
O10 C25 C26 C28 -117.9(7) . . . . ?
O10 C25 C26 C27 122.5(7) . . . . ?
O10 C25 C26 C29 0.8(10) . . . . ?
C6 C1 C2 O3 -177.5(6) . . . . ?
C6 C1 C2 C3 2.8(10) . . . . ?
N3 C8 N2 N1 -178.4(6) . . . . ?
O7 C15 C16 C17 -158.4(7) . . . . ?
O7 C15 C16 C19 82.9(9) . . . . ?
O7 C15 C16 C18 -35.3(10) . . . . ?
C1 C6 C7 N1 3.8(11) . . . . ?
C1 C6 C5 C4 0.2(11) . . . . ?
O11 C25 C26 C28 61.1(8) . . . . ?
O11 C25 C26 C27 -58.5(9) . . . . ?
O11 C25 C26 C29 179.8(7) . . . . ?
O4 C10 C11 C13 -69.8(8) . . . . ?
O4 C10 C11 C14 48.6(8) . . . . ?
O4 C10 C11 C12 171.2(6) . . . . ?
C7 N1 N2 C8 -175.5(6) . . . . ?
C7 C6 C1 O1 -2.2(11) . . . . ?
C7 C6 C1 C2 177.4(6) . . . . ?
C7 C6 C5 C4 -179.1(7) . . . . ?
C4 C3 C2 O3 178.4(6) . . . . ?
C4 C3 C2 C1 -1.9(11) . . . . ?
C5 C6 C1 O1 178.6(6) . . . . ?
C5 C6 C1 C2 -1.8(10) . . . . ?
C5 C6 C7 N1 -176.9(7) . . . . ?
C5 C4 C3 C2 0.1(11) . . . . ?
C3 C4 C5 C6 0.7(11) . . . . ?
C9 O3 C2 C1 174.7(6) . . . . ?
C9 O3 C2 C3 -5.6(10) . . . . ?
N2 N1 C7 C6 -179.7(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.913(13)
2 0.087(13)
_vrf_PLAT220_complex_2           
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        7.8 Ratio
RESPONSE: This reflects the large thermal motion of the outer carbons on t-Butyl groups.
;
# end Validation Response Form
