# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_p76_gold_ad_19_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2194864'
loop_
_audit_author_name
_audit_author_address
'Sourav Das'
;IITRAM
India
;
_audit_update_record             
;
2022-08-04 deposited with the CCDC.	2024-03-18 downloaded from the CCDC.
;
_audit_creation_date             2020-12-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H42 Dy N4 O10 Zn2, N O3'
_chemical_formula_sum            'C42 H42 Dy N5 O13 Zn2'
_chemical_formula_weight         1118.04
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.027(4)
_cell_length_b                   20.800(6)
_cell_length_c                   18.417(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.674(8)
_cell_angle_gamma                90
_cell_volume                     4414(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.499
_cell_measurement_theta_min      2.060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.823
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            golden
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2236
_exptl_crystal_size_max          0.042
_exptl_crystal_size_min          0.034
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33793
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.060
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7311
_reflns_number_total             8209
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         3.050
_refine_diff_density_min         -1.934
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         8209
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.037
_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)+(0.0391P)²+18.5155P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0963
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H28(0.022) H12(0.029) H19(0.026) H18A(0.027) H18B(0.027)
 H20(0.029) H10(0.025) H21(0.028) H36A(0.029) H36B(0.029) H15(0.028) H30(0.026)
 H3(0.033) H33(0.028) H5(0.032) H7(0.031) H23(0.035) H25(0.033) H9(0.058)
 H24(0.038) H10A(0.069) H6(0.033) H40A(0.047) H40B(0.047) H40C(0.047)
 H14A(0.052) H14B(0.052) H14C(0.052) H2(0.033) H1(0.031) H38A(0.112)
 H38B(0.112) H38C(0.112) H32A(0.045) H32B(0.045) H32C(0.045) H41A(0.103)
 H41B(0.103) H41C(0.103) H42A(0.112) H42B(0.112) H42C(0.112)
 Fixed X: H28(0.276401) H12(0.285303) H19(0.732074) H18A(0.695966)
 H18B(0.75478) H20(0.682539) H10(0.336841) H21(0.487382) H36A(0.638348)
 H36B(0.675706) H15(0.49899) H30(0.218734) H3(0.523121) H33(0.43538)
 H5(0.324312) H7(0.264138) H23(0.272934) H25(0.201741) H24(0.140875)
 H6(0.201454) H40A(0.941755) H40B(0.91183) H40C(0.837507) H14A(0.25724)
 H14B(0.305126) H14C(0.210297) H2(0.708806) H1(0.761111) H38A(0.955066)
 H38B(0.982477) H38C(1.044673) H32A(0.199765) H32B(0.139097) H32C(0.227661)
 H41A(1.018572) H41B(1.050062) H41C(0.920706) H42A(0.920551) H42B(1.050703)
 H42C(0.969795)
 Fixed Y: H28(0.779358) H12(0.639624) H19(0.918535) H18A(0.786254)
 H18B(0.71896) H20(0.99922) H10(0.564169) H21(1.022468) H36A(0.611971)
 H36B(0.685298) H15(0.778731) H30(0.697177) H3(0.335566) H33(0.590908)
 H5(0.343198) H7(0.491381) H23(0.997023) H25(0.857802) H24(0.937009)
 H6(0.397805) H40A(0.890634) H40B(0.938454) H40C(0.940993) H14A(0.784344)
 H14B(0.745193) H14C(0.713368) H2(0.378507) H1(0.471775) H38A(0.482192)
 H38B(0.549748) H38C(0.531067) H32A(0.598345) H32B(0.607973) H32C(0.549723)
 H41A(0.823296) H41B(0.798262) H41C(0.821218) H42A(0.609142) H42B(0.635732)
 H42C(0.6546)
 Fixed Z: H28(0.382812) H12(0.515792) H19(0.583745) H18A(0.625736)
 H18B(0.615844) H20(0.658485) H10(0.445342) H21(0.642665) H36A(0.250603)
 H36B(0.270386) H15(0.626064) H30(0.302414) H3(0.230851) H33(0.220973)
 H5(0.256297) H7(0.383296) H23(0.574529) H25(0.413594) H24(0.48509)
 H6(0.311844) H40A(0.370729) H40B(0.430569) H40C(0.34329) H14A(0.581348)
 H14B(0.658864) H14C(0.588757) H2(0.250292) H1(0.323402) H38A(0.589904)
 H38B(0.632924) H38C(0.569802) H32A(0.158537) H32B(0.224577) H32C(0.228807)
 H41A(0.543255) H41B(0.628926) H41C(0.586533) H42A(0.352649) H42B(0.381402)
 H42C(0.298902)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.78521(2) 0.70584(2) 0.44939(2) 0.02019(8) Uani 1 1 d D . . . .
O12 O 1.0566(6) 0.6973(4) 0.8181(4) 0.121(3) Uani 1 1 d . . . . .
Zn2 Zn 0.60246(4) 0.82416(2) 0.44958(3) 0.01716(12) Uani 1 1 d . . . . .
Zn1 Zn 0.64763(4) 0.56614(2) 0.42045(3) 0.01872(12) Uani 1 1 d . . . . .
O3 O 0.5961(3) 0.74862(14) 0.37339(16) 0.0188(6) Uani 1 1 d . . . . .
O2 O 0.7221(3) 0.77504(14) 0.52449(17) 0.0198(6) Uani 1 1 d . . . . .
O1 O 0.6456(3) 0.64420(14) 0.49335(17) 0.0200(6) Uani 1 1 d . . . . .
O4 O 0.7126(3) 0.62769(14) 0.36057(17) 0.0222(7) Uani 1 1 d . . . . .
O6 O 0.7864(3) 0.52378(15) 0.49368(18) 0.0261(7) Uani 1 1 d . . . . .
O8 O 0.6978(3) 0.88372(14) 0.40539(17) 0.0218(7) Uani 1 1 d . . . . .
O7 O 0.8269(3) 0.80644(15) 0.4066(2) 0.0286(8) Uani 1 1 d . . . . .
O5 O 0.8864(3) 0.61570(16) 0.5081(2) 0.0297(8) Uani 1 1 d . . . . .
N4 N 0.4228(3) 0.82242(17) 0.4226(2) 0.0176(7) Uani 1 1 d . . . . .
N3 N 0.5733(3) 0.89385(17) 0.5272(2) 0.0189(8) Uani 1 1 d . . . . .
N1 N 0.6129(3) 0.48472(17) 0.3470(2) 0.0208(8) Uani 1 1 d . . . . .
N2 N 0.4771(3) 0.54656(17) 0.41843(19) 0.0189(8) Uani 1 1 d . . . . .
C17 C 0.5593(4) 0.6640(2) 0.5195(2) 0.0190(9) Uani 1 1 d . . . . .
C11 C 0.4478(4) 0.6344(2) 0.5009(2) 0.0184(9) Uani 1 1 d . . . . .
C35 C 0.5031(4) 0.7151(2) 0.3358(2) 0.0177(9) Uani 1 1 d . . . . .
C28 C 0.3554(4) 0.7783(2) 0.3830(2) 0.0180(9) Uani 1 1 d . . . . .
H28 H 0.276401 0.779358 0.382812 0.022 Uiso 1 1 calc R . . . .
C22 C 0.4209(4) 0.9539(2) 0.5603(2) 0.0199(9) Uani 1 1 d . . . . .
C34 C 0.5193(4) 0.6626(2) 0.2897(2) 0.0196(9) Uani 1 1 d . . . . .
C12 C 0.3589(4) 0.6602(2) 0.5291(3) 0.0238(10) Uani 1 1 d . . . . .
H12 H 0.285303 0.639624 0.515792 0.029 Uiso 1 1 calc R . . . .
C16 C 0.5768(4) 0.7187(2) 0.5685(2) 0.0211(9) Uani 1 1 d . . . . .
C19 C 0.6524(4) 0.9275(2) 0.5775(2) 0.0220(9) Uani 1 1 d . . . . .
H19 H 0.732074 0.918535 0.583745 0.026 Uiso 1 1 calc R . . . .
C27 C 0.4580(4) 0.9059(2) 0.5179(2) 0.0181(9) Uani 1 1 d . . . . .
C18 C 0.6950(4) 0.7506(2) 0.5900(2) 0.0224(9) Uani 1 1 d . . . . .
H18A H 0.695966 0.786254 0.625736 0.027 Uiso 1 1 calc R . . . .
H18B H 0.754780 0.718960 0.615844 0.027 Uiso 1 1 calc R . . . .
C8 C 0.4271(4) 0.4924(2) 0.3729(2) 0.0209(9) Uani 1 1 d . . . . .
C26 C 0.3752(4) 0.8689(2) 0.4622(2) 0.0198(9) Uani 1 1 d . . . . .
C31 C 0.3099(4) 0.6370(2) 0.2556(2) 0.0224(10) Uani 1 1 d . . . . .
C20 C 0.6235(4) 0.9762(2) 0.6226(2) 0.0245(10) Uani 1 1 d . . . . .
H20 H 0.682539 0.999220 0.658485 0.029 Uiso 1 1 calc R . . . .
C10 C 0.4141(4) 0.5790(2) 0.4529(2) 0.0212(9) Uani 1 1 d . . . . .
H10 H 0.336841 0.564169 0.445342 0.025 Uiso 1 1 calc R . . . .
C39 C 0.7956(4) 0.8635(2) 0.4001(3) 0.0230(10) Uani 1 1 d . . . . .
C21 C 0.5085(4) 0.9895(2) 0.6135(2) 0.0231(10) Uani 1 1 d . . . . .
H21 H 0.487382 1.022468 0.642665 0.028 Uiso 1 1 calc R . . . .
C9 C 0.5035(4) 0.4601(2) 0.3370(2) 0.0204(9) Uani 1 1 d . . . . .
C36 C 0.6413(4) 0.6470(2) 0.2875(2) 0.0241(10) Uani 1 1 d . . . . .
H36A H 0.638348 0.611971 0.250603 0.029 Uiso 1 1 calc R . . . .
H36B H 0.675706 0.685298 0.270386 0.029 Uiso 1 1 calc R . . . .
C29 C 0.3880(4) 0.7279(2) 0.3393(2) 0.0178(9) Uani 1 1 d . . . . .
C15 C 0.4854(4) 0.7420(2) 0.5941(2) 0.0232(10) Uani 1 1 d . . . . .
H15 H 0.498990 0.778731 0.626064 0.028 Uiso 1 1 calc R . . . .
C37 C 0.8747(4) 0.5582(2) 0.5245(3) 0.0260(10) Uani 1 1 d . . . . .
C30 C 0.2946(4) 0.6881(2) 0.2991(2) 0.0215(9) Uani 1 1 d . . . . .
H30 H 0.218734 0.697177 0.302414 0.026 Uiso 1 1 calc R . . . .
C13 C 0.3745(4) 0.7137(2) 0.5749(3) 0.0237(10) Uani 1 1 d . . . . .
C4 C 0.4634(4) 0.4043(2) 0.2926(2) 0.0243(10) Uani 1 1 d . . . . .
C3 C 0.5449(5) 0.3735(2) 0.2603(3) 0.0276(11) Uani 1 1 d . . . . .
H3 H 0.523121 0.335566 0.230851 0.033 Uiso 1 1 calc R . . . .
C33 C 0.4234(4) 0.6256(2) 0.2514(2) 0.0232(10) Uani 1 1 d . . . . .
H33 H 0.435380 0.590908 0.220973 0.028 Uiso 1 1 calc R . . . .
C5 C 0.3505(4) 0.3812(2) 0.2847(3) 0.0270(10) Uani 1 1 d . . . . .
H5 H 0.324312 0.343198 0.256297 0.032 Uiso 1 1 calc R . . . .
C7 C 0.3159(4) 0.4693(2) 0.3615(3) 0.0255(10) Uani 1 1 d . . . . .
H7 H 0.264138 0.491381 0.383296 0.031 Uiso 1 1 calc R . . . .
C23 C 0.2993(4) 0.9650(2) 0.5466(3) 0.0289(11) Uani 1 1 d . . . . .
H23 H 0.272934 0.997023 0.574529 0.035 Uiso 1 1 calc R . . . .
N5 N 1.0149(5) 0.6985(3) 0.7508(3) 0.0557(15) Uani 1 1 d . . . . .
C25 C 0.2580(4) 0.8815(2) 0.4506(3) 0.0271(10) Uani 1 1 d . . . . .
H25 H 0.201741 0.857802 0.413594 0.033 Uiso 1 1 calc R . . . .
O9 O 0.9599(3) 0.73484(18) 0.5532(2) 0.0384(9) Uani 1 1 d D . . . .
H9 H 0.992(4) 0.7090(10) 0.5910(17) 0.058 Uiso 1 1 d DR . . . .
C24 C 0.2215(4) 0.9295(2) 0.4936(3) 0.0318(11) Uani 1 1 d . . . . .
H24 H 0.140875 0.937009 0.485090 0.038 Uiso 1 1 calc R . . . .
O10 O 0.9325(4) 0.69905(17) 0.3814(3) 0.0457(11) Uani 1 1 d D . . . .
H10A H 0.946(5) 0.7292(18) 0.352(3) 0.069 Uiso 1 1 d DR . . . .
C6 C 0.2779(4) 0.4134(2) 0.3181(3) 0.0272(10) Uani 1 1 d . . . . .
H6 H 0.201454 0.397805 0.311844 0.033 Uiso 1 1 calc R . . . .
C40 C 0.8790(4) 0.9128(2) 0.3848(3) 0.0316(11) Uani 1 1 d . . . . .
H40A H 0.941755 0.890634 0.370729 0.047 Uiso 1 1 calc GR . . . .
H40B H 0.911830 0.938454 0.430569 0.047 Uiso 1 1 calc GR . . . .
H40C H 0.837507 0.940993 0.343290 0.047 Uiso 1 1 calc GR . . . .
C14 C 0.2783(5) 0.7416(3) 0.6035(3) 0.0344(12) Uani 1 1 d . . . . .
H14A H 0.257240 0.784344 0.581348 0.052 Uiso 1 1 calc GR . . . .
H14B H 0.305126 0.745193 0.658864 0.052 Uiso 1 1 calc GR . . . .
H14C H 0.210297 0.713368 0.588757 0.052 Uiso 1 1 calc GR . . . .
C2 C 0.6547(5) 0.3987(2) 0.2718(3) 0.0279(11) Uani 1 1 d . . . . .
H2 H 0.708806 0.378507 0.250292 0.033 Uiso 1 1 calc R . . . .
C1 C 0.6854(4) 0.4547(2) 0.3157(3) 0.0258(10) Uani 1 1 d . . . . .
H1 H 0.761111 0.471775 0.323402 0.031 Uiso 1 1 calc R . . . .
C38 C 0.9728(7) 0.5276(4) 0.5845(5) 0.0745(16) Uani 1 1 d . . . . .
H38A H 0.955066 0.482192 0.589904 0.112 Uiso 1 1 calc GR . . . .
H38B H 0.982477 0.549748 0.632924 0.112 Uiso 1 1 calc GR . . . .
H38C H 1.044673 0.531067 0.569802 0.112 Uiso 1 1 calc GR . . . .
O11 O 0.9518(11) 0.7426(8) 0.7356(6) 0.258(9) Uani 1 1 d . . . . .
O13 O 1.0208(7) 0.6678(3) 0.6964(4) 0.105(2) Uani 1 1 d . . . . .
C32 C 0.2103(4) 0.5945(2) 0.2131(3) 0.0301(11) Uani 1 1 d . . . . .
H32A H 0.199765 0.598345 0.158537 0.045 Uiso 1 1 calc GR . . . .
H32B H 0.139097 0.607973 0.224577 0.045 Uiso 1 1 calc GR . . . .
H32C H 0.227661 0.549723 0.228807 0.045 Uiso 1 1 calc GR . . . .
C41 C 0.9897(6) 0.7996(3) 0.5802(5) 0.069(2) Uani 1 1 d D . . . .
H41A H 1.018572 0.823296 0.543255 0.103 Uiso 1 1 calc GR . . . .
H41B H 1.050062 0.798262 0.628926 0.103 Uiso 1 1 calc GR . . . .
H41C H 0.920706 0.821218 0.586533 0.103 Uiso 1 1 calc GR . . . .
C42 C 0.9712(7) 0.6458(4) 0.3514(5) 0.0745(16) Uani 1 1 d . . . . .
H42A H 0.920551 0.609142 0.352649 0.112 Uiso 1 1 calc GR . . . .
H42B H 1.050703 0.635732 0.381402 0.112 Uiso 1 1 calc GR . . . .
H42C H 0.969795 0.654600 0.298902 0.112 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Zn2 3.3004(8) . ?
Dy1 Zn1 3.3105(9) . ?
Dy1 O3 2.469(3) . ?
Dy1 O2 2.273(3) . ?
Dy1 O1 2.428(3) . ?
Dy1 O4 2.294(3) . ?
Dy1 O7 2.340(3) . ?
Dy1 O5 2.326(3) . ?
Dy1 O9 2.476(4) . ?
Dy1 O10 2.450(4) . ?
O12 N5 1.196(8) . ?
Zn2 O3 2.093(3) . ?
Zn2 O2 1.969(3) . ?
Zn2 O8 2.012(3) . ?
Zn2 N4 2.074(4) . ?
Zn2 N3 2.134(4) . ?
Zn1 O1 2.111(3) . ?
Zn1 O4 1.990(3) . ?
Zn1 O6 2.022(3) . ?
Zn1 N1 2.132(4) . ?
Zn1 N2 2.081(4) . ?
O3 C35 1.332(5) . ?
O2 C18 1.430(5) . ?
O1 C17 1.329(5) . ?
O4 C36 1.430(5) . ?
O6 C37 1.271(6) . ?
O8 C39 1.278(6) . ?
O7 C39 1.241(6) . ?
O5 C37 1.252(6) . ?
N4 C28 1.301(6) . ?
N4 C26 1.426(5) . ?
N3 C19 1.322(6) . ?
N3 C27 1.371(6) . ?
N1 C9 1.374(6) . ?
N1 C1 1.331(6) . ?
N2 C8 1.430(6) . ?
N2 C10 1.307(6) . ?
C17 C11 1.425(6) . ?
C17 C16 1.430(6) . ?
C11 C12 1.422(6) . ?
C11 C10 1.440(6) . ?
C35 C34 1.429(6) . ?
C35 C29 1.429(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.442(6) . ?
C22 C27 1.418(6) . ?
C22 C21 1.422(6) . ?
C22 C23 1.429(7) . ?
C34 C36 1.515(6) . ?
C34 C33 1.398(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.376(6) . ?
C16 C18 1.515(6) . ?
C16 C15 1.400(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.414(6) . ?
C27 C26 1.431(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C8 C9 1.442(6) . ?
C8 C7 1.379(7) . ?
C26 C25 1.389(6) . ?
C31 C30 1.376(6) . ?
C31 C33 1.409(7) . ?
C31 C32 1.512(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.373(7) . ?
C10 H10 0.9500 . ?
C39 C40 1.516(6) . ?
C21 H21 0.9500 . ?
C9 C4 1.423(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C29 C30 1.421(6) . ?
C15 H15 0.9500 . ?
C15 C13 1.406(7) . ?
C37 C38 1.506(9) . ?
C30 H30 0.9500 . ?
C13 C14 1.518(6) . ?
C4 C3 1.435(7) . ?
C4 C5 1.408(7) . ?
C3 H3 0.9500 . ?
C3 C2 1.380(7) . ?
C33 H33 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.378(7) . ?
C7 H7 0.9500 . ?
C7 C6 1.411(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.360(7) . ?
N5 O11 1.172(11) . ?
N5 O13 1.208(8) . ?
C25 H25 0.9500 . ?
C25 C24 1.419(7) . ?
O9 H9 0.876(10) . ?
O9 C41 1.445(7) . ?
C24 H24 0.9500 . ?
O10 H10A 0.873(10) . ?
O10 C42 1.377(8) . ?
C6 H6 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C2 H2 0.9500 . ?
C2 C1 1.405(7) . ?
C1 H1 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Zn2 Dy1 Zn1 110.64(3) . . ?
O3 Dy1 Zn2 39.33(7) . . ?
O3 Dy1 Zn1 83.60(7) . . ?
O3 Dy1 O9 142.14(11) . . ?
O2 Dy1 Zn2 35.72(8) . . ?
O2 Dy1 Zn1 114.52(8) . . ?
O2 Dy1 O3 72.69(10) . . ?
O2 Dy1 O1 75.39(10) . . ?
O2 Dy1 O4 139.26(11) . . ?
O2 Dy1 O7 77.29(11) . . ?
O2 Dy1 O5 116.70(12) . . ?
O2 Dy1 O9 74.52(12) . . ?
O2 Dy1 O10 139.87(12) . . ?
O1 Dy1 Zn2 82.47(7) . . ?
O1 Dy1 Zn1 39.55(7) . . ?
O1 Dy1 O3 76.52(10) . . ?
O1 Dy1 O9 112.68(12) . . ?
O1 Dy1 O10 144.16(11) . . ?
O4 Dy1 Zn2 114.32(8) . . ?
O4 Dy1 Zn1 36.17(8) . . ?
O4 Dy1 O3 75.57(10) . . ?
O4 Dy1 O1 72.87(11) . . ?
O4 Dy1 O7 117.89(12) . . ?
O4 Dy1 O5 78.56(12) . . ?
O4 Dy1 O9 142.06(11) . . ?
O4 Dy1 O10 77.16(13) . . ?
O7 Dy1 Zn2 62.65(8) . . ?
O7 Dy1 Zn1 151.15(9) . . ?
O7 Dy1 O3 74.82(11) . . ?
O7 Dy1 O1 145.04(11) . . ?
O7 Dy1 O9 79.99(13) . . ?
O7 Dy1 O10 67.87(12) . . ?
O5 Dy1 Zn2 149.36(9) . . ?
O5 Dy1 Zn1 62.48(9) . . ?
O5 Dy1 O3 145.89(11) . . ?
O5 Dy1 O1 74.88(11) . . ?
O5 Dy1 O7 138.01(12) . . ?
O5 Dy1 O9 67.82(12) . . ?
O5 Dy1 O10 80.35(13) . . ?
O9 Dy1 Zn2 103.60(9) . . ?
O9 Dy1 Zn1 127.76(9) . . ?
O10 Dy1 Zn2 128.55(9) . . ?
O10 Dy1 Zn1 105.58(9) . . ?
O10 Dy1 O3 114.50(13) . . ?
O10 Dy1 O9 80.27(15) . . ?
O3 Zn2 Dy1 48.37(8) . . ?
O3 Zn2 N3 167.79(13) . . ?
O2 Zn2 Dy1 42.35(9) . . ?
O2 Zn2 O3 87.65(12) . . ?
O2 Zn2 O8 102.49(13) . . ?
O2 Zn2 N4 131.32(13) . . ?
O2 Zn2 N3 96.34(13) . . ?
O8 Zn2 Dy1 90.10(9) . . ?
O8 Zn2 O3 96.11(12) . . ?
O8 Zn2 N4 126.12(13) . . ?
O8 Zn2 N3 94.29(13) . . ?
N4 Zn2 Dy1 129.44(10) . . ?
N4 Zn2 O3 89.51(13) . . ?
N4 Zn2 N3 79.17(14) . . ?
N3 Zn2 Dy1 138.12(10) . . ?
O1 Zn1 Dy1 47.08(8) . . ?
O1 Zn1 N1 167.99(14) . . ?
O4 Zn1 Dy1 42.86(9) . . ?
O4 Zn1 O1 86.30(12) . . ?
O4 Zn1 O6 105.66(14) . . ?
O4 Zn1 N1 101.31(13) . . ?
O4 Zn1 N2 131.12(13) . . ?
O6 Zn1 Dy1 89.79(10) . . ?
O6 Zn1 O1 93.94(12) . . ?
O6 Zn1 N1 92.91(14) . . ?
O6 Zn1 N2 123.18(14) . . ?
N1 Zn1 Dy1 142.85(10) . . ?
N2 Zn1 Dy1 128.26(10) . . ?
N2 Zn1 O1 88.33(13) . . ?
N2 Zn1 N1 79.67(14) . . ?
Zn2 O3 Dy1 92.30(11) . . ?
C35 O3 Dy1 127.3(3) . . ?
C35 O3 Zn2 127.2(3) . . ?
Zn2 O2 Dy1 101.93(13) . . ?
C18 O2 Dy1 119.0(3) . . ?
C18 O2 Zn2 118.5(3) . . ?
Zn1 O1 Dy1 93.38(11) . . ?
C17 O1 Dy1 130.1(3) . . ?
C17 O1 Zn1 128.4(3) . . ?
Zn1 O4 Dy1 100.97(13) . . ?
C36 O4 Dy1 118.4(3) . . ?
C36 O4 Zn1 118.5(3) . . ?
C37 O6 Zn1 118.5(3) . . ?
C39 O8 Zn2 118.2(3) . . ?
C39 O7 Dy1 143.1(3) . . ?
C37 O5 Dy1 143.4(3) . . ?
C28 N4 Zn2 125.8(3) . . ?
C28 N4 C26 119.3(4) . . ?
C26 N4 Zn2 114.1(3) . . ?
C19 N3 Zn2 127.3(3) . . ?
C19 N3 C27 119.3(4) . . ?
C27 N3 Zn2 113.3(3) . . ?
C9 N1 Zn1 112.7(3) . . ?
C1 N1 Zn1 127.9(3) . . ?
C1 N1 C9 119.2(4) . . ?
C8 N2 Zn1 114.3(3) . . ?
C10 N2 Zn1 126.6(3) . . ?
C10 N2 C8 119.1(4) . . ?
O1 C17 C11 124.0(4) . . ?
O1 C17 C16 119.1(4) . . ?
C11 C17 C16 116.9(4) . . ?
C17 C11 C10 125.0(4) . . ?
C12 C11 C17 120.3(4) . . ?
C12 C11 C10 114.7(4) . . ?
O3 C35 C34 118.1(4) . . ?
O3 C35 C29 124.0(4) . . ?
C34 C35 C29 117.9(4) . . ?
N4 C28 H28 116.5 . . ?
N4 C28 C29 126.9(4) . . ?
C29 C28 H28 116.5 . . ?
C27 C22 C21 117.2(4) . . ?
C27 C22 C23 119.0(4) . . ?
C21 C22 C23 123.8(4) . . ?
C35 C34 C36 118.6(4) . . ?
C33 C34 C35 119.1(4) . . ?
C33 C34 C36 122.2(4) . . ?
C11 C12 H12 118.5 . . ?
C13 C12 C11 123.0(4) . . ?
C13 C12 H12 118.5 . . ?
C17 C16 C18 118.0(4) . . ?
C15 C16 C17 120.0(4) . . ?
C15 C16 C18 122.0(4) . . ?
N3 C19 H19 118.6 . . ?
N3 C19 C20 122.8(4) . . ?
C20 C19 H19 118.6 . . ?
N3 C27 C22 121.8(4) . . ?
N3 C27 C26 117.6(4) . . ?
C22 C27 C26 120.6(4) . . ?
O2 C18 C16 111.1(3) . . ?
O2 C18 H18A 109.4 . . ?
O2 C18 H18B 109.4 . . ?
C16 C18 H18A 109.4 . . ?
C16 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
N2 C8 C9 114.8(4) . . ?
C7 C8 N2 126.1(4) . . ?
C7 C8 C9 119.1(4) . . ?
N4 C26 C27 115.6(4) . . ?
C25 C26 N4 126.0(4) . . ?
C25 C26 C27 118.4(4) . . ?
C30 C31 C33 117.1(4) . . ?
C30 C31 C32 122.3(4) . . ?
C33 C31 C32 120.6(4) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.8(4) . . ?
C21 C20 H20 120.6 . . ?
N2 C10 C11 127.7(4) . . ?
N2 C10 H10 116.2 . . ?
C11 C10 H10 116.2 . . ?
O8 C39 C40 117.7(4) . . ?
O7 C39 O8 124.6(4) . . ?
O7 C39 C40 117.7(4) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 C22 120.0(4) . . ?
C20 C21 H21 120.0 . . ?
N1 C9 C8 118.5(4) . . ?
N1 C9 C4 122.3(4) . . ?
C4 C9 C8 119.2(4) . . ?
O4 C36 C34 111.0(3) . . ?
O4 C36 H36A 109.4 . . ?
O4 C36 H36B 109.4 . . ?
C34 C36 H36A 109.4 . . ?
C34 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C35 C29 C28 125.7(4) . . ?
C30 C29 C35 119.9(4) . . ?
C30 C29 C28 114.4(4) . . ?
C16 C15 H15 118.3 . . ?
C16 C15 C13 123.4(4) . . ?
C13 C15 H15 118.3 . . ?
O6 C37 C38 118.0(5) . . ?
O5 C37 O6 124.6(4) . . ?
O5 C37 C38 117.5(5) . . ?
C31 C30 C29 122.4(4) . . ?
C31 C30 H30 118.8 . . ?
C29 C30 H30 118.8 . . ?
C12 C13 C15 116.4(4) . . ?
C12 C13 C14 122.5(5) . . ?
C15 C13 C14 121.0(4) . . ?
C9 C4 C3 116.3(4) . . ?
C5 C4 C9 119.7(4) . . ?
C5 C4 C3 123.9(4) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 C4 120.3(4) . . ?
C2 C3 H3 119.9 . . ?
C34 C33 C31 123.5(4) . . ?
C34 C33 H33 118.3 . . ?
C31 C33 H33 118.3 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.3(4) . . ?
C6 C5 H5 119.9 . . ?
C8 C7 H7 119.5 . . ?
C8 C7 C6 121.0(5) . . ?
C6 C7 H7 119.5 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.9(4) . . ?
C24 C23 H23 120.1 . . ?
O12 N5 O13 137.8(9) . . ?
O11 N5 O12 108.3(8) . . ?
O11 N5 O13 113.8(8) . . ?
C26 C25 H25 119.7 . . ?
C26 C25 C24 120.7(4) . . ?
C24 C25 H25 119.7 . . ?
Dy1 O9 H9 123.2(17) . . ?
C41 O9 Dy1 124.4(3) . . ?
C41 O9 H9 106.9(16) . . ?
C23 C24 C25 121.5(5) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
Dy1 O10 H10A 124(2) . . ?
C42 O10 Dy1 128.9(4) . . ?
C42 O10 H10A 101(3) . . ?
C5 C6 C7 120.7(5) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C3 C2 H2 120.5 . . ?
C3 C2 C1 119.0(4) . . ?
C1 C2 H2 120.5 . . ?
N1 C1 C2 122.9(5) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O9 C41 H41A 109.5 . . ?
O9 C41 H41B 109.5 . . ?
O9 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O10 C42 H42A 109.5 . . ?
O10 C42 H42B 109.5 . . ?
O10 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.060 0.019 0.319 84.2 17.4 ?
2 -0.060 -0.019 0.681 84.2 16.7 ?
3 0.060 0.481 0.819 84.2 17.4 ?
4 -0.060 0.519 0.181 84.2 16.7 ?

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

data_Zn2Tb2_sq
_database_code_depnum_ccdc_archive 'CCDC 2194866'
loop_
_audit_author_name
_audit_author_address
'Sourav Das'
;IITRAM
India
;
_audit_update_record             
;
2022-08-04 deposited with the CCDC.	2024-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H63 N13 O25 Tb2 Zn2'
_chemical_formula_weight         1982.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   36.348(2)
_cell_length_b                   12.6844(7)
_cell_length_c                   19.8980(11)
_cell_angle_alpha                90
_cell_angle_beta                 118.758(2)
_cell_angle_gamma                90
_cell_volume                     8042.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9938
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      26.01

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_F_000             3952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_min          0.181
_exptl_absorpt_coefficient_mu    2.411
_shelx_estimated_absorpt_T_min   0.569
_shelx_estimated_absorpt_T_max   0.669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6532
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-III Photon detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50491
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.337
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7361
_reflns_number_gt                5877
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0513P)²+82.2403P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7361
_refine_ls_number_parameters     538
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.1199
_refine_ls_wR_factor_gt          0.1089
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.42021(2) 0.74915(2) 0.24690(2) 0.02950(10) Uani 1 1 d . . . . .
Zn1 Zn 0.35182(2) 0.56385(5) 0.26183(3) 0.02656(16) Uani 1 1 d . . . . .
O1 O 0.37624(14) 0.8614(3) 0.1412(3) 0.0448(11) Uani 1 1 d . . . . .
H1O H 0.389033 0.916349 0.127276 0.054 Uiso 1 1 calc R U . . .
O2 O 0.35537(12) 0.6677(3) 0.1832(2) 0.0302(9) Uani 1 1 d . . . . .
O3 O 0.49011(12) 0.7097(4) 0.3530(3) 0.0381(10) Uani 1 1 d . . . . .
H3O H 0.513140 0.752925 0.360622 0.046 Uiso 1 1 calc R U . . .
O4 O 0.41079(11) 0.6352(3) 0.32783(19) 0.0260(8) Uani 1 1 d . . . . .
O5 O 0.42620(15) 0.6775(4) 0.1373(3) 0.0485(12) Uani 1 1 d . . . . .
O6 O 0.43987(15) 0.5657(4) 0.2254(3) 0.0476(11) Uani 1 1 d . . . . .
O7 O 0.42591(17) 0.5111(4) 0.1116(3) 0.0602(14) Uani 1 1 d . . . . .
O8 O 0.37020(15) 0.8462(4) 0.2828(3) 0.0535(13) Uani 1 1 d . . . . .
O9 O 0.43520(15) 0.8853(4) 0.3424(3) 0.0551(13) Uani 1 1 d . . . . .
O10 O 0.3928(2) 0.9562(5) 0.3777(4) 0.0792(19) Uani 1 1 d . . . . .
N1 N 0.35954(14) 0.4500(4) 0.1910(2) 0.0279(10) Uani 1 1 d . . . . .
N2 N 0.36850(13) 0.4199(4) 0.3317(2) 0.0265(10) Uani 1 1 d . . . . .
N3 N 0.33525(13) 0.6498(4) 0.3351(3) 0.0302(10) Uani 1 1 d . . . . .
N4 N 0.28367(14) 0.5480(4) 0.2053(3) 0.0336(11) Uani 1 1 d . . . . .
N5 N 0.43172(15) 0.5852(5) 0.1581(3) 0.0377(12) Uani 1 1 d . . . . .
N6 N 0.3988(2) 0.8970(5) 0.3348(4) 0.0520(15) Uani 1 1 d . . . . .
O13 O 0.168510 0.301681 -0.021980 0.081(4) Uiso 0.5 1 d . . P A .
C1 C 0.3311(2) 0.8490(6) 0.0976(4) 0.0478(17) Uani 1 1 d . . . . .
H1A H 0.319199 0.904792 0.058019 0.057 Uiso 1 1 calc R U . . .
H1B H 0.318774 0.856907 0.132167 0.057 Uiso 1 1 calc R U . . .
C2 C 0.31972(19) 0.7424(5) 0.0596(4) 0.0373(14) Uani 1 1 d . . . . .
C3 C 0.2964(2) 0.7290(6) -0.0194(4) 0.0453(17) Uani 1 1 d . . . . .
H3 H 0.286664 0.789840 -0.051059 0.054 Uiso 1 1 calc R U . . .
C4 C 0.28681(19) 0.6310(6) -0.0537(3) 0.0425(16) Uani 1 1 d . . . . .
C5 C 0.2612(2) 0.6206(7) -0.1405(3) 0.058(2) Uani 1 1 d . . . . .
H5A H 0.279459 0.631885 -0.163420 0.086 Uiso 1 1 calc R U . . .
H5B H 0.238718 0.673303 -0.160307 0.086 Uiso 1 1 calc R U . . .
H5C H 0.248924 0.549823 -0.153640 0.086 Uiso 1 1 calc R U . . .
C6 C 0.30231(19) 0.5447(5) -0.0069(3) 0.0383(15) Uani 1 1 d . . . . .
H6 H 0.296964 0.476627 -0.029595 0.046 Uiso 1 1 calc R U . . .
C7 C 0.32599(17) 0.5529(5) 0.0740(3) 0.0320(13) Uani 1 1 d . . . . .
C8 C 0.33394(17) 0.6540(5) 0.1075(3) 0.0305(13) Uani 1 1 d . . . . .
C9 C 0.34249(18) 0.4577(5) 0.1168(3) 0.0328(13) Uani 1 1 d . . . . .
H9 H 0.340857 0.395451 0.088953 0.039 Uiso 1 1 calc R U . . .
C10 C 0.37771(17) 0.3537(5) 0.2278(3) 0.0297(12) Uani 1 1 d . . . . .
C11 C 0.3915(2) 0.2747(5) 0.1981(4) 0.0414(16) Uani 1 1 d . . . . .
H11 H 0.389158 0.283237 0.148690 0.050 Uiso 1 1 calc R U . . .
C12 C 0.4089(2) 0.1828(6) 0.2390(4) 0.0485(17) Uani 1 1 d . . . . .
H12 H 0.417832 0.129268 0.216675 0.058 Uiso 1 1 calc R U . . .
C13 C 0.4135(2) 0.1674(6) 0.3102(4) 0.0446(16) Uani 1 1 d . . . . .
H13 H 0.425818 0.104202 0.337430 0.054 Uiso 1 1 calc R U . . .
C14 C 0.39978(17) 0.2460(5) 0.3436(3) 0.0332(13) Uani 1 1 d . . . . .
C15 C 0.40159(18) 0.2353(5) 0.4158(3) 0.0370(15) Uani 1 1 d . . . . .
H15 H 0.413095 0.173248 0.445360 0.044 Uiso 1 1 calc R U . . .
C16 C 0.38705(18) 0.3127(5) 0.4428(3) 0.0355(14) Uani 1 1 d . . . . .
H16 H 0.387527 0.304843 0.490696 0.043 Uiso 1 1 calc R U . . .
C17 C 0.37105(17) 0.4057(5) 0.3995(3) 0.0322(13) Uani 1 1 d . . . . .
H17 H 0.361699 0.460579 0.420049 0.039 Uiso 1 1 calc R U . . .
C18 C 0.38239(16) 0.3406(5) 0.3029(3) 0.0279(12) Uani 1 1 d . . . . .
C19 C 0.49715(18) 0.6219(5) 0.4045(4) 0.0411(15) Uani 1 1 d . . . . .
H19A H 0.527442 0.615895 0.441495 0.049 Uiso 1 1 calc R U . . .
H19B H 0.487912 0.555464 0.374935 0.049 Uiso 1 1 calc R U . . .
C20 C 0.47299(17) 0.6398(4) 0.4465(3) 0.0304(12) Uani 1 1 d . . . . .
C21 C 0.49293(18) 0.6514(5) 0.5257(3) 0.0361(14) Uani 1 1 d . . . . .
H21 H 0.522662 0.646774 0.553706 0.043 Uiso 1 1 calc R U . . .
C22 C 0.4705(2) 0.6697(5) 0.5655(3) 0.0374(14) Uani 1 1 d . . . . .
C23 C 0.4924(2) 0.6805(6) 0.6519(4) 0.056(2) Uani 1 1 d . . . . .
H23A H 0.498588 0.754998 0.665891 0.084 Uiso 1 1 calc R U . . .
H23B H 0.518625 0.640223 0.674239 0.084 Uiso 1 1 calc R U . . .
H23C H 0.474133 0.653331 0.671500 0.084 Uiso 1 1 calc R U . . .
C24 C 0.42770(19) 0.6767(5) 0.5228(3) 0.0341(13) Uani 1 1 d . . . . .
H24 H 0.411914 0.689817 0.548587 0.041 Uiso 1 1 calc R U . . .
C25 C 0.40608(17) 0.6654(4) 0.4427(3) 0.0278(12) Uani 1 1 d . . . . .
C26 C 0.42891(16) 0.6457(4) 0.4038(3) 0.0261(11) Uani 1 1 d . . . . .
C27 C 0.36097(17) 0.6727(5) 0.4054(3) 0.0295(12) Uani 1 1 d . . . . .
H27 H 0.349001 0.696875 0.435837 0.035 Uiso 1 1 calc R U . . .
C28 C 0.29148(19) 0.6596(5) 0.3077(4) 0.0413(15) Uani 1 1 d . . . . .
C29 C 0.2736(2) 0.7206(8) 0.3410(6) 0.079(3) Uani 1 1 d . . . . .
H29 H 0.290681 0.763001 0.384316 0.095 Uiso 1 1 calc R U . . .
C30 C 0.2295(3) 0.7197(10) 0.3103(8) 0.113(5) Uani 1 1 d . . . . .
H30 H 0.217136 0.761101 0.334051 0.136 Uiso 1 1 calc R U . . .
C31 C 0.2045(2) 0.6612(9) 0.2480(6) 0.091(3) Uani 1 1 d . . . . .
H31 H 0.175042 0.660140 0.229742 0.109 Uiso 1 1 calc R U . . .
C32 C 0.2212(2) 0.6030(6) 0.2105(5) 0.0543(19) Uani 1 1 d . . . . .
C33 C 0.1971(2) 0.5426(7) 0.1441(5) 0.065(2) Uani 1 1 d . . . . .
H33 H 0.167495 0.540299 0.122953 0.078 Uiso 1 1 calc R U . . .
C34 C 0.2153(2) 0.4884(7) 0.1105(4) 0.060(2) Uani 1 1 d . . . . .
H34 H 0.199113 0.447210 0.065970 0.072 Uiso 1 1 calc R U . . .
C35 C 0.2593(2) 0.4943(6) 0.1429(4) 0.0495(18) Uani 1 1 d . . . . .
H35 H 0.272115 0.457122 0.118271 0.059 Uiso 1 1 calc R U . . .
C36 C 0.26550(18) 0.6028(5) 0.2397(4) 0.0390(15) Uani 1 1 d . . . . .
C37 C 0.500000 0.9016(7) 0.250000 0.041(2) Uani 1 2 d S T P . .
C38 C 0.5090(5) 1.0082(10) 0.2358(11) 0.054(4) Uani 0.5 1 d . . P . .
H38A H 0.488972 1.028704 0.183233 0.082 Uiso 0.5 1 calc R U P . .
H38B H 0.537587 1.011381 0.242852 0.082 Uiso 0.5 1 calc R U P . .
H38C H 0.506570 1.056599 0.271897 0.082 Uiso 0.5 1 calc R U P . .
O11A O 0.4598(2) 0.8836(7) 0.2307(5) 0.0313(19) Uani 0.5 1 d . . P . .
O11B O 0.5243(3) 0.8275(8) 0.2650(5) 0.0318(18) Uani 0.5 1 d . . P . .
N7 N 0.1962(3) 0.2967(7) -0.0279(5) 0.033(2) Uani 0.5 1 d . . P . .
O12A O 0.215540 0.384310 -0.015051 0.058(5) Uiso 0.25 1 d . . P A 1
O14 O 0.213440 0.214100 -0.021340 0.132(6) Uiso 0.5 1 d . . P A .
O12B O 0.1912(7) 0.3783(19) -0.0778(13) 0.069(6) Uiso 0.25 1 d . . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O4 2.309(4) . ?
Tb1 O2 2.314(4) . ?
Tb1 O11A 2.351(7) . ?
Tb1 O11B 2.361(7) 2_655 ?
Tb1 O1 2.402(4) . ?
Tb1 O9 2.428(5) . ?
Tb1 O3 2.450(4) . ?
Tb1 O5 2.466(4) . ?
Tb1 O6 2.531(5) . ?
Tb1 O8 2.565(5) . ?
Tb1 N5 2.887(5) . ?
Tb1 N6 2.914(6) . ?
Zn1 O2 2.096(4) . ?
Zn1 O4 2.105(3) . ?
Zn1 N3 2.126(5) . ?
Zn1 N1 2.128(5) . ?
Zn1 N4 2.182(5) . ?
Zn1 N2 2.196(5) . ?
O1 C1 1.450(8) . ?
O1 H1O 0.9500 . ?
O2 C8 1.333(6) . ?
O3 C19 1.450(8) . ?
O3 H3O 0.9500 . ?
O4 C26 1.333(6) . ?
O5 N5 1.226(7) . ?
O6 N5 1.250(6) . ?
O7 N5 1.262(7) . ?
O8 N6 1.238(7) . ?
O9 N6 1.265(8) . ?
O10 N6 1.232(7) . ?
N1 C9 1.301(7) . ?
N1 C10 1.414(7) . ?
N2 C17 1.319(7) . ?
N2 C18 1.368(7) . ?
N3 C27 1.288(7) . ?
N3 C28 1.417(7) . ?
N4 C35 1.315(8) . ?
N4 C36 1.351(8) . ?
O13 N7 1.071(11) . ?
C1 C2 1.506(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.392(9) . ?
C2 C8 1.400(8) . ?
C3 C4 1.380(10) . ?
C3 H3 0.9500 . ?
C4 C6 1.370(9) . ?
C4 C5 1.523(8) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.418(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.409(8) . ?
C7 C9 1.433(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.375(9) . ?
C10 C18 1.432(7) . ?
C11 C12 1.389(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.359(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.414(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.415(8) . ?
C14 C18 1.415(8) . ?
C15 C16 1.343(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.411(8) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C19 C20 1.492(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.390(8) . ?
C20 C26 1.409(7) . ?
C21 C22 1.404(9) . ?
C21 H21 0.9500 . ?
C22 C24 1.370(9) . ?
C22 C23 1.513(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.406(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.403(7) . ?
C25 C27 1.441(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.369(10) . ?
C28 C36 1.418(9) . ?
C29 C30 1.416(12) . ?
C29 H29 0.9500 . ?
C30 C31 1.353(14) . ?
C30 H30 0.9500 . ?
C31 C32 1.382(12) . ?
C31 H31 0.9500 . ?
C32 C33 1.409(11) . ?
C32 C36 1.424(8) . ?
C33 C34 1.335(12) . ?
C33 H33 0.9500 . ?
C34 C35 1.407(9) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C37 O11B 1.224(10) 2_655 ?
C37 O11B 1.224(10) . ?
C37 O11A 1.341(8) . ?
C37 O11A 1.341(8) 2_655 ?
C37 C38 1.451(15) 2_655 ?
C37 C38 1.451(15) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 H38C 0.80(3) 2_655 ?
N7 O14 1.195(9) . ?
N7 O12A 1.274(9) . ?
N7 O12B 1.38(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Tb1 O2 69.42(12) . . ?
O4 Tb1 O11A 148.8(2) . . ?
O2 Tb1 O11A 141.1(2) . . ?
O4 Tb1 O11B 139.0(2) . 2_655 ?
O2 Tb1 O11B 145.8(2) . 2_655 ?
O11A Tb1 O11B 21.9(2) . 2_655 ?
O4 Tb1 O1 136.25(14) . . ?
O2 Tb1 O1 73.26(14) . . ?
O11A Tb1 O1 69.1(2) . . ?
O11B Tb1 O1 84.4(3) 2_655 . ?
O4 Tb1 O9 87.24(16) . . ?
O2 Tb1 O9 122.15(15) . . ?
O11A Tb1 O9 70.7(3) . . ?
O11B Tb1 O9 84.2(2) 2_655 . ?
O1 Tb1 O9 93.92(17) . . ?
O4 Tb1 O3 73.21(13) . . ?
O2 Tb1 O3 137.85(14) . . ?
O11A Tb1 O3 79.5(2) . . ?
O11B Tb1 O3 65.8(2) 2_655 . ?
O1 Tb1 O3 148.53(15) . . ?
O9 Tb1 O3 73.83(16) . . ?
O4 Tb1 O5 119.46(15) . . ?
O2 Tb1 O5 81.45(15) . . ?
O11A Tb1 O5 80.0(3) . . ?
O11B Tb1 O5 67.9(2) 2_655 . ?
O1 Tb1 O5 75.43(16) . . ?
O9 Tb1 O5 150.69(18) . . ?
O3 Tb1 O5 101.00(15) . . ?
O4 Tb1 O6 71.98(13) . . ?
O2 Tb1 O6 78.04(15) . . ?
O11A Tb1 O6 113.8(2) . . ?
O11B Tb1 O6 92.6(3) 2_655 . ?
O1 Tb1 O6 121.33(15) . . ?
O9 Tb1 O6 144.20(17) . . ?
O3 Tb1 O6 72.40(15) . . ?
O5 Tb1 O6 50.19(16) . . ?
O4 Tb1 O8 75.11(15) . . ?
O2 Tb1 O8 72.26(15) . . ?
O11A Tb1 O8 104.6(3) . . ?
O11B Tb1 O8 125.5(3) 2_655 . ?
O1 Tb1 O8 72.42(16) . . ?
O9 Tb1 O8 50.41(16) . . ?
O3 Tb1 O8 115.96(15) . . ?
O5 Tb1 O8 143.02(17) . . ?
O6 Tb1 O8 141.61(15) . . ?
O4 Tb1 N5 95.15(14) . . ?
O2 Tb1 N5 75.67(14) . . ?
O11A Tb1 N5 99.3(3) . . ?
O11B Tb1 N5 81.9(2) 2_655 . ?
O1 Tb1 N5 97.01(15) . . ?
O9 Tb1 N5 161.36(15) . . ?
O3 Tb1 N5 89.13(14) . . ?
O5 Tb1 N5 24.93(15) . . ?
O6 Tb1 N5 25.60(14) . . ?
O8 Tb1 N5 147.89(15) . . ?
O4 Tb1 N6 79.17(15) . . ?
O2 Tb1 N6 96.92(16) . . ?
O11A Tb1 N6 88.4(3) . . ?
O11B Tb1 N6 106.1(3) 2_655 . ?
O1 Tb1 N6 83.53(17) . . ?
O9 Tb1 N6 25.37(16) . . ?
O3 Tb1 N6 94.56(17) . . ?
O5 Tb1 N6 158.48(18) . . ?
O6 Tb1 N6 150.68(16) . . ?
O8 Tb1 N6 25.09(16) . . ?
N5 Tb1 N6 171.98(16) . . ?
O2 Zn1 O4 77.62(14) . . ?
O2 Zn1 N3 109.19(17) . . ?
O4 Zn1 N3 83.75(15) . . ?
O2 Zn1 N1 81.79(16) . . ?
O4 Zn1 N1 106.61(15) . . ?
N3 Zn1 N1 166.62(17) . . ?
O2 Zn1 N4 97.77(16) . . ?
O4 Zn1 N4 157.55(18) . . ?
N3 Zn1 N4 77.01(18) . . ?
N1 Zn1 N4 94.27(18) . . ?
O2 Zn1 N2 153.84(16) . . ?
O4 Zn1 N2 94.27(15) . . ?
N3 Zn1 N2 94.33(18) . . ?
N1 Zn1 N2 76.75(17) . . ?
N4 Zn1 N2 98.57(17) . . ?
O2 Zn1 Tb1 38.86(10) . . ?
O4 Zn1 Tb1 38.78(10) . . ?
N3 Zn1 Tb1 99.16(13) . . ?
N1 Zn1 Tb1 94.21(11) . . ?
N4 Zn1 Tb1 133.43(13) . . ?
N2 Zn1 Tb1 127.93(11) . . ?
C1 O1 Tb1 123.0(4) . . ?
C1 O1 H1O 118.5 . . ?
Tb1 O1 H1O 118.5 . . ?
C8 O2 Zn1 123.3(3) . . ?
C8 O2 Tb1 124.3(3) . . ?
Zn1 O2 Tb1 106.51(15) . . ?
C19 O3 Tb1 121.5(3) . . ?
C19 O3 H3O 119.2 . . ?
Tb1 O3 H3O 119.2 . . ?
C26 O4 Zn1 123.3(3) . . ?
C26 O4 Tb1 124.8(3) . . ?
Zn1 O4 Tb1 106.40(15) . . ?
N5 O5 Tb1 97.1(3) . . ?
N5 O6 Tb1 93.4(4) . . ?
N6 O8 Tb1 93.4(4) . . ?
N6 O9 Tb1 99.3(4) . . ?
C9 N1 C10 120.0(5) . . ?
C9 N1 Zn1 123.9(4) . . ?
C10 N1 Zn1 114.9(3) . . ?
C17 N2 C18 117.9(5) . . ?
C17 N2 Zn1 128.6(4) . . ?
C18 N2 Zn1 113.0(3) . . ?
C27 N3 C28 119.4(5) . . ?
C27 N3 Zn1 124.3(4) . . ?
C28 N3 Zn1 114.7(4) . . ?
C35 N4 C36 118.2(5) . . ?
C35 N4 Zn1 128.1(5) . . ?
C36 N4 Zn1 113.7(4) . . ?
O5 N5 O6 117.8(5) . . ?
O5 N5 O7 121.4(5) . . ?
O6 N5 O7 120.5(6) . . ?
O5 N5 Tb1 58.0(3) . . ?
O6 N5 Tb1 61.0(3) . . ?
O7 N5 Tb1 164.1(4) . . ?
O10 N6 O8 122.6(7) . . ?
O10 N6 O9 120.7(6) . . ?
O8 N6 O9 116.7(6) . . ?
O10 N6 Tb1 174.3(6) . . ?
O8 N6 Tb1 61.5(3) . . ?
O9 N6 Tb1 55.3(3) . . ?
O1 C1 C2 110.8(5) . . ?
O1 C1 H1A 109.5 . . ?
C2 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
C3 C2 C8 119.7(6) . . ?
C3 C2 C1 123.2(6) . . ?
C8 C2 C1 117.1(6) . . ?
C4 C3 C2 122.7(6) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
C6 C4 C3 117.4(6) . . ?
C6 C4 C5 121.9(7) . . ?
C3 C4 C5 120.7(7) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 C7 122.7(6) . . ?
C4 C6 H6 118.7 . . ?
C7 C6 H6 118.7 . . ?
C8 C7 C6 118.6(6) . . ?
C8 C7 C9 123.6(5) . . ?
C6 C7 C9 117.7(6) . . ?
O2 C8 C2 119.2(6) . . ?
O2 C8 C7 121.9(5) . . ?
C2 C8 C7 118.8(5) . . ?
N1 C9 C7 124.9(6) . . ?
N1 C9 H9 117.5 . . ?
C7 C9 H9 117.5 . . ?
C11 C10 N1 125.7(5) . . ?
C11 C10 C18 118.7(6) . . ?
N1 C10 C18 115.5(5) . . ?
C10 C11 C12 121.1(6) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C13 C12 C11 121.7(7) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C12 C13 C14 119.6(6) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C15 123.7(6) . . ?
C13 C14 C18 119.5(6) . . ?
C15 C14 C18 116.8(6) . . ?
C16 C15 C14 120.1(6) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 119.5(5) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
N2 C17 C16 123.0(6) . . ?
N2 C17 H17 118.5 . . ?
C16 C17 H17 118.5 . . ?
N2 C18 C14 122.6(5) . . ?
N2 C18 C10 118.0(5) . . ?
C14 C18 C10 119.4(5) . . ?
O3 C19 C20 109.1(5) . . ?
O3 C19 H19A 109.9 . . ?
C20 C19 H19A 109.9 . . ?
O3 C19 H19B 109.9 . . ?
C20 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
C21 C20 C26 120.0(5) . . ?
C21 C20 C19 121.6(5) . . ?
C26 C20 C19 118.4(5) . . ?
C20 C21 C22 122.0(5) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C24 C22 C21 117.1(5) . . ?
C24 C22 C23 121.2(6) . . ?
C21 C22 C23 121.7(6) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 C25 123.0(6) . . ?
C22 C24 H24 118.5 . . ?
C25 C24 H24 118.5 . . ?
C26 C25 C24 119.2(5) . . ?
C26 C25 C27 123.8(5) . . ?
C24 C25 C27 117.0(5) . . ?
O4 C26 C25 122.8(5) . . ?
O4 C26 C20 118.5(5) . . ?
C25 C26 C20 118.7(5) . . ?
N3 C27 C25 126.6(5) . . ?
N3 C27 H27 116.7 . . ?
C25 C27 H27 116.7 . . ?
C29 C28 N3 124.7(6) . . ?
C29 C28 C36 119.7(6) . . ?
N3 C28 C36 115.6(6) . . ?
C28 C29 C30 119.3(8) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C31 C30 C29 121.4(9) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C30 C31 C32 120.8(8) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C31 C32 C33 124.1(7) . . ?
C31 C32 C36 119.0(7) . . ?
C33 C32 C36 116.9(7) . . ?
C34 C33 C32 121.0(6) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 118.0(7) . . ?
C33 C34 H34 121.0 . . ?
C35 C34 H34 121.0 . . ?
N4 C35 C34 124.2(8) . . ?
N4 C35 H35 117.9 . . ?
C34 C35 H35 117.9 . . ?
N4 C36 C28 118.8(5) . . ?
N4 C36 C32 121.7(6) . . ?
C28 C36 C32 119.5(6) . . ?
O11B C37 O11B 79.7(11) 2_655 . ?
O11B C37 O11A 40.6(5) 2_655 . ?
O11B C37 O11A 120.0(10) . . ?
O11B C37 O11A 120.0(10) 2_655 2_655 ?
O11B C37 O11A 40.6(5) . 2_655 ?
O11A C37 O11A 160.5(11) . 2_655 ?
O11B C37 C38 124.0(7) 2_655 2_655 ?
O11B C37 C38 150.7(8) . 2_655 ?
O11A C37 C38 84.1(7) . 2_655 ?
O11A C37 C38 114.8(8) 2_655 2_655 ?
O11B C37 C38 150.7(8) 2_655 . ?
O11B C37 C38 124.0(7) . . ?
O11A C37 C38 114.8(8) . . ?
O11A C37 C38 84.1(7) 2_655 . ?
C38 C37 C38 42.4(11) 2_655 . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C38 H38C 123(2) . 2_655 ?
H38A C38 H38C 59.8 . 2_655 ?
H38B C38 H38C 126.9 . 2_655 ?
H38C C38 H38C 49.8 . 2_655 ?
C37 O11A C38 50.5(6) . 2_655 ?
C37 O11A Tb1 137.6(7) . . ?
C38 O11A Tb1 150.5(7) 2_655 . ?
O11A O11B C37 76.8(9) 2_655 . ?
O11A O11B Tb1 78.4(7) 2_655 2_655 ?
C37 O11B Tb1 148.2(6) . 2_655 ?
O13 N7 O14 120.7(8) . . ?
O13 N7 O12A 112.5(7) . . ?
O14 N7 O12A 122.3(9) . . ?
O13 N7 O12B 103.2(12) . . ?
O14 N7 O12B 128.0(12) . . ?

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 O5 N5 O6 -12.7(6) . . . . ?
Tb1 O5 N5 O7 161.3(5) . . . . ?
Tb1 O6 N5 O5 12.3(5) . . . . ?
Tb1 O6 N5 O7 -161.8(5) . . . . ?
Tb1 O8 N6 O10 -175.5(6) . . . . ?
Tb1 O8 N6 O9 4.4(6) . . . . ?
Tb1 O9 N6 O10 175.2(6) . . . . ?
Tb1 O9 N6 O8 -4.7(7) . . . . ?
Tb1 O1 C1 C2 -61.0(7) . . . . ?
O1 C1 C2 C3 -120.2(6) . . . . ?
O1 C1 C2 C8 59.4(7) . . . . ?
C8 C2 C3 C4 -0.8(10) . . . . ?
C1 C2 C3 C4 178.8(6) . . . . ?
C2 C3 C4 C6 -1.9(9) . . . . ?
C2 C3 C4 C5 -180.0(6) . . . . ?
C3 C4 C6 C7 2.4(9) . . . . ?
C5 C4 C6 C7 -179.6(6) . . . . ?
C4 C6 C7 C8 -0.1(9) . . . . ?
C4 C6 C7 C9 -176.7(5) . . . . ?
Zn1 O2 C8 C2 146.5(4) . . . . ?
Tb1 O2 C8 C2 -64.0(6) . . . . ?
Zn1 O2 C8 C7 -35.0(7) . . . . ?
Tb1 O2 C8 C7 114.5(5) . . . . ?
C3 C2 C8 O2 -178.3(5) . . . . ?
C1 C2 C8 O2 2.0(8) . . . . ?
C3 C2 C8 C7 3.1(8) . . . . ?
C1 C2 C8 C7 -176.5(5) . . . . ?
C6 C7 C8 O2 178.9(5) . . . . ?
C9 C7 C8 O2 -4.8(9) . . . . ?
C6 C7 C8 C2 -2.7(8) . . . . ?
C9 C7 C8 C2 173.7(5) . . . . ?
C10 N1 C9 C7 -175.1(5) . . . . ?
Zn1 N1 C9 C7 17.6(8) . . . . ?
C8 C7 C9 N1 13.8(9) . . . . ?
C6 C7 C9 N1 -169.7(5) . . . . ?
C9 N1 C10 C11 21.9(8) . . . . ?
Zn1 N1 C10 C11 -169.7(5) . . . . ?
C9 N1 C10 C18 -159.3(5) . . . . ?
Zn1 N1 C10 C18 9.0(6) . . . . ?
N1 C10 C11 C12 -179.9(6) . . . . ?
C18 C10 C11 C12 1.4(9) . . . . ?
C10 C11 C12 C13 -0.8(11) . . . . ?
C11 C12 C13 C14 0.9(11) . . . . ?
C12 C13 C14 C15 177.2(6) . . . . ?
C12 C13 C14 C18 -1.5(9) . . . . ?
C13 C14 C15 C16 -178.5(6) . . . . ?
C18 C14 C15 C16 0.2(8) . . . . ?
C14 C15 C16 C17 -1.7(9) . . . . ?
C18 N2 C17 C16 -0.5(8) . . . . ?
Zn1 N2 C17 C16 -172.1(4) . . . . ?
C15 C16 C17 N2 1.9(9) . . . . ?
C17 N2 C18 C14 -1.0(7) . . . . ?
Zn1 N2 C18 C14 171.8(4) . . . . ?
C17 N2 C18 C10 176.9(5) . . . . ?
Zn1 N2 C18 C10 -10.3(6) . . . . ?
C13 C14 C18 N2 180.0(5) . . . . ?
C15 C14 C18 N2 1.2(8) . . . . ?
C13 C14 C18 C10 2.0(8) . . . . ?
C15 C14 C18 C10 -176.7(5) . . . . ?
C11 C10 C18 N2 180.0(5) . . . . ?
N1 C10 C18 N2 1.1(7) . . . . ?
C11 C10 C18 C14 -2.0(8) . . . . ?
N1 C10 C18 C14 179.2(5) . . . . ?
Tb1 O3 C19 C20 -63.0(6) . . . . ?
O3 C19 C20 C21 -117.1(6) . . . . ?
O3 C19 C20 C26 62.4(7) . . . . ?
C26 C20 C21 C22 -0.4(9) . . . . ?
C19 C20 C21 C22 179.1(6) . . . . ?
C20 C21 C22 C24 -0.5(9) . . . . ?
C20 C21 C22 C23 179.0(6) . . . . ?
C21 C22 C24 C25 0.6(9) . . . . ?
C23 C22 C24 C25 -178.9(6) . . . . ?
C22 C24 C25 C26 0.2(9) . . . . ?
C22 C24 C25 C27 178.9(6) . . . . ?
Zn1 O4 C26 C25 -35.4(7) . . . . ?
Tb1 O4 C26 C25 114.8(5) . . . . ?
Zn1 O4 C26 C20 146.6(4) . . . . ?
Tb1 O4 C26 C20 -63.2(6) . . . . ?
C24 C25 C26 O4 -179.2(5) . . . . ?
C27 C25 C26 O4 2.3(9) . . . . ?
C24 C25 C26 C20 -1.2(8) . . . . ?
C27 C25 C26 C20 -179.7(5) . . . . ?
C21 C20 C26 O4 179.4(5) . . . . ?
C19 C20 C26 O4 -0.1(8) . . . . ?
C21 C20 C26 C25 1.3(8) . . . . ?
C19 C20 C26 C25 -178.2(5) . . . . ?
C28 N3 C27 C25 178.8(6) . . . . ?
Zn1 N3 C27 C25 13.9(8) . . . . ?
C26 C25 C27 N3 9.3(10) . . . . ?
C24 C25 C27 N3 -169.3(6) . . . . ?
C27 N3 C28 C29 20.9(11) . . . . ?
Zn1 N3 C28 C29 -172.8(7) . . . . ?
C27 N3 C28 C36 -160.6(6) . . . . ?
Zn1 N3 C28 C36 5.7(7) . . . . ?
N3 C28 C29 C30 -176.9(10) . . . . ?
C36 C28 C29 C30 4.7(15) . . . . ?
C28 C29 C30 C31 -1(2) . . . . ?
C29 C30 C31 C32 -2(2) . . . . ?
C30 C31 C32 C33 -178.2(11) . . . . ?
C30 C31 C32 C36 1.8(16) . . . . ?
C31 C32 C33 C34 179.7(9) . . . . ?
C36 C32 C33 C34 -0.3(12) . . . . ?
C32 C33 C34 C35 -0.5(12) . . . . ?
C36 N4 C35 C34 -1.3(10) . . . . ?
Zn1 N4 C35 C34 179.9(5) . . . . ?
C33 C34 C35 N4 1.5(12) . . . . ?
C35 N4 C36 C28 179.0(6) . . . . ?
Zn1 N4 C36 C28 -2.1(7) . . . . ?
C35 N4 C36 C32 0.3(9) . . . . ?
Zn1 N4 C36 C32 179.3(5) . . . . ?
C29 C28 C36 N4 176.2(7) . . . . ?
N3 C28 C36 N4 -2.3(9) . . . . ?
C29 C28 C36 C32 -5.1(11) . . . . ?
N3 C28 C36 C32 176.4(6) . . . . ?
C31 C32 C36 N4 -179.5(8) . . . . ?
C33 C32 C36 N4 0.5(10) . . . . ?
C31 C32 C36 C28 1.8(12) . . . . ?
C33 C32 C36 C28 -178.1(7) . . . . ?
O11B C37 O11A C38 170.4(11) 2_655 . . 2_655 ?
O11B C37 O11A C38 162.2(9) . . . 2_655 ?
O11A C37 O11A C38 165.7(7) 2_655 . . 2_655 ?
C38 C37 O11A C38 -30.0(15) . . . 2_655 ?
O11B C37 O11A Tb1 30.0(7) 2_655 . . . ?
O11B C37 O11A Tb1 21.8(12) . . . . ?
O11A C37 O11A Tb1 25.3(7) 2_655 . . . ?
C38 C37 O11A Tb1 -140.4(11) 2_655 . . . ?
C38 C37 O11A Tb1 -170.4(10) . . . . ?
O11B C37 O11B O11A 172.8(11) 2_655 . . 2_655 ?
O11A C37 O11B O11A 178.2(3) . . . 2_655 ?
C38 C37 O11B O11A -40.2(18) 2_655 . . 2_655 ?
C38 C37 O11B O11A 11.6(13) . . . 2_655 ?
O11B C37 O11B Tb1 133.2(15) 2_655 . . 2_655 ?
O11A C37 O11B Tb1 138.6(10) . . . 2_655 ?
O11A C37 O11B Tb1 -39.6(10) 2_655 . . 2_655 ?
C38 C37 O11B Tb1 -79.8(18) 2_655 . . 2_655 ?
C38 C37 O11B Tb1 -28.0(17) . . . 2_655 ?

_refine_diff_density_max         1.640
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.124



####################################################################### 
# 
# 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_31decd_0m
_database_code_depnum_ccdc_archive 'CCDC 2194867'
loop_
_audit_author_name
_audit_author_address
'Sourav Das'
;IITRAM
India
;
_audit_update_record             
;
2022-08-04 deposited with the CCDC.	2024-03-18 downloaded from the CCDC.
;
_audit_creation_date             2021-01-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H42 Gd N4 O10 Zn2, N O3'
_chemical_formula_sum            'C42 H42 Gd N5 O13 Zn2'
_chemical_formula_weight         1112.79
_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'
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.9328(10)
_cell_length_b                   20.8385(18)
_cell_length_c                   18.2495(15)
_cell_angle_alpha                90
_cell_angle_beta                 106.152(2)
_cell_angle_gamma                90
_cell_volume                     4358.8(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.666
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.2106 before and 0.0608 after correction. The Ratio of minimum to maximum transmission is 0.9232. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            reddish
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2228
_exptl_crystal_size_max          0.044
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.026
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            69951
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.304
_diffrn_reflns_theta_min         2.274
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8406
_reflns_number_total             10811
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.712
_refine_diff_density_min         -2.143
_refine_diff_density_rms         0.330
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         10811
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0458
_refine_ls_restrained_S_all      1.067
_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)+(0.0734P)²+17.1667P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1457
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O5-H5
 0.85 with sigma of 0.01
 O10-H10
 0.85 with sigma of 0.01
 C41-H5
 1.912413 with sigma of 0.02
 Gd1-H5
 3.074904 with sigma of 0.02
 C40-H10
 1.979992 with sigma of 0.02
 Gd1-H10
 3.035082 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C39) = Uanis(C40)
Uanis(O13) = Uanis(O11)
4.a Secondary CH2 refined with riding coordinates:
 C18(H18a,H18b), C19(H19a,H19b)
4.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C24(H24), C35(H35), C21(H21), C33(H33), C3(H3), C34(H34), C26(H26),
 C6(H6), C12(H12), C8(H8), C7(H7), C10(H10a), C2(H2), C1(H1), C30(H30),
 C29(H29), C28(H28)
4.c Idealised Me refined as rotating group:
 C23(H23a,H23b,H23c), C14(H14a,H14b,H14c), C37(H37a,H37b,H37c), C39(H39a,H39b,
 H39c), C41(H41a,H41b,H41c), C40(H40a,H40b,H40c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.21243(2) 0.70557(2) 0.55093(2) 0.01846(8) Uani 1 1 d D . . . .
Zn2 Zn 0.39657(5) 0.82412(3) 0.55030(3) 0.01755(13) Uani 1 1 d . . . . .
Zn1 Zn 0.35188(5) 0.56582(3) 0.58039(3) 0.01987(14) Uani 1 1 d . . . . .
O8 O 0.4027(3) 0.74858(16) 0.6263(2) 0.0201(7) Uani 1 1 d . . . . .
O4 O 0.2767(3) 0.77521(17) 0.4756(2) 0.0198(7) Uani 1 1 d . . . . .
O2 O 0.3534(3) 0.64391(17) 0.5070(2) 0.0209(7) Uani 1 1 d . . . . .
O9 O 0.2860(3) 0.62697(16) 0.6405(2) 0.0218(7) Uani 1 1 d . . . . .
O7 O 0.3017(3) 0.88395(16) 0.5949(2) 0.0205(7) Uani 1 1 d . . . . .
O1 O 0.2147(3) 0.52327(18) 0.5068(2) 0.0254(8) Uani 1 1 d . . . . .
O3 O 0.1127(3) 0.61448(18) 0.4931(2) 0.0271(8) Uani 1 1 d . . . . .
O6 O 0.1720(4) 0.80645(18) 0.5939(3) 0.0286(9) Uani 1 1 d . . . . .
N3 N 0.4262(4) 0.8939(2) 0.4726(2) 0.0199(9) Uani 1 1 d . . . . .
N4 N 0.5755(4) 0.8223(2) 0.5768(2) 0.0192(8) Uani 1 1 d . . . . .
O5 O 0.0382(4) 0.7341(2) 0.4457(3) 0.0364(10) Uani 1 1 d D . . . .
H5 H 0.010(4) 0.7093(11) 0.4070(17) 0.055 Uiso 1 1 d DR . . . .
N1 N 0.3867(4) 0.4842(2) 0.6531(2) 0.0215(9) Uani 1 1 d . . . . .
N2 N 0.5220(4) 0.5461(2) 0.5819(2) 0.0208(9) Uani 1 1 d . . . . .
O10 O 0.0618(4) 0.6983(2) 0.6183(3) 0.0411(11) Uani 1 1 d D . . . .
H10 H 0.0746(18) 0.680(2) 0.6627(12) 0.062 Uiso 1 1 d DR . . . .
C17 C 0.4404(4) 0.6641(2) 0.4815(3) 0.0183(10) Uani 1 1 d . . . . .
C00J C 0.4949(5) 0.7151(2) 0.6633(3) 0.0196(10) Uani 1 1 d . . . . .
C20 C 0.4785(5) 0.6623(2) 0.7096(3) 0.0212(10) Uani 1 1 d . . . . .
C16 C 0.4222(5) 0.7186(2) 0.4312(3) 0.0209(10) Uani 1 1 d . . . . .
C22 C 0.6884(5) 0.6368(2) 0.7440(3) 0.0219(10) Uani 1 1 d . . . . .
C18 C 0.3038(5) 0.7499(3) 0.4102(3) 0.0228(11) Uani 1 1 d . . . . .
H18A H 0.302285 0.784208 0.374022 0.027 Uiso 1 1 calc R . . . .
H18B H 0.245186 0.718557 0.385770 0.027 Uiso 1 1 calc R . . . .
C19 C 0.3573(5) 0.6475(2) 0.7135(3) 0.0246(11) Uani 1 1 d . . . . .
H19A H 0.360215 0.613986 0.750868 0.030 Uiso 1 1 calc R . . . .
H19B H 0.323392 0.685449 0.729570 0.030 Uiso 1 1 calc R . . . .
C15 C 0.5120(5) 0.7414(2) 0.4053(3) 0.0222(11) Uani 1 1 d . . . . .
H15 H 0.498193 0.777096 0.373394 0.027 Uiso 1 1 calc R . . . .
C24 C 0.7028(5) 0.6877(2) 0.7003(3) 0.0221(10) Uani 1 1 d . . . . .
H24 H 0.777518 0.696491 0.696648 0.027 Uiso 1 1 calc R . . . .
C35 C 0.3474(5) 0.9278(3) 0.4225(3) 0.0231(11) Uani 1 1 d . . . . .
H35 H 0.268984 0.919012 0.416680 0.028 Uiso 1 1 calc R . . . .
C21 C 0.5732(5) 0.6254(2) 0.7480(3) 0.0226(11) Uani 1 1 d . . . . .
H21 H 0.560474 0.591410 0.777750 0.027 Uiso 1 1 calc R . . . .
C33 C 0.4909(5) 0.9899(2) 0.3865(3) 0.0213(10) Uani 1 1 d . . . . .
H33 H 0.511990 1.022226 0.357848 0.026 Uiso 1 1 calc R . . . .
C11 C 0.5510(5) 0.6344(2) 0.4989(3) 0.0205(10) Uani 1 1 d . . . . .
C3 C 0.4549(6) 0.3734(3) 0.7398(3) 0.0293(12) Uani 1 1 d . . . . .
H3 H 0.476739 0.336406 0.768716 0.035 Uiso 1 1 calc R . . . .
C34 C 0.3758(5) 0.9765(3) 0.3775(3) 0.0233(11) Uani 1 1 d . . . . .
H34 H 0.317713 0.999126 0.342413 0.028 Uiso 1 1 calc R . . . .
C25 C 0.6103(4) 0.7279(2) 0.6602(3) 0.0183(10) Uani 1 1 d . . . . .
C32 C 0.5412(5) 0.9059(2) 0.4820(3) 0.0178(9) Uani 1 1 d . . . . .
C31 C 0.5787(5) 0.9542(2) 0.4399(3) 0.0193(10) Uani 1 1 d . . . . .
C9 C 0.5730(5) 0.4924(2) 0.6273(3) 0.0201(10) Uani 1 1 d . . . . .
C26 C 0.6427(5) 0.7785(2) 0.6163(3) 0.0196(10) Uani 1 1 d . . . . .
H26 H 0.720573 0.779854 0.616280 0.024 Uiso 1 1 calc R . . . .
C5 C 0.4968(5) 0.4598(2) 0.6636(3) 0.0209(10) Uani 1 1 d . . . . .
C6 C 0.6495(5) 0.3816(3) 0.7147(3) 0.0277(12) Uani 1 1 d . . . . .
H6 H 0.675347 0.344505 0.742709 0.033 Uiso 1 1 calc R . . . .
C4 C 0.5355(5) 0.4040(2) 0.7070(3) 0.0242(11) Uani 1 1 d . . . . .
C38 C 0.1259(5) 0.5571(3) 0.4768(3) 0.0252(11) Uani 1 1 d . . . . .
C12 C 0.6397(5) 0.6602(3) 0.4697(3) 0.0239(11) Uani 1 1 d . . . . .
H12 H 0.711927 0.639905 0.481912 0.029 Uiso 1 1 calc R . . . .
C27 C 0.6244(5) 0.8691(2) 0.5376(3) 0.0196(10) Uani 1 1 d . . . . .
C8 C 0.6844(5) 0.4693(2) 0.6389(3) 0.0239(11) Uani 1 1 d . . . . .
H8 H 0.735950 0.491159 0.617817 0.029 Uiso 1 1 calc R . . . .
C7 C 0.7224(6) 0.4134(3) 0.6818(3) 0.0290(12) Uani 1 1 d . . . . .
H7 H 0.797639 0.398162 0.687717 0.035 Uiso 1 1 calc R . . . .
C13 C 0.6242(5) 0.7136(3) 0.4246(3) 0.0252(11) Uani 1 1 d . . . . .
C36 C 0.2037(5) 0.8634(2) 0.6010(3) 0.0211(10) Uani 1 1 d . . . . .
C10 C 0.5849(5) 0.5786(2) 0.5466(3) 0.0217(10) Uani 1 1 d . . . . .
H10A H 0.660639 0.564014 0.552998 0.026 Uiso 1 1 calc R . . . .
C23 C 0.7875(5) 0.5945(3) 0.7855(3) 0.0285(12) Uani 1 1 d . . . . .
H23A H 0.857316 0.607105 0.773065 0.043 Uiso 1 1 calc GR . . . .
H23B H 0.769511 0.550642 0.770556 0.043 Uiso 1 1 calc GR . . . .
H23C H 0.798937 0.598545 0.839513 0.043 Uiso 1 1 calc GR . . . .
C2 C 0.3451(6) 0.3981(3) 0.7294(3) 0.0292(12) Uani 1 1 d . . . . .
H2 H 0.292255 0.378336 0.751182 0.035 Uiso 1 1 calc R . . . .
C14 C 0.7194(6) 0.7416(3) 0.3955(4) 0.0344(14) Uani 1 1 d . . . . .
H14A H 0.692783 0.745283 0.340983 0.052 Uiso 1 1 calc GR . . . .
H14B H 0.786522 0.714050 0.409426 0.052 Uiso 1 1 calc GR . . . .
H14C H 0.739896 0.783264 0.417544 0.052 Uiso 1 1 calc GR . . . .
C37 C 0.1205(5) 0.9131(3) 0.6159(4) 0.0302(12) Uani 1 1 d . . . . .
H37A H 0.162497 0.942582 0.654157 0.045 Uiso 1 1 calc GR . . . .
H37B H 0.060977 0.892209 0.633392 0.045 Uiso 1 1 calc GR . . . .
H37C H 0.085108 0.936056 0.569644 0.045 Uiso 1 1 calc GR . . . .
C1 C 0.3142(5) 0.4540(3) 0.6849(3) 0.0254(11) Uani 1 1 d . . . . .
H1 H 0.239417 0.470530 0.677506 0.030 Uiso 1 1 calc R . . . .
C30 C 0.6995(5) 0.9650(3) 0.4528(3) 0.0277(12) Uani 1 1 d . . . . .
H30 H 0.725813 0.995856 0.424669 0.033 Uiso 1 1 calc R . . . .
C39 C 0.0283(7) 0.5267(4) 0.4148(5) 0.0572(15) Uani 1 1 d . . . . .
H39A H 0.026302 0.545371 0.366403 0.086 Uiso 1 1 calc GR . . . .
H39B H -0.044953 0.533994 0.425606 0.086 Uiso 1 1 calc GR . . . .
H39C H 0.041813 0.481327 0.413228 0.086 Uiso 1 1 calc GR . . . .
C29 C 0.7778(5) 0.9298(3) 0.5072(4) 0.0314(13) Uani 1 1 d . . . . .
H29 H 0.857207 0.937665 0.516348 0.038 Uiso 1 1 calc R . . . .
C28 C 0.7400(5) 0.8816(3) 0.5499(3) 0.0276(12) Uani 1 1 d . . . . .
H28 H 0.794752 0.858428 0.586504 0.033 Uiso 1 1 calc R . . . .
C41 C 0.0091(7) 0.7988(4) 0.4175(6) 0.066(3) Uani 1 1 d D . . . .
H41A H -0.044867 0.797089 0.367486 0.099 Uiso 1 1 calc GR . . . .
H41B H 0.078760 0.820685 0.414962 0.099 Uiso 1 1 calc GR . . . .
H41C H -0.025808 0.821539 0.451304 0.099 Uiso 1 1 calc GR . . . .
N5 N 0.0134(6) 0.3020(3) 0.7501(4) 0.0489(15) Uani 1 1 d . . . . .
O11 O 0.0182(10) 0.3332(6) 0.6950(6) 0.144(3) Uani 1 1 d . . . . .
O12 O 0.0614(7) 0.3051(5) 0.8154(4) 0.113(4) Uani 1 1 d . . . . .
O13 O -0.0473(10) 0.2552(6) 0.7373(5) 0.144(3) Uani 1 1 d . . . . .
C40 C -0.0647(7) 0.6764(4) 0.5795(5) 0.0572(15) Uani 1 1 d D . . . .
H40A H -0.112826 0.713379 0.562211 0.086 Uiso 1 1 calc GR . . . .
H40B H -0.094152 0.652996 0.615483 0.086 Uiso 1 1 calc GR . . . .
H40C H -0.065493 0.649394 0.536802 0.086 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 Zn2 3.3083(6) . ?
Gd1 Zn1 3.3228(7) . ?
Gd1 O8 2.472(4) . ?
Gd1 O4 2.274(4) . ?
Gd1 O2 2.424(4) . ?
Gd1 O9 2.307(4) . ?
Gd1 O3 2.331(4) . ?
Gd1 O6 2.341(4) . ?
Gd1 O5 2.478(4) . ?
Gd1 O10 2.449(4) . ?
Zn2 O8 2.086(3) . ?
Zn2 O4 1.965(4) . ?
Zn2 O7 2.002(4) . ?
Zn2 N3 2.128(4) . ?
Zn2 N4 2.054(4) . ?
Zn1 O2 2.111(4) . ?
Zn1 O9 1.981(4) . ?
Zn1 O1 2.011(4) . ?
Zn1 N1 2.125(4) . ?
Zn1 N2 2.064(5) . ?
O8 C00J 1.320(6) . ?
O4 C18 1.422(6) . ?
O2 C17 1.319(6) . ?
O9 C19 1.433(6) . ?
O7 C36 1.279(6) . ?
O1 C38 1.264(7) . ?
O3 C38 1.252(7) . ?
O6 C36 1.242(6) . ?
N3 C35 1.319(7) . ?
N3 C32 1.358(7) . ?
N4 C26 1.293(7) . ?
N4 C27 1.427(6) . ?
O5 H5 0.865(10) . ?
O5 C41 1.451(8) . ?
N1 C5 1.372(7) . ?
N1 C1 1.327(7) . ?
N2 C9 1.423(6) . ?
N2 C10 1.306(7) . ?
O10 H10 0.874(10) . ?
O10 C40 1.546(9) . ?
C17 C16 1.437(7) . ?
C17 C11 1.412(7) . ?
C00J C20 1.433(7) . ?
C00J C25 1.420(7) . ?
C20 C19 1.499(8) . ?
C20 C21 1.386(8) . ?
C16 C18 1.506(8) . ?
C16 C15 1.371(7) . ?
C22 C24 1.369(7) . ?
C22 C21 1.417(8) . ?
C22 C23 1.500(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C15 H15 0.9300 . ?
C15 C13 1.411(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.417(7) . ?
C35 H35 0.9300 . ?
C35 C34 1.406(7) . ?
C21 H21 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.365(8) . ?
C33 C31 1.425(7) . ?
C11 C12 1.417(7) . ?
C11 C10 1.441(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.418(8) . ?
C3 C2 1.370(9) . ?
C34 H34 0.9300 . ?
C25 C26 1.440(7) . ?
C32 C31 1.414(7) . ?
C32 C27 1.429(7) . ?
C31 C30 1.413(8) . ?
C9 C5 1.436(7) . ?
C9 C8 1.374(7) . ?
C26 H26 0.9300 . ?
C5 C4 1.412(7) . ?
C6 H6 0.9300 . ?
C6 C4 1.408(8) . ?
C6 C7 1.359(9) . ?
C38 C39 1.519(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.366(8) . ?
C27 C28 1.360(7) . ?
C8 H8 0.9300 . ?
C8 C7 1.407(7) . ?
C7 H7 0.9300 . ?
C13 C14 1.498(8) . ?
C36 C37 1.510(7) . ?
C10 H10A 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C2 H2 0.9300 . ?
C2 C1 1.410(8) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C1 H1 0.9300 . ?
C30 H30 0.9300 . ?
C30 C29 1.371(8) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C29 H29 0.9300 . ?
C29 C28 1.418(8) . ?
C28 H28 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
N5 O11 1.210(10) . ?
N5 O12 1.172(9) . ?
N5 O13 1.199(11) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Zn2 Gd1 Zn1 110.599(17) . . ?
O8 Gd1 Zn2 39.04(8) . . ?
O8 Gd1 Zn1 83.50(8) . . ?
O8 Gd1 O5 141.88(13) . . ?
O4 Gd1 Zn2 35.46(9) . . ?
O4 Gd1 Zn1 114.79(9) . . ?
O4 Gd1 O8 72.14(12) . . ?
O4 Gd1 O2 75.91(12) . . ?
O4 Gd1 O9 139.06(13) . . ?
O4 Gd1 O3 117.48(13) . . ?
O4 Gd1 O6 76.43(13) . . ?
O4 Gd1 O5 74.32(14) . . ?
O4 Gd1 O10 139.58(14) . . ?
O2 Gd1 Zn2 82.64(8) . . ?
O2 Gd1 Zn1 39.33(8) . . ?
O2 Gd1 O8 76.22(12) . . ?
O2 Gd1 O5 112.40(14) . . ?
O2 Gd1 O10 143.83(13) . . ?
O9 Gd1 Zn2 114.23(9) . . ?
O9 Gd1 Zn1 35.78(9) . . ?
O9 Gd1 O8 75.75(12) . . ?
O9 Gd1 O2 72.29(12) . . ?
O9 Gd1 O3 77.77(13) . . ?
O9 Gd1 O6 118.25(14) . . ?
O9 Gd1 O5 142.25(14) . . ?
O9 Gd1 O10 77.76(15) . . ?
O3 Gd1 Zn2 149.58(10) . . ?
O3 Gd1 Zn1 61.90(10) . . ?
O3 Gd1 O8 145.20(13) . . ?
O3 Gd1 O2 74.48(13) . . ?
O3 Gd1 O6 139.13(14) . . ?
O3 Gd1 O5 68.42(14) . . ?
O3 Gd1 O10 79.83(15) . . ?
O6 Gd1 Zn2 61.95(9) . . ?
O6 Gd1 Zn1 150.88(11) . . ?
O6 Gd1 O8 74.39(13) . . ?
O6 Gd1 O2 144.48(13) . . ?
O6 Gd1 O5 80.64(15) . . ?
O6 Gd1 O10 68.81(14) . . ?
O5 Gd1 Zn2 103.48(10) . . ?
O5 Gd1 Zn1 127.60(11) . . ?
O10 Gd1 Zn2 128.98(11) . . ?
O10 Gd1 Zn1 105.60(11) . . ?
O10 Gd1 O8 115.57(15) . . ?
O10 Gd1 O5 80.16(17) . . ?
O8 Zn2 Gd1 48.28(10) . . ?
O8 Zn2 N3 167.73(16) . . ?
O4 Zn2 Gd1 42.18(10) . . ?
O4 Zn2 O8 87.37(14) . . ?
O4 Zn2 O7 102.72(15) . . ?
O4 Zn2 N3 96.62(16) . . ?
O4 Zn2 N4 131.49(16) . . ?
O7 Zn2 Gd1 90.72(10) . . ?
O7 Zn2 O8 96.82(14) . . ?
O7 Zn2 N3 93.62(15) . . ?
O7 Zn2 N4 125.71(16) . . ?
N3 Zn2 Gd1 138.23(12) . . ?
N4 Zn2 Gd1 129.31(12) . . ?
N4 Zn2 O8 89.32(15) . . ?
N4 Zn2 N3 79.33(17) . . ?
O2 Zn1 Gd1 46.69(10) . . ?
O2 Zn1 N1 168.00(17) . . ?
O9 Zn1 Gd1 42.92(10) . . ?
O9 Zn1 O2 85.99(14) . . ?
O9 Zn1 O1 106.15(16) . . ?
O9 Zn1 N1 101.99(16) . . ?
O9 Zn1 N2 131.37(16) . . ?
O1 Zn1 Gd1 90.02(11) . . ?
O1 Zn1 O2 93.76(15) . . ?
O1 Zn1 N1 92.60(16) . . ?
O1 Zn1 N2 122.44(16) . . ?
N1 Zn1 Gd1 143.53(12) . . ?
N2 Zn1 Gd1 128.52(12) . . ?
N2 Zn1 O2 88.84(16) . . ?
N2 Zn1 N1 79.17(17) . . ?
Zn2 O8 Gd1 92.68(13) . . ?
C00J O8 Gd1 126.8(3) . . ?
C00J O8 Zn2 127.5(3) . . ?
Zn2 O4 Gd1 102.36(15) . . ?
C18 O4 Gd1 117.7(3) . . ?
C18 O4 Zn2 118.9(3) . . ?
Zn1 O2 Gd1 93.99(13) . . ?
C17 O2 Gd1 129.4(3) . . ?
C17 O2 Zn1 128.1(3) . . ?
Zn1 O9 Gd1 101.30(15) . . ?
C19 O9 Gd1 117.2(3) . . ?
C19 O9 Zn1 118.8(3) . . ?
C36 O7 Zn2 117.5(3) . . ?
C38 O1 Zn1 118.1(3) . . ?
C38 O3 Gd1 143.4(4) . . ?
C36 O6 Gd1 143.9(4) . . ?
C35 N3 Zn2 127.5(4) . . ?
C35 N3 C32 119.3(4) . . ?
C32 N3 Zn2 113.0(3) . . ?
C26 N4 Zn2 125.9(4) . . ?
C26 N4 C27 119.0(4) . . ?
C27 N4 Zn2 114.4(3) . . ?
Gd1 O5 H5 122.8(18) . . ?
C41 O5 Gd1 124.4(4) . . ?
C41 O5 H5 105.4(17) . . ?
C5 N1 Zn1 113.3(3) . . ?
C1 N1 Zn1 127.9(4) . . ?
C1 N1 C5 118.6(5) . . ?
C9 N2 Zn1 115.1(3) . . ?
C10 N2 Zn1 126.0(4) . . ?
C10 N2 C9 118.9(5) . . ?
Gd1 O10 H10 122.0(19) . . ?
C40 O10 Gd1 123.2(4) . . ?
C40 O10 H10 100.9(18) . . ?
O2 C17 C16 118.9(5) . . ?
O2 C17 C11 123.9(5) . . ?
C11 C17 C16 117.1(5) . . ?
O8 C00J C20 118.4(5) . . ?
O8 C00J C25 124.0(5) . . ?
C25 C00J C20 117.5(5) . . ?
C00J C20 C19 118.5(5) . . ?
C21 C20 C00J 119.9(5) . . ?
C21 C20 C19 121.6(5) . . ?
C17 C16 C18 117.9(5) . . ?
C15 C16 C17 120.1(5) . . ?
C15 C16 C18 122.0(5) . . ?
C24 C22 C21 116.2(5) . . ?
C24 C22 C23 122.8(5) . . ?
C21 C22 C23 121.0(5) . . ?
O4 C18 C16 111.3(4) . . ?
O4 C18 H18A 109.4 . . ?
O4 C18 H18B 109.4 . . ?
C16 C18 H18A 109.4 . . ?
C16 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
O9 C19 C20 110.4(4) . . ?
O9 C19 H19A 109.6 . . ?
O9 C19 H19B 109.6 . . ?
C20 C19 H19A 109.6 . . ?
C20 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
C16 C15 H15 118.3 . . ?
C16 C15 C13 123.4(5) . . ?
C13 C15 H15 118.3 . . ?
C22 C24 H24 118.2 . . ?
C22 C24 C25 123.7(5) . . ?
C25 C24 H24 118.2 . . ?
N3 C35 H35 118.3 . . ?
N3 C35 C34 123.4(5) . . ?
C34 C35 H35 118.3 . . ?
C20 C21 C22 123.2(5) . . ?
C20 C21 H21 118.4 . . ?
C22 C21 H21 118.4 . . ?
C34 C33 H33 120.0 . . ?
C34 C33 C31 120.0(5) . . ?
C31 C33 H33 120.0 . . ?
C17 C11 C12 119.9(5) . . ?
C17 C11 C10 125.3(5) . . ?
C12 C11 C10 114.8(5) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.5(5) . . ?
C35 C34 H34 120.8 . . ?
C33 C34 C35 118.3(5) . . ?
C33 C34 H34 120.8 . . ?
C00J C25 C26 125.0(5) . . ?
C24 C25 C00J 119.5(5) . . ?
C24 C25 C26 115.4(5) . . ?
N3 C32 C31 121.6(5) . . ?
N3 C32 C27 118.0(4) . . ?
C31 C32 C27 120.4(5) . . ?
C32 C31 C33 117.4(5) . . ?
C30 C31 C33 123.6(5) . . ?
C30 C31 C32 119.0(5) . . ?
N2 C9 C5 114.7(5) . . ?
C8 C9 N2 127.1(5) . . ?
C8 C9 C5 118.2(5) . . ?
N4 C26 C25 127.3(5) . . ?
N4 C26 H26 116.4 . . ?
C25 C26 H26 116.4 . . ?
N1 C5 C9 117.7(4) . . ?
N1 C5 C4 122.3(5) . . ?
C4 C5 C9 119.9(5) . . ?
C4 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C7 C6 C4 120.9(5) . . ?
C5 C4 C3 116.9(5) . . ?
C6 C4 C3 124.0(5) . . ?
C6 C4 C5 119.1(5) . . ?
O1 C38 C39 117.8(6) . . ?
O3 C38 O1 125.1(5) . . ?
O3 C38 C39 117.1(6) . . ?
C11 C12 H12 118.5 . . ?
C13 C12 C11 123.1(5) . . ?
C13 C12 H12 118.5 . . ?
N4 C27 C32 114.9(4) . . ?
C28 C27 N4 125.9(5) . . ?
C28 C27 C32 119.1(5) . . ?
C9 C8 H8 119.2 . . ?
C9 C8 C7 121.6(5) . . ?
C7 C8 H8 119.2 . . ?
C6 C7 C8 120.2(6) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C15 C13 C14 120.9(5) . . ?
C12 C13 C15 116.4(5) . . ?
C12 C13 C14 122.7(6) . . ?
O7 C36 C37 116.7(5) . . ?
O6 C36 O7 124.8(5) . . ?
O6 C36 C37 118.5(5) . . ?
N2 C10 C11 127.8(5) . . ?
N2 C10 H10A 116.1 . . ?
C11 C10 H10A 116.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C3 C2 H2 120.7 . . ?
C3 C2 C1 118.5(5) . . ?
C1 C2 H2 120.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N1 C1 C2 123.1(6) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C31 C30 H30 120.2 . . ?
C29 C30 C31 119.6(5) . . ?
C29 C30 H30 120.2 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C30 C29 H29 119.3 . . ?
C30 C29 C28 121.3(5) . . ?
C28 C29 H29 119.3 . . ?
C27 C28 C29 120.6(5) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
O5 C41 H41A 109.5 . . ?
O5 C41 H41B 109.5 . . ?
O5 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O12 N5 O11 133.8(10) . . ?
O12 N5 O13 109.9(9) . . ?
O13 N5 O11 116.1(9) . . ?
O10 C40 H40A 109.5 . . ?
O10 C40 H40B 109.5 . . ?
O10 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.068 -0.037 0.305 98.2 42.8 ?
2 -0.068 0.037 0.695 98.2 42.0 ?
3 -0.068 0.463 0.195 98.2 42.0 ?
4 0.068 0.537 0.805 98.2 42.8 ?

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

data_ZnGd_sq
_database_code_depnum_ccdc_archive 'CCDC 2194865'
loop_
_audit_author_name
_audit_author_address
'Sourav Das'
;IITRAM
India
;
_audit_update_record             
;
2022-08-04 deposited with the CCDC.	2024-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H63 Gd2 N13 O25 Zn2'
_chemical_formula_weight         1979.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   36.348(2)
_cell_length_b                   12.6844(7)
_cell_length_c                   19.8980(11)
_cell_angle_alpha                90
_cell_angle_beta                 118.758(2)
_cell_angle_gamma                90
_cell_volume                     8042.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9938
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      26.01

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_F_000             3944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.164
_exptl_absorpt_coefficient_mu    2.302
_shelx_estimated_absorpt_T_min   0.602
_shelx_estimated_absorpt_T_max   0.704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6581
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-III Photon detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48852
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.337
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7065
_reflns_number_gt                5698
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0546P)²+89.4885P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7065
_refine_ls_number_parameters     527
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1232
_refine_ls_wR_factor_gt          0.1108
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.42021(2) 0.74915(2) 0.24690(2) 0.02914(11) Uani 1 1 d . . . . .
Zn1 Zn 0.35181(2) 0.56385(5) 0.26183(4) 0.02777(17) Uani 1 1 d . . . . .
O1 O 0.37625(14) 0.8613(4) 0.1412(3) 0.0464(11) Uani 1 1 d . . . . .
H1 H 0.389059 0.916213 0.127277 0.056 Uiso 1 1 calc R U . . .
O2 O 0.35537(12) 0.6676(3) 0.1832(2) 0.0315(9) Uani 1 1 d . . . . .
O3 O 0.49010(13) 0.7097(4) 0.3530(3) 0.0397(10) Uani 1 1 d . . . . .
H3 H 0.513134 0.752918 0.360525 0.048 Uiso 1 1 calc R U . . .
O4 O 0.41081(12) 0.6351(3) 0.3279(2) 0.0277(8) Uani 1 1 d . . . . .
O5 O 0.42617(16) 0.6775(4) 0.1372(3) 0.0498(12) Uani 1 1 d . . . . .
O6 O 0.43981(16) 0.5656(4) 0.2254(3) 0.0491(12) Uani 1 1 d . . . . .
O7 O 0.42594(17) 0.5110(5) 0.1117(3) 0.0620(15) Uani 1 1 d . . . . .
O8 O 0.37020(16) 0.8461(4) 0.2828(3) 0.0552(13) Uani 1 1 d . . . . .
O9 O 0.43531(16) 0.8853(4) 0.3425(3) 0.0568(14) Uani 1 1 d . . . . .
O10 O 0.3929(2) 0.9562(5) 0.3777(4) 0.0816(19) Uani 1 1 d . . . . .
O12A O 0.226489 0.229930 -0.018311 0.077(7) Uiso 0.25 1 d . . P A 1
O14 O 0.167510 0.307549 -0.018630 0.089(4) Uiso 0.5 1 d . . P A .
N1 N 0.35953(14) 0.4501(4) 0.1910(2) 0.0290(11) Uani 1 1 d . . . . .
N2 N 0.36853(14) 0.4200(4) 0.3318(2) 0.0280(11) Uani 1 1 d . . . . .
N3 N 0.33528(14) 0.6498(4) 0.3350(3) 0.0313(11) Uani 1 1 d . . . . .
N4 N 0.28373(15) 0.5480(4) 0.2053(3) 0.0346(12) Uani 1 1 d . . . . .
N5 N 0.43167(16) 0.5850(5) 0.1581(3) 0.0389(13) Uani 1 1 d . . . . .
N6 N 0.3988(2) 0.8968(4) 0.3346(3) 0.0501(14) Uani 1 1 d . . . . .
N7 N 0.199040 0.294860 -0.019971 0.0501(14) Uani 0.5 1 d . . P . .
C1 C 0.3310(2) 0.8490(6) 0.0975(4) 0.0496(18) Uani 1 1 d . . . . .
H1A H 0.319177 0.904895 0.057984 0.060 Uiso 1 1 calc R U . . .
H1B H 0.318711 0.856817 0.132041 0.060 Uiso 1 1 calc R U . . .
C2 C 0.3196(2) 0.7425(5) 0.0593(4) 0.0386(15) Uani 1 1 d . . . . .
C3 C 0.2963(2) 0.7287(6) -0.0195(4) 0.0468(18) Uani 1 1 d . . . . .
H3A H 0.286618 0.789534 -0.051225 0.056 Uiso 1 1 calc R U . . .
C4 C 0.2867(2) 0.6309(6) -0.0539(4) 0.0434(17) Uani 1 1 d . . . . .
C5 C 0.2612(2) 0.6206(8) -0.1405(4) 0.059(2) Uani 1 1 d . . . . .
H5A H 0.279424 0.633031 -0.163367 0.088 Uiso 1 1 calc R U . . .
H5B H 0.238477 0.672576 -0.160196 0.088 Uiso 1 1 calc R U . . .
H5C H 0.249315 0.549473 -0.153684 0.088 Uiso 1 1 calc R U . . .
C6 C 0.30239(19) 0.5446(6) -0.0068(3) 0.0397(15) Uani 1 1 d . . . . .
H6 H 0.297173 0.476481 -0.029304 0.048 Uiso 1 1 calc R U . . .
C7 C 0.32590(18) 0.5531(5) 0.0738(3) 0.0332(14) Uani 1 1 d . . . . .
C8 C 0.33393(17) 0.6540(5) 0.1075(3) 0.0322(13) Uani 1 1 d . . . . .
C9 C 0.34251(18) 0.4576(5) 0.1169(3) 0.0341(14) Uani 1 1 d . . . . .
H9 H 0.340915 0.395337 0.089131 0.041 Uiso 1 1 calc R U . . .
C10 C 0.37767(17) 0.3537(5) 0.2278(3) 0.0313(13) Uani 1 1 d . . . . .
C11 C 0.3915(2) 0.2747(6) 0.1982(4) 0.0427(16) Uani 1 1 d . . . . .
H11 H 0.389027 0.283063 0.148780 0.051 Uiso 1 1 calc R U . . .
C12 C 0.4090(2) 0.1829(6) 0.2391(4) 0.0497(18) Uani 1 1 d . . . . .
H12 H 0.417994 0.129446 0.216872 0.060 Uiso 1 1 calc R U . . .
C13 C 0.4135(2) 0.1676(6) 0.3104(4) 0.0461(17) Uani 1 1 d . . . . .
H13 H 0.425819 0.104452 0.337741 0.055 Uiso 1 1 calc R U . . .
C14 C 0.39976(18) 0.2459(5) 0.3435(4) 0.0342(14) Uani 1 1 d . . . . .
C15 C 0.40167(19) 0.2354(5) 0.4158(4) 0.0387(15) Uani 1 1 d . . . . .
H15 H 0.413344 0.173536 0.445405 0.046 Uiso 1 1 calc R U . . .
C16 C 0.38697(18) 0.3128(5) 0.4428(3) 0.0367(15) Uani 1 1 d . . . . .
H16 H 0.387378 0.304893 0.490592 0.044 Uiso 1 1 calc R U . . .
C17 C 0.37096(18) 0.4058(5) 0.3993(3) 0.0330(13) Uani 1 1 d . . . . .
H17 H 0.361499 0.460581 0.419805 0.040 Uiso 1 1 calc R U . . .
C18 C 0.38246(16) 0.3405(5) 0.3030(3) 0.0292(13) Uani 1 1 d . . . . .
C19 C 0.49715(19) 0.6219(5) 0.4045(4) 0.0426(16) Uani 1 1 d . . . . .
H19A H 0.527440 0.615937 0.441463 0.051 Uiso 1 1 calc R U . . .
H19B H 0.487933 0.555460 0.374900 0.051 Uiso 1 1 calc R U . . .
C20 C 0.47297(17) 0.6397(5) 0.4465(3) 0.0316(13) Uani 1 1 d . . . . .
C21 C 0.49291(19) 0.6513(5) 0.5256(3) 0.0369(14) Uani 1 1 d . . . . .
H21 H 0.522646 0.646791 0.553558 0.044 Uiso 1 1 calc R U . . .
C22 C 0.4705(2) 0.6695(5) 0.5657(3) 0.0389(15) Uani 1 1 d . . . . .
C23 C 0.4923(2) 0.6806(7) 0.6519(4) 0.057(2) Uani 1 1 d . . . . .
H23A H 0.498811 0.755014 0.665786 0.086 Uiso 1 1 calc R U . . .
H23B H 0.518423 0.639653 0.674425 0.086 Uiso 1 1 calc R U . . .
H23C H 0.473932 0.654283 0.671451 0.086 Uiso 1 1 calc R U . . .
C24 C 0.42758(19) 0.6771(5) 0.5227(3) 0.0348(14) Uani 1 1 d . . . . .
H24 H 0.411783 0.690839 0.548304 0.042 Uiso 1 1 calc R U . . .
C25 C 0.40603(18) 0.6655(5) 0.4427(3) 0.0291(12) Uani 1 1 d . . . . .
C26 C 0.42901(17) 0.6456(4) 0.4039(3) 0.0270(12) Uani 1 1 d . . . . .
C27 C 0.36095(18) 0.6728(5) 0.4054(3) 0.0311(13) Uani 1 1 d . . . . .
H27 H 0.348943 0.696976 0.435757 0.037 Uiso 1 1 calc R U . . .
C28 C 0.29145(19) 0.6596(5) 0.3077(4) 0.0424(16) Uani 1 1 d . . . . .
C29 C 0.2735(3) 0.7204(8) 0.3409(6) 0.081(3) Uani 1 1 d . . . . .
H29 H 0.290577 0.763044 0.384062 0.097 Uiso 1 1 calc R U . . .
C30 C 0.2294(3) 0.7195(11) 0.3104(8) 0.116(5) Uani 1 1 d . . . . .
H30 H 0.217126 0.760385 0.334354 0.139 Uiso 1 1 calc R U . . .
C31 C 0.2043(3) 0.6613(9) 0.2474(7) 0.092(4) Uani 1 1 d . . . . .
H31 H 0.174854 0.660699 0.228773 0.111 Uiso 1 1 calc R U . . .
C32 C 0.2212(2) 0.6032(6) 0.2104(5) 0.056(2) Uani 1 1 d . . . . .
C33 C 0.1971(2) 0.5428(7) 0.1442(5) 0.066(3) Uani 1 1 d . . . . .
H33 H 0.167447 0.540448 0.123123 0.080 Uiso 1 1 calc R U . . .
C34 C 0.2153(2) 0.4885(8) 0.1105(4) 0.061(2) Uani 1 1 d . . . . .
H34 H 0.199112 0.447280 0.065969 0.074 Uiso 1 1 calc R U . . .
C35 C 0.2592(2) 0.4942(7) 0.1429(4) 0.0512(19) Uani 1 1 d . . . . .
H35 H 0.272057 0.456835 0.118266 0.061 Uiso 1 1 calc R U . . .
C36 C 0.26553(19) 0.6028(5) 0.2398(4) 0.0404(15) Uani 1 1 d . . . . .
C37 C 0.500000 0.9015(7) 0.250000 0.043(2) Uani 1 2 d S T P . .
C38 C 0.4909(5) 1.0081(11) 0.2643(11) 0.057(4) Uani 0.5 1 d . . P . .
H38A H 0.510281 1.027621 0.317476 0.086 Uiso 0.5 1 calc R U P . .
H38B H 0.461990 1.011744 0.255399 0.086 Uiso 0.5 1 calc R U P . .
H38C H 0.494357 1.057026 0.229543 0.086 Uiso 0.5 1 calc R U P . .
O11A O 0.4757(3) 0.8277(7) 0.2349(5) 0.034(2) Uani 0.5 1 d . . P . .
O13A O 0.221560 0.377500 -0.015821 0.052(5) Uiso 0.25 1 d . . P A 1
O11B O 0.540300 0.883841 0.269300 0.033(2) Uani 0.5 1 d . . P . .
O13B O 0.1918(8) 0.378(2) -0.0754(14) 0.075(7) Uiso 0.25 1 d . . P A 2
O12B O 0.216929 0.210690 -0.010680 0.107(10) Uiso 0.25 1 d . . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O4 2.310(4) . ?
Gd1 O2 2.314(4) . ?
Gd1 O11B 2.3514(3) 2_655 ?
Gd1 O11A 2.361(8) . ?
Gd1 O1 2.402(5) . ?
Gd1 O9 2.428(5) . ?
Gd1 O3 2.449(4) . ?
Gd1 O5 2.468(4) . ?
Gd1 O6 2.530(5) . ?
Gd1 O8 2.565(5) . ?
Gd1 N5 2.889(5) . ?
Gd1 N6 2.910(6) . ?
Zn1 O2 2.096(4) . ?
Zn1 O4 2.105(4) . ?
Zn1 N3 2.125(5) . ?
Zn1 N1 2.128(5) . ?
Zn1 N4 2.180(5) . ?
Zn1 N2 2.195(5) . ?
O1 C1 1.452(8) . ?
O1 H1 0.9500 . ?
O2 C8 1.333(7) . ?
O3 C19 1.450(8) . ?
O3 H3 0.9500 . ?
O4 C26 1.334(6) . ?
O5 N5 1.229(7) . ?
O6 N5 1.249(7) . ?
O7 N5 1.261(7) . ?
O8 N6 1.236(8) . ?
O9 N6 1.267(8) . ?
O10 N6 1.235(7) . ?
O12A N7 1.28183(5) . ?
O12A O12A 1.58535(8) 7 ?
O14 N7 1.17025(6) . ?
N1 C9 1.299(7) . ?
N1 C10 1.415(8) . ?
N2 C17 1.317(7) . ?
N2 C18 1.372(8) . ?
N3 C27 1.288(7) . ?
N3 C28 1.420(7) . ?
N4 C35 1.317(8) . ?
N4 C36 1.353(9) . ?
N7 O12B 1.21704(5) . ?
N7 O13A 1.30790(5) . ?
N7 O13B 1.46(3) . ?
C1 C2 1.506(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.389(10) . ?
C2 C8 1.404(9) . ?
C3 C4 1.378(10) . ?
C3 H3A 0.9500 . ?
C4 C6 1.373(9) . ?
C4 C5 1.520(9) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.411(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.409(9) . ?
C7 C9 1.439(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(9) . ?
C10 C18 1.430(8) . ?
C11 C12 1.387(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.362(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.409(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.412(9) . ?
C14 C18 1.414(8) . ?
C15 C16 1.347(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.411(9) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C19 C20 1.493(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.388(8) . ?
C20 C26 1.405(8) . ?
C21 C22 1.405(9) . ?
C21 H21 0.9500 . ?
C22 C24 1.376(9) . ?
C22 C23 1.511(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.403(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.406(8) . ?
C25 C27 1.440(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.366(11) . ?
C28 C36 1.417(9) . ?
C29 C30 1.415(12) . ?
C29 H29 0.9500 . ?
C30 C31 1.359(15) . ?
C30 H30 0.9500 . ?
C31 C32 1.377(13) . ?
C31 H31 0.9500 . ?
C32 C33 1.407(12) . ?
C32 C36 1.426(9) . ?
C33 C34 1.339(12) . ?
C33 H33 0.9500 . ?
C34 C35 1.406(10) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C37 O11A 1.222(10) 2_655 ?
C37 O11A 1.222(10) . ?
C37 O11B 1.3424(15) 2_655 ?
C37 O11B 1.3425(15) . ?
C37 C38 1.452(15) 2_655 ?
C37 C38 1.452(15) . ?
C38 O11B 1.868(15) 2_655 ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 H38C 0.79(3) 2_655 ?
O11A O11B 0.897(9) 2_655 ?
O11A O11A 1.570(16) 2_655 ?

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
O4 Gd1 O2 69.44(13) . . ?
O4 Gd1 O11B 148.83(9) . 2_655 ?
O2 Gd1 O11B 141.03(10) . 2_655 ?
O4 Gd1 O11A 139.0(2) . . ?
O2 Gd1 O11A 145.8(2) . . ?
O11B Gd1 O11A 21.9(2) 2_655 . ?
O4 Gd1 O1 136.28(14) . . ?
O2 Gd1 O1 73.24(14) . . ?
O11B Gd1 O1 69.04(11) 2_655 . ?
O11A Gd1 O1 84.4(2) . . ?
O4 Gd1 O9 87.28(17) . . ?
O2 Gd1 O9 122.25(16) . . ?
O11B Gd1 O9 70.59(13) 2_655 . ?
O11A Gd1 O9 84.1(2) . . ?
O1 Gd1 O9 93.98(18) . . ?
O4 Gd1 O3 73.22(14) . . ?
O2 Gd1 O3 137.86(15) . . ?
O11B Gd1 O3 79.51(11) 2_655 . ?
O11A Gd1 O3 65.9(2) . . ?
O1 Gd1 O3 148.53(15) . . ?
O9 Gd1 O3 73.77(16) . . ?
O4 Gd1 O5 119.45(16) . . ?
O2 Gd1 O5 81.41(15) . . ?
O11B Gd1 O5 80.05(12) 2_655 . ?
O11A Gd1 O5 67.9(2) . . ?
O1 Gd1 O5 75.39(17) . . ?
O9 Gd1 O5 150.65(18) . . ?
O3 Gd1 O5 101.00(15) . . ?
O4 Gd1 O6 71.95(14) . . ?
O2 Gd1 O6 77.99(16) . . ?
O11B Gd1 O6 113.90(11) 2_655 . ?
O11A Gd1 O6 92.7(2) . . ?
O1 Gd1 O6 121.29(16) . . ?
O9 Gd1 O6 144.18(17) . . ?
O3 Gd1 O6 72.43(15) . . ?
O5 Gd1 O6 50.21(16) . . ?
O4 Gd1 O8 75.12(15) . . ?
O2 Gd1 O8 72.25(15) . . ?
O11B Gd1 O8 104.55(11) 2_655 . ?
O11A Gd1 O8 125.4(2) . . ?
O1 Gd1 O8 72.44(17) . . ?
O9 Gd1 O8 50.52(16) . . ?
O3 Gd1 O8 115.99(16) . . ?
O5 Gd1 O8 142.99(18) . . ?
O6 Gd1 O8 141.56(15) . . ?
O4 Gd1 N5 95.09(15) . . ?
O2 Gd1 N5 75.61(15) . . ?
O11B Gd1 N5 99.36(11) 2_655 . ?
O11A Gd1 N5 82.0(2) . . ?
O1 Gd1 N5 97.00(16) . . ?
O9 Gd1 N5 161.31(16) . . ?
O3 Gd1 N5 89.13(14) . . ?
O5 Gd1 N5 24.97(15) . . ?
O6 Gd1 N5 25.58(15) . . ?
O8 Gd1 N5 147.83(15) . . ?
O4 Gd1 N6 79.20(15) . . ?
O2 Gd1 N6 96.92(17) . . ?
O11B Gd1 N6 88.37(12) 2_655 . ?
O11A Gd1 N6 106.0(2) . . ?
O1 Gd1 N6 83.53(17) . . ?
O9 Gd1 N6 25.48(17) . . ?
O3 Gd1 N6 94.61(17) . . ?
O5 Gd1 N6 158.45(18) . . ?
O6 Gd1 N6 150.69(15) . . ?
O8 Gd1 N6 25.09(17) . . ?
N5 Gd1 N6 171.93(17) . . ?
O2 Zn1 O4 77.65(15) . . ?
O2 Zn1 N3 109.20(18) . . ?
O4 Zn1 N3 83.73(16) . . ?
O2 Zn1 N1 81.75(17) . . ?
O4 Zn1 N1 106.59(16) . . ?
N3 Zn1 N1 166.66(18) . . ?
O2 Zn1 N4 97.77(17) . . ?
O4 Zn1 N4 157.59(18) . . ?
N3 Zn1 N4 77.06(18) . . ?
N1 Zn1 N4 94.25(19) . . ?
O2 Zn1 N2 153.83(17) . . ?
O4 Zn1 N2 94.18(16) . . ?
N3 Zn1 N2 94.31(18) . . ?
N1 Zn1 N2 76.81(18) . . ?
N4 Zn1 N2 98.61(18) . . ?
O2 Zn1 Gd1 38.86(10) . . ?
O4 Zn1 Gd1 38.82(10) . . ?
N3 Zn1 Gd1 99.13(13) . . ?
N1 Zn1 Gd1 94.19(12) . . ?
N4 Zn1 Gd1 133.43(14) . . ?
N2 Zn1 Gd1 127.89(12) . . ?
C1 O1 Gd1 123.1(4) . . ?
C1 O1 H1 118.5 . . ?
Gd1 O1 H1 118.5 . . ?
C8 O2 Zn1 123.3(3) . . ?
C8 O2 Gd1 124.4(3) . . ?
Zn1 O2 Gd1 106.50(16) . . ?
C19 O3 Gd1 121.5(3) . . ?
C19 O3 H3 119.2 . . ?
Gd1 O3 H3 119.2 . . ?
C26 O4 Zn1 123.5(3) . . ?
C26 O4 Gd1 124.7(3) . . ?
Zn1 O4 Gd1 106.35(15) . . ?
N5 O5 Gd1 97.0(3) . . ?
N5 O6 Gd1 93.5(4) . . ?
N6 O8 Gd1 93.3(4) . . ?
N6 O9 Gd1 99.0(4) . . ?
N7 O12A O12A 117.333(4) . 7 ?
C9 N1 C10 120.0(5) . . ?
C9 N1 Zn1 124.0(4) . . ?
C10 N1 Zn1 114.9(3) . . ?
C17 N2 C18 117.9(5) . . ?
C17 N2 Zn1 128.6(4) . . ?
C18 N2 Zn1 113.0(3) . . ?
C27 N3 C28 119.2(5) . . ?
C27 N3 Zn1 124.5(4) . . ?
C28 N3 Zn1 114.7(4) . . ?
C35 N4 C36 118.1(6) . . ?
C35 N4 Zn1 128.3(5) . . ?
C36 N4 Zn1 113.7(4) . . ?
O5 N5 O6 117.8(5) . . ?
O5 N5 O7 121.4(5) . . ?
O6 N5 O7 120.6(6) . . ?
O5 N5 Gd1 58.0(3) . . ?
O6 N5 Gd1 61.0(3) . . ?
O7 N5 Gd1 164.3(4) . . ?
O8 N6 O10 122.6(7) . . ?
O8 N6 O9 117.0(6) . . ?
O10 N6 O9 120.4(7) . . ?
O8 N6 Gd1 61.6(3) . . ?
O10 N6 Gd1 174.2(6) . . ?
O9 N6 Gd1 55.5(3) . . ?
O14 N7 O12B 125.079(1) . . ?
O14 N7 O12A 147.825(1) . . ?
O14 N7 O13A 118.578(3) . . ?
O12A N7 O13A 93.302(4) . . ?
O14 N7 O13B 95.4(10) . . ?
O12B N7 O13B 129.8(10) . . ?
O1 C1 C2 110.9(5) . . ?
O1 C1 H1A 109.5 . . ?
C2 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
C3 C2 C8 119.7(6) . . ?
C3 C2 C1 123.5(6) . . ?
C8 C2 C1 116.8(6) . . ?
C4 C3 C2 123.0(6) . . ?
C4 C3 H3A 118.5 . . ?
C2 C3 H3A 118.5 . . ?
C6 C4 C3 117.2(6) . . ?
C6 C4 C5 122.1(7) . . ?
C3 C4 C5 120.7(7) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 C7 122.7(7) . . ?
C4 C6 H6 118.7 . . ?
C7 C6 H6 118.7 . . ?
C8 C7 C6 118.9(6) . . ?
C8 C7 C9 123.3(5) . . ?
C6 C7 C9 117.7(6) . . ?
O2 C8 C2 119.4(6) . . ?
O2 C8 C7 122.1(5) . . ?
C2 C8 C7 118.5(5) . . ?
N1 C9 C7 125.0(6) . . ?
N1 C9 H9 117.5 . . ?
C7 C9 H9 117.5 . . ?
C11 C10 N1 125.8(5) . . ?
C11 C10 C18 118.5(6) . . ?
N1 C10 C18 115.7(5) . . ?
C10 C11 C12 121.3(6) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C13 C12 C11 121.5(7) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C14 119.6(7) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C15 123.6(6) . . ?
C13 C14 C18 119.5(6) . . ?
C15 C14 C18 116.9(6) . . ?
C16 C15 C14 120.2(6) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 119.4(6) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
N2 C17 C16 123.1(6) . . ?
N2 C17 H17 118.5 . . ?
C16 C17 H17 118.5 . . ?
N2 C18 C14 122.6(5) . . ?
N2 C18 C10 117.9(5) . . ?
C14 C18 C10 119.5(6) . . ?
O3 C19 C20 109.2(5) . . ?
O3 C19 H19A 109.8 . . ?
C20 C19 H19A 109.8 . . ?
O3 C19 H19B 109.8 . . ?
C20 C19 H19B 109.8 . . ?
H19A C19 H19B 108.3 . . ?
C21 C20 C26 120.0(6) . . ?
C21 C20 C19 121.6(5) . . ?
C26 C20 C19 118.4(5) . . ?
C20 C21 C22 122.1(6) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C24 C22 C21 116.8(5) . . ?
C24 C22 C23 121.2(6) . . ?
C21 C22 C23 121.9(6) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 C25 123.1(6) . . ?
C22 C24 H24 118.5 . . ?
C25 C24 H24 118.5 . . ?
C24 C25 C26 119.1(5) . . ?
C24 C25 C27 117.0(5) . . ?
C26 C25 C27 123.9(5) . . ?
O4 C26 C20 118.6(5) . . ?
O4 C26 C25 122.6(5) . . ?
C20 C26 C25 118.8(5) . . ?
N3 C27 C25 126.5(5) . . ?
N3 C27 H27 116.7 . . ?
C25 C27 H27 116.7 . . ?
C29 C28 C36 119.7(6) . . ?
C29 C28 N3 124.9(7) . . ?
C36 C28 N3 115.4(6) . . ?
C28 C29 C30 119.5(9) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C31 C30 C29 121.3(9) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C30 C31 C32 120.6(8) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C31 C32 C33 123.8(7) . . ?
C31 C32 C36 119.2(8) . . ?
C33 C32 C36 117.0(7) . . ?
C34 C33 C32 120.9(7) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 118.0(8) . . ?
C33 C34 H34 121.0 . . ?
C35 C34 H34 121.0 . . ?
N4 C35 C34 124.3(8) . . ?
N4 C35 H35 117.9 . . ?
C34 C35 H35 117.9 . . ?
N4 C36 C28 118.9(5) . . ?
N4 C36 C32 121.7(6) . . ?
C28 C36 C32 119.4(7) . . ?
O11A C37 O11A 79.9(10) 2_655 . ?
O11A C37 O11B 120.2(8) 2_655 2_655 ?
O11A C37 O11B 40.6(4) . 2_655 ?
O11A C37 O11B 40.6(4) 2_655 . ?
O11A C37 O11B 120.2(8) . . ?
O11B C37 O11B 160.7(7) 2_655 . ?
O11A C37 C38 123.8(7) 2_655 2_655 ?
O11A C37 C38 150.6(9) . 2_655 ?
O11B C37 C38 114.8(7) 2_655 2_655 ?
O11B C37 C38 83.8(6) . 2_655 ?
O11A C37 C38 150.6(9) 2_655 . ?
O11A C37 C38 123.8(7) . . ?
O11B C37 C38 83.8(6) 2_655 . ?
O11B C37 C38 114.8(7) . . ?
C38 C37 C38 42.7(12) 2_655 . ?
C37 C38 O11B 45.6(4) . 2_655 ?
C37 C38 H38A 109.5 . . ?
O11B C38 H38A 126.6 2_655 . ?
C37 C38 H38B 109.5 . . ?
O11B C38 H38B 63.9 2_655 . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
O11B C38 H38C 122.9 2_655 . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C38 H38C 124(3) . 2_655 ?
O11B C38 H38C 166(6) 2_655 2_655 ?
H38A C38 H38C 63.4 . 2_655 ?
H38B C38 H38C 125.4 . 2_655 ?
H38C C38 H38C 46.1 . 2_655 ?
O11B O11A C37 76.9(7) 2_655 . ?
O11B O11A O11A 126.5(5) 2_655 2_655 ?
C37 O11A O11A 50.0(5) . 2_655 ?
O11B O11A Gd1 78.4(5) 2_655 . ?
C37 O11A Gd1 148.3(6) . . ?
O11A O11A Gd1 145.2(5) 2_655 . ?
O11A O11B C37 62.5(6) 2_655 . ?
O11A O11B C38 112.4(7) 2_655 2_655 ?
C37 O11B C38 50.6(5) . 2_655 ?
O11A O11B Gd1 79.7(5) 2_655 2_655 ?
C37 O11B Gd1 137.4(3) . 2_655 ?
C38 O11B Gd1 150.5(5) 2_655 2_655 ?

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 O5 N5 O6 -12.7(6) . . . . ?
Gd1 O5 N5 O7 161.5(5) . . . . ?
Gd1 O6 N5 O5 12.3(6) . . . . ?
Gd1 O6 N5 O7 -161.9(5) . . . . ?
Gd1 O8 N6 O10 -175.4(6) . . . . ?
Gd1 O8 N6 O9 4.3(6) . . . . ?
Gd1 O9 N6 O8 -4.6(7) . . . . ?
Gd1 O9 N6 O10 175.1(6) . . . . ?
O12A O12A N7 O14 -149.554(2) 7 . . . ?
O12A O12A N7 O13A 22.979(2) 7 . . . ?
Gd1 O1 C1 C2 -61.2(7) . . . . ?
O1 C1 C2 C3 -120.2(7) . . . . ?
O1 C1 C2 C8 59.4(8) . . . . ?
C8 C2 C3 C4 -0.8(10) . . . . ?
C1 C2 C3 C4 178.8(6) . . . . ?
C2 C3 C4 C6 -2.1(10) . . . . ?
C2 C3 C4 C5 -179.9(6) . . . . ?
C3 C4 C6 C7 2.6(9) . . . . ?
C5 C4 C6 C7 -179.6(6) . . . . ?
C4 C6 C7 C8 -0.3(9) . . . . ?
C4 C6 C7 C9 -176.9(6) . . . . ?
Zn1 O2 C8 C2 146.5(4) . . . . ?
Gd1 O2 C8 C2 -64.0(7) . . . . ?
Zn1 O2 C8 C7 -35.1(7) . . . . ?
Gd1 O2 C8 C7 114.5(5) . . . . ?
C3 C2 C8 O2 -178.4(5) . . . . ?
C1 C2 C8 O2 2.0(8) . . . . ?
C3 C2 C8 C7 3.1(9) . . . . ?
C1 C2 C8 C7 -176.5(5) . . . . ?
C6 C7 C8 O2 179.0(5) . . . . ?
C9 C7 C8 O2 -4.7(9) . . . . ?
C6 C7 C8 C2 -2.6(8) . . . . ?
C9 C7 C8 C2 173.8(6) . . . . ?
C10 N1 C9 C7 -175.2(5) . . . . ?
Zn1 N1 C9 C7 17.7(8) . . . . ?
C8 C7 C9 N1 13.8(9) . . . . ?
C6 C7 C9 N1 -169.8(6) . . . . ?
C9 N1 C10 C11 22.0(8) . . . . ?
Zn1 N1 C10 C11 -169.8(5) . . . . ?
C9 N1 C10 C18 -159.4(5) . . . . ?
Zn1 N1 C10 C18 8.8(6) . . . . ?
N1 C10 C11 C12 179.8(6) . . . . ?
C18 C10 C11 C12 1.3(9) . . . . ?
C10 C11 C12 C13 -0.6(11) . . . . ?
C11 C12 C13 C14 0.7(11) . . . . ?
C12 C13 C14 C15 177.5(6) . . . . ?
C12 C13 C14 C18 -1.6(9) . . . . ?
C13 C14 C15 C16 -178.4(6) . . . . ?
C18 C14 C15 C16 0.7(9) . . . . ?
C14 C15 C16 C17 -2.1(9) . . . . ?
C18 N2 C17 C16 -0.3(8) . . . . ?
Zn1 N2 C17 C16 -172.1(4) . . . . ?
C15 C16 C17 N2 1.9(9) . . . . ?
C17 N2 C18 C14 -1.1(8) . . . . ?
Zn1 N2 C18 C14 171.9(4) . . . . ?
C17 N2 C18 C10 176.6(5) . . . . ?
Zn1 N2 C18 C10 -10.3(6) . . . . ?
C13 C14 C18 N2 -179.9(5) . . . . ?
C15 C14 C18 N2 0.9(8) . . . . ?
C13 C14 C18 C10 2.4(8) . . . . ?
C15 C14 C18 C10 -176.8(5) . . . . ?
C11 C10 C18 N2 180.0(5) . . . . ?
N1 C10 C18 N2 1.3(7) . . . . ?
C11 C10 C18 C14 -2.2(8) . . . . ?
N1 C10 C18 C14 179.1(5) . . . . ?
Gd1 O3 C19 C20 -62.9(6) . . . . ?
O3 C19 C20 C21 -117.1(6) . . . . ?
O3 C19 C20 C26 62.2(7) . . . . ?
C26 C20 C21 C22 -0.2(9) . . . . ?
C19 C20 C21 C22 179.1(6) . . . . ?
C20 C21 C22 C24 -1.0(9) . . . . ?
C20 C21 C22 C23 179.1(6) . . . . ?
C21 C22 C24 C25 1.3(10) . . . . ?
C23 C22 C24 C25 -178.9(6) . . . . ?
C22 C24 C25 C26 -0.3(9) . . . . ?
C22 C24 C25 C27 178.4(6) . . . . ?
Zn1 O4 C26 C20 146.5(4) . . . . ?
Gd1 O4 C26 C20 -63.3(6) . . . . ?
Zn1 O4 C26 C25 -35.4(7) . . . . ?
Gd1 O4 C26 C25 114.8(5) . . . . ?
C21 C20 C26 O4 179.4(5) . . . . ?
C19 C20 C26 O4 0.1(8) . . . . ?
C21 C20 C26 C25 1.3(9) . . . . ?
C19 C20 C26 C25 -178.1(5) . . . . ?
C24 C25 C26 O4 -179.1(5) . . . . ?
C27 C25 C26 O4 2.3(9) . . . . ?
C24 C25 C26 C20 -1.0(8) . . . . ?
C27 C25 C26 C20 -179.6(6) . . . . ?
C28 N3 C27 C25 178.8(6) . . . . ?
Zn1 N3 C27 C25 13.9(9) . . . . ?
C24 C25 C27 N3 -169.4(6) . . . . ?
C26 C25 C27 N3 9.2(10) . . . . ?
C27 N3 C28 C29 21.0(11) . . . . ?
Zn1 N3 C28 C29 -172.7(8) . . . . ?
C27 N3 C28 C36 -160.7(6) . . . . ?
Zn1 N3 C28 C36 5.6(7) . . . . ?
C36 C28 C29 C30 4.9(16) . . . . ?
N3 C28 C29 C30 -176.9(10) . . . . ?
C28 C29 C30 C31 -2(2) . . . . ?
C29 C30 C31 C32 -1(2) . . . . ?
C30 C31 C32 C33 -178.8(11) . . . . ?
C30 C31 C32 C36 1.4(17) . . . . ?
C31 C32 C33 C34 179.5(10) . . . . ?
C36 C32 C33 C34 -0.6(12) . . . . ?
C32 C33 C34 C35 -0.4(13) . . . . ?
C36 N4 C35 C34 -1.1(11) . . . . ?
Zn1 N4 C35 C34 180.0(6) . . . . ?
C33 C34 C35 N4 1.3(12) . . . . ?
C35 N4 C36 C28 178.9(6) . . . . ?
Zn1 N4 C36 C28 -2.0(8) . . . . ?
C35 N4 C36 C32 0.0(10) . . . . ?
Zn1 N4 C36 C32 179.1(5) . . . . ?
C29 C28 C36 N4 176.1(8) . . . . ?
N3 C28 C36 N4 -2.3(9) . . . . ?
C29 C28 C36 C32 -5.0(11) . . . . ?
N3 C28 C36 C32 176.6(6) . . . . ?
C31 C32 C36 N4 -179.3(8) . . . . ?
C33 C32 C36 N4 0.8(11) . . . . ?
C31 C32 C36 C28 1.8(12) . . . . ?
C33 C32 C36 C28 -178.0(7) . . . . ?
O11A C37 C38 O11B -147.0(14) 2_655 . . 2_655 ?
O11A C37 C38 O11B -7.6(8) . . . 2_655 ?
O11B C37 C38 O11B -174.8(3) . . . 2_655 ?
C38 C37 C38 O11B 138(2) 2_655 . . 2_655 ?
O11A C37 O11A O11B 172.7(9) 2_655 . . 2_655 ?
O11B C37 O11A O11B 178.2(2) . . . 2_655 ?
C38 C37 O11A O11B -40.6(17) 2_655 . . 2_655 ?
C38 C37 O11A O11B 11.6(12) . . . 2_655 ?
O11B C37 O11A O11A -172.7(9) 2_655 . . 2_655 ?
O11B C37 O11A O11A 5.5(7) . . . 2_655 ?
C38 C37 O11A O11A 146.7(14) 2_655 . . 2_655 ?
C38 C37 O11A O11A -161.1(10) . . . 2_655 ?
O11A C37 O11A Gd1 132.9(15) 2_655 . . . ?
O11B C37 O11A Gd1 -39.8(9) 2_655 . . . ?
O11B C37 O11A Gd1 138.4(10) . . . . ?
C38 C37 O11A Gd1 -80.4(18) 2_655 . . . ?
C38 C37 O11A Gd1 -28.2(17) . . . . ?
O11A C37 O11B O11A -8.3(10) . . . 2_655 ?
O11B C37 O11B O11A -4.8(6) 2_655 . . 2_655 ?
C38 C37 O11B O11A -170.3(10) 2_655 . . 2_655 ?
C38 C37 O11B O11A 159.4(10) . . . 2_655 ?
O11A C37 O11B C38 170.3(10) 2_655 . . 2_655 ?
O11A C37 O11B C38 162.0(9) . . . 2_655 ?
O11B C37 O11B C38 165.6(8) 2_655 . . 2_655 ?
C38 C37 O11B C38 -30.2(16) . . . 2_655 ?
O11A C37 O11B Gd1 30.0(6) 2_655 . . 2_655 ?
O11A C37 O11B Gd1 21.6(5) . . . 2_655 ?
O11B C37 O11B Gd1 25.21(17) 2_655 . . 2_655 ?
C38 C37 O11B Gd1 -140.4(8) 2_655 . . 2_655 ?
C38 C37 O11B Gd1 -170.6(8) . . . 2_655 ?

_refine_diff_density_max         2.286
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.122



####################################################################### 
# 
# 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_16dece_0m
_database_code_depnum_ccdc_archive 'CCDC 2194868'
loop_
_audit_author_name
_audit_author_address
'Sourav Das'
;IITRAM
India
;
_audit_update_record             
;
2022-08-04 deposited with the CCDC.	2024-03-18 downloaded from the CCDC.
;
_audit_creation_date             2021-01-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H42 N4 O10 Tb Zn2, N O3'
_chemical_formula_sum            'C42 H42 N5 O13 Tb Zn2'
_chemical_formula_weight         1114.46
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.9571(9)
_cell_length_b                   20.8492(16)
_cell_length_c                   18.1968(15)
_cell_angle_alpha                90
_cell_angle_beta                 106.113(2)
_cell_angle_gamma                90
_cell_volume                     4358.2(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9112
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      2.75
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.767
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1537 before and 0.0589 after correction.
The Ratio of minimum to maximum transmission is 0.8672.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.045
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.028
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            52826
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.275
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6933
_reflns_number_total             8098
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.493
_refine_diff_density_min         -2.270
_refine_diff_density_rms         0.241
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         8098
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0471
_refine_ls_restrained_S_all      1.095
_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)+(0.0679P)²+30.2346P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1381
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H10(0.046) H9(0.075) H1A(0.024) H1B(0.024) H19A(0.023)
 H19B(0.023) H3(0.023) H6(0.021) H16(0.023) H21(0.023) H27(0.02) H9A(0.019)
 H15(0.021) H30(0.026) H33(0.03) H5A(0.042) H5B(0.042) H5C(0.042) H17(0.022)
 H31(0.03) H24(0.023) H34(0.031) H35(0.029) H29(0.025) H23A(0.046) H23B(0.046)
 H23C(0.046) H13(0.029) H11(0.027) H40A(0.042) H40B(0.042) H40C(0.042)
 H38A(0.057) H38B(0.057) H38C(0.057) H12(0.033) H41A(0.085) H41B(0.085)
 H41C(0.085) H0AA(0.075) H0AB(0.075) H0AC(0.075)
 Fixed X: H1A(0.639193) H1B(0.676683) H19A(0.694519) H19B(0.753637)
 H3(0.437833) H6(0.222782) H16(0.680484) H21(0.500748) H27(0.339949)
 H9A(0.281785) H15(0.487661) H30(0.203693) H33(0.525289) H5A(0.197835)
 H5B(0.144467) H5C(0.2332) H17(0.730793) H31(0.325985) H24(0.287344)
 H34(0.709219) H35(0.761678) H29(0.267496) H23A(0.308272) H23B(0.215322)
 H23C(0.255153) H13(0.275717) H11(0.205816) H40A(0.835466) H40B(0.929603)
 H40C(0.924653) H38A(0.978091) H38B(1.041501) H38C(0.949515) H12(0.144119)
 H41A(1.024034) H41B(1.044798) H41C(0.92076) H0AA(1.091427) H0AB(1.067662)
 H0AC(1.116376)
 Fixed Y: H1A(0.613625) H1B(0.68487) H19A(0.785028) H19B(0.719696)
 H3(0.592344) H6(0.69725) H16(0.99823) H21(0.777407) H27(0.56419) H9A(0.779512)
 H15(1.022622) H30(0.398702) H33(0.336269) H5A(0.601203) H5B(0.605096)
 H5C(0.550568) H17(0.919026) H31(0.344465) H24(0.639688) H34(0.377909)
 H35(0.469875) H29(0.492195) H23A(0.748152) H23B(0.712093) H23C(0.781413)
 H13(0.996718) H11(0.858437) H40A(0.947134) H40B(0.893695) H40C(0.931308)
 H38A(0.546599) H38B(0.526969) H38C(0.480782) H12(0.93828) H41A(0.82069)
 H41B(0.796876) H41C(0.81993) H0AA(0.648145) H0AB(0.653751) H0AC(0.712813)
 Fixed Z: H1A(0.248885) H1B(0.270235) H19A(0.62701) H19B(0.616527)
 H3(0.221181) H6(0.303675) H16(0.658839) H21(0.626705) H27(0.446504)
 H9A(0.384993) H15(0.641028) H30(0.311323) H33(0.231478) H5A(0.160139)
 H5B(0.229571) H5C(0.226235) H17(0.584181) H31(0.256319) H24(0.516421)
 H34(0.24971) H35(0.323633) H29(0.382258) H23A(0.657948) H23B(0.593332)
 H23C(0.578654) H13(0.573711) H11(0.413299) H40A(0.352819) H40B(0.358091)
 H40C(0.43172) H38A(0.633628) H38B(0.572296) H38C(0.59087) H12(0.483179)
 H41A(0.549046) H41B(0.63349) H41C(0.586521) H0AA(0.386633) H0AB(0.46689)
 H0AC(0.432219)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.78829(3) 0.70559(2) 0.44973(2) 0.01731(11) Uani 1 1 d D . . . .
Zn1 Zn 0.60411(6) 0.82420(3) 0.45010(4) 0.01344(17) Uani 1 1 d . . . . .
Zn2 Zn 0.64871(6) 0.56575(3) 0.41985(4) 0.01536(17) Uani 1 1 d . . . . .
O3 O 0.7225(4) 0.7757(2) 0.5257(2) 0.0156(9) Uani 1 1 d . . . . .
O2 O 0.5979(4) 0.7485(2) 0.3735(2) 0.0165(9) Uani 1 1 d . . . . .
O4 O 0.6465(4) 0.6440(2) 0.4936(2) 0.0169(9) Uani 1 1 d . . . . .
O1 O 0.7141(4) 0.6264(2) 0.3590(2) 0.0186(9) Uani 1 1 d . . . . .
O6 O 0.6990(4) 0.8837(2) 0.4055(2) 0.0166(9) Uani 1 1 d . . . . .
O7 O 0.7853(4) 0.5229(2) 0.4936(3) 0.0229(10) Uani 1 1 d . . . . .
O8 O 0.8881(4) 0.6139(2) 0.5086(3) 0.0241(10) Uani 1 1 d . . . . .
O10 O 0.9614(4) 0.7334(2) 0.5562(3) 0.0304(12) Uani 1 1 d D . . . .
H10 H 0.991(5) 0.7081(11) 0.5940(19) 0.046 Uiso 1 1 d DR . . . .
N2 N 0.5739(4) 0.8939(2) 0.5278(3) 0.0142(10) Uani 1 1 d . . . . .
N4 N 0.6143(5) 0.4838(2) 0.3471(3) 0.0184(11) Uani 1 1 d . . . . .
O5 O 0.8300(4) 0.8074(2) 0.4062(3) 0.0258(11) Uani 1 1 d . . . . .
N1 N 0.4250(4) 0.8226(2) 0.4232(3) 0.0133(10) Uani 1 1 d . . . . .
N3 N 0.4794(5) 0.5461(2) 0.4181(3) 0.0153(11) Uani 1 1 d . . . . .
O9 O 0.9387(6) 0.6989(3) 0.3811(4) 0.0502(14) Uani 1 1 d D . . . .
H9 H 0.9252(19) 0.683(3) 0.3354(12) 0.075 Uiso 1 1 d DR . . . .
C2 C 0.5207(6) 0.6626(3) 0.2894(3) 0.0172(13) Uani 1 1 d . . . . .
C26 C 0.5602(6) 0.6645(3) 0.5194(3) 0.0156(13) Uani 1 1 d . . . . .
C1 C 0.6424(6) 0.6471(3) 0.2864(4) 0.0203(14) Uani 1 1 d . . . . .
H1A H 0.639193 0.613625 0.248885 0.024 Uiso 1 1 calc R . . . .
H1B H 0.676683 0.684870 0.270235 0.024 Uiso 1 1 calc R . . . .
C19 C 0.6948(6) 0.7506(3) 0.5913(3) 0.0188(13) Uani 1 1 d . . . . .
H19A H 0.694519 0.785028 0.627010 0.023 Uiso 1 1 calc R . . . .
H19B H 0.753637 0.719696 0.616527 0.023 Uiso 1 1 calc R . . . .
C7 C 0.3912(6) 0.7281(3) 0.3400(3) 0.0157(13) Uani 1 1 d . . . . .
C3 C 0.4259(6) 0.6261(3) 0.2515(3) 0.0189(13) Uani 1 1 d . . . . .
H3 H 0.437833 0.592344 0.221181 0.023 Uiso 1 1 calc R . . . .
C32 C 0.4663(6) 0.4040(3) 0.2930(3) 0.0202(14) Uani 1 1 d . . . . .
C8 C 0.5046(6) 0.7153(3) 0.3364(3) 0.0159(13) Uani 1 1 d . . . . .
C20 C 0.5770(6) 0.7185(3) 0.5686(3) 0.0162(13) Uani 1 1 d . . . . .
C6 C 0.2973(6) 0.6883(3) 0.3000(3) 0.0176(13) Uani 1 1 d . . . . .
H6 H 0.222782 0.697250 0.303675 0.021 Uiso 1 1 calc R . . . .
N5 N 1.0175(7) 0.6960(4) 0.7514(4) 0.0434(18) Uani 1 1 d D . . . .
C36 C 0.5040(6) 0.4596(3) 0.3364(3) 0.0161(13) Uani 1 1 d . . . . .
C16 C 0.6229(6) 0.9760(3) 0.6229(4) 0.0196(14) Uani 1 1 d . . . . .
H16 H 0.680484 0.998230 0.658839 0.023 Uiso 1 1 calc R . . . .
C21 C 0.4872(6) 0.7418(3) 0.5947(3) 0.0191(14) Uani 1 1 d . . . . .
H21 H 0.500748 0.777407 0.626705 0.023 Uiso 1 1 calc R . . . .
C27 C 0.4156(6) 0.5788(3) 0.4531(3) 0.0169(13) Uani 1 1 d . . . . .
H27 H 0.339949 0.564190 0.446504 0.020 Uiso 1 1 calc R . . . .
C9 C 0.3593(6) 0.7787(3) 0.3844(3) 0.0158(13) Uani 1 1 d . . . . .
H9A H 0.281785 0.779512 0.384993 0.019 Uiso 1 1 calc R . . . .
C4 C 0.3127(6) 0.6374(3) 0.2565(3) 0.0180(13) Uani 1 1 d . . . . .
C15 C 0.5087(6) 0.9898(3) 0.6129(3) 0.0174(13) Uani 1 1 d . . . . .
H15 H 0.487661 1.022622 0.641028 0.021 Uiso 1 1 calc R . . . .
C25 C 0.4494(6) 0.6348(3) 0.5009(3) 0.0160(13) Uani 1 1 d . . . . .
C30 C 0.2791(6) 0.4135(3) 0.3174(4) 0.0219(14) Uani 1 1 d . . . . .
H30 H 0.203693 0.398702 0.311323 0.026 Uiso 1 1 calc R . . . .
C28 C 0.4289(6) 0.4919(3) 0.3726(3) 0.0179(13) Uani 1 1 d . . . . .
C33 C 0.5470(7) 0.3733(3) 0.2604(4) 0.0252(16) Uani 1 1 d . . . . .
H33 H 0.525289 0.336269 0.231478 0.030 Uiso 1 1 calc R . . . .
C5 C 0.2129(6) 0.5946(3) 0.2142(4) 0.0278(16) Uani 1 1 d . . . . .
H5A H 0.197835 0.601203 0.160139 0.042 Uiso 1 1 calc GR . . . .
H5B H 0.144467 0.605096 0.229571 0.042 Uiso 1 1 calc GR . . . .
H5C H 0.233200 0.550568 0.226235 0.042 Uiso 1 1 calc GR . . . .
C17 C 0.6524(6) 0.9277(3) 0.5781(3) 0.0180(13) Uani 1 1 d . . . . .
H17 H 0.730793 0.919026 0.584181 0.022 Uiso 1 1 calc R . . . .
C18 C 0.4589(5) 0.9057(3) 0.5173(3) 0.0141(12) Uani 1 1 d . . . . .
C39 C 0.7958(6) 0.8639(3) 0.3997(3) 0.0180(13) Uani 1 1 d . . . . .
C31 C 0.3517(7) 0.3815(3) 0.2845(4) 0.0246(15) Uani 1 1 d . . . . .
H31 H 0.325985 0.344465 0.256319 0.030 Uiso 1 1 calc R . . . .
C10 C 0.3767(5) 0.8692(3) 0.4626(3) 0.0144(12) Uani 1 1 d . . . . .
C24 C 0.3594(6) 0.6600(3) 0.5292(4) 0.0191(13) Uani 1 1 d . . . . .
H24 H 0.287344 0.639688 0.516421 0.023 Uiso 1 1 calc R . . . .
C34 C 0.6562(7) 0.3977(3) 0.2713(4) 0.0260(16) Uani 1 1 d . . . . .
H34 H 0.709219 0.377909 0.249710 0.031 Uiso 1 1 calc R . . . .
C37 C 0.8744(6) 0.5566(3) 0.5244(4) 0.0217(14) Uani 1 1 d . . . . .
C35 C 0.6869(7) 0.4535(3) 0.3158(4) 0.0239(15) Uani 1 1 d . . . . .
H35 H 0.761678 0.469875 0.323633 0.029 Uiso 1 1 calc R . . . .
C29 C 0.3185(6) 0.4699(3) 0.3611(4) 0.0212(14) Uani 1 1 d . . . . .
H29 H 0.267496 0.492195 0.382258 0.025 Uiso 1 1 calc R . . . .
C22 C 0.3751(6) 0.7135(3) 0.5748(4) 0.0201(14) Uani 1 1 d . . . . .
C14 C 0.4219(6) 0.9546(3) 0.5601(3) 0.0168(13) Uani 1 1 d . . . . .
C23 C 0.2799(7) 0.7413(4) 0.6038(4) 0.0306(17) Uani 1 1 d . . . . .
H23A H 0.308272 0.748152 0.657948 0.046 Uiso 1 1 calc GR . . . .
H23B H 0.215322 0.712093 0.593332 0.046 Uiso 1 1 calc GR . . . .
H23C H 0.255153 0.781413 0.578654 0.046 Uiso 1 1 calc GR . . . .
O11 O 1.0246(10) 0.6661(4) 0.6964(6) 0.101(3) Uani 1 1 d . . . . .
C13 C 0.3020(6) 0.9654(3) 0.5461(4) 0.0238(15) Uani 1 1 d . . . . .
H13 H 0.275717 0.996718 0.573711 0.029 Uiso 1 1 calc R . . . .
C11 C 0.2604(6) 0.8818(3) 0.4499(4) 0.0226(14) Uani 1 1 d . . . . .
H11 H 0.205816 0.858437 0.413299 0.027 Uiso 1 1 calc R . . . .
C40 C 0.8790(6) 0.9136(3) 0.3842(5) 0.0277(16) Uani 1 1 d . . . . .
H40A H 0.835466 0.947134 0.352819 0.042 Uiso 1 1 calc GR . . . .
H40B H 0.929603 0.893695 0.358091 0.042 Uiso 1 1 calc GR . . . .
H40C H 0.924653 0.931308 0.431720 0.042 Uiso 1 1 calc GR . . . .
C38 C 0.9695(7) 0.5248(4) 0.5859(5) 0.0380(19) Uani 1 1 d . . . . .
H38A H 0.978091 0.546599 0.633628 0.057 Uiso 1 1 calc GR . . . .
H38B H 1.041501 0.526969 0.572296 0.057 Uiso 1 1 calc GR . . . .
H38C H 0.949515 0.480782 0.590870 0.057 Uiso 1 1 calc GR . . . .
O13 O 1.0640(10) 0.6950(8) 0.8182(6) 0.153(4) Uani 1 1 d D . . . .
C12 C 0.2233(6) 0.9302(3) 0.4921(4) 0.0272(16) Uani 1 1 d . . . . .
H12 H 0.144119 0.938280 0.483179 0.033 Uiso 1 1 calc R . . . .
C41 C 0.9902(8) 0.7982(4) 0.5836(7) 0.057(3) Uani 1 1 d D . . . .
H41A H 1.024034 0.820690 0.549046 0.085 Uiso 1 1 calc GR . . . .
H41B H 1.044798 0.796876 0.633490 0.085 Uiso 1 1 calc GR . . . .
H41C H 0.920760 0.819930 0.586521 0.085 Uiso 1 1 calc GR . . . .
O12 O 0.9470(10) 0.7364(8) 0.7377(6) 0.153(4) Uani 1 1 d D . . . .
C0AA C 1.0658(8) 0.6762(5) 0.4205(6) 0.0502(14) Uani 1 1 d D . . . .
H0AA H 1.091427 0.648145 0.386633 0.075 Uiso 1 1 calc GR . . . .
H0AB H 1.067662 0.653751 0.466890 0.075 Uiso 1 1 calc GR . . . .
H0AC H 1.116376 0.712813 0.432219 0.075 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 Zn1 3.3125(8) . ?
Tb1 Zn2 3.3283(8) . ?
Tb1 O3 2.296(4) . ?
Tb1 O2 2.481(4) . ?
Tb1 O4 2.431(4) . ?
Tb1 O1 2.329(4) . ?
Tb1 O8 2.349(5) . ?
Tb1 O10 2.480(5) . ?
Tb1 O5 2.367(5) . ?
Tb1 O9 2.461(6) . ?
Zn1 O3 1.960(4) . ?
Zn1 O2 2.093(4) . ?
Zn1 O6 1.999(4) . ?
Zn1 N2 2.127(5) . ?
Zn1 N1 2.061(5) . ?
Zn2 O4 2.116(4) . ?
Zn2 O1 1.980(4) . ?
Zn2 O7 2.013(5) . ?
Zn2 N4 2.130(5) . ?
Zn2 N3 2.056(5) . ?
O3 C19 1.423(7) . ?
O2 C8 1.328(8) . ?
O4 C26 1.319(8) . ?
O1 C1 1.427(8) . ?
O6 C39 1.261(8) . ?
O7 C37 1.269(8) . ?
O8 C37 1.250(8) . ?
O10 H10 0.861(10) . ?
O10 C41 1.447(9) . ?
N2 C17 1.319(8) . ?
N2 C18 1.357(8) . ?
N4 C36 1.375(8) . ?
N4 C35 1.323(9) . ?
O5 C39 1.241(8) . ?
N1 C9 1.283(8) . ?
N1 C10 1.421(8) . ?
N3 C27 1.313(8) . ?
N3 C28 1.432(8) . ?
O9 H9 0.869(10) . ?
O9 C0AA 1.563(12) . ?
C2 C1 1.507(9) . ?
C2 C3 1.381(9) . ?
C2 C8 1.436(9) . ?
C26 C20 1.417(9) . ?
C26 C25 1.416(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.510(9) . ?
C7 C8 1.401(9) . ?
C7 C6 1.424(9) . ?
C7 C9 1.442(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.402(10) . ?
C32 C36 1.405(9) . ?
C32 C33 1.417(10) . ?
C32 C31 1.416(10) . ?
C20 C21 1.377(9) . ?
C6 H6 0.9300 . ?
C6 C4 1.368(9) . ?
N5 O11 1.203(11) . ?
N5 O13 1.188(10) . ?
N5 O12 1.168(12) . ?
C36 C28 1.422(9) . ?
C16 H16 0.9300 . ?
C16 C15 1.358(10) . ?
C16 C17 1.402(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.416(10) . ?
C27 H27 0.9300 . ?
C27 C25 1.444(9) . ?
C9 H9A 0.9300 . ?
C4 C5 1.516(9) . ?
C15 H15 0.9300 . ?
C15 C14 1.409(9) . ?
C25 C24 1.418(9) . ?
C30 H30 0.9300 . ?
C30 C31 1.359(10) . ?
C30 C29 1.425(9) . ?
C28 C29 1.357(9) . ?
C33 H33 0.9300 . ?
C33 C34 1.364(10) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C17 H17 0.9300 . ?
C18 C10 1.413(9) . ?
C18 C14 1.426(9) . ?
C39 C40 1.517(9) . ?
C31 H31 0.9300 . ?
C10 C11 1.369(9) . ?
C24 H24 0.9300 . ?
C24 C22 1.371(9) . ?
C34 H34 0.9300 . ?
C34 C35 1.407(10) . ?
C37 C38 1.509(10) . ?
C35 H35 0.9300 . ?
C29 H29 0.9300 . ?
C22 C23 1.498(9) . ?
C14 C13 1.403(9) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C13 H13 0.9300 . ?
C13 C12 1.369(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.414(9) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C12 H12 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 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
Zn1 Tb1 Zn2 110.53(2) . . ?
O3 Tb1 Zn1 35.36(10) . . ?
O3 Tb1 Zn2 114.56(11) . . ?
O3 Tb1 O2 72.10(14) . . ?
O3 Tb1 O4 75.63(15) . . ?
O3 Tb1 O1 138.71(15) . . ?
O3 Tb1 O8 117.30(16) . . ?
O3 Tb1 O10 74.45(16) . . ?
O3 Tb1 O5 76.72(16) . . ?
O3 Tb1 O9 139.67(19) . . ?
O2 Tb1 Zn1 39.15(9) . . ?
O2 Tb1 Zn2 83.35(10) . . ?
O4 Tb1 Zn1 82.50(10) . . ?
O4 Tb1 Zn2 39.38(10) . . ?
O4 Tb1 O2 76.09(14) . . ?
O4 Tb1 O10 111.96(16) . . ?
O4 Tb1 O9 144.17(18) . . ?
O1 Tb1 Zn1 114.07(11) . . ?
O1 Tb1 Zn2 35.75(11) . . ?
O1 Tb1 O2 75.49(14) . . ?
O1 Tb1 O4 72.26(15) . . ?
O1 Tb1 O8 78.00(16) . . ?
O1 Tb1 O10 142.26(16) . . ?
O1 Tb1 O5 118.19(16) . . ?
O1 Tb1 O9 77.78(19) . . ?
O8 Tb1 Zn1 149.36(12) . . ?
O8 Tb1 Zn2 61.95(12) . . ?
O8 Tb1 O2 145.09(15) . . ?
O8 Tb1 O4 74.46(15) . . ?
O8 Tb1 O10 68.02(17) . . ?
O8 Tb1 O5 139.04(17) . . ?
O8 Tb1 O9 80.5(2) . . ?
O10 Tb1 Zn1 103.59(12) . . ?
O10 Tb1 Zn2 127.20(12) . . ?
O10 Tb1 O2 142.18(15) . . ?
O5 Tb1 Zn1 62.17(11) . . ?
O5 Tb1 Zn2 150.89(13) . . ?
O5 Tb1 O2 74.62(16) . . ?
O5 Tb1 O4 144.56(15) . . ?
O5 Tb1 O10 81.02(18) . . ?
O5 Tb1 O9 68.24(19) . . ?
O9 Tb1 Zn1 128.52(15) . . ?
O9 Tb1 Zn2 105.76(15) . . ?
O9 Tb1 O2 115.00(19) . . ?
O9 Tb1 O10 80.8(2) . . ?
O3 Zn1 Tb1 42.69(12) . . ?
O3 Zn1 O2 87.93(17) . . ?
O3 Zn1 O6 103.00(18) . . ?
O3 Zn1 N2 96.24(18) . . ?
O3 Zn1 N1 131.22(19) . . ?
O2 Zn1 Tb1 48.45(12) . . ?
O2 Zn1 N2 167.57(19) . . ?
O6 Zn1 Tb1 90.55(12) . . ?
O6 Zn1 O2 96.65(17) . . ?
O6 Zn1 N2 93.82(18) . . ?
O6 Zn1 N1 125.68(19) . . ?
N2 Zn1 Tb1 138.33(14) . . ?
N1 Zn1 Tb1 129.45(14) . . ?
N1 Zn1 O2 89.29(18) . . ?
N1 Zn1 N2 79.1(2) . . ?
O4 Zn2 Tb1 46.79(12) . . ?
O4 Zn2 N4 167.9(2) . . ?
O1 Zn2 Tb1 43.42(12) . . ?
O1 Zn2 O4 86.48(17) . . ?
O1 Zn2 O7 106.44(19) . . ?
O1 Zn2 N4 101.72(19) . . ?
O1 Zn2 N3 131.16(19) . . ?
O7 Zn2 Tb1 90.15(14) . . ?
O7 Zn2 O4 94.01(17) . . ?
O7 Zn2 N4 92.23(19) . . ?
O7 Zn2 N3 122.4(2) . . ?
N4 Zn2 Tb1 143.68(15) . . ?
N3 Zn2 Tb1 128.57(14) . . ?
N3 Zn2 O4 88.74(19) . . ?
N3 Zn2 N4 79.1(2) . . ?
Zn1 O3 Tb1 101.95(18) . . ?
C19 O3 Tb1 118.0(4) . . ?
C19 O3 Zn1 119.2(4) . . ?
Zn1 O2 Tb1 92.41(15) . . ?
C8 O2 Tb1 127.3(4) . . ?
C8 O2 Zn1 127.0(4) . . ?
Zn2 O4 Tb1 93.83(16) . . ?
C26 O4 Tb1 129.1(4) . . ?
C26 O4 Zn2 128.7(4) . . ?
Zn2 O1 Tb1 100.83(18) . . ?
C1 O1 Tb1 117.0(3) . . ?
C1 O1 Zn2 118.8(4) . . ?
C39 O6 Zn1 117.9(4) . . ?
C37 O7 Zn2 118.4(4) . . ?
C37 O8 Tb1 143.2(4) . . ?
Tb1 O10 H10 123.5(19) . . ?
C41 O10 Tb1 123.7(5) . . ?
C41 O10 H10 106.9(18) . . ?
C17 N2 Zn1 127.4(4) . . ?
C17 N2 C18 119.9(5) . . ?
C18 N2 Zn1 112.5(4) . . ?
C36 N4 Zn2 113.2(4) . . ?
C35 N4 Zn2 127.8(5) . . ?
C35 N4 C36 118.9(6) . . ?
C39 O5 Tb1 142.0(4) . . ?
C9 N1 Zn1 125.4(4) . . ?
C9 N1 C10 119.5(5) . . ?
C10 N1 Zn1 114.2(4) . . ?
C27 N3 Zn2 126.3(4) . . ?
C27 N3 C28 118.8(6) . . ?
C28 N3 Zn2 115.0(4) . . ?
Tb1 O9 H9 123(2) . . ?
C0AA O9 Tb1 122.6(5) . . ?
C0AA O9 H9 102.7(19) . . ?
C3 C2 C1 122.0(6) . . ?
C3 C2 C8 119.5(6) . . ?
C8 C2 C1 118.4(6) . . ?
O4 C26 C20 119.7(6) . . ?
O4 C26 C25 123.1(6) . . ?
C25 C26 C20 117.2(6) . . ?
O1 C1 C2 111.7(5) . . ?
O1 C1 H1A 109.3 . . ?
O1 C1 H1B 109.3 . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 107.9 . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
O3 C19 C20 110.5(5) . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C8 C7 C6 120.1(6) . . ?
C8 C7 C9 125.2(6) . . ?
C6 C7 C9 114.7(6) . . ?
C2 C3 H3 118.3 . . ?
C2 C3 C4 123.3(6) . . ?
C4 C3 H3 118.3 . . ?
C36 C32 C33 117.3(6) . . ?
C36 C32 C31 119.0(6) . . ?
C31 C32 C33 123.7(6) . . ?
O2 C8 C2 118.0(6) . . ?
O2 C8 C7 124.3(6) . . ?
C7 C8 C2 117.7(6) . . ?
C26 C20 C19 118.8(6) . . ?
C21 C20 C26 120.7(6) . . ?
C21 C20 C19 120.5(6) . . ?
C7 C6 H6 118.8 . . ?
C4 C6 C7 122.3(6) . . ?
C4 C6 H6 118.8 . . ?
O13 N5 O11 136.2(11) . . ?
O12 N5 O11 114.2(10) . . ?
O12 N5 O13 109.6(11) . . ?
N4 C36 C32 121.8(6) . . ?
N4 C36 C28 117.7(6) . . ?
C32 C36 C28 120.4(6) . . ?
C15 C16 H16 120.7 . . ?
C15 C16 C17 118.7(6) . . ?
C17 C16 H16 120.7 . . ?
C20 C21 H21 118.7 . . ?
C20 C21 C22 122.5(6) . . ?
C22 C21 H21 118.7 . . ?
N3 C27 H27 116.3 . . ?
N3 C27 C25 127.4(6) . . ?
C25 C27 H27 116.3 . . ?
N1 C9 C7 127.8(6) . . ?
N1 C9 H9A 116.1 . . ?
C7 C9 H9A 116.1 . . ?
C3 C4 C5 120.5(6) . . ?
C6 C4 C3 117.1(6) . . ?
C6 C4 C5 122.4(6) . . ?
C16 C15 H15 119.8 . . ?
C16 C15 C14 120.3(6) . . ?
C14 C15 H15 119.8 . . ?
C26 C25 C27 125.8(6) . . ?
C26 C25 C24 120.4(6) . . ?
C24 C25 C27 113.9(6) . . ?
C31 C30 H30 120.0 . . ?
C31 C30 C29 119.9(6) . . ?
C29 C30 H30 120.0 . . ?
C36 C28 N3 114.9(6) . . ?
C29 C28 N3 126.3(6) . . ?
C29 C28 C36 118.8(6) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(6) . . ?
C34 C33 H33 119.8 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C17 C16 122.8(6) . . ?
N2 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
N2 C18 C10 118.7(5) . . ?
N2 C18 C14 120.7(6) . . ?
C10 C18 C14 120.6(6) . . ?
O6 C39 C40 117.2(6) . . ?
O5 C39 O6 126.1(6) . . ?
O5 C39 C40 116.8(6) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 C32 120.4(6) . . ?
C30 C31 H31 119.8 . . ?
C18 C10 N1 115.0(5) . . ?
C11 C10 N1 125.5(6) . . ?
C11 C10 C18 119.4(6) . . ?
C25 C24 H24 119.0 . . ?
C22 C24 C25 122.1(6) . . ?
C22 C24 H24 119.0 . . ?
C33 C34 H34 120.7 . . ?
C33 C34 C35 118.6(7) . . ?
C35 C34 H34 120.7 . . ?
O7 C37 C38 116.9(6) . . ?
O8 C37 O7 125.1(6) . . ?
O8 C37 C38 118.0(6) . . ?
N4 C35 C34 123.0(7) . . ?
N4 C35 H35 118.5 . . ?
C34 C35 H35 118.5 . . ?
C30 C29 H29 119.3 . . ?
C28 C29 C30 121.4(6) . . ?
C28 C29 H29 119.3 . . ?
C21 C22 C23 120.4(6) . . ?
C24 C22 C21 117.1(6) . . ?
C24 C22 C23 122.5(6) . . ?
C15 C14 C18 117.5(6) . . ?
C13 C14 C15 124.3(6) . . ?
C13 C14 C18 118.2(6) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C14 C13 H13 119.7 . . ?
C12 C13 C14 120.6(6) . . ?
C12 C13 H13 119.7 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(6) . . ?
C12 C11 H11 119.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C13 C12 C11 121.0(6) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
O10 C41 H41A 109.5 . . ?
O10 C41 H41B 109.5 . . ?
O10 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O9 C0AA H0AA 109.5 . . ?
O9 C0AA H0AB 109.5 . . ?
O9 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.069 0.039 0.305 99.2 40.8 ?
2 -0.069 -0.039 0.695 99.2 40.0 ?
3 0.069 0.461 0.805 99.2 40.8 ?
4 -0.069 0.539 0.195 99.2 40.0 ?

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

data_skundu_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2194869'
loop_
_audit_author_name
_audit_author_address
'Sourav Das'
;IITRAM
India
;
_audit_update_record             
;
2022-08-04 deposited with the CCDC.	2024-03-18 downloaded from the CCDC.
;
_audit_creation_date             2020-12-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H63 Dy2 N12 O22 Zn2, N O3'
_chemical_formula_sum            'C74 H63 Dy2 N13 O25 Zn2'
_chemical_formula_weight         1990.11
_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'
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.9906(9)
_cell_length_b                   15.9962(11)
_cell_length_c                   22.9493(15)
_cell_angle_alpha                76.896(3)
_cell_angle_beta                 75.140(3)
_cell_angle_gamma                83.179(4)
_cell_volume                     4135.2(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9634
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.052
_cell_measurement_theta_min      2.248
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.441
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0958 before and 0.0745 after correction. The Ratio of minimum to maximum transmission is 0.8239. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1980
_exptl_crystal_size_max          0.056
_exptl_crystal_size_mid          0.033
_exptl_crystal_size_min          0.021
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            110123
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.496
_diffrn_reflns_theta_min         2.028
_diffrn_ambient_temperature      297.65
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10693
_reflns_number_total             15403
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.298
_refine_diff_density_min         -1.296
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1002
_refine_ls_number_reflns         15403
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0553
_refine_ls_restrained_S_all      1.082
_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)+(0.0766P)²+15.8207P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1707
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O7-H7
 0.85 with sigma of 0.01
 O5-H5
 0.85 with sigma of 0.01
 O3-H3
 0.85 with sigma of 0.01
 O1-H1
 0.85 with sigma of 0.01
 C55-H7
 1.917478 with sigma of 0.02
 Dy2-H7
 2.997861 with sigma of 0.02
 C37-H5
 1.919337 with sigma of 0.02
 Dy2-H5
 3.021229 with sigma of 0.02
 C19-H3
 1.902034 with sigma of 0.02
 Dy1-H3
 3.012164 with sigma of 0.02
 C1-H1
 1.91736 with sigma of 0.02
 Dy1-H1
 3.046007 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C13) = Uanis(C12) = Uanis(C11) = Uanis(C14)
Uanis(C36) = Uanis(C35) = Uanis(C34) = Uanis(C32) = Uanis(C31) = Uanis(C30)
Uanis(O23) = Uanis(O24) = Uanis(O25)
4.a Secondary CH2 refined with riding coordinates:
 C37(H37a,H37b), C55(H55a,H55b), C19(H19a,H19b), C1(H1a,H1b)
4.b Aromatic/amide H refined with riding coordinates:
 C45(H45), C47(H47), C39(H39), C65(H65), C42(H42), C60(H60), C63(H63),
 C48(H48), C57(H57), C53(H53), C54(H54), C24(H24), C49(H49), C67(H67), C66(H66),
  C52(H52), C27(H27), C3(H3a), C6(H6), C21(H21), C9(H9), C72(H72), C18(H18),
 C71(H71), C70(H70), C29(H29), C17(H17), C16(H16), C34(H34), C35(H35), C36(H36),
  C31(H31), C30(H30), C13(H13), C12(H12), C11(H11)
4.c Idealised Me refined as rotating group:
 C59(H59a,H59b,H59c), C41(H41a,H41b,H41c), C23(H23a,H23b,H23c), C74(H74a,H74b,
 H74c), C5(H5a,H5b,H5c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy2 Dy 0.17679(3) 0.69410(2) 0.62189(2) 0.04303(12) Uani 1 1 d D . . . .
Dy1 Dy 0.15206(3) 0.76046(3) 0.86390(2) 0.04999(13) Uani 1 1 d D . . . .
Zn2 Zn 0.25957(8) 0.73974(5) 0.45758(4) 0.0439(2) Uani 1 1 d . . . . .
Zn1 Zn 0.36579(9) 0.80651(8) 0.93297(5) 0.0682(3) Uani 1 1 d . . . . .
O6 O 0.1732(4) 0.6459(3) 0.5322(2) 0.0419(12) Uani 1 1 d . . . . .
O8 O 0.2762(4) 0.7823(3) 0.5346(2) 0.0410(11) Uani 1 1 d . . . . .
O22 O 0.0948(5) 0.6978(4) 0.7255(2) 0.0536(14) Uani 1 1 d . . . . .
O7 O 0.3115(5) 0.7614(3) 0.6545(2) 0.0504(13) Uani 1 1 d D . . . .
H7 H 0.296(4) 0.781(4) 0.6879(14) 0.076 Uiso 1 1 d DR . . . .
O4 O 0.3497(5) 0.7503(4) 0.8616(3) 0.0597(16) Uani 1 1 d . . . . .
O2 O 0.1871(5) 0.8199(4) 0.9392(3) 0.0608(16) Uani 1 1 d . . . . .
O5 O 0.0448(5) 0.5809(4) 0.6546(2) 0.0564(14) Uani 1 1 d D . . . .
H5 H 0.023(7) 0.550(5) 0.6907(12) 0.085 Uiso 1 1 d DR . . . .
N5 N 0.3859(5) 0.6375(4) 0.4451(3) 0.0428(14) Uani 1 1 d . . . . .
O3 O 0.2379(5) 0.6477(4) 0.8100(3) 0.0577(15) Uani 1 1 d D . . . .
H3 H 0.220(4) 0.638(4) 0.779(2) 0.087 Uiso 1 1 d DR . . . .
O21 O 0.0169(5) 0.7356(5) 0.8149(3) 0.0665(17) Uani 1 1 d . . . . .
O12 O 0.2258(6) 0.8277(4) 0.7560(3) 0.0656(17) Uani 1 1 d . . . . .
O19 O 0.0823(5) 0.8442(4) 0.6252(3) 0.0622(16) Uani 1 1 d . . . . .
O15 O 0.2674(6) 0.5746(4) 0.6899(3) 0.0652(16) Uani 1 1 d . . . . .
O18 O -0.0010(5) 0.7570(4) 0.5935(3) 0.0620(16) Uani 1 1 d . . . . .
N6 N 0.4099(6) 0.8035(4) 0.3892(3) 0.0466(15) Uani 1 1 d . . . . .
O1 O -0.0096(5) 0.8625(4) 0.8877(3) 0.0664(17) Uani 1 1 d D . . . .
H1 H -0.062(4) 0.881(4) 0.868(3) 0.100 Uiso 1 1 d DR . . . .
O17 O 0.3670(6) 0.6079(4) 0.5969(3) 0.0651(16) Uani 1 1 d . . . . .
N10 N 0.2449(6) 0.9029(5) 0.7591(4) 0.0574(18) Uani 1 1 d . . . . .
O16 O 0.4468(6) 0.5248(5) 0.6657(3) 0.083(2) Uani 1 1 d . . . . .
N11 N 0.3642(7) 0.5682(5) 0.6510(4) 0.0585(18) Uani 1 1 d . . . . .
N7 N 0.1496(5) 0.8527(4) 0.4456(3) 0.0449(15) Uani 1 1 d . . . . .
O13 O 0.2158(7) 0.9181(5) 0.8122(3) 0.085(2) Uani 1 1 d . . . . .
N12 N 0.0011(7) 0.8318(5) 0.6038(4) 0.065(2) Uani 1 1 d . . . . .
C44 C 0.1675(7) 0.5652(5) 0.5274(3) 0.0416(17) Uani 1 1 d . . . . .
C51 C 0.5070(7) 0.7494(5) 0.3814(4) 0.0460(18) Uani 1 1 d . . . . .
C46 C 0.4960(7) 0.6616(5) 0.4122(4) 0.0459(18) Uani 1 1 d . . . . .
N8 N 0.1863(6) 0.7298(4) 0.3795(3) 0.0509(16) Uani 1 1 d . . . . .
O14 O 0.2846(7) 0.9548(5) 0.7144(4) 0.095(2) Uani 1 1 d . . . . .
C43 C 0.2522(7) 0.5227(5) 0.4871(3) 0.0459(18) Uani 1 1 d . . . . .
C38 C 0.0727(7) 0.5184(5) 0.5653(4) 0.0452(18) Uani 1 1 d . . . . .
C45 C 0.3588(7) 0.5590(5) 0.4523(3) 0.0471(18) Uani 1 1 d . . . . .
H45 H 0.414585 0.522383 0.432754 0.057 Uiso 1 1 calc R . . . .
C61 C 0.2469(7) 0.9334(5) 0.4944(4) 0.0444(17) Uani 1 1 d . . . . .
C56 C 0.3623(6) 0.8817(5) 0.5685(4) 0.0441(17) Uani 1 1 d . . . . .
N3 N 0.4494(7) 0.9026(5) 0.8596(4) 0.067(2) Uani 1 1 d . . . . .
C47 C 0.5942(7) 0.6065(5) 0.4073(4) 0.055(2) Uani 1 1 d . . . . .
H47 H 0.589212 0.549726 0.428783 0.066 Uiso 1 1 calc R . . . .
C64 C 0.0791(7) 0.8571(5) 0.4041(4) 0.0497(19) Uani 1 1 d . . . . .
C39 C 0.0620(7) 0.4363(5) 0.5594(4) 0.0497(19) Uani 1 1 d . . . . .
H39 H -0.001478 0.407124 0.584465 0.060 Uiso 1 1 calc R . . . .
O20 O -0.0741(8) 0.8871(5) 0.5938(5) 0.123(4) Uani 1 1 d . . . . .
C65 C -0.0100(8) 0.9189(6) 0.3959(5) 0.063(2) Uani 1 1 d . . . . .
H65 H -0.030503 0.959104 0.421001 0.076 Uiso 1 1 calc R . . . .
C42 C 0.2347(7) 0.4384(5) 0.4828(4) 0.0487(19) Uani 1 1 d . . . . .
H42 H 0.289651 0.412091 0.454753 0.058 Uiso 1 1 calc R . . . .
C40 C 0.1424(7) 0.3941(5) 0.5172(4) 0.0498(19) Uani 1 1 d . . . . .
N4 N 0.3644(7) 0.9166(8) 0.9763(5) 0.087(3) Uani 1 1 d . . . . .
N2 N 0.5316(7) 0.7390(6) 0.9464(4) 0.076(2) Uani 1 1 d . . . . .
C62 C 0.2938(7) 0.8645(5) 0.5313(4) 0.0472(18) Uani 1 1 d . . . . .
C50 C 0.6140(7) 0.7771(6) 0.3437(4) 0.055(2) Uani 1 1 d . . . . .
C37 C -0.0122(7) 0.5583(6) 0.6128(4) 0.054(2) Uani 1 1 d D . . . .
H37A H -0.050628 0.609433 0.592782 0.065 Uiso 1 1 calc R . . . .
H37B H -0.070525 0.518177 0.635624 0.065 Uiso 1 1 calc R . . . .
C69 C 0.1038(7) 0.7933(5) 0.3682(4) 0.0501(19) Uani 1 1 d . . . . .
C55 C 0.4055(7) 0.8073(5) 0.6111(4) 0.052(2) Uani 1 1 d D . . . .
H55A H 0.454969 0.768289 0.587235 0.062 Uiso 1 1 calc R . . . .
H55B H 0.451568 0.827919 0.633416 0.062 Uiso 1 1 calc R . . . .
C26 C 0.4350(7) 0.7455(6) 0.8123(4) 0.053(2) Uani 1 1 d . . . . .
C60 C 0.2693(7) 1.0183(5) 0.4945(4) 0.0488(19) Uani 1 1 d . . . . .
H60 H 0.236511 1.064131 0.470063 0.059 Uiso 1 1 calc R . . . .
C25 C 0.5173(7) 0.8081(6) 0.7867(4) 0.060(2) Uani 1 1 d . . . . .
C59 C 0.3592(8) 1.1255(5) 0.5297(4) 0.062(2) Uani 1 1 d . . . . .
H59A H 0.355129 1.161804 0.490670 0.093 Uiso 1 1 calc GR . . . .
H59B H 0.434487 1.126688 0.536721 0.093 Uiso 1 1 calc GR . . . .
H59C H 0.301642 1.145944 0.561851 0.093 Uiso 1 1 calc GR . . . .
C63 C 0.1716(7) 0.9237(5) 0.4568(4) 0.0475(18) Uani 1 1 d . . . . .
H63 H 0.134988 0.973821 0.438815 0.057 Uiso 1 1 calc R . . . .
C48 C 0.7004(8) 0.6340(7) 0.3710(5) 0.069(3) Uani 1 1 d . . . . .
H48 H 0.765116 0.595507 0.368456 0.083 Uiso 1 1 calc R . . . .
C57 C 0.3827(7) 0.9648(5) 0.5665(4) 0.0498(19) Uani 1 1 d . . . . .
H57 H 0.428655 0.974697 0.590959 0.060 Uiso 1 1 calc R . . . .
C53 C 0.5212(9) 0.9167(6) 0.3220(4) 0.064(2) Uani 1 1 d . . . . .
H53 H 0.523079 0.974373 0.302429 0.077 Uiso 1 1 calc R . . . .
O9 O 0.0133(9) 0.6800(7) 0.9482(4) 0.110(3) Uani 1 1 d . . . . .
C73 C 0.0103(7) 0.7214(6) 0.7648(4) 0.055(2) Uani 1 1 d . . . . .
C54 C 0.4181(8) 0.8835(5) 0.3604(4) 0.057(2) Uani 1 1 d . . . . .
H54 H 0.352132 0.920630 0.365604 0.068 Uiso 1 1 calc R . . . .
C24 C 0.6039(8) 0.8001(7) 0.7327(4) 0.070(3) Uani 1 1 d . . . . .
H24 H 0.655970 0.842732 0.715190 0.084 Uiso 1 1 calc R . . . .
C49 C 0.7109(8) 0.7171(6) 0.3391(5) 0.069(3) Uani 1 1 d . . . . .
H49 H 0.782107 0.734303 0.314200 0.083 Uiso 1 1 calc R . . . .
C58 C 0.3378(7) 1.0352(5) 0.5295(4) 0.052(2) Uani 1 1 d . . . . .
C2 C 0.0069(7) 0.8807(7) 0.9861(4) 0.063(2) Uani 1 1 d . . . . .
N1 N 0.3117(8) 0.7152(7) 1.0158(4) 0.095(3) Uani 1 1 d . . . . .
C20 C 0.4424(7) 0.6745(6) 0.7841(4) 0.058(2) Uani 1 1 d . . . . .
C68 C 0.0440(9) 0.7975(6) 0.3217(4) 0.064(2) Uani 1 1 d . . . . .
C41 C 0.1266(9) 0.3029(5) 0.5147(4) 0.064(2) Uani 1 1 d . . . . .
H41A H 0.138919 0.264912 0.551740 0.096 Uiso 1 1 calc GR . . . .
H41B H 0.181284 0.287002 0.479784 0.096 Uiso 1 1 calc GR . . . .
H41C H 0.049505 0.298824 0.511125 0.096 Uiso 1 1 calc GR . . . .
C22 C 0.6125(7) 0.7303(7) 0.7056(4) 0.068(3) Uani 1 1 d . . . . .
O11 O 0.1832(10) 0.6277(7) 0.9412(5) 0.124(3) Uani 1 1 d . . . . .
N9 N 0.0782(12) 0.6254(10) 0.9711(7) 0.119(4) Uani 1 1 d . . . . .
C67 C -0.0395(9) 0.8639(7) 0.3130(5) 0.076(3) Uani 1 1 d . . . . .
H67 H -0.075663 0.868808 0.280917 0.091 Uiso 1 1 calc R . . . .
C66 C -0.0694(9) 0.9216(7) 0.3502(5) 0.074(3) Uani 1 1 d . . . . .
H66 H -0.129466 0.963133 0.345521 0.088 Uiso 1 1 calc R . . . .
C19 C 0.3534(8) 0.6105(6) 0.8099(4) 0.063(2) Uani 1 1 d D . . . .
H19A H 0.370407 0.565810 0.785944 0.075 Uiso 1 1 calc R . . . .
H19B H 0.357378 0.583766 0.851810 0.075 Uiso 1 1 calc R . . . .
C28 C 0.4522(10) 0.9840(8) 0.8743(6) 0.082(3) Uani 1 1 d . . . . .
C52 C 0.6178(8) 0.8634(6) 0.3140(4) 0.063(2) Uani 1 1 d . . . . .
H52 H 0.686787 0.884324 0.288671 0.076 Uiso 1 1 calc R . . . .
C8 C 0.1070(7) 0.8284(7) 0.9912(4) 0.062(2) Uani 1 1 d . . . . .
C27 C 0.5151(8) 0.8857(7) 0.8091(5) 0.068(3) Uani 1 1 d . . . . .
H27 H 0.565489 0.927048 0.784997 0.082 Uiso 1 1 calc R . . . .
C3 C -0.0765(9) 0.8901(7) 1.0400(5) 0.077(3) Uani 1 1 d . . . . .
H3A H -0.141335 0.927402 1.036980 0.093 Uiso 1 1 calc R . . . .
C6 C 0.0312(8) 0.7898(9) 1.1011(4) 0.085(4) Uani 1 1 d . . . . .
H6 H 0.037639 0.756447 1.139055 0.103 Uiso 1 1 calc R . . . .
C21 C 0.5301(8) 0.6696(7) 0.7312(5) 0.075(3) Uani 1 1 d . . . . .
H21 H 0.533605 0.623433 0.712245 0.089 Uiso 1 1 calc R . . . .
C1 C -0.0049(8) 0.9257(6) 0.9235(4) 0.068(3) Uani 1 1 d D . . . .
H1A H -0.074831 0.963416 0.926598 0.081 Uiso 1 1 calc R . . . .
H1B H 0.060513 0.960518 0.903139 0.081 Uiso 1 1 calc R . . . .
C7 C 0.1201(9) 0.7821(8) 1.0485(4) 0.083(3) Uani 1 1 d . . . . .
C9 C 0.2180(10) 0.7224(10) 1.0570(5) 0.103(4) Uani 1 1 d . . . . .
H9 H 0.212504 0.686331 1.095452 0.124 Uiso 1 1 calc R . . . .
C72 C 0.2154(9) 0.6710(7) 0.3440(5) 0.076(3) Uani 1 1 d . . . . .
H72 H 0.271046 0.627032 0.351863 0.091 Uiso 1 1 calc R . . . .
C4 C -0.0649(9) 0.8453(9) 1.0978(5) 0.087(3) Uani 1 1 d . . . . .
C18 C 0.6387(9) 0.7565(8) 0.9133(5) 0.084(3) Uani 1 1 d . . . . .
H18 H 0.648047 0.804882 0.881498 0.100 Uiso 1 1 calc R . . . .
C33 C 0.4031(10) 0.9902(10) 0.9345(7) 0.097(4) Uani 1 1 d . . . . .
C71 C 0.1629(11) 0.6745(8) 0.2948(5) 0.083(3) Uani 1 1 d . . . . .
H71 H 0.186919 0.634676 0.269469 0.100 Uiso 1 1 calc R . . . .
C23 C 0.7031(9) 0.7221(9) 0.6477(5) 0.095(4) Uani 1 1 d . . . . .
H23A H 0.744144 0.773616 0.632608 0.142 Uiso 1 1 calc GR . . . .
H23B H 0.666515 0.713540 0.617005 0.142 Uiso 1 1 calc GR . . . .
H23C H 0.756273 0.673838 0.656446 0.142 Uiso 1 1 calc GR . . . .
C70 C 0.0792(10) 0.7348(8) 0.2846(5) 0.082(3) Uani 1 1 d . . . . .
H70 H 0.043590 0.735653 0.252868 0.098 Uiso 1 1 calc R . . . .
C74 C -0.1038(9) 0.7364(11) 0.7501(5) 0.113(5) Uani 1 1 d . . . . .
H74A H -0.116480 0.796285 0.732839 0.169 Uiso 1 1 calc GR . . . .
H74B H -0.162688 0.720177 0.787069 0.169 Uiso 1 1 calc GR . . . .
H74C H -0.106621 0.702669 0.720950 0.169 Uiso 1 1 calc GR . . . .
C29 C 0.4917(15) 1.0555(9) 0.8342(8) 0.123(6) Uani 1 1 d . . . . .
H29 H 0.524494 1.052842 0.793288 0.148 Uiso 1 1 calc R . . . .
C5 C -0.1593(11) 0.8592(10) 1.1546(6) 0.115(5) Uani 1 1 d . . . . .
H5A H -0.139268 0.903872 1.171027 0.172 Uiso 1 1 calc GR . . . .
H5B H -0.166217 0.806800 1.185204 0.172 Uiso 1 1 calc GR . . . .
H5C H -0.231676 0.875496 1.143154 0.172 Uiso 1 1 calc GR . . . .
O10 O 0.0583(17) 0.5721(9) 1.0221(7) 0.226(9) Uani 1 1 d . . . . .
C15 C 0.5166(10) 0.6689(10) 0.9919(6) 0.107(5) Uani 1 1 d . . . . .
C17 C 0.7361(11) 0.7056(11) 0.9243(6) 0.113(5) Uani 1 1 d . . . . .
H17 H 0.809457 0.721246 0.901563 0.136 Uiso 1 1 calc R . . . .
C16 C 0.7229(13) 0.6322(14) 0.9689(8) 0.181(10) Uani 1 1 d . . . . .
H16 H 0.787143 0.595702 0.975023 0.217 Uiso 1 1 calc R . . . .
C32 C 0.3921(13) 1.0681(13) 0.9567(9) 0.136(3) Uani 1 1 d . . . . .
C34 C 0.3457(12) 1.0674(12) 1.0177(9) 0.136(3) Uani 1 1 d . . . . .
H34 H 0.336417 1.118703 1.031484 0.163 Uiso 1 1 calc R . . . .
C35 C 0.3133(13) 0.9948(12) 1.0583(9) 0.136(3) Uani 1 1 d . . . . .
H35 H 0.285702 0.994495 1.100080 0.163 Uiso 1 1 calc R . . . .
C36 C 0.3225(12) 0.9177(12) 1.0348(8) 0.136(3) Uani 1 1 d . . . . .
H36 H 0.298191 0.866966 1.061962 0.163 Uiso 1 1 calc R . . . .
C31 C 0.4350(13) 1.1366(13) 0.9137(9) 0.136(3) Uani 1 1 d . . . . .
H31 H 0.430585 1.188449 0.926335 0.163 Uiso 1 1 calc R . . . .
C30 C 0.4844(12) 1.1358(12) 0.8532(8) 0.136(3) Uani 1 1 d . . . . .
H30 H 0.512045 1.185143 0.825452 0.163 Uiso 1 1 calc R . . . .
C14 C 0.6137(16) 0.6120(17) 1.0053(10) 0.230(7) Uani 1 1 d . . . . .
C13 C 0.5894(16) 0.5396(16) 1.0509(9) 0.230(7) Uani 1 1 d . . . . .
H13 H 0.651781 0.505225 1.062174 0.276 Uiso 1 1 calc R . . . .
C12 C 0.4766(15) 0.5130(17) 1.0824(9) 0.230(7) Uani 1 1 d . . . . .
H12 H 0.464703 0.458753 1.107440 0.276 Uiso 1 1 calc R . . . .
C10 C 0.4010(12) 0.6503(12) 1.0293(7) 0.139(7) Uani 1 1 d . . . . .
C11 C 0.3794(16) 0.5765(16) 1.0728(9) 0.230(7) Uani 1 1 d . . . . .
H11 H 0.304676 0.566370 1.096107 0.276 Uiso 1 1 calc R . . . .
N13 N -0.1847(14) 0.958(2) 0.7948(11) 0.222(14) Uani 1 1 d . . . . .
O25 O -0.219(2) 0.9044(16) 0.8274(9) 0.261(6) Uani 1 1 d . . . . .
O23 O -0.2319(18) 0.9936(15) 0.7463(9) 0.261(6) Uani 1 1 d . . . . .
O24 O -0.1210(18) 1.0074(15) 0.7991(8) 0.261(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy2 Zn2 3.5695(10) . ?
Dy2 O6 2.367(4) . ?
Dy2 O8 2.306(5) . ?
Dy2 O22 2.340(5) . ?
Dy2 O7 2.393(5) . ?
Dy2 O5 2.409(5) . ?
Dy2 O19 2.538(6) . ?
Dy2 O15 2.508(6) . ?
Dy2 O18 2.426(6) . ?
Dy2 O17 2.524(6) . ?
Dy2 N11 2.939(8) . ?
Dy2 N12 2.897(8) . ?
Dy1 Zn1 3.5616(11) . ?
Dy1 O4 2.344(5) . ?
Dy1 O2 2.298(5) . ?
Dy1 O3 2.400(5) . ?
Dy1 O21 2.310(6) . ?
Dy1 O12 2.443(6) . ?
Dy1 O1 2.415(6) . ?
Dy1 O13 2.644(8) . ?
Dy1 O9 2.428(9) . ?
Dy1 O11 2.498(10) . ?
Dy1 N9 2.903(17) . ?
Zn2 O6 2.134(5) . ?
Zn2 O8 2.093(5) . ?
Zn2 N5 2.110(6) . ?
Zn2 N6 2.239(6) . ?
Zn2 N7 2.114(6) . ?
Zn2 N8 2.232(6) . ?
Zn1 O4 2.098(5) . ?
Zn1 O2 2.099(6) . ?
Zn1 N3 2.129(9) . ?
Zn1 N4 2.207(9) . ?
Zn1 N2 2.206(8) . ?
Zn1 N1 2.121(11) . ?
O6 C44 1.333(8) . ?
O8 C62 1.339(9) . ?
O22 C73 1.255(9) . ?
O7 C55 1.447(9) . ?
O4 C26 1.326(10) . ?
O2 C8 1.348(10) . ?
O5 C37 1.439(9) . ?
N5 C46 1.393(10) . ?
N5 C45 1.299(10) . ?
O3 C19 1.441(10) . ?
O21 C73 1.247(9) . ?
O12 N10 1.271(9) . ?
O19 N12 1.250(9) . ?
O15 N11 1.280(9) . ?
O18 N12 1.276(9) . ?
N6 C51 1.365(10) . ?
N6 C54 1.302(10) . ?
O1 C1 1.453(10) . ?
O17 N11 1.253(9) . ?
N10 O13 1.250(9) . ?
N10 O14 1.195(10) . ?
O16 N11 1.215(9) . ?
N7 C64 1.413(9) . ?
N7 C63 1.291(9) . ?
N12 O20 1.214(10) . ?
C44 C43 1.410(10) . ?
C44 C38 1.417(11) . ?
C51 C46 1.426(11) . ?
C51 C50 1.408(11) . ?
C46 C47 1.381(11) . ?
N8 C69 1.360(11) . ?
N8 C72 1.339(11) . ?
C43 C45 1.431(11) . ?
C43 C42 1.418(10) . ?
C38 C39 1.376(10) . ?
C38 C37 1.490(10) . ?
C61 C62 1.387(11) . ?
C61 C60 1.416(10) . ?
C61 C63 1.442(10) . ?
C56 C62 1.413(10) . ?
C56 C55 1.492(11) . ?
C56 C57 1.368(10) . ?
N3 C28 1.423(13) . ?
N3 C27 1.289(12) . ?
C47 C48 1.390(13) . ?
C64 C65 1.385(12) . ?
C64 C69 1.411(11) . ?
C39 C40 1.409(11) . ?
C65 C66 1.400(13) . ?
C42 C40 1.355(11) . ?
C40 C41 1.509(10) . ?
N4 C33 1.382(17) . ?
N4 C36 1.311(18) . ?
N2 C18 1.339(13) . ?
N2 C15 1.342(15) . ?
C50 C49 1.413(12) . ?
C50 C52 1.395(12) . ?
C69 C68 1.418(11) . ?
C26 C25 1.412(13) . ?
C26 C20 1.412(11) . ?
C60 C58 1.371(11) . ?
C25 C24 1.419(12) . ?
C25 C27 1.442(13) . ?
C59 C58 1.499(11) . ?
C48 C49 1.368(14) . ?
C57 C58 1.390(12) . ?
C53 C54 1.405(12) . ?
C53 C52 1.352(13) . ?
O9 N9 1.219(14) . ?
C73 C74 1.470(13) . ?
C24 C22 1.377(14) . ?
C2 C8 1.393(12) . ?
C2 C3 1.401(13) . ?
C2 C1 1.489(13) . ?
N1 C9 1.282(13) . ?
N1 C10 1.442(15) . ?
C20 C19 1.483(13) . ?
C20 C21 1.399(13) . ?
C68 C67 1.386(14) . ?
C68 C70 1.419(14) . ?
C22 C21 1.391(15) . ?
C22 C23 1.507(13) . ?
O11 N9 1.269(15) . ?
N9 O10 1.268(17) . ?
C67 C66 1.355(15) . ?
C28 C33 1.377(17) . ?
C28 C29 1.344(19) . ?
C8 C7 1.394(13) . ?
C3 C4 1.390(15) . ?
C6 C7 1.407(13) . ?
C6 C4 1.375(15) . ?
C7 C9 1.447(15) . ?
C72 C71 1.415(14) . ?
C4 C5 1.532(14) . ?
C18 C17 1.387(15) . ?
C33 C32 1.430(19) . ?
C71 C70 1.335(15) . ?
C29 C30 1.432(18) . ?
C15 C14 1.443(18) . ?
C15 C10 1.455(18) . ?
C17 C16 1.37(2) . ?
C16 C14 1.39(2) . ?
C32 C34 1.37(2) . ?
C32 C31 1.35(2) . ?
C34 C35 1.34(2) . ?
C35 C36 1.437(19) . ?
C31 C30 1.37(2) . ?
C14 C13 1.38(2) . ?
C13 C12 1.42(3) . ?
C12 C11 1.48(2) . ?
C10 C11 1.36(2) . ?
N13 O25 1.05(3) . ?
N13 O23 1.36(3) . ?
N13 O24 1.20(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Dy2 Zn2 35.30(12) . . ?
O6 Dy2 O7 136.17(18) . . ?
O6 Dy2 O5 73.54(17) . . ?
O6 Dy2 O19 113.55(19) . . ?
O6 Dy2 O15 108.10(19) . . ?
O6 Dy2 O18 73.58(19) . . ?
O6 Dy2 O17 75.57(19) . . ?
O6 Dy2 N11 93.99(18) . . ?
O6 Dy2 N12 93.4(2) . . ?
O8 Dy2 Zn2 33.82(11) . . ?
O8 Dy2 O6 69.01(16) . . ?
O8 Dy2 O22 138.55(18) . . ?
O8 Dy2 O7 74.08(18) . . ?
O8 Dy2 O5 141.69(17) . . ?
O8 Dy2 O19 74.41(19) . . ?
O8 Dy2 O15 125.16(19) . . ?
O8 Dy2 O18 88.0(2) . . ?
O8 Dy2 O17 78.07(19) . . ?
O8 Dy2 N11 100.5(2) . . ?
O8 Dy2 N12 79.6(2) . . ?
O22 Dy2 Zn2 165.29(14) . . ?
O22 Dy2 O6 149.20(18) . . ?
O22 Dy2 O7 74.16(19) . . ?
O22 Dy2 O5 76.54(18) . . ?
O22 Dy2 O19 73.1(2) . . ?
O22 Dy2 O15 69.9(2) . . ?
O22 Dy2 O18 91.3(2) . . ?
O22 Dy2 O17 117.5(2) . . ?
O22 Dy2 N11 93.0(2) . . ?
O22 Dy2 N12 82.0(2) . . ?
O7 Dy2 Zn2 105.87(13) . . ?
O7 Dy2 O5 143.12(19) . . ?
O7 Dy2 O19 77.02(19) . . ?
O7 Dy2 O15 75.0(2) . . ?
O7 Dy2 O18 128.27(19) . . ?
O7 Dy2 O17 74.4(2) . . ?
O7 Dy2 N11 70.11(19) . . ?
O7 Dy2 N12 102.4(2) . . ?
O5 Dy2 Zn2 108.14(12) . . ?
O5 Dy2 O19 114.9(2) . . ?
O5 Dy2 O15 74.2(2) . . ?
O5 Dy2 O18 73.8(2) . . ?
O5 Dy2 O17 100.4(2) . . ?
O5 Dy2 N11 89.7(2) . . ?
O5 Dy2 N12 95.1(2) . . ?
O19 Dy2 Zn2 92.51(15) . . ?
O19 Dy2 N11 146.77(19) . . ?
O19 Dy2 N12 25.50(19) . . ?
O15 Dy2 Zn2 124.66(15) . . ?
O15 Dy2 O19 138.3(2) . . ?
O15 Dy2 O17 50.4(2) . . ?
O15 Dy2 N11 25.6(2) . . ?
O15 Dy2 N12 151.5(2) . . ?
O18 Dy2 Zn2 77.09(16) . . ?
O18 Dy2 O19 51.33(19) . . ?
O18 Dy2 O15 145.9(2) . . ?
O18 Dy2 O17 149.0(2) . . ?
O18 Dy2 N11 161.5(2) . . ?
O18 Dy2 N12 25.8(2) . . ?
O17 Dy2 Zn2 75.96(15) . . ?
O17 Dy2 O19 144.6(2) . . ?
O17 Dy2 N11 25.07(19) . . ?
O17 Dy2 N12 157.4(2) . . ?
N11 Dy2 Zn2 100.82(16) . . ?
N12 Dy2 Zn2 83.68(17) . . ?
N12 Dy2 N11 172.1(2) . . ?
O4 Dy1 Zn1 34.39(13) . . ?
O4 Dy1 O3 73.76(19) . . ?
O4 Dy1 O12 81.0(2) . . ?
O4 Dy1 O1 136.0(2) . . ?
O4 Dy1 O13 76.6(2) . . ?
O4 Dy1 O9 122.1(3) . . ?
O4 Dy1 O11 74.5(3) . . ?
O4 Dy1 N9 98.7(3) . . ?
O2 Dy1 Zn1 34.06(14) . . ?
O2 Dy1 O4 68.45(19) . . ?
O2 Dy1 O3 137.15(19) . . ?
O2 Dy1 O21 146.8(2) . . ?
O2 Dy1 O12 119.0(2) . . ?
O2 Dy1 O1 74.30(19) . . ?
O2 Dy1 O13 72.5(2) . . ?
O2 Dy1 O9 84.3(3) . . ?
O2 Dy1 O11 79.5(3) . . ?
O2 Dy1 N9 79.9(3) . . ?
O3 Dy1 Zn1 106.01(13) . . ?
O3 Dy1 O12 72.6(2) . . ?
O3 Dy1 O1 148.16(19) . . ?
O3 Dy1 O13 117.5(2) . . ?
O3 Dy1 O9 99.7(3) . . ?
O3 Dy1 O11 71.5(3) . . ?
O3 Dy1 N9 86.7(3) . . ?
O21 Dy1 Zn1 177.22(18) . . ?
O21 Dy1 O4 144.56(19) . . ?
O21 Dy1 O3 74.0(2) . . ?
O21 Dy1 O12 75.6(2) . . ?
O21 Dy1 O1 74.2(2) . . ?
O21 Dy1 O13 106.1(2) . . ?
O21 Dy1 O9 77.8(3) . . ?
O21 Dy1 O11 108.5(3) . . ?
O21 Dy1 N9 93.9(3) . . ?
O12 Dy1 Zn1 101.67(16) . . ?
O12 Dy1 O13 49.1(2) . . ?
O12 Dy1 O11 140.9(3) . . ?
O12 Dy1 N9 158.6(3) . . ?
O1 Dy1 Zn1 105.67(14) . . ?
O1 Dy1 O12 97.9(2) . . ?
O1 Dy1 O13 70.6(2) . . ?
O1 Dy1 O9 75.0(3) . . ?
O1 Dy1 O11 120.9(3) . . ?
O1 Dy1 N9 96.9(3) . . ?
O13 Dy1 Zn1 71.36(17) . . ?
O13 Dy1 N9 151.8(3) . . ?
O9 Dy1 Zn1 104.9(2) . . ?
O9 Dy1 O12 153.4(3) . . ?
O9 Dy1 O13 142.5(3) . . ?
O9 Dy1 O11 50.2(3) . . ?
O9 Dy1 N9 24.4(3) . . ?
O11 Dy1 Zn1 74.1(3) . . ?
O11 Dy1 O13 145.4(3) . . ?
O11 Dy1 N9 25.8(3) . . ?
N9 Dy1 Zn1 88.9(3) . . ?
O6 Zn2 Dy2 39.86(12) . . ?
O6 Zn2 N6 156.9(2) . . ?
O6 Zn2 N8 103.4(2) . . ?
O8 Zn2 Dy2 37.82(14) . . ?
O8 Zn2 O6 77.56(18) . . ?
O8 Zn2 N5 106.6(2) . . ?
O8 Zn2 N6 97.9(2) . . ?
O8 Zn2 N7 83.7(2) . . ?
O8 Zn2 N8 158.8(2) . . ?
N5 Zn2 Dy2 98.70(17) . . ?
N5 Zn2 O6 83.2(2) . . ?
N5 Zn2 N6 76.3(2) . . ?
N5 Zn2 N7 165.3(2) . . ?
N5 Zn2 N8 94.6(2) . . ?
N6 Zn2 Dy2 133.02(16) . . ?
N7 Zn2 Dy2 95.79(17) . . ?
N7 Zn2 O6 109.6(2) . . ?
N7 Zn2 N6 92.2(2) . . ?
N7 Zn2 N8 76.0(2) . . ?
N8 Zn2 Dy2 137.86(18) . . ?
N8 Zn2 N6 89.0(2) . . ?
O4 Zn1 Dy1 39.14(15) . . ?
O4 Zn1 O2 77.0(2) . . ?
O4 Zn1 N3 83.9(3) . . ?
O4 Zn1 N4 153.6(4) . . ?
O4 Zn1 N2 97.7(3) . . ?
O4 Zn1 N1 106.1(3) . . ?
O2 Zn1 Dy1 37.83(14) . . ?
O2 Zn1 N3 109.6(3) . . ?
O2 Zn1 N4 94.1(3) . . ?
O2 Zn1 N2 156.2(3) . . ?
O2 Zn1 N1 81.2(3) . . ?
N3 Zn1 Dy1 98.77(19) . . ?
N3 Zn1 N4 75.7(4) . . ?
N3 Zn1 N2 92.6(3) . . ?
N4 Zn1 Dy1 127.7(2) . . ?
N2 Zn1 Dy1 132.5(2) . . ?
N2 Zn1 N4 99.8(3) . . ?
N1 Zn1 Dy1 94.2(3) . . ?
N1 Zn1 N3 167.0(3) . . ?
N1 Zn1 N4 96.7(4) . . ?
N1 Zn1 N2 78.1(3) . . ?
Zn2 O6 Dy2 104.84(19) . . ?
C44 O6 Dy2 127.0(4) . . ?
C44 O6 Zn2 122.5(4) . . ?
Zn2 O8 Dy2 108.4(2) . . ?
C62 O8 Dy2 124.0(4) . . ?
C62 O8 Zn2 121.4(4) . . ?
C73 O22 Dy2 147.6(6) . . ?
C55 O7 Dy2 122.0(4) . . ?
Zn1 O4 Dy1 106.5(2) . . ?
C26 O4 Dy1 125.3(5) . . ?
C26 O4 Zn1 122.7(5) . . ?
Zn1 O2 Dy1 108.1(2) . . ?
C8 O2 Dy1 123.2(5) . . ?
C8 O2 Zn1 123.8(5) . . ?
C37 O5 Dy2 121.7(5) . . ?
C46 N5 Zn2 115.5(5) . . ?
C45 N5 Zn2 122.2(5) . . ?
C45 N5 C46 119.9(6) . . ?
C19 O3 Dy1 122.6(5) . . ?
C73 O21 Dy1 140.6(6) . . ?
N10 O12 Dy1 102.7(5) . . ?
N12 O19 Dy2 93.5(5) . . ?
N11 O15 Dy2 96.4(5) . . ?
N12 O18 Dy2 98.2(5) . . ?
C51 N6 Zn2 112.5(5) . . ?
C54 N6 Zn2 129.4(6) . . ?
C54 N6 C51 117.9(7) . . ?
C1 O1 Dy1 120.8(5) . . ?
N11 O17 Dy2 96.3(5) . . ?
O13 N10 O12 114.5(8) . . ?
O14 N10 O12 122.0(8) . . ?
O14 N10 O13 123.4(8) . . ?
O15 N11 Dy2 58.0(4) . . ?
O17 N11 Dy2 58.6(4) . . ?
O17 N11 O15 115.5(7) . . ?
O16 N11 Dy2 171.2(6) . . ?
O16 N11 O15 121.8(8) . . ?
O16 N11 O17 122.7(8) . . ?
C64 N7 Zn2 115.8(5) . . ?
C63 N7 Zn2 121.9(5) . . ?
C63 N7 C64 118.1(7) . . ?
N10 O13 Dy1 93.5(5) . . ?
O19 N12 Dy2 61.0(4) . . ?
O19 N12 O18 116.9(7) . . ?
O18 N12 Dy2 56.0(4) . . ?
O20 N12 Dy2 176.1(7) . . ?
O20 N12 O19 122.6(8) . . ?
O20 N12 O18 120.5(8) . . ?
O6 C44 C43 123.4(7) . . ?
O6 C44 C38 118.8(6) . . ?
C43 C44 C38 117.8(6) . . ?
N6 C51 C46 117.2(7) . . ?
N6 C51 C50 122.4(7) . . ?
C50 C51 C46 120.4(7) . . ?
N5 C46 C51 117.2(7) . . ?
C47 C46 N5 124.5(7) . . ?
C47 C46 C51 118.3(7) . . ?
C69 N8 Zn2 113.1(5) . . ?
C72 N8 Zn2 127.7(7) . . ?
C72 N8 C69 119.1(8) . . ?
C44 C43 C45 123.0(7) . . ?
C44 C43 C42 119.0(7) . . ?
C42 C43 C45 117.9(7) . . ?
C44 C38 C37 119.2(7) . . ?
C39 C38 C44 120.0(7) . . ?
C39 C38 C37 120.8(8) . . ?
N5 C45 C43 127.1(7) . . ?
C62 C61 C60 119.6(7) . . ?
C62 C61 C63 123.2(7) . . ?
C60 C61 C63 117.1(7) . . ?
C62 C56 C55 117.7(7) . . ?
C57 C56 C62 119.9(7) . . ?
C57 C56 C55 122.3(7) . . ?
C28 N3 Zn1 115.8(8) . . ?
C27 N3 Zn1 123.1(7) . . ?
C27 N3 C28 119.4(10) . . ?
C46 C47 C48 121.3(8) . . ?
C65 C64 N7 125.2(8) . . ?
C65 C64 C69 118.6(8) . . ?
C69 C64 N7 116.1(7) . . ?
C38 C39 C40 123.2(8) . . ?
C64 C65 C66 120.9(9) . . ?
C40 C42 C43 123.7(7) . . ?
C39 C40 C41 120.1(8) . . ?
C42 C40 C39 116.2(7) . . ?
C42 C40 C41 123.6(8) . . ?
C33 N4 Zn1 113.4(7) . . ?
C36 N4 Zn1 125.4(12) . . ?
C36 N4 C33 121.0(12) . . ?
C18 N2 Zn1 128.4(8) . . ?
C18 N2 C15 119.3(9) . . ?
C15 N2 Zn1 112.2(7) . . ?
O8 C62 C61 123.6(7) . . ?
O8 C62 C56 118.0(7) . . ?
C61 C62 C56 118.4(7) . . ?
C51 C50 C49 118.8(8) . . ?
C52 C50 C51 117.2(8) . . ?
C52 C50 C49 124.0(9) . . ?
O5 C37 C38 110.6(6) . . ?
N8 C69 C64 118.1(7) . . ?
N8 C69 C68 122.2(8) . . ?
C64 C69 C68 119.7(8) . . ?
O7 C55 C56 111.7(6) . . ?
O4 C26 C25 123.1(8) . . ?
O4 C26 C20 117.9(9) . . ?
C25 C26 C20 119.0(8) . . ?
C58 C60 C61 122.1(7) . . ?
C26 C25 C24 119.9(9) . . ?
C26 C25 C27 124.2(8) . . ?
C24 C25 C27 115.7(9) . . ?
N7 C63 C61 126.7(7) . . ?
C49 C48 C47 120.8(9) . . ?
C56 C57 C58 123.0(7) . . ?
C52 C53 C54 118.9(9) . . ?
N9 O9 Dy1 100.2(10) . . ?
O22 C73 C74 118.4(8) . . ?
O21 C73 O22 124.3(8) . . ?
O21 C73 C74 117.3(8) . . ?
N6 C54 C53 123.5(8) . . ?
C22 C24 C25 121.3(10) . . ?
C48 C49 C50 120.3(9) . . ?
C60 C58 C59 121.4(8) . . ?
C60 C58 C57 117.0(7) . . ?
C57 C58 C59 121.6(8) . . ?
C8 C2 C3 118.8(9) . . ?
C8 C2 C1 118.1(8) . . ?
C3 C2 C1 123.1(9) . . ?
C9 N1 Zn1 125.4(9) . . ?
C9 N1 C10 119.9(11) . . ?
C10 N1 Zn1 113.6(8) . . ?
C26 C20 C19 118.8(8) . . ?
C21 C20 C26 118.7(9) . . ?
C21 C20 C19 122.5(8) . . ?
C69 C68 C70 116.6(9) . . ?
C67 C68 C69 119.1(9) . . ?
C67 C68 C70 124.3(9) . . ?
C24 C22 C21 117.9(9) . . ?
C24 C22 C23 121.5(10) . . ?
C21 C22 C23 120.4(10) . . ?
N9 O11 Dy1 95.2(9) . . ?
O9 N9 Dy1 55.4(8) . . ?
O9 N9 O11 114.2(15) . . ?
O9 N9 O10 129.7(16) . . ?
O11 N9 Dy1 59.0(8) . . ?
O10 N9 Dy1 169.5(13) . . ?
O10 N9 O11 115.8(15) . . ?
C66 C67 C68 121.3(9) . . ?
C67 C66 C65 120.0(10) . . ?
O3 C19 C20 112.9(7) . . ?
C33 C28 N3 116.1(12) . . ?
C29 C28 N3 126.0(12) . . ?
C29 C28 C33 117.8(12) . . ?
C53 C52 C50 120.1(9) . . ?
O2 C8 C2 118.6(8) . . ?
O2 C8 C7 121.0(8) . . ?
C2 C8 C7 120.3(8) . . ?
N3 C27 C25 125.5(10) . . ?
C4 C3 C2 121.9(9) . . ?
C4 C6 C7 121.8(10) . . ?
C22 C21 C20 123.2(9) . . ?
O1 C1 C2 109.4(8) . . ?
C8 C7 C6 118.9(9) . . ?
C8 C7 C9 123.5(9) . . ?
C6 C7 C9 117.6(10) . . ?
N1 C9 C7 125.3(11) . . ?
N8 C72 C71 121.2(10) . . ?
C3 C4 C5 118.9(10) . . ?
C6 C4 C3 118.1(9) . . ?
C6 C4 C5 123.0(11) . . ?
N2 C18 C17 122.8(13) . . ?
N4 C33 C32 117.9(15) . . ?
C28 C33 N4 118.3(11) . . ?
C28 C33 C32 123.8(17) . . ?
C70 C71 C72 120.2(10) . . ?
C71 C70 C68 120.6(9) . . ?
C28 C29 C30 121.6(16) . . ?
N2 C15 C14 121.1(12) . . ?
N2 C15 C10 119.7(10) . . ?
C14 C15 C10 119.2(14) . . ?
C16 C17 C18 119.1(14) . . ?
C17 C16 C14 120.2(14) . . ?
C34 C32 C33 120(2) . . ?
C31 C32 C33 114.6(17) . . ?
C31 C32 C34 125.7(17) . . ?
C35 C34 C32 121.9(18) . . ?
C34 C35 C36 117.5(18) . . ?
N4 C36 C35 121.9(19) . . ?
C32 C31 C30 125.1(17) . . ?
C31 C30 C29 117.1(19) . . ?
C16 C14 C15 117.5(16) . . ?
C13 C14 C15 116.9(17) . . ?
C13 C14 C16 125.5(16) . . ?
C14 C13 C12 125.4(16) . . ?
C13 C12 C11 116.2(19) . . ?
N1 C10 C15 114.6(13) . . ?
C11 C10 N1 123.1(14) . . ?
C11 C10 C15 122.2(13) . . ?
C10 C11 C12 119.1(16) . . ?
O25 N13 O23 121(2) . . ?
O25 N13 O24 128(3) . . ?
O24 N13 O23 109(3) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.224 0.402 0.809 329.7 29.4 ?
2 -0.970 0.598 0.191 329.7 28.7 ?

_olex2_submission_special_instructions 'No special instructions were received'
