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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_rn_sg_kv_pn_163_0m
_database_code_depnum_ccdc_archive 'CCDC 2152949'
loop_
_audit_author_name
_audit_author_address
'Krishnan Venkatasubbaiah'
;National Institute of Science Education and Research
India
;
_audit_update_record             
;
2022-04-08 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_rn_sg_kv_pn_163_0m  
;
PROBLEM:  D-H Bond Without Acceptor O5 
RESPONSE: There are no suitable acceptors around this H atom.
;
# end Validation Reply Form
_audit_creation_date             2022-02-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        PN-163
_chemical_formula_moiety         'C64 H58 B2 N6 O5 Zn, 2(C3 H7 N O)'
_chemical_formula_sum            'C70 H72 B2 N8 O7 Zn'
_chemical_formula_weight         1224.34
_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 0.0180 0.0090 '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'
B B 0.0090 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0310 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0490 0.0320 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5490 0.6780 '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                   11.8935(3)
_cell_length_b                   13.7058(3)
_cell_length_c                   23.2005(5)
_cell_angle_alpha                79.5340(10)
_cell_angle_beta                 76.7020(10)
_cell_angle_gamma                77.6310(10)
_cell_volume                     3560.05(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9587
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      68.26
_cell_measurement_theta_min      3.33
_shelx_estimated_absorpt_T_max   0.818
_shelx_estimated_absorpt_T_min   0.784
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_T_max  0.5849
_exptl_absorpt_correction_T_min  0.5101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1007 before and 0.0733 after correction.
The Ratio of minimum to maximum transmission is 0.8721.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_preparation       DMF/ACN
_exptl_crystal_recrystallization_method DMF/ACN
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            118979
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.305
_diffrn_reflns_theta_min         3.334
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.407
_diffrn_detector_type            'Bruker Photon III'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12155
_reflns_number_total             13012
_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 V8.40A (?, 2016)'
_computing_data_collection       'Bruker APEX3 ver.2018.7-2(Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     824
_refine_ls_number_reflns         13012
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0425
_refine_ls_restrained_S_all      1.046
_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)+(0.0374P)²+3.0160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1030
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Sof(C30B)=Sof(H30C)=Sof(H30D)=1-FVAR(1)
 Sof(C30A)=Sof(H30A)=Sof(H30B)=FVAR(1)
 Sof(C31A)=Sof(H31C)=Sof(H31D)=1-FVAR(2)
 Sof(C31B)=Sof(H31A)=Sof(H31B)=FVAR(2)
3.a Rotating group:
 O5(H5A,H5B)
3.b Secondary CH2 refined with riding coordinates:
 C31B(H31A,H31B), C30A(H30A,H30B), C30B(H30C,H30D), C31A(H31C,H31D)
3.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C18(H18), C2(H2), C23(H23), C37(H37), C41(H41), C47(H47), C20(H20),
 C27(H27), C56(H56), C33(H33), C28(H28), C60(H60), C45(H45), C21(H21), C50(H50),
  C44(H44), C5(H5), C15(H15), C54(H54), C12(H12), C6(H6), C9(H9), C7(H7),
 C59(H59), C53(H53), C14(H14), C39(H39), C57(H57), C8(H8), C58(H58), C13(H13),
 C65(H65), C68(H68), C52(H52), C51(H51)
3.d Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C61(H61A,H61B,H61C), C64(H64A,H64B,H64C), C63(H63A,H63B,
 H63C), C62(H62A,H62B,H62C), C29(H29A,H29B,H29C), C70(H70A,H70B,H70C), C67(H67A,
 H67B,H67C), C66(H66A,H66B,H66C), C69(H69A,H69B,H69C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Zn1 Zn 0.60287(2) 0.39319(2) 0.44647(2) 0.02083(7) Uani 1 1 d . . . . .
O5 O 0.64397(11) 0.42236(9) 0.52273(6) 0.0223(3) Uani 1 1 d . . . . .
H5A H 0.7024 0.3759 0.5331 0.033 Uiso 1 1 d GR . . . .
H5B H 0.5852 0.4156 0.5533 0.033 Uiso 1 1 d GR . . . .
O3 O 0.43530(11) 0.37782(9) 0.47206(6) 0.0236(3) Uani 1 1 d . . . . .
O2 O 0.56155(11) 0.53068(10) 0.40276(6) 0.0229(3) Uani 1 1 d . . . . .
O4 O 0.21773(11) 0.41181(10) 0.52616(6) 0.0260(3) Uani 1 1 d . . . . .
O1 O 0.46826(11) 0.71514(10) 0.36995(6) 0.0259(3) Uani 1 1 d . . . . .
N3 N 0.23068(13) -0.24133(11) 0.76605(7) 0.0208(3) Uani 1 1 d . . . . .
N6 N 1.07226(13) 0.95924(11) 0.12179(7) 0.0209(3) Uani 1 1 d . . . . .
N4 N 0.13111(13) -0.18103(11) 0.75073(7) 0.0203(3) Uani 1 1 d . . . . .
N5 N 1.18392(13) 0.91176(11) 0.12633(7) 0.0209(3) Uani 1 1 d . . . . .
N2 N 0.64879(14) 0.23670(12) 0.45614(8) 0.0267(4) Uani 1 1 d . . . . .
O7 O 1.48711(15) 0.66528(13) 0.00436(8) 0.0480(4) Uani 1 1 d . . . . .
N1 N 0.76393(15) 0.37722(13) 0.38928(8) 0.0322(4) Uani 1 1 d . . . . .
O6 O -0.01732(16) -0.46776(13) 0.90427(8) 0.0493(4) Uani 1 1 d . . . . .
N7 N 0.07556(16) -0.63007(13) 0.92456(8) 0.0320(4) Uani 1 1 d . . . . .
N8 N 1.64263(16) 0.62008(13) -0.06975(8) 0.0320(4) Uani 1 1 d . . . . .
C55 C -0.07874(16) -0.19456(14) 0.75475(8) 0.0218(4) Uani 1 1 d . . . . .
C35 C 0.39581(17) 0.30064(14) 0.50634(8) 0.0224(4) Uani 1 1 d . . . . .
C11 C 0.89224(17) 1.09028(15) 0.04403(8) 0.0242(4) Uani 1 1 d . . . . .
H11 H 0.9026 1.0215 0.0389 0.029 Uiso 1 1 calc R . . . .
C42 C 0.27779(16) -0.09084(14) 0.70271(8) 0.0209(4) Uani 1 1 d . . . . .
C43 C 0.15795(16) -0.09191(14) 0.71121(8) 0.0206(4) Uani 1 1 d . . . . .
C24 C 0.58483(16) 0.68697(14) 0.34515(8) 0.0222(4) Uani 1 1 d . . . . .
C10 C 0.96938(16) 1.12105(14) 0.07107(8) 0.0217(4) Uani 1 1 d . . . . .
C18 C 0.97107(16) 0.75889(14) 0.23236(8) 0.0229(4) Uani 1 1 d . . . . .
H18 H 1.0066 0.6993 0.2542 0.027 Uiso 1 1 calc R . . . .
C1 C 1.07277(16) 1.05151(14) 0.08799(8) 0.0214(4) Uani 1 1 d . . . . .
C16 C 0.98639(16) 0.90653(14) 0.16154(8) 0.0213(4) Uani 1 1 d . . . . .
C3 C 1.25638(16) 0.97484(14) 0.09541(8) 0.0217(4) Uani 1 1 d . . . . .
C40 C 0.24722(16) 0.06056(14) 0.62982(8) 0.0228(4) Uani 1 1 d . . . . .
C36 C 0.27649(16) 0.31471(14) 0.53739(8) 0.0221(4) Uani 1 1 d . . . . .
C2 C 1.18925(16) 1.06299(14) 0.07132(8) 0.0230(4) Uani 1 1 d . . . . .
H2 H 1.2182 1.1201 0.0479 0.028 Uiso 1 1 calc R . . . .
C23 C 0.65288(17) 0.75034(15) 0.30644(8) 0.0239(4) Uani 1 1 d . . . . .
H23 H 0.6187 0.8184 0.2951 0.029 Uiso 1 1 calc R . . . .
C48 C 0.20430(16) -0.33288(14) 0.78949(8) 0.0221(4) Uani 1 1 d . . . . .
C49 C 0.28866(16) -0.41906(14) 0.81120(8) 0.0224(4) Uani 1 1 d . . . . .
C4 C 1.38490(16) 0.95353(14) 0.08992(8) 0.0223(4) Uani 1 1 d . . . . .
C25 C 0.63157(16) 0.58451(14) 0.36466(8) 0.0212(4) Uani 1 1 d . . . . .
C37 C 0.22855(16) 0.23826(14) 0.57561(9) 0.0233(4) Uani 1 1 d . . . . .
H37 H 0.1488 0.2510 0.5957 0.028 Uiso 1 1 calc R . . . .
C41 C 0.32034(16) -0.01312(14) 0.66177(9) 0.0223(4) Uani 1 1 d . . . . .
H41 H 0.4013 -0.0098 0.6552 0.027 Uiso 1 1 calc R . . . .
C19 C 0.84778(17) 0.78340(14) 0.24197(8) 0.0229(4) Uani 1 1 d . . . . .
C47 C 0.08610(16) -0.33013(14) 0.78868(8) 0.0229(4) Uani 1 1 d . . . . .
H47 H 0.0444 -0.3845 0.8025 0.028 Uiso 1 1 calc R . . . .
C38 C 0.29692(16) 0.14088(14) 0.58529(9) 0.0226(4) Uani 1 1 d . . . . .
C20 C 0.79773(16) 0.87399(14) 0.21099(9) 0.0239(4) Uani 1 1 d . . . . .
H20 H 0.7146 0.8929 0.2177 0.029 Uiso 1 1 calc R . . . .
C27 C 0.81876(16) 0.61560(14) 0.30033(8) 0.0222(4) Uani 1 1 d . . . . .
H27 H 0.8988 0.5904 0.2847 0.027 Uiso 1 1 calc R . . . .
C56 C -0.13303(17) -0.25566(15) 0.73155(9) 0.0243(4) Uani 1 1 d . . . . .
H56 H -0.0913 -0.3195 0.7214 0.029 Uiso 1 1 calc R . . . .
C33 C 0.58345(17) 0.17423(14) 0.48513(9) 0.0254(4) Uani 1 1 d . . . . .
H33 H 0.6169 0.1045 0.4875 0.031 Uiso 1 1 calc R . . . .
C28 C 0.80926(17) 0.44658(15) 0.35233(9) 0.0261(4) Uani 1 1 d . . . . .
H28 H 0.8876 0.4287 0.3313 0.031 Uiso 1 1 calc R . . . .
C32 C 0.09580(16) 0.43290(15) 0.55279(9) 0.0267(4) Uani 1 1 d . . . . .
H32A H 0.0533 0.3911 0.5386 0.040 Uiso 1 1 calc GR . . . .
H32B H 0.0644 0.5043 0.5416 0.040 Uiso 1 1 calc GR . . . .
H32C H 0.0860 0.4178 0.5964 0.040 Uiso 1 1 calc GR . . . .
C17 C 1.04264(16) 0.81909(14) 0.19193(8) 0.0217(4) Uani 1 1 d . . . . .
C46 C 0.04153(16) -0.23453(14) 0.76427(8) 0.0214(4) Uani 1 1 d . . . . .
C60 C -0.14202(17) -0.10229(15) 0.77070(9) 0.0252(4) Uani 1 1 d . . . . .
H60 H -0.1068 -0.0612 0.7876 0.030 Uiso 1 1 calc R . . . .
C45 C 0.12730(17) 0.05583(14) 0.64119(9) 0.0253(4) Uani 1 1 d . . . . .
H45 H 0.0764 0.1059 0.6205 0.030 Uiso 1 1 calc R . . . .
C22 C 0.77356(16) 0.71532(14) 0.28318(8) 0.0231(4) Uani 1 1 d . . . . .
C34 C 0.46233(17) 0.20132(14) 0.51475(9) 0.0236(4) Uani 1 1 d . . . . .
C21 C 0.86592(17) 0.93670(14) 0.17092(8) 0.0238(4) Uani 1 1 d . . . . .
H21 H 0.8310 0.9983 0.1506 0.029 Uiso 1 1 calc R . . . .
C61 C 0.38183(17) -0.15111(15) 0.79752(9) 0.0259(4) Uani 1 1 d . . . . .
H61A H 0.3137 -0.1444 0.8306 0.039 Uiso 1 1 calc GR . . . .
H61B H 0.4083 -0.0862 0.7847 0.039 Uiso 1 1 calc GR . . . .
H61C H 0.4455 -0.2021 0.8109 0.039 Uiso 1 1 calc GR . . . .
C50 C 0.37243(17) -0.40862(15) 0.84171(9) 0.0274(4) Uani 1 1 d . . . . .
H50 H 0.3777 -0.3436 0.8485 0.033 Uiso 1 1 calc R . . . .
C26 C 0.75117(16) 0.54967(14) 0.34009(8) 0.0216(4) Uani 1 1 d . . . . .
C44 C 0.08127(16) -0.02014(14) 0.68186(9) 0.0238(4) Uani 1 1 d . . . . .
H44 H 0.0000 -0.0229 0.6893 0.029 Uiso 1 1 calc R . . . .
C64 C 1.22892(17) 0.70959(14) 0.13140(9) 0.0270(4) Uani 1 1 d . . . . .
H64A H 1.1902 0.7238 0.0970 0.041 Uiso 1 1 calc GR . . . .
H64B H 1.2099 0.6470 0.1562 0.041 Uiso 1 1 calc GR . . . .
H64C H 1.3141 0.7021 0.1172 0.041 Uiso 1 1 calc GR . . . .
C5 C 1.43847(18) 1.02911(16) 0.09896(9) 0.0297(4) Uani 1 1 d . . . . .
H5 H 1.3917 1.0913 0.1092 0.036 Uiso 1 1 calc R . . . .
C15 C 0.95404(18) 1.22264(15) 0.07768(9) 0.0273(4) Uani 1 1 d . . . . .
H15 H 1.0068 1.2446 0.0956 0.033 Uiso 1 1 calc R . . . .
C54 C 0.28197(18) -0.51515(15) 0.80189(9) 0.0273(4) Uani 1 1 d . . . . .
H54 H 0.2238 -0.5232 0.7820 0.033 Uiso 1 1 calc R . . . .
C63 C 1.25508(18) 0.79765(16) 0.22258(9) 0.0300(4) Uani 1 1 d . . . . .
H63A H 1.3369 0.8029 0.2044 0.045 Uiso 1 1 calc GR . . . .
H63B H 1.2525 0.7336 0.2493 0.045 Uiso 1 1 calc GR . . . .
H63C H 1.2194 0.8537 0.2456 0.045 Uiso 1 1 calc GR . . . .
C12 C 0.80050(17) 1.15942(16) 0.02459(9) 0.0287(4) Uani 1 1 d . . . . .
H12 H 0.7480 1.1380 0.0063 0.034 Uiso 1 1 calc R . . . .
C6 C 1.55909(18) 1.01423(17) 0.09319(9) 0.0317(5) Uani 1 1 d . . . . .
H6 H 1.5946 1.0659 0.0999 0.038 Uiso 1 1 calc R . . . .
C9 C 1.45456(17) 0.86368(15) 0.07360(9) 0.0267(4) Uani 1 1 d . . . . .
H9 H 1.4193 0.8121 0.0666 0.032 Uiso 1 1 calc R . . . .
C7 C 1.62785(18) 0.92456(17) 0.07771(9) 0.0311(5) Uani 1 1 d . . . . .
H7 H 1.7106 0.9142 0.0740 0.037 Uiso 1 1 calc R . . . .
C59 C -0.25688(17) -0.07004(16) 0.76193(9) 0.0296(4) Uani 1 1 d . . . . .
H59 H -0.2996 -0.0067 0.7724 0.036 Uiso 1 1 calc R . . . .
C53 C 0.35948(19) -0.59920(16) 0.82141(10) 0.0321(5) Uani 1 1 d . . . . .
H53 H 0.3556 -0.6642 0.8140 0.038 Uiso 1 1 calc R . . . .
C14 C 0.86188(19) 1.29178(15) 0.05815(9) 0.0311(5) Uani 1 1 d . . . . .
H14 H 0.8515 1.3608 0.0629 0.037 Uiso 1 1 calc R . . . .
C39 C 0.41035(17) 0.12434(14) 0.55374(9) 0.0241(4) Uani 1 1 d . . . . .
H39 H 0.4557 0.0584 0.5583 0.029 Uiso 1 1 calc R . . . .
C62 C 0.44954(17) -0.25581(15) 0.70191(9) 0.0270(4) Uani 1 1 d . . . . .
H62A H 0.4866 -0.3116 0.7282 0.040 Uiso 1 1 calc GR . . . .
H62B H 0.5083 -0.2157 0.6791 0.040 Uiso 1 1 calc GR . . . .
H62C H 0.4169 -0.2828 0.6743 0.040 Uiso 1 1 calc GR . . . .
C57 C -0.24777(17) -0.22287(16) 0.72334(10) 0.0300(4) Uani 1 1 d . . . . .
H57 H -0.2843 -0.2645 0.7076 0.036 Uiso 1 1 calc R . . . .
C8 C 1.57560(18) 0.84932(16) 0.06761(10) 0.0318(5) Uani 1 1 d . . . . .
H8 H 1.6230 0.7878 0.0566 0.038 Uiso 1 1 calc R . . . .
C58 C -0.30900(18) -0.13039(16) 0.73790(10) 0.0313(5) Uani 1 1 d . . . . .
H58 H -0.3870 -0.1079 0.7315 0.038 Uiso 1 1 calc R . . . .
C29 C 0.41078(18) 0.81363(15) 0.34979(10) 0.0319(5) Uani 1 1 d . . . . .
H29A H 0.4200 0.8225 0.3062 0.048 Uiso 1 1 calc GR . . . .
H29B H 0.4457 0.8641 0.3611 0.048 Uiso 1 1 calc GR . . . .
H29C H 0.3271 0.8220 0.3682 0.048 Uiso 1 1 calc GR . . . .
C13 C 0.78539(19) 1.26014(16) 0.03188(10) 0.0330(5) Uani 1 1 d . . . . .
H13 H 0.7222 1.3074 0.0188 0.040 Uiso 1 1 calc R . . . .
C65 C 0.00302(19) -0.55805(17) 0.89773(10) 0.0354(5) Uani 1 1 d . . . . .
H65 H -0.0364 -0.5773 0.8715 0.042 Uiso 1 1 calc R . . . .
C68 C 1.5489(2) 0.68271(17) -0.04478(11) 0.0388(5) Uani 1 1 d . . . . .
H68 H 1.5285 0.7466 -0.0674 0.047 Uiso 1 1 calc R . . . .
C52 C 0.44241(19) -0.58797(16) 0.85175(10) 0.0348(5) Uani 1 1 d . . . . .
H52 H 0.4952 -0.6453 0.8654 0.042 Uiso 1 1 calc R . . . .
C51 C 0.44829(18) -0.49281(16) 0.86217(10) 0.0326(5) Uani 1 1 d . . . . .
H51 H 0.5046 -0.4853 0.8834 0.039 Uiso 1 1 calc R . . . .
C70 C 1.6769(2) 0.52018(17) -0.03879(11) 0.0365(5) Uani 1 1 d . . . . .
H70A H 1.6321 0.5149 0.0024 0.055 Uiso 1 1 calc GR . . . .
H70B H 1.7610 0.5082 -0.0385 0.055 Uiso 1 1 calc GR . . . .
H70C H 1.6607 0.4698 -0.0594 0.055 Uiso 1 1 calc GR . . . .
B1 B 0.34530(18) -0.18531(16) 0.74186(10) 0.0228(4) Uani 1 1 d . . . . .
C67 C 0.0970(2) -0.73323(17) 0.91266(11) 0.0397(5) Uani 1 1 d . . . . .
H67A H 0.0480 -0.7386 0.8851 0.060 Uiso 1 1 calc GR . . . .
H67B H 0.0774 -0.7778 0.9502 0.060 Uiso 1 1 calc GR . . . .
H67C H 0.1800 -0.7532 0.8946 0.060 Uiso 1 1 calc GR . . . .
C66 C 0.1421(2) -0.60656(19) 0.96375(11) 0.0412(5) Uani 1 1 d . . . . .
H66A H 0.2221 -0.6019 0.9418 0.062 Uiso 1 1 calc GR . . . .
H66B H 0.1451 -0.6599 0.9981 0.062 Uiso 1 1 calc GR . . . .
H66C H 0.1040 -0.5420 0.9779 0.062 Uiso 1 1 calc GR . . . .
B2 B 1.18340(19) 0.80216(16) 0.17084(10) 0.0230(4) Uani 1 1 d . . . . .
C31B C 0.7607(9) 0.2050(7) 0.4169(7) 0.023(2) Uani 0.51(4) 1 d . . P A 1
H31A H 0.8159 0.1683 0.4430 0.028 Uiso 0.51(4) 1 calc R . P A 1
H31B H 0.7481 0.1552 0.3941 0.028 Uiso 0.51(4) 1 calc R . P A 1
C69 C 1.7105(3) 0.6474(2) -0.12884(12) 0.0568(7) Uani 1 1 d . . . . .
H69A H 1.7066 0.6009 -0.1555 0.085 Uiso 1 1 calc GR . . . .
H69B H 1.7925 0.6433 -0.1262 0.085 Uiso 1 1 calc GR . . . .
H69C H 1.6784 0.7164 -0.1447 0.085 Uiso 1 1 calc GR . . . .
C30A C 0.8129(5) 0.2673(4) 0.3799(4) 0.026(2) Uani 0.425(12) 1 d . . P A 1
H30A H 0.8077 0.2590 0.3391 0.031 Uiso 0.425(12) 1 calc R . P A 1
H30B H 0.8970 0.2520 0.3823 0.031 Uiso 0.425(12) 1 calc R . P A 1
C30B C 0.8409(4) 0.2810(3) 0.4075(3) 0.0277(14) Uani 0.575(12) 1 d . . P A 2
H30C H 0.8980 0.2598 0.3716 0.033 Uiso 0.575(12) 1 calc R . P A 2
H30D H 0.8860 0.2932 0.4356 0.033 Uiso 0.575(12) 1 calc R . P A 2
C31A C 0.7770(11) 0.1976(8) 0.4362(9) 0.039(2) Uani 0.49(4) 1 d . . P A 2
H31C H 0.8103 0.1610 0.4711 0.046 Uiso 0.49(4) 1 calc R . P A 2
H31D H 0.7873 0.1495 0.4075 0.046 Uiso 0.49(4) 1 calc R . 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
Zn1 O5 2.0658(13) . ?
Zn1 O3 1.9896(13) . ?
Zn1 O2 1.9897(13) . ?
Zn1 N2 2.0806(16) . ?
Zn1 N1 2.0578(17) . ?
O3 C35 1.307(2) . ?
O2 C25 1.306(2) . ?
O4 C36 1.374(2) . ?
O4 C32 1.429(2) . ?
O1 C24 1.374(2) . ?
O1 C29 1.425(2) . ?
N3 N4 1.371(2) . ?
N3 C48 1.346(2) . ?
N3 B1 1.644(2) . ?
N6 N5 1.366(2) . ?
N6 C1 1.362(2) . ?
N6 C16 1.434(2) . ?
N4 C43 1.435(2) . ?
N4 C46 1.367(2) . ?
N5 C3 1.347(2) . ?
N5 B2 1.661(2) . ?
N2 C33 1.275(3) . ?
N2 C31B 1.459(9) . ?
N2 C31A 1.497(11) . ?
O7 C68 1.219(3) . ?
N1 C28 1.281(3) . ?
N1 C30A 1.530(5) . ?
N1 C30B 1.488(4) . ?
O6 C65 1.239(3) . ?
N7 C65 1.329(3) . ?
N7 C67 1.448(3) . ?
N7 C66 1.450(3) . ?
N8 C68 1.338(3) . ?
N8 C70 1.447(3) . ?
N8 C69 1.451(3) . ?
C55 C56 1.401(3) . ?
C55 C46 1.470(3) . ?
C55 C60 1.392(3) . ?
C35 C36 1.426(3) . ?
C35 C34 1.425(3) . ?
C11 C10 1.393(3) . ?
C11 C12 1.386(3) . ?
C42 C43 1.396(3) . ?
C42 C41 1.391(3) . ?
C42 B1 1.615(3) . ?
C43 C44 1.386(3) . ?
C24 C23 1.378(3) . ?
C24 C25 1.427(3) . ?
C10 C1 1.469(3) . ?
C10 C15 1.397(3) . ?
C18 C19 1.407(3) . ?
C18 C17 1.392(3) . ?
C1 C2 1.385(3) . ?
C16 C17 1.396(3) . ?
C16 C21 1.381(3) . ?
C3 C2 1.399(3) . ?
C3 C4 1.473(3) . ?
C40 C41 1.405(3) . ?
C40 C38 1.488(3) . ?
C40 C45 1.403(3) . ?
C36 C37 1.377(3) . ?
C23 C22 1.423(3) . ?
C48 C49 1.471(3) . ?
C48 C47 1.402(3) . ?
C49 C50 1.391(3) . ?
C49 C54 1.394(3) . ?
C4 C5 1.395(3) . ?
C4 C9 1.391(3) . ?
C25 C26 1.418(3) . ?
C37 C38 1.415(3) . ?
C19 C20 1.403(3) . ?
C19 C22 1.485(3) . ?
C47 C46 1.375(3) . ?
C38 C39 1.372(3) . ?
C20 C21 1.387(3) . ?
C27 C22 1.379(3) . ?
C27 C26 1.407(3) . ?
C56 C57 1.388(3) . ?
C33 C34 1.447(3) . ?
C28 C26 1.442(3) . ?
C17 B2 1.611(3) . ?
C60 C59 1.393(3) . ?
C45 C44 1.387(3) . ?
C34 C39 1.410(3) . ?
C61 B1 1.625(3) . ?
C50 C51 1.387(3) . ?
C64 B2 1.625(3) . ?
C5 C6 1.383(3) . ?
C15 C14 1.390(3) . ?
C54 C53 1.389(3) . ?
C63 B2 1.610(3) . ?
C12 C13 1.390(3) . ?
C6 C7 1.380(3) . ?
C9 C8 1.388(3) . ?
C7 C8 1.391(3) . ?
C59 C58 1.388(3) . ?
C53 C52 1.384(3) . ?
C14 C13 1.381(3) . ?
C62 B1 1.617(3) . ?
C57 C58 1.378(3) . ?
C52 C51 1.388(3) . ?
C31B C30A 1.252(13) . ?
C30B C31A 1.480(11) . ?

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
O5 Zn1 N2 100.68(6) . . ?
O3 Zn1 O5 103.65(5) . . ?
O3 Zn1 O2 92.35(5) . . ?
O3 Zn1 N2 88.35(6) . . ?
O3 Zn1 N1 153.22(7) . . ?
O2 Zn1 O5 102.76(5) . . ?
O2 Zn1 N2 155.67(6) . . ?
O2 Zn1 N1 88.92(6) . . ?
N1 Zn1 O5 102.14(7) . . ?
N1 Zn1 N2 79.88(6) . . ?
C35 O3 Zn1 126.06(12) . . ?
C25 O2 Zn1 128.07(12) . . ?
C36 O4 C32 117.42(14) . . ?
C24 O1 C29 117.68(15) . . ?
N4 N3 B1 111.50(14) . . ?
C48 N3 N4 107.54(14) . . ?
C48 N3 B1 140.20(16) . . ?
N5 N6 C16 111.50(14) . . ?
C1 N6 N5 110.81(14) . . ?
C1 N6 C16 136.65(16) . . ?
N3 N4 C43 111.19(14) . . ?
C46 N4 N3 109.89(15) . . ?
C46 N4 C43 136.07(15) . . ?
N6 N5 B2 111.07(14) . . ?
C3 N5 N6 106.91(15) . . ?
C3 N5 B2 141.83(16) . . ?
C33 N2 Zn1 126.22(14) . . ?
C33 N2 C31B 122.2(4) . . ?
C33 N2 C31A 118.2(4) . . ?
C31B N2 Zn1 110.9(4) . . ?
C31A N2 Zn1 114.5(4) . . ?
C28 N1 Zn1 127.10(14) . . ?
C28 N1 C30A 118.4(2) . . ?
C28 N1 C30B 119.5(2) . . ?
C30A N1 Zn1 112.2(2) . . ?
C30B N1 Zn1 111.17(17) . . ?
C65 N7 C67 121.31(19) . . ?
C65 N7 C66 120.92(19) . . ?
C67 N7 C66 117.64(18) . . ?
C68 N8 C70 120.19(19) . . ?
C68 N8 C69 122.0(2) . . ?
C70 N8 C69 117.74(19) . . ?
C56 C55 C46 117.61(17) . . ?
C60 C55 C56 119.28(17) . . ?
C60 C55 C46 123.01(17) . . ?
O3 C35 C36 118.52(17) . . ?
O3 C35 C34 125.11(17) . . ?
C34 C35 C36 116.36(16) . . ?
C12 C11 C10 120.37(18) . . ?
C43 C42 B1 112.52(16) . . ?
C41 C42 C43 116.81(17) . . ?
C41 C42 B1 130.64(16) . . ?
C42 C43 N4 109.42(16) . . ?
C44 C43 N4 126.78(16) . . ?
C44 C43 C42 123.65(17) . . ?
O1 C24 C23 124.54(17) . . ?
O1 C24 C25 113.30(16) . . ?
C23 C24 C25 122.14(17) . . ?
C11 C10 C1 121.79(17) . . ?
C11 C10 C15 119.22(18) . . ?
C15 C10 C1 118.76(17) . . ?
C17 C18 C19 122.15(18) . . ?
N6 C1 C10 125.75(16) . . ?
N6 C1 C2 106.14(16) . . ?
C2 C1 C10 128.05(17) . . ?
C17 C16 N6 109.69(16) . . ?
C21 C16 N6 126.66(17) . . ?
C21 C16 C17 123.62(17) . . ?
N5 C3 C2 108.84(16) . . ?
N5 C3 C4 124.57(17) . . ?
C2 C3 C4 126.57(17) . . ?
C41 C40 C38 120.30(17) . . ?
C45 C40 C41 118.17(17) . . ?
C45 C40 C38 121.53(17) . . ?
O4 C36 C35 112.88(16) . . ?
O4 C36 C37 124.73(17) . . ?
C37 C36 C35 122.37(17) . . ?
C1 C2 C3 107.30(16) . . ?
C24 C23 C22 120.98(18) . . ?
N3 C48 C49 124.05(17) . . ?
N3 C48 C47 108.30(16) . . ?
C47 C48 C49 127.65(17) . . ?
C50 C49 C48 122.70(17) . . ?
C50 C49 C54 119.03(18) . . ?
C54 C49 C48 118.25(17) . . ?
C5 C4 C3 117.97(17) . . ?
C9 C4 C3 122.81(17) . . ?
C9 C4 C5 119.15(18) . . ?
O2 C25 C24 118.02(16) . . ?
O2 C25 C26 125.57(17) . . ?
C26 C25 C24 116.40(16) . . ?
C36 C37 C38 120.65(18) . . ?
C42 C41 C40 122.04(17) . . ?
C18 C19 C22 121.03(17) . . ?
C20 C19 C18 117.63(17) . . ?
C20 C19 C22 121.35(17) . . ?
C46 C47 C48 107.62(16) . . ?
C37 C38 C40 120.39(17) . . ?
C39 C38 C40 121.61(17) . . ?
C39 C38 C37 117.98(17) . . ?
C21 C20 C19 121.97(18) . . ?
C22 C27 C26 122.66(18) . . ?
C57 C56 C55 120.00(19) . . ?
N2 C33 C34 125.05(18) . . ?
N1 C28 C26 125.34(18) . . ?
C18 C17 C16 116.85(17) . . ?
C18 C17 B2 130.48(17) . . ?
C16 C17 B2 112.58(16) . . ?
N4 C46 C55 125.41(17) . . ?
N4 C46 C47 106.66(16) . . ?
C47 C46 C55 127.92(17) . . ?
C55 C60 C59 120.12(18) . . ?
C44 C45 C40 121.58(18) . . ?
C23 C22 C19 121.31(17) . . ?
C27 C22 C23 117.35(17) . . ?
C27 C22 C19 121.34(17) . . ?
C35 C34 C33 123.05(17) . . ?
C39 C34 C35 119.88(17) . . ?
C39 C34 C33 117.07(17) . . ?
C16 C21 C20 117.69(17) . . ?
C51 C50 C49 120.21(19) . . ?
C25 C26 C28 123.14(17) . . ?
C27 C26 C25 120.40(17) . . ?
C27 C26 C28 116.43(17) . . ?
C43 C44 C45 117.73(17) . . ?
C6 C5 C4 120.58(19) . . ?
C14 C15 C10 120.24(19) . . ?
C53 C54 C49 120.69(19) . . ?
C11 C12 C13 119.94(19) . . ?
C7 C6 C5 120.14(19) . . ?
C8 C9 C4 120.02(18) . . ?
C6 C7 C8 119.79(19) . . ?
C58 C59 C60 120.06(19) . . ?
C52 C53 C54 119.8(2) . . ?
C13 C14 C15 119.97(19) . . ?
C38 C39 C34 122.66(18) . . ?
C58 C57 C56 120.42(19) . . ?
C9 C8 C7 120.3(2) . . ?
C57 C58 C59 120.09(19) . . ?
C14 C13 C12 120.26(19) . . ?
O6 C65 N7 125.1(2) . . ?
O7 C68 N8 126.0(2) . . ?
C53 C52 C51 119.90(19) . . ?
C50 C51 C52 120.37(19) . . ?
C42 B1 N3 94.66(14) . . ?
C42 B1 C61 111.87(16) . . ?
C42 B1 C62 113.50(16) . . ?
C61 B1 N3 110.07(16) . . ?
C62 B1 N3 110.00(15) . . ?
C62 B1 C61 114.91(16) . . ?
C17 B2 N5 94.65(14) . . ?
C17 B2 C64 110.22(16) . . ?
C64 B2 N5 110.07(16) . . ?
C63 B2 N5 110.00(15) . . ?
C63 B2 C17 115.37(17) . . ?
C63 B2 C64 114.71(17) . . ?
C30A C31B N2 121.6(8) . . ?
C31B C30A N1 113.9(5) . . ?
C31A C30B N1 114.2(6) . . ?
C30B C31A N2 111.0(7) . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_SHELXL_version_number     2014/7
_olex2_submission_original_sample_id PN-163
_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_kv_pn_zn_sm_re
_database_code_depnum_ccdc_archive 'CCDC 2152950'
loop_
_audit_author_name
_audit_author_address
'Krishnan Venkatasubbaiah'
;National Institute of Science Education and Research
India
;
_audit_update_record             
;
2022-04-08 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;
_audit_creation_date             2022-02-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H58 B2 N9 O14 Sm Zn, 6(H2 O)'
_chemical_formula_sum            'C64 H70 B2 N9 O20 Sm Zn'
_chemical_formula_weight         1522.63
_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'
B B 0.0013 0.0007 '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'
Sm Sm -0.1638 3.4418 '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                   24.2907(6)
_cell_length_b                   12.6115(4)
_cell_length_c                   22.4062(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.615(2)
_cell_angle_gamma                90
_cell_volume                     6856.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16410
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.2850
_cell_measurement_theta_min      3.5290
_shelx_estimated_absorpt_T_max   0.832
_shelx_estimated_absorpt_T_min   0.794
_exptl_absorpt_coefficient_mu    1.276
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'yellowish yellow'
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3116
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            41152
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.313
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'four-circle diffractometer'
_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                9566
_reflns_number_total             11843
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_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, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         4.117
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     899
_refine_ls_number_reflns         11843
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0534
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0840P)²+20.6301P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1412
_refine_ls_wR_factor_ref         0.1507
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O15(H15D,H15E), O17(H17A,H17B), O19(H19A,H19B), O16(H16D,H16E), O20(H20A,
 H20B), O18(H18A,H18B)
2.b Rotating group:
 O3(H3A,H3B)
2.c Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C1(H1A,H1B)
2.d Aromatic/amide H refined with riding coordinates:
 C58(H58), C46(H46), C10(H10), C37(H37), C18(H18), C56(H56), C11(H11), C8(H8),
 C41(H41), C6(H6), C26(H26), C23(H23), C43(H43), C64(H64), C14(H14), C21(H21),
 C39(H39), C2(H2), C60(H60), C63(H63), C22(H22), C54(H54), C24(H24), C61(H61),
 C50(H50), C62(H62), C25(H25), C28(H28), C53(H53), C30(H30), C52(H52), C31(H31),
  C51(H51), C29(H29)
2.e Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C48(H48A,H48B,H48C), C32(H32A,H32B,H32C), C47(H47A,H47B,
 H47C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Sm1 Sm 0.36320(2) 0.72027(2) 0.50340(2) 0.01927(11) Uani 1 1 d . . . . .
Zn1 Zn 0.34322(2) 0.96214(5) 0.43339(3) 0.02033(16) Uani 1 1 d . . . . .
O1 O 0.40569(13) 0.8671(3) 0.45795(17) 0.0232(8) Uani 1 1 d . . . . .
O2 O 0.30701(13) 0.8724(3) 0.49540(16) 0.0214(8) Uani 1 1 d . . . . .
O5 O 0.25418(15) 0.7122(3) 0.53442(19) 0.0269(9) Uani 1 1 d . . . . .
O4 O 0.47224(14) 0.7210(3) 0.49372(18) 0.0248(8) Uani 1 1 d . . . . .
O7 O 0.31232(16) 0.7117(3) 0.40264(19) 0.0292(9) Uani 1 1 d . . . . .
O10 O 0.31920(14) 0.5432(3) 0.49040(19) 0.0275(9) Uani 1 1 d . . . . .
O12 O 0.41587(18) 0.7665(3) 0.59836(19) 0.0341(10) Uani 1 1 d . . . . .
O9 O 0.40152(16) 0.5420(3) 0.5308(2) 0.0366(11) Uani 1 1 d . . . . .
O3 O 0.30027(15) 0.9128(3) 0.35787(18) 0.0298(9) Uani 1 1 d . . . . .
H3A H 0.2976 0.8427 0.3571 0.045 Uiso 1 1 d GR . . . .
H3B H 0.3189 0.9275 0.3259 0.045 Uiso 1 1 d GR . . . .
O6 O 0.39212(16) 0.6351(3) 0.40732(19) 0.0330(10) Uani 1 1 d . . . . .
N9 N -0.09968(17) 0.8392(3) 0.5979(2) 0.0210(9) Uani 1 1 d . . . . .
N8 N -0.08060(17) 0.9411(3) 0.6003(2) 0.0209(9) Uani 1 1 d . . . . .
N2 N 0.30015(17) 1.0908(3) 0.4575(2) 0.0223(10) Uani 1 1 d . . . . .
N3 N 0.3844(2) 0.7222(4) 0.6339(2) 0.0338(12) Uani 1 1 d . . . . .
N4 N 0.35901(18) 0.4906(4) 0.5114(2) 0.0302(11) Uani 1 1 d . . . . .
N6 N 0.78774(17) 0.8991(3) 0.3312(2) 0.0234(10) Uani 1 1 d . . . . .
O13 O 0.34264(19) 0.6785(5) 0.6120(2) 0.0511(13) Uani 1 1 d . . . . .
C35 C 0.25470(19) 0.8916(4) 0.5087(2) 0.0191(11) Uani 1 1 d . . . . .
O8 O 0.3452(2) 0.6425(4) 0.3225(2) 0.0480(12) Uani 1 1 d . . . . .
N1 N 0.39434(17) 1.0736(4) 0.4022(2) 0.0239(10) Uani 1 1 d . . . . .
O11 O 0.35794(17) 0.3935(3) 0.5139(3) 0.0473(13) Uani 1 1 d . . . . .
N5 N 0.3502(2) 0.6619(4) 0.3756(2) 0.0322(11) Uani 1 1 d . . . . .
N7 N 0.80591(17) 0.7960(3) 0.3346(2) 0.0220(10) Uani 1 1 d . . . . .
O14 O 0.3957(3) 0.7217(4) 0.6877(2) 0.0567(14) Uani 1 1 d . . . . .
C58 C 0.0622(2) 1.0243(4) 0.5646(2) 0.0228(11) Uani 1 1 d . . . . .
H58 H 0.0853 1.0850 0.5632 0.027 Uiso 1 1 calc R . . . .
C34 C 0.2242(2) 0.8060(4) 0.5303(2) 0.0222(11) Uani 1 1 d . . . . .
C17 C 0.8252(2) 0.9617(4) 0.3062(2) 0.0226(11) Uani 1 1 d . . . . .
C4 C 0.4575(2) 0.8810(4) 0.4434(2) 0.0215(11) Uani 1 1 d . . . . .
C46 C 0.0074(2) 1.0371(4) 0.5787(2) 0.0233(12) Uani 1 1 d . . . . .
H46 H -0.0077 1.1054 0.5853 0.028 Uiso 1 1 calc R . . . .
C10 C 0.6530(2) 0.9935(4) 0.3842(3) 0.0237(12) Uani 1 1 d . . . . .
H10 H 0.6328 1.0566 0.3908 0.028 Uiso 1 1 calc R . . . .
C13 C 0.7134(2) 0.8090(4) 0.3687(2) 0.0226(11) Uani 1 1 d . . . . .
C37 C 0.2540(2) 1.0874(4) 0.4833(2) 0.0211(11) Uani 1 1 d . . . . .
H37 H 0.2356 1.1526 0.4900 0.025 Uiso 1 1 calc R . . . .
C18 C 0.8688(2) 0.8967(5) 0.2928(2) 0.0253(12) Uani 1 1 d . . . . .
H18 H 0.9017 0.9177 0.2747 0.030 Uiso 1 1 calc R . . . .
C5 C 0.4951(2) 0.8006(4) 0.4603(3) 0.0228(12) Uani 1 1 d . . . . .
C55 C -0.1181(2) 1.0072(4) 0.6232(2) 0.0212(11) Uani 1 1 d . . . . .
C3 C 0.4782(2) 0.9706(4) 0.4139(2) 0.0232(11) Uani 1 1 d . . . . .
C9 C 0.6284(2) 0.8954(4) 0.3956(3) 0.0237(12) Uani 1 1 d . . . . .
C27 C 0.8207(2) 1.0772(5) 0.2948(2) 0.0260(12) Uani 1 1 d . . . . .
C42 C 0.0841(2) 0.9251(4) 0.5524(2) 0.0206(11) Uani 1 1 d . . . . .
C56 C -0.1629(2) 0.9449(4) 0.6362(2) 0.0227(11) Uani 1 1 d . . . . .
H56 H -0.1961 0.9683 0.6528 0.027 Uiso 1 1 calc R . . . .
C36 C 0.2281(2) 0.9905(4) 0.5029(2) 0.0216(11) Uani 1 1 d . . . . .
C57 C -0.15006(19) 0.8405(4) 0.6202(2) 0.0205(11) Uani 1 1 d . . . . .
C44 C -0.0051(2) 0.8457(4) 0.5697(2) 0.0211(11) Uani 1 1 d . . . . .
C12 C 0.7332(2) 0.9086(4) 0.3543(2) 0.0224(11) Uani 1 1 d . . . . .
C38 C 0.3260(2) 1.1907(4) 0.4414(3) 0.0249(12) Uani 1 1 d . . . . .
H38A H 0.3477 1.2194 0.4762 0.030 Uiso 1 1 calc R . . . .
H38B H 0.2973 1.2432 0.4293 0.030 Uiso 1 1 calc R . . . .
C45 C -0.0241(2) 0.9472(4) 0.5828(2) 0.0209(11) Uani 1 1 d . . . . .
C19 C 0.8554(2) 0.7942(4) 0.3110(2) 0.0232(11) Uani 1 1 d . . . . .
C11 C 0.7052(2) 1.0011(4) 0.3636(2) 0.0230(11) Uani 1 1 d . . . . .
H11 H 0.7214 1.0681 0.3562 0.028 Uiso 1 1 calc R . . . .
C8 C 0.5341(2) 0.9731(4) 0.3999(3) 0.0251(12) Uani 1 1 d . . . . .
H8 H 0.5477 1.0335 0.3800 0.030 Uiso 1 1 calc R . . . .
C41 C 0.1704(2) 0.8164(4) 0.5455(2) 0.0239(12) Uani 1 1 d . . . . .
H41 H 0.1515 0.7573 0.5610 0.029 Uiso 1 1 calc R . . . .
C49 C -0.1137(2) 1.1239(4) 0.6312(2) 0.0210(11) Uani 1 1 d . . . . .
C33 C 0.2286(2) 0.6269(5) 0.5649(3) 0.0361(15) Uani 1 1 d . . . . .
H33A H 0.2543 0.5673 0.5691 0.054 Uiso 1 1 calc GR . . . .
H33B H 0.1954 0.6043 0.5418 0.054 Uiso 1 1 calc GR . . . .
H33C H 0.2185 0.6508 0.6045 0.054 Uiso 1 1 calc GR . . . .
C6 C 0.5497(2) 0.8039(4) 0.4453(3) 0.0241(12) Uani 1 1 d . . . . .
H6 H 0.5736 0.7468 0.4561 0.029 Uiso 1 1 calc R . . . .
C20 C 0.8891(2) 0.6979(5) 0.3046(3) 0.0251(12) Uani 1 1 d . . . . .
C26 C 0.8664(2) 1.1403(5) 0.3089(3) 0.0289(13) Uani 1 1 d . . . . .
H26 H 0.8988 1.1090 0.3264 0.035 Uiso 1 1 calc R . . . .
C23 C 0.9551(2) 0.5214(5) 0.2896(3) 0.0341(14) Uani 1 1 d . . . . .
H23 H 0.9776 0.4608 0.2843 0.041 Uiso 1 1 calc R . . . .
C43 C 0.0491(2) 0.8367(4) 0.5537(2) 0.0227(11) Uani 1 1 d . . . . .
H43 H 0.0629 0.7690 0.5433 0.027 Uiso 1 1 calc R . . . .
C64 C -0.1864(2) 0.6620(4) 0.5876(3) 0.0264(12) Uani 1 1 d . . . . .
H64 H -0.1635 0.6622 0.5544 0.032 Uiso 1 1 calc R . . . .
C48 C -0.0383(2) 0.6680(5) 0.6244(3) 0.0304(13) Uani 1 1 d . . . . .
H48A H -0.0231 0.7025 0.6607 0.046 Uiso 1 1 calc GR . . . .
H48B H -0.0112 0.6180 0.6096 0.046 Uiso 1 1 calc GR . . . .
H48C H -0.0720 0.6298 0.6333 0.046 Uiso 1 1 calc GR . . . .
C14 C 0.6599(2) 0.8044(4) 0.3885(3) 0.0250(12) Uani 1 1 d . . . . .
H14 H 0.6445 0.7373 0.3974 0.030 Uiso 1 1 calc R . . . .
C21 C 0.8939(2) 0.6203(5) 0.3491(3) 0.0337(14) Uani 1 1 d . . . . .
H21 H 0.8748 0.6282 0.3849 0.040 Uiso 1 1 calc R . . . .
C40 C 0.1431(2) 0.9144(4) 0.5382(2) 0.0215(11) Uani 1 1 d . . . . .
C39 C 0.1728(2) 0.9987(4) 0.5181(2) 0.0212(11) Uani 1 1 d . . . . .
H39 H 0.1552 1.0657 0.5142 0.025 Uiso 1 1 calc R . . . .
C32 C 0.5099(2) 0.6483(5) 0.5228(3) 0.0366(15) Uani 1 1 d . . . . .
H32A H 0.4906 0.6066 0.5522 0.055 Uiso 1 1 calc GR . . . .
H32B H 0.5401 0.6879 0.5430 0.055 Uiso 1 1 calc GR . . . .
H32C H 0.5250 0.6008 0.4930 0.055 Uiso 1 1 calc GR . . . .
C59 C -0.1847(2) 0.7465(4) 0.6283(3) 0.0224(11) Uani 1 1 d . . . . .
C1 C 0.3637(2) 1.1713(5) 0.3897(3) 0.0283(13) Uani 1 1 d . . . . .
H1A H 0.3415 1.1644 0.3517 0.034 Uiso 1 1 calc R . . . .
H1B H 0.3895 1.2314 0.3859 0.034 Uiso 1 1 calc R . . . .
C2 C 0.4459(2) 1.0649(5) 0.3979(3) 0.0277(12) Uani 1 1 d . . . . .
H2 H 0.4651 1.1244 0.3832 0.033 Uiso 1 1 calc R . . . .
C60 C -0.2188(2) 0.7445(5) 0.6766(3) 0.0276(12) Uani 1 1 d . . . . .
H60 H -0.2179 0.8017 0.7043 0.033 Uiso 1 1 calc R . . . .
B2 B -0.0523(2) 0.7571(5) 0.5738(3) 0.0236(13) Uani 1 1 d . . . . .
C7 C 0.5698(2) 0.8912(4) 0.4141(3) 0.0238(12) Uani 1 1 d . . . . .
C63 C -0.2220(2) 0.5782(5) 0.5966(3) 0.0321(14) Uani 1 1 d . . . . .
H63 H -0.2235 0.5207 0.5691 0.039 Uiso 1 1 calc R . . . .
O15 O 0.3549(4) 0.9458(6) 0.2635(3) 0.097(3) Uani 1 1 d . . . . .
H15D H 0.3746 1.0008 0.2542 0.146 Uiso 1 1 d G . . . .
H15E H 0.3470 0.9090 0.2313 0.146 Uiso 1 1 d G . . . .
C47 C -0.0690(2) 0.7069(5) 0.5085(3) 0.0284(13) Uani 1 1 d . . . . .
H47A H -0.0900 0.6415 0.5136 0.043 Uiso 1 1 calc GR . . . .
H47B H -0.0354 0.6912 0.4875 0.043 Uiso 1 1 calc GR . . . .
H47C H -0.0915 0.7580 0.4852 0.043 Uiso 1 1 calc GR . . . .
C22 C 0.9267(3) 0.5319(5) 0.3409(3) 0.0395(16) Uani 1 1 d . . . . .
H22 H 0.9296 0.4786 0.3708 0.047 Uiso 1 1 calc R . . . .
C54 C -0.1583(2) 1.1847(5) 0.6108(3) 0.0276(12) Uani 1 1 d . . . . .
H54 H -0.1894 1.1515 0.5917 0.033 Uiso 1 1 calc R . . . .
C24 C 0.9514(2) 0.5972(5) 0.2463(3) 0.0323(14) Uani 1 1 d . . . . .
H24 H 0.9714 0.5894 0.2111 0.039 Uiso 1 1 calc R . . . .
C61 C -0.2540(2) 0.6597(5) 0.6846(3) 0.0336(14) Uani 1 1 d . . . . .
H61 H -0.2770 0.6590 0.7177 0.040 Uiso 1 1 calc R . . . .
C50 C -0.0689(2) 1.1743(5) 0.6613(3) 0.0287(13) Uani 1 1 d . . . . .
H50 H -0.0391 1.1333 0.6777 0.034 Uiso 1 1 calc R . . . .
C15 C 0.7405(2) 0.6243(5) 0.3146(3) 0.0331(14) Uani 1 1 d . . . . .
H15A H 0.7223 0.6561 0.2791 0.050 Uiso 1 1 calc GR . . . .
H15B H 0.7152 0.5751 0.3331 0.050 Uiso 1 1 calc GR . . . .
H15C H 0.7734 0.5857 0.3031 0.050 Uiso 1 1 calc GR . . . .
C62 C -0.2556(2) 0.5771(5) 0.6452(3) 0.0366(15) Uani 1 1 d . . . . .
H62 H -0.2797 0.5190 0.6509 0.044 Uiso 1 1 calc R . . . .
C16 C 0.7791(2) 0.6716(5) 0.4269(3) 0.0294(13) Uani 1 1 d . . . . .
H16A H 0.7989 0.6046 0.4221 0.044 Uiso 1 1 calc GR . . . .
H16B H 0.7472 0.6598 0.4513 0.044 Uiso 1 1 calc GR . . . .
H16C H 0.8038 0.7236 0.4466 0.044 Uiso 1 1 calc GR . . . .
B1 B 0.7582(3) 0.7163(5) 0.3616(3) 0.0258(14) Uani 1 1 d . . . . .
C25 C 0.9184(2) 0.6858(5) 0.2535(3) 0.0291(13) Uani 1 1 d . . . . .
H25 H 0.9159 0.7384 0.2231 0.035 Uiso 1 1 calc R . . . .
C28 C 0.7734(3) 1.1237(5) 0.2667(3) 0.0321(13) Uani 1 1 d . . . . .
H28 H 0.7428 1.0810 0.2544 0.039 Uiso 1 1 calc R . . . .
C53 C -0.1576(3) 1.2940(5) 0.6183(3) 0.0348(14) Uani 1 1 d . . . . .
H53 H -0.1884 1.3351 0.6047 0.042 Uiso 1 1 calc R . . . .
C30 C 0.8178(3) 1.2939(5) 0.2727(3) 0.0455(18) Uani 1 1 d . . . . .
H30 H 0.8165 1.3682 0.2659 0.055 Uiso 1 1 calc R . . . .
C52 C -0.1125(3) 1.3429(5) 0.6454(3) 0.0376(15) Uani 1 1 d . . . . .
H52 H -0.1115 1.4180 0.6492 0.045 Uiso 1 1 calc R . . . .
C31 C 0.8650(3) 1.2488(6) 0.2978(3) 0.0426(17) Uani 1 1 d . . . . .
H31 H 0.8964 1.2915 0.3074 0.051 Uiso 1 1 calc R . . . .
C51 C -0.0683(3) 1.2823(5) 0.6672(3) 0.0340(14) Uani 1 1 d . . . . .
H51 H -0.0373 1.3161 0.6864 0.041 Uiso 1 1 calc R . . . .
C29 C 0.7721(3) 1.2317(5) 0.2572(3) 0.0417(16) Uani 1 1 d . . . . .
H29 H 0.7398 1.2638 0.2399 0.050 Uiso 1 1 calc R . . . .
O17 O 0.4157(4) 0.3656(7) 0.7448(4) 0.109(3) Uani 1 1 d . . . . .
H17A H 0.3930 0.3542 0.7731 0.164 Uiso 1 1 d G . . . .
H17B H 0.4361 0.3090 0.7446 0.164 Uiso 1 1 d G . . . .
O19 O 0.5283(5) 0.3804(10) 0.7725(5) 0.133(4) Uani 1 1 d . . . . .
H19A H 0.5105 0.4398 0.7670 0.199 Uiso 1 1 d G . . . .
H19B H 0.5154 0.3392 0.7440 0.199 Uiso 1 1 d G . . . .
O16 O 0.4432(5) 0.4859(11) 0.6460(5) 0.137(4) Uani 1 1 d . . . . .
H16D H 0.4625 0.4474 0.6714 0.205 Uiso 1 1 d G . . . .
H16E H 0.4096 0.4634 0.6489 0.205 Uiso 1 1 d G . . . .
O20 O 0.5519(5) 0.5123(10) 0.6734(5) 0.134(4) Uani 1 1 d . . . . .
H20A H 0.5730 0.4886 0.6460 0.200 Uiso 1 1 d G . . . .
H20B H 0.5282 0.5528 0.6542 0.200 Uiso 1 1 d G . . . .
O18 O 0.3851(4) 0.1544(11) 0.7557(5) 0.134(3) Uani 1 1 d . . . . .
H18A H 0.4199 0.1599 0.7659 0.200 Uiso 1 1 d G . . . .
H18B H 0.3845 0.1278 0.7198 0.200 Uiso 1 1 d G . . . .


_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
Sm1 O1 2.372(4) . ?
Sm1 O2 2.357(3) . ?
Sm1 O5 2.770(4) . ?
Sm1 O4 2.667(4) . ?
Sm1 O7 2.526(4) . ?
Sm1 O10 2.488(4) . ?
Sm1 O12 2.501(4) . ?
Sm1 O9 2.499(4) . ?
Sm1 O6 2.534(4) . ?
Sm1 N3 2.947(5) . ?
Sm1 N4 2.905(5) . ?
Sm1 O13 2.562(5) . ?
Zn1 O1 1.991(3) . ?
Zn1 O2 2.024(4) . ?
Zn1 O3 2.044(4) . ?
Zn1 N2 2.017(4) . ?
Zn1 N1 2.021(4) . ?
O1 C4 1.325(6) . ?
O2 C35 1.340(6) . ?
O5 C34 1.391(6) . ?
O5 C33 1.431(7) . ?
O4 C5 1.384(7) . ?
O4 C32 1.431(6) . ?
O7 N5 1.288(6) . ?
O10 N4 1.247(6) . ?
O12 N3 1.260(7) . ?
O9 N4 1.279(6) . ?
O6 N5 1.261(6) . ?
N9 N8 1.367(6) . ?
N9 C57 1.344(6) . ?
N9 B2 1.657(7) . ?
N8 C55 1.353(7) . ?
N8 C45 1.447(6) . ?
N2 C37 1.286(7) . ?
N2 C38 1.461(7) . ?
N3 O13 1.236(7) . ?
N3 O14 1.223(7) . ?
N4 O11 1.225(6) . ?
N6 N7 1.374(6) . ?
N6 C17 1.347(7) . ?
N6 C12 1.448(6) . ?
C35 C34 1.408(8) . ?
C35 C36 1.408(7) . ?
O8 N5 1.215(7) . ?
N1 C1 1.459(7) . ?
N1 C2 1.265(7) . ?
N7 C19 1.336(7) . ?
N7 B1 1.668(7) . ?
C58 C46 1.392(7) . ?
C58 C42 1.392(7) . ?
C34 C41 1.369(7) . ?
C17 C18 1.383(8) . ?
C17 C27 1.481(8) . ?
C4 C5 1.406(7) . ?
C4 C3 1.414(8) . ?
C46 C45 1.373(8) . ?
C10 C9 1.402(8) . ?
C10 C11 1.373(7) . ?
C13 C12 1.389(8) . ?
C13 C14 1.394(7) . ?
C13 B1 1.610(8) . ?
C37 C36 1.452(8) . ?
C18 C19 1.397(8) . ?
C5 C6 1.382(7) . ?
C55 C56 1.385(7) . ?
C55 C49 1.485(7) . ?
C3 C8 1.408(7) . ?
C3 C2 1.460(8) . ?
C9 C14 1.393(8) . ?
C9 C7 1.502(7) . ?
C27 C26 1.390(8) . ?
C27 C28 1.412(8) . ?
C42 C43 1.403(8) . ?
C42 C40 1.488(7) . ?
C56 C57 1.403(8) . ?
C36 C39 1.403(7) . ?
C57 C59 1.470(7) . ?
C44 C45 1.395(7) . ?
C44 C43 1.386(7) . ?
C44 B2 1.606(8) . ?
C12 C11 1.371(8) . ?
C38 C1 1.529(8) . ?
C19 C20 1.476(8) . ?
C8 C7 1.376(8) . ?
C41 C40 1.409(8) . ?
C49 C54 1.388(8) . ?
C49 C50 1.406(8) . ?
C6 C7 1.403(8) . ?
C20 C21 1.398(8) . ?
C20 C25 1.383(8) . ?
C26 C31 1.392(9) . ?
C23 C22 1.373(9) . ?
C23 C24 1.361(9) . ?
C64 C59 1.401(8) . ?
C64 C63 1.386(8) . ?
C48 B2 1.621(9) . ?
C21 C22 1.388(9) . ?
C40 C39 1.373(8) . ?
C59 C60 1.393(8) . ?
C60 C61 1.386(8) . ?
B2 C47 1.627(9) . ?
C63 C62 1.391(9) . ?
C54 C53 1.388(8) . ?
C24 C25 1.389(8) . ?
C61 C62 1.365(10) . ?
C50 C51 1.368(9) . ?
C15 B1 1.612(9) . ?
C16 B1 1.627(9) . ?
C28 C29 1.379(9) . ?
C53 C52 1.374(9) . ?
C30 C31 1.376(11) . ?
C30 C29 1.390(11) . ?
C52 C51 1.388(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sm1 O5 125.18(11) . . ?
O1 Sm1 O4 60.61(11) . . ?
O1 Sm1 O7 81.63(13) . . ?
O1 Sm1 O10 147.53(14) . . ?
O1 Sm1 O12 88.15(13) . . ?
O1 Sm1 O9 130.03(13) . . ?
O1 Sm1 O6 79.81(13) . . ?
O1 Sm1 N3 111.10(14) . . ?
O1 Sm1 N4 145.30(13) . . ?
O1 Sm1 O13 132.54(16) . . ?
O2 Sm1 O1 66.02(12) . . ?
O2 Sm1 O5 59.49(11) . . ?
O2 Sm1 O4 124.38(11) . . ?
O2 Sm1 O7 73.07(12) . . ?
O2 Sm1 O10 118.55(12) . . ?
O2 Sm1 O12 98.45(13) . . ?
O2 Sm1 O9 163.55(13) . . ?
O2 Sm1 O6 117.55(13) . . ?
O2 Sm1 N3 98.23(13) . . ?
O2 Sm1 N4 142.65(12) . . ?
O2 Sm1 O13 95.88(16) . . ?
O5 Sm1 N3 82.93(14) . . ?
O5 Sm1 N4 84.90(11) . . ?
O4 Sm1 O5 169.95(12) . . ?
O4 Sm1 N3 87.22(14) . . ?
O4 Sm1 N4 92.66(12) . . ?
O7 Sm1 O5 77.78(13) . . ?
O7 Sm1 O4 112.00(12) . . ?
O7 Sm1 O6 50.64(13) . . ?
O7 Sm1 N3 160.67(15) . . ?
O7 Sm1 N4 89.73(13) . . ?
O7 Sm1 O13 137.03(14) . . ?
O10 Sm1 O5 65.52(11) . . ?
O10 Sm1 O4 114.63(11) . . ?
O10 Sm1 O7 70.54(13) . . ?
O10 Sm1 O12 120.61(13) . . ?
O10 Sm1 O9 51.25(13) . . ?
O10 Sm1 O6 69.77(13) . . ?
O10 Sm1 N3 100.27(14) . . ?
O10 Sm1 N4 25.25(12) . . ?
O10 Sm1 O13 79.92(16) . . ?
O12 Sm1 O5 104.64(13) . . ?
O12 Sm1 O4 66.24(13) . . ?
O12 Sm1 O7 168.72(13) . . ?
O12 Sm1 O6 132.12(14) . . ?
O12 Sm1 N3 25.07(14) . . ?
O12 Sm1 N4 101.42(14) . . ?
O12 Sm1 O13 49.76(14) . . ?
O9 Sm1 O5 104.76(12) . . ?
O9 Sm1 O4 70.31(12) . . ?
O9 Sm1 O7 110.02(14) . . ?
O9 Sm1 O12 80.25(14) . . ?
O9 Sm1 O6 73.29(15) . . ?
O9 Sm1 N3 73.59(15) . . ?
O9 Sm1 N4 26.01(13) . . ?
O9 Sm1 O13 70.63(18) . . ?
O6 Sm1 O5 120.19(13) . . ?
O6 Sm1 O4 67.52(13) . . ?
O6 Sm1 N3 143.53(14) . . ?
O6 Sm1 N4 68.99(14) . . ?
O6 Sm1 O13 142.53(17) . . ?
N4 Sm1 N3 87.25(14) . . ?
O13 Sm1 O5 61.57(14) . . ?
O13 Sm1 O4 108.38(13) . . ?
O13 Sm1 N3 24.69(15) . . ?
O13 Sm1 N4 74.17(17) . . ?
O1 Zn1 Sm1 41.71(10) . . ?
O1 Zn1 O2 79.83(14) . . ?
O1 Zn1 O3 113.51(16) . . ?
O1 Zn1 N2 143.90(17) . . ?
O1 Zn1 N1 92.40(16) . . ?
O2 Zn1 Sm1 41.50(10) . . ?
O2 Zn1 O3 100.17(16) . . ?
O3 Zn1 Sm1 99.36(12) . . ?
N2 Zn1 Sm1 130.72(13) . . ?
N2 Zn1 O2 91.07(16) . . ?
N2 Zn1 O3 102.43(17) . . ?
N2 Zn1 N1 82.39(18) . . ?
N1 Zn1 Sm1 134.06(12) . . ?
N1 Zn1 O2 156.83(17) . . ?
N1 Zn1 O3 102.94(18) . . ?
Zn1 O1 Sm1 104.33(14) . . ?
C4 O1 Sm1 130.2(3) . . ?
C4 O1 Zn1 124.9(3) . . ?
Zn1 O2 Sm1 103.82(14) . . ?
C35 O2 Sm1 132.9(3) . . ?
C35 O2 Zn1 119.9(3) . . ?
C34 O5 Sm1 117.2(3) . . ?
C34 O5 C33 115.6(4) . . ?
C33 O5 Sm1 126.1(3) . . ?
C5 O4 Sm1 118.2(3) . . ?
C5 O4 C32 116.5(4) . . ?
C32 O4 Sm1 125.3(3) . . ?
N5 O7 Sm1 96.4(3) . . ?
N4 O10 Sm1 96.4(3) . . ?
N3 O12 Sm1 97.7(3) . . ?
N4 O9 Sm1 95.0(3) . . ?
N5 O6 Sm1 96.7(3) . . ?
N8 N9 B2 111.2(4) . . ?
C57 N9 N8 106.7(4) . . ?
C57 N9 B2 141.9(4) . . ?
N9 N8 C45 111.3(4) . . ?
C55 N8 N9 111.2(4) . . ?
C55 N8 C45 137.2(5) . . ?
C37 N2 Zn1 124.6(4) . . ?
C37 N2 C38 122.2(4) . . ?
C38 N2 Zn1 113.2(3) . . ?
O12 N3 Sm1 57.3(3) . . ?
O13 N3 Sm1 59.9(3) . . ?
O13 N3 O12 117.2(5) . . ?
O14 N3 Sm1 177.0(5) . . ?
O14 N3 O12 120.7(6) . . ?
O14 N3 O13 122.1(6) . . ?
O10 N4 Sm1 58.3(3) . . ?
O10 N4 O9 117.3(5) . . ?
O9 N4 Sm1 59.0(3) . . ?
O11 N4 Sm1 178.8(4) . . ?
O11 N4 O10 122.1(5) . . ?
O11 N4 O9 120.6(5) . . ?
N7 N6 C12 110.9(4) . . ?
C17 N6 N7 110.9(4) . . ?
C17 N6 C12 138.2(5) . . ?
N3 O13 Sm1 95.4(4) . . ?
O2 C35 C34 117.3(5) . . ?
O2 C35 C36 125.0(5) . . ?
C34 C35 C36 117.7(4) . . ?
C1 N1 Zn1 109.7(3) . . ?
C2 N1 Zn1 126.3(4) . . ?
C2 N1 C1 123.8(5) . . ?
O7 N5 Sm1 58.0(3) . . ?
O6 N5 Sm1 58.2(3) . . ?
O6 N5 O7 116.2(5) . . ?
O8 N5 Sm1 177.2(4) . . ?
O8 N5 O7 121.1(5) . . ?
O8 N5 O6 122.7(5) . . ?
N6 N7 B1 111.3(4) . . ?
C19 N7 N6 106.7(4) . . ?
C19 N7 B1 141.8(5) . . ?
C42 C58 C46 121.8(5) . . ?
O5 C34 C35 113.1(4) . . ?
C41 C34 O5 124.6(5) . . ?
C41 C34 C35 122.3(5) . . ?
N6 C17 C18 106.2(5) . . ?
N6 C17 C27 127.1(5) . . ?
C18 C17 C27 126.7(5) . . ?
O1 C4 C5 116.9(5) . . ?
O1 C4 C3 125.6(5) . . ?
C5 C4 C3 117.5(5) . . ?
C45 C46 C58 117.4(5) . . ?
C11 C10 C9 122.1(5) . . ?
C12 C13 C14 116.7(5) . . ?
C12 C13 B1 113.0(4) . . ?
C14 C13 B1 130.2(5) . . ?
N2 C37 C36 124.2(5) . . ?
C17 C18 C19 107.2(5) . . ?
O4 C5 C4 113.3(4) . . ?
C6 C5 O4 124.6(5) . . ?
C6 C5 C4 122.1(5) . . ?
N8 C55 C56 106.2(5) . . ?
N8 C55 C49 127.5(5) . . ?
C56 C55 C49 126.2(5) . . ?
C4 C3 C2 124.5(5) . . ?
C8 C3 C4 119.3(5) . . ?
C8 C3 C2 116.1(5) . . ?
C10 C9 C7 119.9(5) . . ?
C14 C9 C10 117.7(5) . . ?
C14 C9 C7 122.3(5) . . ?
C26 C27 C17 118.2(5) . . ?
C26 C27 C28 119.2(6) . . ?
C28 C27 C17 122.5(5) . . ?
C58 C42 C43 118.2(5) . . ?
C58 C42 C40 120.2(5) . . ?
C43 C42 C40 121.5(5) . . ?
C55 C56 C57 107.0(5) . . ?
C35 C36 C37 124.8(5) . . ?
C39 C36 C35 118.8(5) . . ?
C39 C36 C37 116.3(5) . . ?
N9 C57 C56 108.9(5) . . ?
N9 C57 C59 124.9(5) . . ?
C56 C57 C59 126.1(5) . . ?
C45 C44 B2 112.6(4) . . ?
C43 C44 C45 117.1(5) . . ?
C43 C44 B2 130.2(5) . . ?
C13 C12 N6 109.8(4) . . ?
C11 C12 N6 126.4(5) . . ?
C11 C12 C13 123.7(5) . . ?
N2 C38 C1 109.1(4) . . ?
C46 C45 N8 126.8(5) . . ?
C46 C45 C44 123.6(5) . . ?
C44 C45 N8 109.5(4) . . ?
N7 C19 C18 108.9(5) . . ?
N7 C19 C20 124.5(5) . . ?
C18 C19 C20 126.6(5) . . ?
C12 C11 C10 117.6(5) . . ?
C7 C8 C3 122.4(5) . . ?
C34 C41 C40 120.3(5) . . ?
C54 C49 C55 117.2(5) . . ?
C54 C49 C50 118.9(5) . . ?
C50 C49 C55 123.8(5) . . ?
C5 C6 C7 120.3(5) . . ?
C21 C20 C19 122.3(5) . . ?
C25 C20 C19 118.7(5) . . ?
C25 C20 C21 119.0(5) . . ?
C27 C26 C31 120.7(6) . . ?
C24 C23 C22 120.6(6) . . ?
C44 C43 C42 121.6(5) . . ?
C63 C64 C59 119.1(6) . . ?
C9 C14 C13 121.8(5) . . ?
C22 C21 C20 119.7(6) . . ?
C41 C40 C42 120.5(5) . . ?
C39 C40 C42 121.8(5) . . ?
C39 C40 C41 117.7(5) . . ?
C40 C39 C36 123.1(5) . . ?
C64 C59 C57 122.2(5) . . ?
C60 C59 C57 118.3(5) . . ?
C60 C59 C64 119.4(5) . . ?
N1 C1 C38 107.9(5) . . ?
N1 C2 C3 125.1(5) . . ?
C61 C60 C59 120.4(6) . . ?
C44 B2 N9 95.2(4) . . ?
C44 B2 C48 113.2(5) . . ?
C44 B2 C47 111.6(5) . . ?
C48 B2 N9 109.4(5) . . ?
C48 B2 C47 113.3(5) . . ?
C47 B2 N9 112.8(4) . . ?
C8 C7 C9 120.3(5) . . ?
C8 C7 C6 118.3(5) . . ?
C6 C7 C9 121.4(5) . . ?
C64 C63 C62 120.9(6) . . ?
C23 C22 C21 120.2(6) . . ?
C49 C54 C53 120.3(5) . . ?
C23 C24 C25 120.1(6) . . ?
C62 C61 C60 120.4(6) . . ?
C51 C50 C49 120.1(6) . . ?
C61 C62 C63 119.8(6) . . ?
C13 B1 N7 94.7(4) . . ?
C13 B1 C15 115.2(5) . . ?
C13 B1 C16 110.3(5) . . ?
C15 B1 N7 111.4(5) . . ?
C15 B1 C16 113.6(5) . . ?
C16 B1 N7 110.0(4) . . ?
C20 C25 C24 120.4(6) . . ?
C29 C28 C27 119.5(6) . . ?
C52 C53 C54 120.3(6) . . ?
C31 C30 C29 120.7(6) . . ?
C53 C52 C51 119.7(6) . . ?
C30 C31 C26 119.5(6) . . ?
C50 C51 C52 120.6(6) . . ?
C28 C29 C30 120.4(7) . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT971_kv_pn_zn_sm_re      
;
PROBLEM: Check Calcd Resid. Dens. 0.94A From Sm1 4.33 eA-3
RESPONSE: The largest peak is located close to the Samarium atom, which is usual. 
The atom type was assigned carefully, as Samarium based reagents used, in the reaction. 
The data was carefully analyzed and no twin reflections were detected.
;
