#------------------------------------------------------------------------------
#$Date: 2019-11-24 09:27:58 +0100 (dom 24 de nov de 2019) $
#$Revision: 237632 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/73/7237370.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7237370
loop_
_publ_author_name
'Jiang, Dongmei'
'Yang, Xiaoping'
'Zheng, Xiaohui'
'Bo, Le'
'Zhu, Ting'
'Chen, Hongfen'
'Zhang, Lijie'
'Huang, Shaoming'
_publ_section_title
;
 Self-assembly of luminescent 12-metal Zn--Ln planar nanoclusters with
 sensing properties towards nitro explosives
;
_journal_issue                   31
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8513
_journal_paper_doi               10.1039/C8TC02426J
_journal_volume                  6
_journal_year                    2018
_chemical_formula_sum            'C103 H110 N4 O57.5 Sm6 Zn6'
_chemical_formula_weight         3618.27
_chemical_name_systematic        Cluster-3
_chemical_properties_physical    Heat-sensitive
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-05-13 deposited with the CCDC.
2018-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 115.879(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.465(7)
_cell_length_b                   22.557(8)
_cell_length_c                   20.143(7)
_cell_measurement_reflns_used    6723
_cell_measurement_temperature    190(1)
_cell_measurement_theta_max      27.5108
_cell_measurement_theta_min      1.3091
_cell_volume                     7549(5)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      190(1)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1586
_diffrn_reflns_av_sigmaI/netI    0.1510
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            50077
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    3.306
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'DENZO and Scalepack (Otwinoski and Minor, 1997)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3536
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.070
_refine_diff_density_min         -2.192
_refine_diff_density_rms         0.342
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         12887
_refine_ls_number_restraints     558
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1925
_refine_ls_R_factor_gt           0.0994
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2647
_refine_ls_wR_factor_ref         0.3509
_reflns_number_gt                5783
_reflns_number_total             12887
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8tc02426j2.cif
_cod_data_source_block           cluster-3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C103 H110 N4 O57.50 Sm6 Zn6'
_cod_database_code               7237370
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Sm1 Sm 0.09345(7) 0.40193(5) 0.86468(5) 0.0601(4) Uani 1 1 d U
Sm2 Sm 0.11183(6) 0.36054(4) 0.69809(5) 0.0515(3) Uani 1 1 d U
Sm3 Sm 0.29898(6) 0.40050(5) 0.85608(5) 0.0591(4) Uani 1 1 d U
Zn1 Zn -0.06663(14) 0.45376(12) 0.70420(12) 0.0650(7) Uani 1 1 d U
Zn2 Zn 0.19696(15) 0.27169(11) 0.85905(12) 0.0674(7) Uani 1 1 d U
Zn3 Zn 0.28556(14) 0.43791(10) 0.68276(12) 0.0594(6) Uani 1 1 d U
N1 N 0.3574(9) 0.4946(7) 0.6554(8) 0.057(4) Uani 1 1 d U
N2 N -0.1800(9) 0.4897(7) 0.6842(9) 0.060(4) Uani 1 1 d U
O1 O 0.4460(9) 0.4297(7) 0.9294(8) 0.082(4) Uani 1 1 d U
O2 O 0.3676(8) 0.4457(6) 0.7926(7) 0.068(4) Uani 1 1 d U
O3 O -0.0343(8) 0.4484(6) 0.8154(6) 0.062(3) Uani 1 1 d U
O4 O 0.0254(8) 0.4267(6) 0.9525(7) 0.069(4) Uani 1 1 d U
O5 O 0.1952(8) 0.4394(6) 0.5817(7) 0.062(3) Uani 1 1 d U
O6 O 0.1399(8) 0.3563(6) 0.5944(7) 0.065(3) Uani 1 1 d U
O7 O 0.3231(8) 0.3545(6) 0.6775(8) 0.064(3) Uani 1 1 d U
O8 O 0.2573(7) 0.3342(6) 0.7427(7) 0.060(3) Uani 1 1 d U
O9 O 0.3719(9) 0.3114(8) 0.8968(9) 0.085(4) Uani 1 1 d U
O10 O 0.3099(10) 0.2447(7) 0.9204(10) 0.096(5) Uani 1 1 d U
O11 O 0.3169(9) 0.3846(7) 0.9785(8) 0.082(4) Uani 1 1 d U
O12 O 0.2016(9) 0.3863(7) 0.9816(8) 0.078(4) Uani 1 1 d U
O13 O 0.2696(14) 0.4936(9) 0.8871(10) 0.120(6) Uani 1 1 d U
O14 O 0.1521(12) 0.4978(8) 0.8973(10) 0.114(6) Uani 1 1 d U
O15 O 0.1566(13) 0.2476(9) 0.9266(12) 0.126(6) Uani 1 1 d U
O16 O 0.0612(10) 0.3126(7) 0.9068(9) 0.085(4) Uani 1 1 d U
O17 O -0.0112(9) 0.3828(7) 0.6002(8) 0.081(4) Uani 1 1 d U
O18 O -0.0775(8) 0.4659(6) 0.6031(7) 0.067(4) Uani 1 1 d U
O19 O 0.0213(8) 0.3357(6) 0.7529(7) 0.061(3) Uani 1 1 d U
O20 O -0.1035(9) 0.3663(7) 0.6983(8) 0.078(4) Uani 1 1 d U
O21 O 0.2031(7) 0.4462(5) 0.7308(6) 0.055(3) Uani 1 1 d U
O22 O 0.0647(7) 0.4492(5) 0.7444(6) 0.056(3) Uani 1 1 d U
O23 O -0.0142(9) 0.5499(6) 0.7255(8) 0.077(4) Uani 1 1 d U
C1 C 0.4992(14) 0.4054(10) 1.0053(12) 0.081(6) Uani 1 1 d U
H1A H 0.5372 0.4351 1.0338 0.121 Uiso 1 1 calc R
H1B H 0.5275 0.3711 1.0007 0.121 Uiso 1 1 calc R
H1C H 0.4665 0.3944 1.0296 0.121 Uiso 1 1 calc R
C2 C 0.4915(14) 0.4584(10) 0.8972(12) 0.073(6) Uani 1 1 d U
C3 C 0.5734(17) 0.4753(12) 0.9327(17) 0.106(8) Uani 1 1 d U
H3A H 0.6042 0.4695 0.9831 0.127 Uiso 1 1 calc R
C4 C 0.6053(15) 0.5007(11) 0.8896(15) 0.090(7) Uani 1 1 d U
H4A H 0.6592 0.5116 0.9093 0.108 Uiso 1 1 calc R
C5 C 0.5536(17) 0.5098(12) 0.8141(17) 0.109(9) Uani 1 1 d U
H5A H 0.5758 0.5284 0.7861 0.131 Uiso 1 1 calc R
C6 C 0.4760(12) 0.4945(10) 0.7788(12) 0.069(5) Uani 1 1 d U
C7 C 0.4419(15) 0.4665(11) 0.8184(13) 0.080(6) Uani 1 1 d U
C8 C 0.4321(12) 0.5094(9) 0.7002(12) 0.068(5) Uani 1 1 d U
H8A H 0.4598 0.5317 0.6799 0.082 Uiso 1 1 calc R
C9 C 0.3284(11) 0.5239(9) 0.5878(10) 0.057(5) Uani 1 1 d U
C10 C 0.3148(13) 0.5826(9) 0.5808(12) 0.070(6) Uani 1 1 d U
H10A H 0.3300 0.6040 0.6242 0.084 Uiso 1 1 calc R
C11 C 0.2801(13) 0.6149(10) 0.5150(12) 0.075(6) Uani 1 1 d U
H11A H 0.2771 0.6561 0.5145 0.090 Uiso 1 1 calc R
C12 C 0.2502(11) 0.5816(8) 0.4502(11) 0.055(5) Uani 1 1 d U
H12A H 0.2228 0.6007 0.4051 0.065 Uiso 1 1 calc R
C13 C 0.2609(11) 0.5175(8) 0.4516(10) 0.054(5) Uani 1 1 d U
C14 C 0.2311(12) 0.4831(9) 0.3867(11) 0.063(5) Uani 1 1 d U
C15 C 0.2453(13) 0.4237(10) 0.3889(12) 0.073(6) Uani 1 1 d U
H15A H 0.2233 0.4006 0.3464 0.088 Uiso 1 1 calc R
C16 C 0.2934(13) 0.3992(9) 0.4562(12) 0.070(6) Uani 1 1 d U
H16A H 0.3098 0.3601 0.4572 0.084 Uiso 1 1 calc R
C17 C 0.3198(13) 0.4296(9) 0.5245(13) 0.071(6) Uani 1 1 d U
H17A H 0.3480 0.4106 0.5695 0.085 Uiso 1 1 calc R
C18 C 0.3013(10) 0.4888(8) 0.5202(9) 0.048(4) Uani 1 1 d U
C21 C -0.2015(12) 0.4944(9) 0.7359(11) 0.067(5) Uani 1 1 d U
H21A H -0.2521 0.5112 0.7211 0.080 Uiso 1 1 calc R
C22 C -0.1647(13) 0.4794(10) 0.8092(12) 0.070(6) Uani 1 1 d U
C23 C -0.2051(14) 0.4862(11) 0.8526(12) 0.083(6) Uani 1 1 d U
H23A H -0.2552 0.5046 0.8319 0.099 Uiso 1 1 calc R
C24 C -0.1741(18) 0.4662(13) 0.9289(16) 0.112(9) Uani 1 1 d U
H24A H -0.2066 0.4665 0.9534 0.134 Uiso 1 1 calc R
C25 C -0.0933(14) 0.4462(10) 0.9648(13) 0.082(6) Uani 1 1 d U
H25A H -0.0696 0.4373 1.0149 0.098 Uiso 1 1 calc R
C26 C -0.0522(11) 0.4407(9) 0.9245(10) 0.058(5) Uani 1 1 d U
C27 C -0.0829(11) 0.4554(8) 0.8462(10) 0.056(5) Uani 1 1 d U
C28 C 0.0485(19) 0.4011(13) 1.0257(17) 0.119(10) Uani 1 1 d U
H28A H 0.0416 0.4302 1.0572 0.179 Uiso 1 1 calc R
H28B H 0.1039 0.3890 1.0462 0.179 Uiso 1 1 calc R
H28C H 0.0152 0.3673 1.0217 0.179 Uiso 1 1 calc R
C29 C -0.028(2) 0.5905(14) 0.7701(19) 0.140(12) Uani 1 1 d U
H29A H 0.0221 0.6061 0.8058 0.209 Uiso 1 1 calc R
H29B H -0.0557 0.5713 0.7951 0.209 Uiso 1 1 calc R
H29C H -0.0610 0.6223 0.7404 0.209 Uiso 1 1 calc R
C30 C 0.0532(12) 0.5510(9) 0.7206(11) 0.062(5) Uani 1 1 d U
C31 C 0.0854(14) 0.6039(9) 0.7051(12) 0.071(6) Uani 1 1 d U
H31A H 0.0560 0.6388 0.6971 0.085 Uiso 1 1 calc R
C32 C 0.1597(14) 0.6055(10) 0.7015(13) 0.080(6) Uani 1 1 d U
H32A H 0.1820 0.6410 0.6959 0.096 Uiso 1 1 calc R
C33 C 0.1992(13) 0.5504(8) 0.7067(11) 0.064(5) Uani 1 1 d U
H33A H 0.2457 0.5484 0.6996 0.076 Uiso 1 1 calc R
C34 C 0.1669(11) 0.4991(8) 0.7227(9) 0.050(4) Uani 1 1 d U
C35 C 0.0955(11) 0.5003(8) 0.7292(9) 0.049(4) Uani 1 1 d U
C36 C 0.3151(19) 0.2527(13) 0.7061(18) 0.124(10) Uani 1 1 d U
H36A H 0.3468 0.2471 0.6794 0.187 Uiso 1 1 calc R
H36B H 0.2656 0.2311 0.6822 0.187 Uiso 1 1 calc R
H36C H 0.3445 0.2385 0.7557 0.187 Uiso 1 1 calc R
C37 C 0.2972(13) 0.3176(9) 0.7076(13) 0.069(6) Uani 1 1 d U
C38 C 0.1051(13) 0.3922(10) 0.4745(11) 0.072(6) Uani 1 1 d U
H38A H 0.1187 0.4249 0.4515 0.108 Uiso 1 1 calc R
H38B H 0.0484 0.3928 0.4607 0.108 Uiso 1 1 calc R
H38C H 0.1191 0.3557 0.4587 0.108 Uiso 1 1 calc R
C39 C 0.1502(12) 0.3975(9) 0.5560(11) 0.062(5) Uani 1 1 d U
C41 C 0.4392(16) 0.2312(13) 0.9716(17) 0.138(11) Uani 1 1 d DU
H41A H 0.4224 0.2004 0.9947 0.207 Uiso 1 1 calc R
H41B H 0.4790 0.2555 1.0088 0.207 Uiso 1 1 calc R
H41C H 0.4619 0.2138 0.9414 0.207 Uiso 1 1 calc R
C42 C 0.3683(14) 0.2685(11) 0.9246(13) 0.081(7) Uani 1 1 d DU
C43 C 0.0921(19) 0.1529(13) 0.6800(17) 0.131(11) Uani 1 1 d U
H43A H 0.0606 0.1612 0.6286 0.196 Uiso 1 1 calc R
H43B H 0.0605 0.1301 0.6981 0.196 Uiso 1 1 calc R
H43C H 0.1391 0.1308 0.6865 0.196 Uiso 1 1 calc R
C44 C 0.1169(15) 0.2099(11) 0.7219(13) 0.078(6) Uani 1 1 d U
C45 C 0.055(4) 0.225(2) 0.964(4) 0.36(4) Uani 1 1 d DU
H45A H 0.0340 0.1916 0.9311 0.535 Uiso 1 1 calc R
H45B H 0.0118 0.2448 0.9689 0.535 Uiso 1 1 calc R
H45C H 0.0934 0.2109 1.0114 0.535 Uiso 1 1 calc R
C46 C 0.0956(19) 0.2669(14) 0.9331(17) 0.107(8) Uani 1 1 d DU
C47 C 0.305(2) 0.3537(14) 1.0852(18) 0.137(11) Uani 1 1 d U
H47A H 0.3626 0.3489 1.1059 0.205 Uiso 1 1 calc R
H47B H 0.2806 0.3160 1.0839 0.205 Uiso 1 1 calc R
H47C H 0.2920 0.3807 1.1150 0.205 Uiso 1 1 calc R
C48 C 0.2752(13) 0.3775(9) 1.0090(12) 0.065(5) Uani 1 1 d U
C49 C -0.0891(15) 0.4326(11) 0.4874(13) 0.087(7) Uani 1 1 d U
H49A H -0.1256 0.4656 0.4712 0.131 Uiso 1 1 calc R
H49B H -0.1172 0.3970 0.4641 0.131 Uiso 1 1 calc R
H49C H -0.0457 0.4392 0.4742 0.131 Uiso 1 1 calc R
C50 C -0.0568(13) 0.4266(10) 0.5677(11) 0.064(5) Uani 1 1 d U
C51 C -0.080(2) 0.2643(10) 0.7060(19) 0.147(13) Uani 1 1 d DU
H51A H -0.1376 0.2628 0.6840 0.221 Uiso 1 1 calc R
H51B H -0.0585 0.2433 0.7520 0.221 Uiso 1 1 calc R
H51C H -0.0608 0.2463 0.6734 0.221 Uiso 1 1 calc R
C52 C -0.0529(15) 0.3273(9) 0.7193(13) 0.074(6) Uani 1 1 d DU
C53 C 0.2249(14) 0.5817(10) 0.9047(14) 0.086(7) Uani 1 1 d U
H53A H 0.1797 0.5982 0.9097 0.129 Uiso 1 1 calc R
H53B H 0.2287 0.5991 0.8628 0.129 Uiso 1 1 calc R
H53C H 0.2733 0.5898 0.9485 0.129 Uiso 1 1 calc R
C54 C 0.2136(15) 0.5118(11) 0.8933(12) 0.079(6) Uani 1 1 d U
O29 O 0.1643(12) 0.2062(8) 0.7906(11) 0.113(6) Uani 1 1 d U
O30 O 0.1008(9) 0.2561(6) 0.6859(8) 0.076(4) Uani 1 1 d U
O31 O 0.1794(7) 0.3538(5) 0.8277(6) 0.056(3) Uani 1 1 d U
O1W O -0.316(6) 0.236(4) 0.696(5) 0.32(4) Uani 0.50 1 d PDU
H1W1 H -0.3546 0.2311 0.7060 0.474 Uiso 0.50 1 calc PR
C1W C -0.247(6) 0.205(5) 0.750(6) 0.26(5) Uani 0.50 1 d PDU
H1W4 H -0.2632 0.1793 0.7795 0.392 Uiso 0.50 1 calc PR
H1W5 H -0.2082 0.2331 0.7821 0.392 Uiso 0.50 1 calc PR
H1W6 H -0.2225 0.1815 0.7256 0.392 Uiso 0.50 1 calc PR
O2W O -0.172(7) 0.285(5) 0.960(7) 0.20(5) Uani 0.25 1 d PU
O3W O 0.630(6) 0.296(4) 0.916(5) 0.31(4) Uani 0.50 1 d PU
O4W O -0.088(5) 0.150(3) 0.859(5) 0.30(4) Uani 0.50 1 d PDU
O5W O -0.069(6) -0.062(3) 0.884(5) 0.31(4) Uani 0.50 1 d PDU
O6W O -0.031(5) 0.049(2) 0.937(4) 0.26(3) Uani 0.50 1 d PDU
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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O31 Sm1 O12 81.3(5) . .
O31 Sm1 O16 91.8(5) . .
O12 Sm1 O16 75.5(5) . .
O31 Sm1 O3 140.9(4) . .
O12 Sm1 O3 137.7(4) . .
O16 Sm1 O3 99.6(5) . .
O31 Sm1 O14 102.9(6) . .
O12 Sm1 O14 77.0(6) . .
O16 Sm1 O14 146.3(6) . .
O3 Sm1 O14 87.9(6) . .
O31 Sm1 O22 76.7(4) . .
O12 Sm1 O22 140.0(4) . .
O16 Sm1 O22 137.5(5) . .
O3 Sm1 O22 69.6(4) . .
O14 Sm1 O22 75.9(5) . .
O31 Sm1 O19 66.7(4) . .
O12 Sm1 O19 133.3(5) . .
O16 Sm1 O19 72.6(5) . .
O3 Sm1 O19 81.2(4) . .
O14 Sm1 O19 141.1(5) . .
O22 Sm1 O19 65.3(4) . .
O31 Sm1 O4 156.3(4) . .
O12 Sm1 O4 78.8(5) . .
O16 Sm1 O4 70.8(5) . .
O3 Sm1 O4 60.6(4) . .
O14 Sm1 O4 85.1(6) . .
O22 Sm1 O4 127.0(4) . .
O19 Sm1 O4 120.0(4) . .
O31 Sm1 Zn1 106.4(3) . .
O12 Sm1 Zn1 168.6(4) . .
O16 Sm1 Zn1 112.0(4) . .
O3 Sm1 Zn1 34.7(3) . .
O14 Sm1 Zn1 92.9(5) . .
O22 Sm1 Zn1 38.7(3) . .
O19 Sm1 Zn1 58.1(3) . .
O4 Sm1 Zn1 95.2(3) . .
O31 Sm1 Zn2 30.4(3) . .
O12 Sm1 Zn2 70.9(4) . .
O16 Sm1 Zn2 61.8(4) . .
O3 Sm1 Zn2 144.0(3) . .
O14 Sm1 Zn2 125.2(5) . .
O22 Sm1 Zn2 102.3(3) . .
O19 Sm1 Zn2 64.2(3) . .
O4 Sm1 Zn2 128.3(3) . .
Zn1 Sm1 Zn2 119.97(6) . .
O31 Sm1 Sm2 39.2(3) . .
O12 Sm1 Sm2 120.3(3) . .
O16 Sm1 Sm2 104.6(4) . .
O3 Sm1 Sm2 101.8(3) . .
O14 Sm1 Sm2 105.9(4) . .
O22 Sm1 Sm2 43.7(3) . .
O19 Sm1 Sm2 41.9(3) . .
O4 Sm1 Sm2 159.4(3) . .
Zn1 Sm1 Sm2 67.33(5) . .
Zn2 Sm1 Sm2 59.18(4) . .
O31 Sm1 Sm3 32.1(3) . .
O12 Sm1 Sm3 67.9(3) . .
O16 Sm1 Sm3 114.5(4) . .
O3 Sm1 Sm3 143.2(3) . .
O14 Sm1 Sm3 71.5(5) . .
O22 Sm1 Sm3 75.9(3) . .
O19 Sm1 Sm3 95.8(3) . .
O4 Sm1 Sm3 142.6(3) . .
Zn1 Sm1 Sm3 114.27(5) . .
Zn2 Sm1 Sm3 55.77(5) . .
Sm2 Sm1 Sm3 57.94(3) . .
O17 Sm2 O31 143.5(4) . .
O17 Sm2 O6 76.6(5) . .
O31 Sm2 O6 139.7(4) . .
O17 Sm2 O30 96.8(5) . .
O31 Sm2 O30 91.8(4) . .
O6 Sm2 O30 84.8(5) . .
O17 Sm2 O19 79.8(5) . .
O31 Sm2 O19 67.6(4) . .
O6 Sm2 O19 148.2(5) . .
O30 Sm2 O19 76.9(5) . .
O17 Sm2 O21 111.1(5) . .
O31 Sm2 O21 77.5(4) . .
O6 Sm2 O21 83.1(4) . .
O30 Sm2 O21 145.9(5) . .
O19 Sm2 O21 125.8(4) . .
O17 Sm2 O8 148.7(4) . .
O31 Sm2 O8 67.7(4) . .
O6 Sm2 O8 72.1(4) . .
O30 Sm2 O8 80.3(5) . .
O19 Sm2 O8 128.6(4) . .
O21 Sm2 O8 65.7(4) . .
O17 Sm2 O22 77.0(4) . .
O31 Sm2 O22 75.1(4) . .
O6 Sm2 O22 127.2(4) . .
O30 Sm2 O22 143.2(5) . .
O19 Sm2 O22 66.3(4) . .
O21 Sm2 O22 65.4(4) . .
O8 Sm2 O22 123.1(4) . .
O17 Sm2 Zn2 141.1(4) . .
O31 Sm2 Zn2 30.8(3) . .
O6 Sm2 Zn2 127.2(3) . .
O30 Sm2 Zn2 61.0(3) . .
O19 Sm2 Zn2 64.8(3) . .
O21 Sm2 Zn2 102.8(3) . .
O8 Sm2 Zn2 63.9(3) . .
O22 Sm2 Zn2 101.4(3) . .
O17 Sm2 Sm1 106.1(3) . .
O31 Sm2 Sm1 38.0(3) . .
O6 Sm2 Sm1 166.0(3) . .
O30 Sm2 Sm1 108.2(3) . .
O19 Sm2 Sm1 44.2(3) . .
O21 Sm2 Sm1 83.1(3) . .
O8 Sm2 Sm1 104.3(3) . .
O22 Sm2 Sm1 42.9(3) . .
Zn2 Sm2 Sm1 58.93(5) . .
O17 Sm2 Sm3 153.1(4) . .
O31 Sm2 Sm3 37.5(3) . .
O6 Sm2 Sm3 107.0(3) . .
O30 Sm2 Sm3 110.0(4) . .
O19 Sm2 Sm3 103.8(3) . .
O21 Sm2 Sm3 45.1(3) . .
O8 Sm2 Sm3 44.4(3) . .
O22 Sm2 Sm3 80.2(3) . .
Zn2 Sm2 Sm3 57.86(5) . .
Sm1 Sm2 Sm3 64.27(4) . .
O31 Sm3 O13 99.8(7) . .
O31 Sm3 O9 92.1(5) . .
O13 Sm3 O9 147.4(6) . .
O31 Sm3 O11 82.6(5) . .
O13 Sm3 O11 78.5(6) . .
O9 Sm3 O11 73.1(5) . .
O31 Sm3 O2 138.1(5) . .
O13 Sm3 O2 89.9(6) . .
O9 Sm3 O2 101.2(5) . .
O11 Sm3 O2 139.2(5) . .
O31 Sm3 O1 159.1(4) . .
O13 Sm3 O1 85.7(7) . .
O9 Sm3 O1 73.5(5) . .
O11 Sm3 O1 78.8(5) . .
O2 Sm3 O1 61.3(5) . .
O31 Sm3 O8 68.0(4) . .
O13 Sm3 O8 139.2(6) . .
O9 Sm3 O8 73.4(5) . .
O11 Sm3 O8 133.9(5) . .
O2 Sm3 O8 78.1(4) . .
O1 Sm3 O8 119.9(4) . .
O31 Sm3 O21 76.3(4) . .
O13 Sm3 O21 76.2(5) . .
O9 Sm3 O21 136.4(5) . .
O11 Sm3 O21 143.4(5) . .
O2 Sm3 O21 66.6(4) . .
O1 Sm3 O21 124.5(4) . .
O8 Sm3 O21 63.2(4) . .
O31 Sm3 Zn2 31.4(3) . .
O13 Sm3 Zn2 124.0(6) . .
O9 Sm3 Zn2 60.8(4) . .
O11 Sm3 Zn2 71.7(4) . .
O2 Sm3 Zn2 141.7(3) . .
O1 Sm3 Zn2 130.9(3) . .
O8 Sm3 Zn2 64.6(3) . .
O21 Sm3 Zn2 101.8(3) . .
O31 Sm3 Zn3 102.8(3) . .
O13 Sm3 Zn3 97.3(5) . .
O9 Sm3 Zn3 109.5(4) . .
O11 Sm3 Zn3 173.7(4) . .
O2 Sm3 Zn3 35.3(3) . .
O1 Sm3 Zn3 96.3(3) . .
O8 Sm3 Zn3 52.0(3) . .
O21 Sm3 Zn3 37.6(3) . .
Zn2 Sm3 Zn3 114.60(6) . .
O31 Sm3 Sm2 38.9(3) . .
O13 Sm3 Sm2 102.4(5) . .
O9 Sm3 Sm2 105.8(4) . .
O11 Sm3 Sm2 121.3(4) . .
O2 Sm3 Sm2 99.2(3) . .
O1 Sm3 Sm2 159.2(3) . .
O8 Sm3 Sm2 43.4(3) . .
O21 Sm3 Sm2 42.3(3) . .
Zn2 Sm3 Sm2 59.61(5) . .
Zn3 Sm3 Sm2 63.93(5) . .
O31 Sm3 Sm1 32.4(3) . .
O13 Sm3 Sm1 68.4(6) . .
O9 Sm3 Sm1 114.4(4) . .
O11 Sm3 Sm1 69.5(4) . .
O2 Sm3 Sm1 141.2(3) . .
O1 Sm3 Sm1 142.1(3) . .
O8 Sm3 Sm1 97.3(3) . .
O21 Sm3 Sm1 76.9(3) . .
Zn2 Sm3 Sm1 57.15(5) . .
Zn3 Sm3 Sm1 113.52(5) . .
Sm2 Sm3 Sm1 57.79(3) . .
O18 Zn1 O3 169.1(6) . .
O18 Zn1 O20 100.9(6) . .
O3 Zn1 O20 86.5(5) . .
O18 Zn1 N2 95.9(6) . .
O3 Zn1 N2 91.3(5) . .
O20 Zn1 N2 94.6(6) . .
O18 Zn1 O22 89.2(5) . .
O3 Zn1 O22 81.2(5) . .
O20 Zn1 O22 105.0(5) . .
N2 Zn1 O22 158.4(6) . .
O18 Zn1 O23 84.7(5) . .
O3 Zn1 O23 87.4(5) . .
O20 Zn1 O23 173.1(6) . .
N2 Zn1 O23 88.6(6) . .
O22 Zn1 O23 71.0(5) . .
O18 Zn1 Sm1 131.6(4) . .
O3 Zn1 Sm1 41.0(3) . .
O20 Zn1 Sm1 81.9(4) . .
N2 Zn1 Sm1 132.3(4) . .
O22 Zn1 Sm1 44.9(3) . .
O23 Zn1 Sm1 91.5(4) . .
O15 Zn2 O29 101.2(9) . .
O15 Zn2 O31 116.5(7) . .
O29 Zn2 O31 122.9(7) . .
O15 Zn2 O10 95.8(8) . .
O29 Zn2 O10 97.2(8) . .
O31 Zn2 O10 118.2(6) . .
O15 Zn2 Sm3 129.7(7) . .
O29 Zn2 Sm3 129.1(6) . .
O31 Zn2 Sm3 37.9(4) . .
O10 Zn2 Sm3 80.7(5) . .
O15 Zn2 Sm1 80.1(6) . .
O29 Zn2 Sm1 130.9(6) . .
O31 Zn2 Sm1 36.9(3) . .
O10 Zn2 Sm1 131.8(5) . .
Sm3 Zn2 Sm1 67.08(6) . .
O15 Zn2 Sm2 131.5(6) . .
O29 Zn2 Sm2 84.5(6) . .
O31 Zn2 Sm2 38.5(4) . .
O10 Zn2 Sm2 131.6(5) . .
Sm3 Zn2 Sm2 62.54(5) . .
Sm1 Zn2 Sm2 61.89(5) . .
O5 Zn3 O7 96.6(6) . .
O5 Zn3 O2 170.4(5) . .
O7 Zn3 O2 91.6(6) . .
O5 Zn3 N1 93.8(5) . .
O7 Zn3 N1 106.5(5) . .
O2 Zn3 N1 88.7(6) . .
O5 Zn3 O21 90.9(5) . .
O7 Zn3 O21 115.6(5) . .
O2 Zn3 O21 81.0(5) . .
N1 Zn3 O21 136.7(5) . .
O5 Zn3 Sm3 133.5(3) . .
O7 Zn3 Sm3 87.2(4) . .
O2 Zn3 Sm3 41.7(3) . .
N1 Zn3 Sm3 129.6(4) . .
O21 Zn3 Sm3 47.4(3) . .
C8 N1 C9 113.0(16) . .
C8 N1 Zn3 124.7(13) . .
C9 N1 Zn3 122.2(12) . .
C21 N2 C14 117.8(16) . 3_566
C21 N2 Zn1 120.9(14) . .
C14 N2 Zn1 120.8(11) 3_566 .
C2 O1 C1 112.0(16) . .
C2 O1 Sm3 123.0(12) . .
C1 O1 Sm3 123.3(12) . .
C7 O2 Zn3 126.8(12) . .
C7 O2 Sm3 130.0(13) . .
Zn3 O2 Sm3 103.0(6) . .
C27 O3 Zn1 125.3(12) . .
C27 O3 Sm1 128.4(11) . .
Zn1 O3 Sm1 104.2(5) . .
C26 O4 C28 108.0(17) . .
C26 O4 Sm1 120.4(10) . .
C28 O4 Sm1 125.3(14) . .
C39 O5 Zn3 122.4(13) . .
C39 O6 Sm2 130.9(12) . .
C37 O7 Zn3 112.6(12) . .
C37 O8 Sm2 131.1(13) . .
C37 O8 Sm3 130.2(13) . .
Sm2 O8 Sm3 92.2(4) . .
C42 O9 Sm3 138.7(16) . .
C42 O10 Zn2 125.7(17) . .
C48 O11 Sm3 137.0(15) . .
C48 O12 Sm1 139.0(14) . .
C54 O13 Sm3 132(2) . .
C54 O14 Sm1 123.0(19) . .
C46 O15 Zn2 128(2) . .
C46 O16 Sm1 136.1(17) . .
C50 O17 Sm2 141.6(14) . .
C50 O18 Zn1 123.3(12) . .
C52 O19 Sm2 126.6(13) . .
C52 O19 Sm1 126.5(12) . .
Sm2 O19 Sm1 93.9(4) . .
C52 O20 Zn1 119.0(14) . .
C34 O21 Zn3 115.9(10) . .
C34 O21 Sm2 114.9(10) . .
Zn3 O21 Sm2 110.5(5) . .
C34 O21 Sm3 124.5(10) . .
Zn3 O21 Sm3 95.0(4) . .
Sm2 O21 Sm3 92.6(4) . .
C35 O22 Zn1 112.0(10) . .
C35 O22 Sm1 130.0(10) . .
Zn1 O22 Sm1 96.4(4) . .
C35 O22 Sm2 109.8(9) . .
Zn1 O22 Sm2 113.9(5) . .
Sm1 O22 Sm2 93.4(4) . .
C30 O23 C29 120(2) . .
C30 O23 Zn1 109.9(12) . .
C29 O23 Zn1 123.5(16) . .
O1 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O1 C2 C3 127(2) . .
O1 C2 C7 109.8(19) . .
C3 C2 C7 123(2) . .
C4 C3 C2 117(3) . .
C4 C3 H3A 121.6 . .
C2 C3 H3A 121.6 . .
C3 C4 C5 118(3) . .
C3 C4 H4A 121.1 . .
C5 C4 H4A 121.0 . .
C6 C5 C4 127(3) . .
C6 C5 H5A 116.6 . .
C4 C5 H5A 116.6 . .
C5 C6 C7 118(2) . .
C5 C6 C8 118(2) . .
C7 C6 C8 124(2) . .
O2 C7 C6 127(2) . .
O2 C7 C2 115.8(19) . .
C6 C7 C2 118(2) . .
N1 C8 C6 126.9(18) . .
N1 C8 H8A 116.5 . .
C6 C8 H8A 116.5 . .
C10 C9 N1 123.0(18) . .
C10 C9 C18 117.6(18) . .
N1 C9 C18 118.9(17) . .
C9 C10 C11 127(2) . .
C9 C10 H10A 116.5 . .
C11 C10 H10A 116.5 . .
C12 C11 C10 116(2) . .
C12 C11 H11A 122.1 . .
C10 C11 H11A 122.1 . .
C11 C12 C13 121.4(19) . .
C11 C12 H12A 119.3 . .
C13 C12 H12A 119.3 . .
C18 C13 C14 118.9(18) . .
C18 C13 C12 118.9(17) . .
C14 C13 C12 122.2(18) . .
C15 C14 C13 121(2) . .
C15 C14 N2 118.6(19) . 3_566
C13 C14 N2 120.0(18) . 3_566
C14 C15 C16 117(2) . .
C14 C15 H15A 121.3 . .
C16 C15 H15A 121.3 . .
C15 C16 C17 124(2) . .
C15 C16 H16A 117.8 . .
C17 C16 H16A 117.8 . .
C18 C17 C16 116(2) . .
C18 C17 H17A 122.0 . .
C16 C17 H17A 122.0 . .
C17 C18 C13 121.3(18) . .
C17 C18 C9 119.6(18) . .
C13 C18 C9 119.0(17) . .
N2 C21 C22 133(2) . .
N2 C21 H21A 113.7 . .
C22 C21 H21A 113.7 . .
C21 C22 C23 120(2) . .
C21 C22 C27 123.7(17) . .
C23 C22 C27 116.0(19) . .
C22 C23 C24 124(2) . .
C22 C23 H23A 118.0 . .
C24 C23 H23A 118.0 . .
C25 C24 C23 119(2) . .
C25 C24 H24A 120.7 . .
C23 C24 H24A 120.7 . .
C26 C25 C24 118(2) . .
C26 C25 H25A 121.0 . .
C24 C25 H25A 121.0 . .
O4 C26 C25 123.8(19) . .
O4 C26 C27 110.6(14) . .
C25 C26 C27 125.3(19) . .
O3 C27 C26 117.5(16) . .
O3 C27 C22 125.0(16) . .
C26 C27 C22 117.5(15) . .
O4 C28 H28A 109.5 . .
O4 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
O4 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O23 C29 H29A 109.5 . .
O23 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
O23 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O23 C30 C35 119.7(18) . .
O23 C30 C31 122.8(18) . .
C35 C30 C31 117.5(18) . .
C30 C31 C32 123(2) . .
C30 C31 H31A 118.5 . .
C32 C31 H31A 118.5 . .
C33 C32 C31 117(2) . .
C33 C32 H32A 121.5 . .
C31 C32 H32A 121.5 . .
C34 C33 C32 118.9(19) . .
C34 C33 H33A 120.6 . .
C32 C33 H33A 120.6 . .
O21 C34 C35 116.8(15) . .
O21 C34 C33 121.6(16) . .
C35 C34 C33 121.7(17) . .
C30 C35 O22 117.6(16) . .
C30 C35 C34 121.8(17) . .
O22 C35 C34 120.6(15) . .
C37 C36 H36A 109.5 . .
C37 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C37 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
O7 C37 O8 120.7(19) . .
O7 C37 C36 120(2) . .
O8 C37 C36 119(2) . .
C39 C38 H38A 109.5 . .
C39 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C39 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
O5 C39 O6 124.2(19) . .
O5 C39 C38 118.9(18) . .
O6 C39 C38 116.9(19) . .
C42 C41 H41A 109.5 . .
C42 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C42 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
O9 C42 O10 127(2) . .
O9 C42 C41 125(3) . .
O10 C42 C41 108(2) . .
C44 C43 H43A 109.5 . .
C44 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C44 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
O30 C44 O29 125(2) . .
O30 C44 C43 117(2) . .
O29 C44 C43 117(2) . .
C46 C45 H45A 109.6 . .
C46 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C46 C45 H45C 109.4 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
O16 C46 O15 125(2) . .
O16 C46 C45 117(4) . .
O15 C46 C45 117(4) . .
C48 C47 H47A 109.5 . .
C48 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C48 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
O11 C48 O12 126(2) . .
O11 C48 C47 123(2) . .
O12 C48 C47 111(2) . .
C50 C49 H49A 109.5 . .
C50 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C50 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
O17 C50 O18 122.3(18) . .
O17 C50 C49 119.8(19) . .
O18 C50 C49 117.9(19) . .
C52 C51 H51A 109.5 . .
C52 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C52 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
O20 C52 O19 125.0(19) . .
O20 C52 C51 119(2) . .
O19 C52 C51 116(2) . .
C54 C53 H53A 109.5 . .
C54 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C54 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
O13 C54 O14 144(3) . .
O13 C54 C53 107(2) . .
O14 C54 C53 108(2) . .
C44 O29 Zn2 125.2(17) . .
C44 O30 Sm2 142.6(14) . .
Zn2 O31 Sm3 110.7(6) . .
Zn2 O31 Sm1 112.7(5) . .
Sm3 O31 Sm1 115.5(5) . .
Zn2 O31 Sm2 110.8(5) . .
Sm3 O31 Sm2 103.6(4) . .
Sm1 O31 Sm2 102.8(5) . .
C1W O1W H1W1 109.5 . .
O1W C1W H1W4 109.5 . .
O1W C1W H1W5 109.5 . .
H1W4 C1W H1W5 109.5 . .
O1W C1W H1W6 109.5 . .
H1W4 C1W H1W6 109.5 . .
H1W5 C1W H1W6 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O31 2.299(11) .
Sm1 O12 2.356(15) .
Sm1 O16 2.361(15) .
Sm1 O3 2.367(12) .
Sm1 O14 2.379(19) .
Sm1 O22 2.483(12) .
Sm1 O19 2.541(13) .
Sm1 O4 2.639(11) .
Sm1 Zn1 3.495(3) .
Sm1 Zn2 3.534(3) .
Sm1 Sm2 3.6387(17) .
Sm1 Sm3 3.874(2) .
Sm2 O17 2.322(15) .
Sm2 O31 2.356(12) .
Sm2 O6 2.363(12) .
Sm2 O30 2.368(14) .
Sm2 O19 2.436(12) .
Sm2 O21 2.457(12) .
Sm2 O8 2.505(12) .
Sm2 O22 2.516(12) .
Sm2 Zn2 3.543(3) .
Sm2 Sm3 3.6445(17) .
Sm3 O31 2.282(12) .
Sm3 O13 2.322(18) .
Sm3 O9 2.359(17) .
Sm3 O11 2.368(15) .
Sm3 O2 2.387(12) .
Sm3 O1 2.546(16) .
Sm3 O8 2.553(12) .
Sm3 O21 2.582(12) .
Sm3 Zn2 3.478(3) .
Sm3 Zn3 3.494(3) .
Zn1 O18 1.977(13) .
Zn1 O3 2.054(12) .
Zn1 O20 2.073(16) .
Zn1 N2 2.113(15) .
Zn1 O22 2.199(12) .
Zn1 O23 2.336(15) .
Zn2 O15 1.895(19) .
Zn2 O29 1.930(19) .
Zn2 O31 1.938(12) .
Zn2 O10 1.999(17) .
Zn3 O5 1.991(13) .
Zn3 O7 2.023(13) .
Zn3 O2 2.072(14) .
Zn3 N1 2.084(15) .
Zn3 O21 2.139(11) .
N1 C8 1.32(2) .
N1 C9 1.39(2) .
N2 C21 1.27(2) .
N2 C14 1.46(3) 3_566
O1 C2 1.42(3) .
O1 C1 1.51(2) .
O2 C7 1.32(3) .
O3 C27 1.31(2) .
O4 C26 1.33(2) .
O4 C28 1.46(3) .
O5 C39 1.21(2) .
O6 C39 1.28(2) .
O7 C37 1.24(2) .
O8 C37 1.28(2) .
O9 C42 1.13(2) .
O10 C42 1.17(3) .
O11 C48 1.19(2) .
O12 C48 1.24(2) .
O13 C54 1.17(3) .
O14 C54 1.22(3) .
O15 C46 1.27(3) .
O16 C46 1.20(3) .
O17 C50 1.28(2) .
O18 C50 1.30(2) .
O19 C52 1.25(3) .
O20 C52 1.22(2) .
O21 C34 1.34(2) .
O22 C35 1.38(2) .
O23 C30 1.29(2) .
O23 C29 1.39(3) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.41(3) .
C2 C7 1.46(3) .
C3 C4 1.37(3) .
C3 H3A 0.9300 .
C4 C5 1.41(4) .
C4 H4A 0.9300 .
C5 C6 1.34(3) .
C5 H5A 0.9300 .
C6 C7 1.37(3) .
C6 C8 1.47(3) .
C8 H8A 0.9300 .
C9 C10 1.34(3) .
C9 C18 1.46(2) .
C10 C11 1.40(3) .
C10 H10A 0.9300 .
C11 C12 1.39(3) .
C11 H11A 0.9300 .
C12 C13 1.46(3) .
C12 H12A 0.9300 .
C13 C18 1.41(2) .
C13 C14 1.41(3) .
C14 C15 1.36(3) .
C14 N2 1.46(3) 3_566
C15 C16 1.37(3) .
C15 H15A 0.9300 .
C16 C17 1.42(3) .
C16 H16A 0.9300 .
C17 C18 1.37(3) .
C17 H17A 0.9300 .
C21 C22 1.37(3) .
C21 H21A 0.9300 .
C22 C23 1.38(3) .
C22 C27 1.47(3) .
C23 C24 1.46(3) .
C23 H23A 0.9300 .
C24 C25 1.42(3) .
C24 H24A 0.9300 .
C25 C26 1.34(2) .
C25 H25A 0.9300 .
C26 C27 1.46(2) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 C35 1.35(2) .
C30 C31 1.43(3) .
C31 C32 1.41(3) .
C31 H31A 0.9300 .
C32 C33 1.42(3) .
C32 H32A 0.9300 .
C33 C34 1.40(2) .
C33 H33A 0.9300 .
C34 C35 1.38(2) .
C36 C37 1.50(3) .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C38 C39 1.49(3) .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C41 C42 1.495(10) .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C43 C44 1.50(4) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 O30 1.23(2) .
C44 O29 1.28(3) .
C45 C46 1.502(10) .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C47 C48 1.49(4) .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C49 C50 1.47(3) .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C51 C52 1.491(10) .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C53 C54 1.59(3) .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
O1W C1W 1.450(10) .
O1W H1W1 0.8200 .
C1W H1W4 0.9600 .
C1W H1W5 0.9600 .
C1W H1W6 0.9600 .
