#------------------------------------------------------------------------------
#$Date: 2019-11-07 23:53:55 +0200 (Thu, 07 Nov 2019) $
#$Revision: 224132 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/81/7048178.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_7048178
loop_
_publ_author_name
'Yin, Cheng-Ling'
'Hu, Zhao-Bo'
'Long, Qiao-Qiao'
'Wang, Hui-Sheng'
'Li, Jing'
'Song, You'
'Zhang, Zai-Chao'
'Zhang, Yi-Quan'
'Pan, Zhi-Quan'
_publ_section_title
;
 Single molecule magnet behaviors of Zn₄Ln₂ (Ln =
 DyIII, TbIII) complexes with multidentate organic
 ligands formed by absorption of CO₂ in air through in situ
 reactions.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              512
_journal_page_last               522
_journal_paper_doi               10.1039/c8dt03849j
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C82 H94 Cl5 Gd2 N15 O22 Zn5'
_chemical_formula_weight         2460.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-11-03 deposited with the CCDC.
2018-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 124.8110(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.9019(14)
_cell_length_b                   19.2849(9)
_cell_length_c                   20.9039(8)
_cell_measurement_reflns_used    8078
_cell_measurement_temperature    172(2)
_cell_measurement_theta_max      25.3426
_cell_measurement_theta_min      3.1111
_cell_volume                     10559.1(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      172(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_av_unetI/netI     0.1034
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29732
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.076
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.549
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_description       plate
_exptl_crystal_F_000             4920
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.949
_refine_diff_density_min         -1.627
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         9155
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.1391
_refine_ls_R_factor_gt           0.0720
_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)+(0.0035P)²+231.3283P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1423
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5401
_reflns_number_total             9155
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt03849j2.cif
_cod_data_source_block           complex_3
_cod_depositor_comments
'Adding full bibliography for 7048176--7048178.cif.'
_cod_database_code               7048178
_shelx_shelxl_version_number     2014/7
_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'
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
C1 C 0.5477(3) 0.4023(6) 0.1545(5) 0.031(2) Uani 1 1 d . U . . .
C2 C 0.5468(4) 0.4637(5) 0.1878(6) 0.031(2) Uani 1 1 d . . . . .
C3 C 0.5044(4) 0.5055(6) 0.1511(6) 0.043(3) Uani 1 1 d . . . . .
H3 H 0.5042 0.5478 0.1743 0.052 Uiso 1 1 calc R U . . .
C4 C 0.4617(4) 0.4846(7) 0.0792(6) 0.048(3) Uani 1 1 d . . . . .
H4 H 0.4324 0.5137 0.0528 0.057 Uiso 1 1 calc R U . . .
C5 C 0.4610(4) 0.4240(6) 0.0464(6) 0.047(3) Uani 1 1 d . . . . .
H5 H 0.4309 0.4100 -0.0017 0.057 Uiso 1 1 calc R U . . .
C6 C 0.5043(4) 0.3819(6) 0.0828(5) 0.037(3) Uani 1 1 d . . . . .
C7 C 0.5010(4) 0.3097(6) 0.0500(5) 0.041(3) Uani 1 1 d . . . . .
H7 H 0.4675 0.3069 -0.0020 0.050 Uiso 1 1 calc R U . . .
C8 C 0.5132(6) 0.1885(7) 0.0676(9) 0.076(4) Uani 1 1 d . . . . .
H8A H 0.4814 0.1618 0.0331 0.091 Uiso 1 1 calc R U . . .
H8B H 0.5382 0.1585 0.1117 0.091 Uiso 1 1 calc R U . . .
C9 C 0.5352(6) 0.2136(7) 0.0219(7) 0.067(4) Uani 1 1 d . . . . .
H9A H 0.5684 0.1912 0.0414 0.081 Uiso 1 1 calc R U . . .
H9B H 0.5112 0.2043 -0.0346 0.081 Uiso 1 1 calc R U . . .
C10 C 0.5414(5) 0.3328(7) -0.0229(6) 0.059(4) Uani 1 1 d . . . . .
H10A H 0.5410 0.3827 -0.0124 0.071 Uiso 1 1 calc R U . . .
H10B H 0.5104 0.3223 -0.0752 0.071 Uiso 1 1 calc R U . . .
C11 C 0.5889(4) 0.3163(7) -0.0214(6) 0.052(3) Uani 1 1 d . . . . .
H11A H 0.5876 0.2679 -0.0384 0.062 Uiso 1 1 calc R U . . .
H11B H 0.5913 0.3480 -0.0564 0.062 Uiso 1 1 calc R U . . .
C12 C 0.6760(5) 0.3362(6) 0.0738(6) 0.046(3) Uani 1 1 d . . . . .
H12 H 0.6789 0.3375 0.0310 0.055 Uiso 1 1 calc R U . . .
C13 C 0.7222(4) 0.3601(5) 0.2171(6) 0.033(2) Uani 1 1 d . . . . .
C14 C 0.7222(4) 0.3464(5) 0.1504(6) 0.039(3) Uani 1 1 d . . . . .
C15 C 0.7693(5) 0.3452(6) 0.1593(7) 0.047(3) Uani 1 1 d . . . . .
H15 H 0.7702 0.3371 0.1153 0.056 Uiso 1 1 calc R U . . .
C16 C 0.8142(5) 0.3556(6) 0.2314(8) 0.055(3) Uani 1 1 d . . . . .
H16 H 0.8456 0.3534 0.2362 0.066 Uiso 1 1 calc R U . . .
C17 C 0.8149(4) 0.3692(6) 0.2966(7) 0.044(3) Uani 1 1 d . . . . .
H17 H 0.8463 0.3766 0.3458 0.053 Uiso 1 1 calc R U . . .
C18 C 0.7695(4) 0.3717(6) 0.2890(6) 0.036(3) Uani 1 1 d . . . . .
C19 C 0.5946(4) 0.5426(5) 0.2955(6) 0.043(3) Uani 1 1 d . . . . .
H19A H 0.5890 0.5798 0.2596 0.064 Uiso 1 1 calc R U . . .
H19B H 0.6285 0.5477 0.3443 0.064 Uiso 1 1 calc R U . . .
H19C H 0.5685 0.5452 0.3064 0.064 Uiso 1 1 calc R U . . .
C20 C 0.8084(4) 0.4002(7) 0.4236(5) 0.048(3) Uani 1 1 d . . . . .
H20A H 0.8341 0.3645 0.4376 0.072 Uiso 1 1 calc R U . . .
H20B H 0.8001 0.4005 0.4621 0.072 Uiso 1 1 calc R U . . .
H20C H 0.8219 0.4457 0.4230 0.072 Uiso 1 1 calc R U . . .
C21 C 0.6979(3) 0.3451(5) 0.4845(5) 0.027(2) Uani 1 1 d . . . . .
C22 C 0.6465(4) 0.3269(5) 0.4423(5) 0.030(2) Uani 1 1 d . . . . .
C23 C 0.6259(4) 0.2931(5) 0.4758(5) 0.034(2) Uani 1 1 d . . . . .
H23 H 0.5908 0.2806 0.4458 0.041 Uiso 1 1 calc R U . . .
C24 C 0.6578(4) 0.2773(5) 0.5556(6) 0.037(3) Uani 1 1 d . . . . .
H24 H 0.6444 0.2542 0.5803 0.044 Uiso 1 1 calc R U . . .
C25 C 0.7090(4) 0.2956(5) 0.5981(6) 0.035(3) Uani 1 1 d . . . . .
H25 H 0.7303 0.2845 0.6520 0.042 Uiso 1 1 calc R U . . .
C26 C 0.7298(4) 0.3297(5) 0.5637(5) 0.027(2) Uani 1 1 d . . . . .
C27 C 0.7858(4) 0.3529(5) 0.6107(5) 0.027(2) Uani 1 1 d . . . . .
H27 H 0.8039 0.3299 0.5899 0.033 Uiso 1 1 calc R U . . .
C28 C 0.6831(4) 0.0994(5) 0.2619(5) 0.035(2) Uani 1 1 d . . . . .
H28A H 0.6972 0.1080 0.2311 0.042 Uiso 1 1 calc R U . . .
H28B H 0.6473 0.0833 0.2269 0.042 Uiso 1 1 calc R U . . .
C29 C 0.7840(4) 0.4523(5) 0.6714(5) 0.037(3) Uani 1 1 d . . . . .
H29A H 0.7478 0.4497 0.6534 0.044 Uiso 1 1 calc R U . . .
H29B H 0.7964 0.5003 0.6882 0.044 Uiso 1 1 calc R U . . .
C30 C 0.8413(4) 0.4510(6) 0.6274(6) 0.038(3) Uani 1 1 d . . . . .
H30A H 0.8677 0.4421 0.6833 0.046 Uiso 1 1 calc R U . . .
H30B H 0.8496 0.4229 0.5964 0.046 Uiso 1 1 calc R U . . .
C31 C 0.8412(4) 0.5255(6) 0.6103(6) 0.047(3) Uani 1 1 d . . . . .
H31A H 0.8737 0.5380 0.6171 0.056 Uiso 1 1 calc R U . . .
H31B H 0.8376 0.5543 0.6461 0.056 Uiso 1 1 calc R U . . .
C32 C 0.8015(4) 0.5853(5) 0.4891(6) 0.037(3) Uani 1 1 d . . . . .
H32 H 0.8307 0.6143 0.5162 0.045 Uiso 1 1 calc R U . . .
C33 C 0.7258(4) 0.5503(5) 0.3569(6) 0.030(2) Uani 1 1 d . . . . .
C34 C 0.7651(4) 0.5982(6) 0.4069(6) 0.038(3) Uani 1 1 d . . . . .
C35 C 0.7718(5) 0.6585(6) 0.3754(7) 0.050(3) Uani 1 1 d . . . . .
H35 H 0.7978 0.6908 0.4087 0.060 Uiso 1 1 calc R U . . .
C36 C 0.7407(5) 0.6701(6) 0.2964(7) 0.052(3) Uani 1 1 d . . . . .
H36 H 0.7440 0.7118 0.2755 0.063 Uiso 1 1 calc R U . . .
C37 C 0.7037(4) 0.6204(6) 0.2462(6) 0.045(3) Uani 1 1 d . . . . .
H37 H 0.6825 0.6287 0.1916 0.054 Uiso 1 1 calc R U . . .
C38 C 0.6982(4) 0.5607(5) 0.2756(6) 0.036(3) Uani 1 1 d . . . . .
C39 C 0.5650(4) 0.3321(7) 0.3194(6) 0.053(3) Uani 1 1 d . . . . .
H39A H 0.5612 0.2816 0.3189 0.079 Uiso 1 1 calc R U . . .
H39B H 0.5486 0.3488 0.2659 0.079 Uiso 1 1 calc R U . . .
H39C H 0.5488 0.3538 0.3425 0.079 Uiso 1 1 calc R U . . .
C40 C 0.6352(4) 0.5158(7) 0.1492(5) 0.052(3) Uani 1 1 d . . . . .
H40A H 0.6176 0.5606 0.1348 0.078 Uiso 1 1 calc R U . . .
H40B H 0.6100 0.4783 0.1253 0.078 Uiso 1 1 calc R U . . .
H40C H 0.6574 0.5137 0.1307 0.078 Uiso 1 1 calc R U . . .
C41 C 0.6647(4) 0.2213(6) 0.2720(6) 0.036(3) Uani 1 1 d . . . . .
Cl1 Cl 0.67433(10) 0.51920(15) 0.50355(15) 0.0442(7) Uani 1 1 d . . . . .
Cl2B Cl 0.5000 0.6787(3) 0.2500 0.1002(19) Uani 1 2 d S T P . .
Cl2C Cl 0.5559(5) 0.8487(6) 0.3554(9) 0.341(7) Uani 1 1 d . . . . .
Gd1 Gd 0.66897(2) 0.39387(3) 0.31110(3) 0.02827(14) Uani 1 1 d . . . . .
N1 N 0.5028(4) 0.2519(6) 0.0968(6) 0.061(3) Uani 1 1 d . . . . .
H1A H 0.5316 0.2595 0.1443 0.073 Uiso 1 1 d R U . . .
N2 N 0.5414(4) 0.2898(5) 0.0384(5) 0.048(2) Uani 1 1 d . . . . .
N3 N 0.6321(4) 0.3257(5) 0.0585(5) 0.041(2) Uani 1 1 d . . . . .
N4 N 0.7900(3) 0.4297(4) 0.6082(4) 0.031(2) Uani 1 1 d . . . . .
N5 N 0.7976(3) 0.5375(4) 0.5286(4) 0.036(2) Uani 1 1 d . . . . .
N6 N 0.6870(3) 0.1609(4) 0.3060(4) 0.035(2) Uani 1 1 d . . . . .
N1S N 0.5592(11) 0.7996(15) 0.1952(19) 0.125(11) Uani 0.5 1 d D U P . .
N2S N 0.5746(10) 0.7512(13) 0.1808(16) 0.089(8) Uani 0.5 1 d D U P . .
N3S N 0.5908(9) 0.7042(14) 0.1672(14) 0.090(8) Uani 0.5 1 d D U P . .
O1 O 0.5901(2) 0.3641(4) 0.1932(3) 0.0330(17) Uani 1 1 d . . . . .
O2 O 0.6798(3) 0.3655(4) 0.2130(4) 0.0382(18) Uani 1 1 d . . . . .
O3 O 0.5912(2) 0.4762(3) 0.2606(3) 0.0318(16) Uani 1 1 d . . . . .
O4 O 0.7630(2) 0.3856(4) 0.3476(4) 0.0395(17) Uani 1 1 d . . . . .
O5 O 0.7150(2) 0.3813(3) 0.4480(3) 0.0280(15) Uani 1 1 d . . . . .
O6 O 0.7144(2) 0.4946(3) 0.3805(3) 0.0288(15) Uani 1 1 d . . . . .
O7 O 0.6181(2) 0.3495(4) 0.3644(3) 0.0341(17) Uani 1 1 d . . . . .
O8 O 0.6659(3) 0.5083(4) 0.2330(4) 0.0365(17) Uani 1 1 d . . . . .
O9 O 0.6384(3) 0.2218(4) 0.1973(4) 0.0400(18) Uani 1 1 d . . . . .
O10 O 0.6720(2) 0.2735(3) 0.3145(4) 0.0317(15) Uani 1 1 d . . . . .
O11A O 0.6632(8) 0.7080(13) 0.3830(12) 0.079(9) Uani 0.44(2) 1 d . U P A 1
H11C H 0.6677 0.6774 0.3582 0.119 Uiso 0.44(2) 1 d R U P A 1
H11D H 0.6852 0.7400 0.3977 0.119 Uiso 0.44(2) 1 d R U P A 1
O11B O 0.6659(8) 0.7670(12) 0.4206(11) 0.106(9) Uani 0.56(2) 1 d . U P A 2
H11F H 0.6383 0.7880 0.4054 0.127 Uiso 0.56(2) 1 d R U P A 2
H11E H 0.6611 0.7235 0.4188 0.159 Uiso 0.56(2) 1 d R U P A 2
Zn1 Zn 0.61532(5) 0.30830(6) 0.13830(6) 0.0358(3) Uani 1 1 d . . . . .
Zn2 Zn 0.73611(4) 0.47780(6) 0.49490(6) 0.0293(3) Uani 1 1 d . . . . .
Zn3 Zn 0.5201(2) 0.7883(3) 0.2426(4) 0.141(2) Uani 0.5 1 d . . P . .
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'
Cl Cl 0.1484 0.1585 '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'
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
O1 C1 C2 118.2(8) . .
O1 C1 C6 122.5(10) . .
C2 C1 C6 119.3(9) . .
C3 C2 C1 121.3(10) . .
C3 C2 O3 125.0(9) . .
C1 C2 O3 113.7(8) . .
C2 C3 C4 118.6(11) . .
C2 C3 H3 120.7 . .
C4 C3 H3 120.7 . .
C5 C4 C3 121.4(10) . .
C5 C4 H4 119.3 . .
C3 C4 H4 119.3 . .
C4 C5 C6 120.2(10) . .
C4 C5 H5 119.9 . .
C6 C5 H5 119.9 . .
C5 C6 C1 119.2(11) . .
C5 C6 C7 119.5(9) . .
C1 C6 C7 120.7(9) . .
N1 C7 N2 101.8(9) . .
N1 C7 C6 115.4(8) . .
N2 C7 C6 117.5(9) . .
N1 C7 H7 107.2 . .
N2 C7 H7 107.2 . .
C6 C7 H7 107.2 . .
N1 C8 C9 106.4(11) . .
N1 C8 H8A 110.4 . .
C9 C8 H8A 110.4 . .
N1 C8 H8B 110.4 . .
C9 C8 H8B 110.4 . .
H8A C8 H8B 108.6 . .
N2 C9 C8 102.2(11) . .
N2 C9 H9A 111.3 . .
C8 C9 H9A 111.3 . .
N2 C9 H9B 111.3 . .
C8 C9 H9B 111.3 . .
H9A C9 H9B 109.2 . .
N2 C10 C11 110.2(10) . .
N2 C10 H10A 109.6 . .
C11 C10 H10A 109.6 . .
N2 C10 H10B 109.6 . .
C11 C10 H10B 109.6 . .
H10A C10 H10B 108.1 . .
N3 C11 C10 106.2(9) . .
N3 C11 H11A 110.5 . .
C10 C11 H11A 110.5 . .
N3 C11 H11B 110.5 . .
C10 C11 H11B 110.5 . .
H11A C11 H11B 108.7 . .
N3 C12 C14 125.9(10) . .
N3 C12 H12 117.1 . .
C14 C12 H12 117.1 . .
O2 C13 C18 119.5(9) . .
O2 C13 C14 121.9(9) . .
C18 C13 C14 118.5(9) . .
C15 C14 C13 118.2(10) . .
C15 C14 C12 118.9(10) . .
C13 C14 C12 122.9(10) . .
C16 C15 C14 120.6(10) . .
C16 C15 H15 119.7 . .
C14 C15 H15 119.7 . .
C17 C16 C15 122.0(11) . .
C17 C16 H16 119.0 . .
C15 C16 H16 119.0 . .
C18 C17 C16 118.3(11) . .
C18 C17 H17 120.8 . .
C16 C17 H17 120.8 . .
C17 C18 O4 126.1(10) . .
C17 C18 C13 122.4(10) . .
O4 C18 C13 111.4(8) . .
O3 C19 H19A 109.5 . .
O3 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
O3 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
O4 C20 H20A 109.5 . .
O4 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
O4 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O5 C21 C22 118.7(8) . .
O5 C21 C26 121.3(8) . .
C22 C21 C26 119.9(9) . .
C23 C22 C21 122.1(9) . .
C23 C22 O7 124.0(9) . .
C21 C22 O7 113.8(8) . .
C22 C23 C24 118.3(10) . .
C22 C23 H23 120.8 . .
C24 C23 H23 120.8 . .
C25 C24 C23 119.9(9) . .
C25 C24 H24 120.1 . .
C23 C24 H24 120.1 . .
C24 C25 C26 121.6(9) . .
C24 C25 H25 119.2 . .
C26 C25 H25 119.2 . .
C25 C26 C21 118.2(9) . .
C25 C26 C27 122.2(8) . .
C21 C26 C27 119.6(8) . .
N6 C27 N4 102.6(7) 7_656 .
N6 C27 C26 113.0(8) 7_656 .
N4 C27 C26 111.2(8) . .
N6 C27 H27 109.9 7_656 .
N4 C27 H27 109.9 . .
C26 C27 H27 109.9 . .
N6 C28 C29 100.6(7) . 7_656
N6 C28 H28A 111.6 . .
C29 C28 H28A 111.6 7_656 .
N6 C28 H28B 111.6 . .
C29 C28 H28B 111.6 7_656 .
H28A C28 H28B 109.4 . .
N4 C29 C28 104.3(8) . 7_656
N4 C29 H29A 110.9 . .
C28 C29 H29A 110.9 7_656 .
N4 C29 H29B 110.9 . .
C28 C29 H29B 110.9 7_656 .
H29A C29 H29B 108.9 . .
C31 C30 N4 110.5(9) . .
C31 C30 H30A 109.6 . .
N4 C30 H30A 109.6 . .
C31 C30 H30B 109.6 . .
N4 C30 H30B 109.6 . .
H30A C30 H30B 108.1 . .
C30 C31 N5 107.5(9) . .
C30 C31 H31A 110.2 . .
N5 C31 H31A 110.2 . .
C30 C31 H31B 110.2 . .
N5 C31 H31B 110.2 . .
H31A C31 H31B 108.5 . .
N5 C32 C34 125.4(10) . .
N5 C32 H32 117.3 . .
C34 C32 H32 117.3 . .
O6 C33 C38 116.8(9) . .
O6 C33 C34 124.7(9) . .
C38 C33 C34 118.3(9) . .
C35 C34 C33 119.8(9) . .
C35 C34 C32 117.6(10) . .
C33 C34 C32 122.4(9) . .
C36 C35 C34 119.7(11) . .
C36 C35 H35 120.1 . .
C34 C35 H35 120.1 . .
C35 C36 C37 120.4(11) . .
C35 C36 H36 119.8 . .
C37 C36 H36 119.8 . .
C38 C37 C36 120.3(10) . .
C38 C37 H37 119.8 . .
C36 C37 H37 119.8 . .
O8 C38 C37 125.5(10) . .
O8 C38 C33 113.8(8) . .
C37 C38 C33 120.7(10) . .
O7 C39 H39A 109.5 . .
O7 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
O7 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
O8 C40 H40A 109.5 . .
O8 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
O8 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
O10 C41 O9 125.2(10) . .
O10 C41 N6 119.1(9) . .
O9 C41 N6 115.7(10) . .
Zn3 Cl2B Zn3 38.7(3) 2_655 .
Zn3 Cl2C Zn3 36.9(3) . 2_655
O10 Gd1 O2 76.6(2) . .
O10 Gd1 O6 143.4(2) . .
O2 Gd1 O6 112.7(2) . .
O10 Gd1 O5 82.8(2) . .
O2 Gd1 O5 137.6(2) . .
O6 Gd1 O5 66.6(2) . .
O10 Gd1 O1 78.0(2) . .
O2 Gd1 O1 68.5(2) . .
O6 Gd1 O1 138.6(2) . .
O5 Gd1 O1 141.9(2) . .
O10 Gd1 O7 71.4(2) . .
O2 Gd1 O7 138.3(2) . .
O6 Gd1 O7 108.9(2) . .
O5 Gd1 O7 63.5(2) . .
O1 Gd1 O7 79.2(2) . .
O10 Gd1 O3 129.4(2) . .
O2 Gd1 O3 111.8(2) . .
O6 Gd1 O3 81.7(2) . .
O5 Gd1 O3 110.0(2) . .
O1 Gd1 O3 61.8(2) . .
O7 Gd1 O3 71.9(2) . .
O10 Gd1 O4 84.8(2) . .
O2 Gd1 O4 61.7(2) . .
O6 Gd1 O4 71.0(2) . .
O5 Gd1 O4 80.0(2) . .
O1 Gd1 O4 129.8(2) . .
O7 Gd1 O4 138.1(2) . .
O3 Gd1 O4 144.5(2) . .
O10 Gd1 O8 144.9(2) . .
O2 Gd1 O8 68.5(2) . .
O6 Gd1 O8 60.0(2) . .
O5 Gd1 O8 126.5(2) . .
O1 Gd1 O8 85.4(2) . .
O7 Gd1 O8 135.5(2) . .
O3 Gd1 O8 64.0(2) . .
O4 Gd1 O8 82.5(2) . .
O10 Gd1 Zn1 62.35(15) . .
O2 Gd1 Zn1 36.10(17) . .
O6 Gd1 Zn1 144.01(14) . .
O5 Gd1 Zn1 145.09(15) . .
O1 Gd1 Zn1 36.09(15) . .
O7 Gd1 Zn1 103.74(14) . .
O3 Gd1 Zn1 94.58(13) . .
O4 Gd1 Zn1 94.42(14) . .
O8 Gd1 Zn1 86.14(14) . .
O10 Gd1 Zn2 115.74(15) . .
O2 Gd1 Zn2 139.37(17) . .
O6 Gd1 Zn2 34.89(14) . .
O5 Gd1 Zn2 33.18(15) . .
O1 Gd1 Zn2 149.33(15) . .
O7 Gd1 Zn2 79.83(14) . .
O3 Gd1 Zn2 90.40(14) . .
O4 Gd1 Zn2 80.27(14) . .
O8 Gd1 Zn2 94.16(14) . .
Zn1 Gd1 Zn2 174.58(3) . .
C7 N1 C8 106.6(10) . .
C7 N1 H1A 103.9 . .
C8 N1 H1A 105.0 . .
C7 N2 C9 106.1(10) . .
C7 N2 C10 114.3(9) . .
C9 N2 C10 113.7(9) . .
C7 N2 Zn1 112.2(6) . .
C9 N2 Zn1 108.8(7) . .
C10 N2 Zn1 101.7(7) . .
C12 N3 C11 120.1(9) . .
C12 N3 Zn1 126.0(8) . .
C11 N3 Zn1 113.5(7) . .
C27 N4 C30 111.5(8) . .
C27 N4 C29 101.4(7) . .
C30 N4 C29 110.5(8) . .
C27 N4 Zn2 115.4(6) . .
C30 N4 Zn2 103.7(6) . .
C29 N4 Zn2 114.5(6) . .
C32 N5 C31 118.7(9) . .
C32 N5 Zn2 127.7(7) . .
C31 N5 Zn2 113.5(6) . .
C41 N6 C27 124.5(8) . 7_656
C41 N6 C28 122.8(8) . .
C27 N6 C28 112.6(7) 7_656 .
N2S N1S Zn3 121(3) . .
N3S N2S N1S 179(4) . .
C1 O1 Zn1 122.6(5) . .
C1 O1 Gd1 127.1(6) . .
Zn1 O1 Gd1 100.7(3) . .
C13 O2 Zn1 123.8(6) . .
C13 O2 Gd1 128.8(6) . .
Zn1 O2 Gd1 101.9(3) . .
C2 O3 C19 116.4(7) . .
C2 O3 Gd1 118.5(5) . .
C19 O3 Gd1 123.7(5) . .
C18 O4 C20 116.9(8) . .
C18 O4 Gd1 118.4(6) . .
C20 O4 Gd1 124.5(6) . .
C21 O5 Zn2 109.2(5) . .
C21 O5 Gd1 124.1(5) . .
Zn2 O5 Gd1 107.2(3) . .
C33 O6 Zn2 124.8(6) . .
C33 O6 Gd1 130.1(6) . .
Zn2 O6 Gd1 105.1(3) . .
C22 O7 C39 115.3(7) . .
C22 O7 Gd1 117.0(5) . .
C39 O7 Gd1 126.4(5) . .
C38 O8 C40 117.1(8) . .
C38 O8 Gd1 117.4(6) . .
C40 O8 Gd1 125.3(6) . .
C41 O9 Zn1 121.6(7) . .
C41 O10 Gd1 141.3(6) . .
H11C O11A H11D 109.4 . .
H11F O11B H11E 109.4 . .
O9 Zn1 O1 102.9(3) . .
O9 Zn1 N3 118.3(3) . .
O1 Zn1 N3 137.8(3) . .
O9 Zn1 O2 97.3(3) . .
O1 Zn1 O2 80.5(3) . .
N3 Zn1 O2 85.2(3) . .
O9 Zn1 N2 106.7(3) . .
O1 Zn1 N2 93.9(3) . .
N3 Zn1 N2 83.5(4) . .
O2 Zn1 N2 156.1(3) . .
O9 Zn1 Gd1 87.94(19) . .
O1 Zn1 Gd1 43.23(17) . .
N3 Zn1 Gd1 125.2(3) . .
O2 Zn1 Gd1 41.96(18) . .
N2 Zn1 Gd1 137.2(3) . .
N5 Zn2 O5 132.7(3) . .
N5 Zn2 O6 86.1(3) . .
O5 Zn2 O6 77.8(2) . .
N5 Zn2 N4 81.8(3) . .
O5 Zn2 N4 88.4(3) . .
O6 Zn2 N4 147.5(3) . .
N5 Zn2 Cl1 119.7(3) . .
O5 Zn2 Cl1 107.64(19) . .
O6 Zn2 Cl1 107.78(19) . .
N4 Zn2 Cl1 104.4(2) . .
N5 Zn2 Gd1 120.2(2) . .
O5 Zn2 Gd1 39.66(16) . .
O6 Zn2 Gd1 40.02(17) . .
N4 Zn2 Gd1 126.6(2) . .
Cl1 Zn2 Gd1 103.68(8) . .
Zn3 Zn3 N1S 164.3(11) 2_655 .
Zn3 Zn3 Cl2B 70.67(14) 2_655 .
N1S Zn3 Cl2B 114.9(9) . .
Zn3 Zn3 Cl2C 76.4(5) 2_655 .
N1S Zn3 Cl2C 112.0(9) . .
Cl2B Zn3 Cl2C 114.0(4) . .
Zn3 Zn3 Cl2C 66.7(5) 2_655 2_655
N1S Zn3 Cl2C 97.8(10) . 2_655
Cl2B Zn3 Cl2C 109.1(4) . 2_655
Cl2C Zn3 Cl2C 107.5(7) . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.332(10) .
C1 C2 1.381(14) .
C1 C6 1.396(13) .
C2 C3 1.372(13) .
C2 O3 1.386(11) .
C3 C4 1.393(14) .
C3 H3 0.9500 .
C4 C5 1.349(16) .
C4 H4 0.9500 .
C5 C6 1.396(14) .
C5 H5 0.9500 .
C6 C7 1.528(15) .
C7 N1 1.463(13) .
C7 N2 1.492(14) .
C7 H7 1.0000 .
C8 N1 1.486(16) .
C8 C9 1.550(17) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 N2 1.497(15) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 N2 1.527(14) .
C10 C11 1.529(15) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 N3 1.447(13) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 N3 1.262(13) .
C12 C14 1.442(15) .
C12 H12 0.9500 .
C13 O2 1.309(11) .
C13 C18 1.411(13) .
C13 C14 1.420(14) .
C14 C15 1.405(14) .
C15 C16 1.378(16) .
C15 H15 0.9500 .
C16 C17 1.377(15) .
C16 H16 0.9500 .
C17 C18 1.366(14) .
C17 H17 0.9500 .
C18 O4 1.381(11) .
C19 O3 1.446(11) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 O4 1.441(11) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 O5 1.358(11) .
C21 C22 1.390(13) .
C21 C26 1.393(12) .
C22 C23 1.370(13) .
C22 O7 1.407(11) .
C23 C24 1.404(13) .
C23 H23 0.9500 .
C24 C25 1.385(13) .
C24 H24 0.9500 .
C25 C26 1.392(13) .
C25 H25 0.9500 .
C26 C27 1.534(13) .
C27 N6 1.460(11) 7_656
C27 N4 1.491(11) .
C27 H27 1.0000 .
C28 N6 1.463(12) .
C28 C29 1.539(13) 7_656
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 N4 1.503(12) .
C29 C28 1.539(13) 7_656
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.481(15) .
C30 N4 1.501(12) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 N5 1.481(12) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 N5 1.290(12) .
C32 C34 1.443(14) .
C32 H32 0.9500 .
C33 O6 1.317(10) .
C33 C38 1.412(13) .
C33 C34 1.422(14) .
C34 C35 1.412(14) .
C35 C36 1.375(15) .
C35 H35 0.9500 .
C36 C37 1.414(15) .
C36 H36 0.9500 .
C37 C38 1.363(14) .
C37 H37 0.9500 .
C38 O8 1.353(12) .
C39 O7 1.431(11) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 O8 1.447(11) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 O10 1.273(12) .
C41 O9 1.282(11) .
C41 N6 1.340(13) .
Cl1 Zn2 2.227(3) .
Cl2B Zn3 2.240(9) 2_655
Cl2B Zn3 2.240(9) .
Cl2C Zn3 2.269(15) .
Cl2C Zn3 2.401(14) 2_655
Gd1 O10 2.323(6) .
Gd1 O2 2.332(6) .
Gd1 O6 2.362(6) .
Gd1 O5 2.369(6) .
Gd1 O1 2.378(6) .
Gd1 O7 2.583(6) .
Gd1 O3 2.609(6) .
Gd1 O4 2.644(7) .
Gd1 O8 2.712(6) .
Gd1 Zn1 3.4121(13) .
Gd1 Zn2 3.5459(12) .
N1 H1A 0.9001 .
N2 Zn1 2.103(9) .
N3 Zn1 2.050(8) .
N4 Zn2 2.185(8) .
N5 Zn2 2.024(9) .
N6 C27 1.460(11) 7_656
N1S N2S 1.171(8) .
N1S Zn3 2.00(3) .
N2S N3S 1.158(8) .
O1 Zn1 2.045(6) .
O2 Zn1 2.055(7) .
O5 Zn2 2.031(6) .
O6 Zn2 2.101(6) .
O9 Zn1 1.952(7) .
O11A H11C 0.8501 .
O11A H11D 0.8500 .
O11B H11F 0.8502 .
O11B H11E 0.8501 .
Zn3 Zn3 1.483(10) 2_655
Zn3 Cl2C 2.401(14) 2_655
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O11B H11F Cl2C 0.85 2.50 3.35(3) 177.8
N1 H1A O1 0.90 2.53 3.177(12) 128.8
