#------------------------------------------------------------------------------
#$Date: 2018-10-25 02:49:44 +0300 (Thu, 25 Oct 2018) $
#$Revision: 211611 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/16/7231688.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_7231688
loop_
_publ_author_name
'Wang, Li'
'Zhang, Ruilian'
'Han, Qing-Xin'
'Xu, Cong'
'Chen, Wan-Min'
'Yang, Huan'
'Gao, Guoshu'
'Qin, Wenwu'
'Liu, Wei-Sheng'
_publ_section_title
;
 Amide-functionalized heterometallic helicate cages as highly efficient
 catalysts for CO2 conversion under mild condition
;
_journal_name_full               'Green Chemistry'
_journal_paper_doi               10.1039/C8GC02645A
_journal_year                    2018
_chemical_formula_moiety         'C102 H108 N18 Nd4 O42 Zn3, 6(C2 H3 N)'
_chemical_formula_sum            'C114 H126 N24 Nd4 O42 Zn3'
_chemical_formula_weight         3277.45
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2018-05-12
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2018-05-12 deposited with the CCDC.
2018-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   17.8928(5)
_cell_length_b                   17.8928(5)
_cell_length_c                   69.099(2)
_cell_measurement_reflns_used    3865
_cell_measurement_temperature    290.83(10)
_cell_measurement_theta_max      23.7250
_cell_measurement_theta_min      3.4900
_cell_volume                     19158.4(9)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      290.83(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -3.00  25.00   0.50   12.50    --  -17.15 -99.00  60.00   56
  2  ω     39.00  77.00   0.50   12.50    --   20.59  38.00 120.00   76
  3  ω    -47.00  20.00   0.50   12.50    --   20.59 -57.00 150.00  134
  4  ω    -16.00  54.00   0.50   12.50    --   20.59 -99.00-120.00  140
  5  ω    -22.00  41.00   0.50   12.50    --   20.59 -57.00 -90.00  126
  6  ω     -4.00  80.50   0.50   12.50    --   20.59  77.00  30.00  169
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0284225000
_diffrn_orient_matrix_UB_12      0.0077243000
_diffrn_orient_matrix_UB_13      0.0078708000
_diffrn_orient_matrix_UB_21      0.0146575000
_diffrn_orient_matrix_UB_22      0.0448168000
_diffrn_orient_matrix_UB_23      -0.0005814000
_diffrn_orient_matrix_UB_31      -0.0327569000
_diffrn_orient_matrix_UB_32      -0.0052644000
_diffrn_orient_matrix_UB_33      0.0065656000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1139
_diffrn_reflns_av_unetI/netI     0.0838
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       82
_diffrn_reflns_limit_l_min       -90
_diffrn_reflns_number            43234
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.856
_diffrn_reflns_theta_min         3.491
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.243
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_description       block
_exptl_crystal_F_000             9864
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.971
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         5402
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0439P)²+75.9280P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1245
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2954
_reflns_number_total             5402
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8gc02645a2.cif
_cod_data_source_block           l-znnd
_cod_original_cell_volume        19158.4(12)
_cod_database_code               7231688
_shelxl_version_number           2013-2
_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.
;
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C20) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3.a Rotating group:
 O6(H6A,H6B)
3.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C17(H17), C2(H2), C5(H5), N2(H2A), C4(H4), C16(H16), C13(H13), C10(H10)
3.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C20(H20A,H20B,H20C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.238
_oxdiff_exptl_absorpt_empirical_full_min 0.832
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'y+2/3, x+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'y+1/3, x+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-y+2/3, -x+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-y+1/3, -x+2/3, z+1/6'
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
Nd1 Nd 0.3333 0.6667 0.01632(2) 0.02511(14) Uani 1 3 d S T P
Nd2 Nd 0.3333 0.6667 -0.03638(2) 0.02485(14) Uani 1 3 d S T P
Zn1 Zn 0.57915(5) 0.6667 -0.0833 0.0326(2) Uani 1 2 d S T P
O4 O 0.4248(2) 0.7515(2) -0.00913(5) 0.0283(8) Uani 1 1 d . . .
O1 O 0.1907(2) 0.5281(2) 0.02406(6) 0.0415(10) Uani 1 1 d . . .
C8 C 0.6328(4) 0.6903(4) -0.03290(8) 0.0361(14) Uani 1 1 d . . .
H8A H 0.6731 0.7233 -0.0227 0.043 Uiso 1 1 calc R . .
H8B H 0.6139 0.7268 -0.0390 0.043 Uiso 1 1 calc R . .
O5 O 0.4605(2) 0.6449(2) -0.03686(5) 0.0319(9) Uani 1 1 d . . .
N3 N 0.6176(3) 0.6128(3) -0.06325(6) 0.0309(11) Uani 1 1 d . . .
C1 C 0.4955(3) 0.8295(4) -0.01161(7) 0.0279(12) Uani 1 1 d . . .
C3 C 0.6487(4) 0.9238(4) -0.00851(8) 0.0367(14) Uani 1 1 d . . .
H3 H 0.7023 0.9326 -0.0046 0.044 Uiso 1 1 calc R . .
N1 N 0.5036(3) 0.7268(3) 0.03519(8) 0.0413(13) Uani 1 1 d . . .
C7 C 0.4778(3) 0.5960(4) -0.02762(8) 0.0283(13) Uani 1 1 d . . .
C9 C 0.6783(4) 0.6634(4) -0.04791(8) 0.0353(14) Uani 1 1 d . . .
H9A H 0.7270 0.7143 -0.0534 0.042 Uiso 1 1 calc R . .
H9B H 0.6998 0.6293 -0.0417 0.042 Uiso 1 1 calc R . .
C12 C 0.7230(4) 0.8624(4) -0.08905(8) 0.0327(13) Uani 1 1 d . . .
O3 O 0.5771(3) 0.7593(3) 0.04153(7) 0.0597(14) Uani 1 1 d . . .
C17 C 0.6606(4) 0.9121(4) -0.06496(10) 0.0514(18) Uani 1 1 d . . .
H17 H 0.6149 0.9028 -0.0570 0.062 Uiso 1 1 calc R . .
C2 C 0.5767(4) 0.8437(4) -0.00587(8) 0.0366(14) Uani 1 1 d . . .
H2 H 0.5821 0.7992 -0.0003 0.044 Uiso 1 1 calc R . .
O2 O 0.4543(3) 0.7567(3) 0.03944(7) 0.0605(14) Uani 1 1 d . . .
O7 O 0.5794(3) 0.7700(2) -0.07654(7) 0.0436(11) Uani 1 1 d . . .
C5 C 0.5639(4) 0.9779(3) -0.02231(8) 0.0330(14) Uani 1 1 d . . .
H5 H 0.5598 1.0234 -0.0277 0.040 Uiso 1 1 calc R . .
N2 N 0.5589(3) 0.6153(3) -0.02461(6) 0.0340(11) Uani 1 1 d . . .
H2A H 0.5680 0.5815 -0.0174 0.041 Uiso 1 1 calc R . .
C4 C 0.6436(4) 0.9911(4) -0.01671(8) 0.0360(14) Uani 1 1 d . . .
H4 H 0.6930 1.0445 -0.0185 0.043 Uiso 1 1 calc R . .
C18 C 0.6526(4) 0.8453(4) -0.07694(9) 0.0361(14) Uani 1 1 d . . .
C6 C 0.4894(4) 0.8978(3) -0.02008(8) 0.0291(13) Uani 1 1 d . . .
C16 C 0.7357(5) 0.9921(4) -0.06486(10) 0.065(2) Uani 1 1 d . . .
H16 H 0.7395 1.0348 -0.0566 0.078 Uiso 1 1 calc R . .
O6 O 0.2402(3) 0.6811(3) -0.06139(6) 0.0478(12) Uani 1 1 d . . .
H6A H 0.2210 0.6384 -0.0693 0.072 Uiso 1 1 d GR . .
H6B H 0.2700 0.7281 -0.0677 0.072 Uiso 1 1 d GR . .
C14 C 0.8049(5) 1.0101(4) -0.07670(11) 0.064(2) Uani 1 1 d . . .
C13 C 0.7973(4) 0.9450(4) -0.08845(9) 0.0499(18) Uani 1 1 d . . .
H13 H 0.8434 0.9558 -0.0964 0.060 Uiso 1 1 calc R . .
C15 C 0.8872(6) 1.0979(5) -0.07601(14) 0.100(4) Uani 1 1 d . . .
H15A H 0.8910 1.1300 -0.0875 0.151 Uiso 1 1 calc GR . .
H15B H 0.9364 1.0899 -0.0753 0.151 Uiso 1 1 calc GR . .
H15C H 0.8861 1.1290 -0.0648 0.151 Uiso 1 1 calc GR . .
C10 C 0.5895(4) 0.5314(4) -0.06413(8) 0.0349(14) Uani 1 1 d . . .
H10 H 0.6117 0.5090 -0.0551 0.042 Uiso 1 1 calc R . .
N4 N 0.8949(12) 1.0898(11) -0.0188(3) 0.256(9) Uani 1 1 d . U .
C20 C 0.8386(11) 0.9172(10) -0.0312(3) 0.199(7) Uani 1 1 d . U .
H20A H 0.8655 0.9189 -0.0433 0.299 Uiso 1 1 calc GR . .
H20B H 0.7770 0.8848 -0.0327 0.299 Uiso 1 1 calc GR . .
H20C H 0.8560 0.8901 -0.0216 0.299 Uiso 1 1 calc GR . .
C19 C 0.8685(12) 1.0179(16) -0.0242(3) 0.206(8) Uani 1 1 d . U .
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'
Nd Nd -0.1943 3.0179 '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'
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
O4 Nd1 O4 70.73(13) . 2_665
O4 Nd1 O4 70.73(13) . 3_565
O4 Nd1 O4 70.73(13) 2_665 3_565
O4 Nd1 O1 81.41(13) . 3_565
O4 Nd1 O1 78.78(13) 2_665 3_565
O4 Nd1 O1 143.88(13) 3_565 3_565
O4 Nd1 O1 143.88(13) . .
O4 Nd1 O1 81.41(13) 2_665 .
O4 Nd1 O1 78.78(13) 3_565 .
O4 Nd1 O1 143.88(13) 2_665 2_665
O4 Nd1 O1 78.78(13) . 2_665
O4 Nd1 O1 81.41(13) 3_565 2_665
O4 Nd1 N1 105.31(14) . 2_665
O4 Nd1 N1 80.75(13) 2_665 2_665
O4 Nd1 N1 80.75(13) . .
O4 Nd1 N1 150.96(13) 3_565 2_665
O4 Nd1 N1 80.75(13) 3_565 3_565
O4 Nd1 N1 105.31(14) 2_665 3_565
O4 Nd1 N1 150.97(13) 2_665 .
O4 Nd1 N1 105.32(14) 3_565 .
O4 Nd1 N1 150.96(13) . 3_565
O4 Nd1 O2 87.93(15) 3_565 3_565
O4 Nd1 O2 87.93(15) 2_665 2_665
O4 Nd1 O2 143.85(14) . 3_565
O4 Nd1 O2 130.09(13) 3_565 .
O4 Nd1 O2 143.85(14) 2_665 .
O4 Nd1 O2 87.92(15) . .
O4 Nd1 O2 130.10(13) 2_665 3_565
O4 Nd1 O2 130.10(13) . 2_665
O4 Nd1 O2 143.86(14) 3_565 2_665
O1 Nd1 O1 115.80(7) 3_565 .
O1 Nd1 O1 115.80(7) . 2_665
O1 Nd1 O1 115.80(7) 3_565 2_665
O1 Nd1 N1 91.96(13) 3_565 .
O1 Nd1 N1 126.87(13) 2_665 2_665
O1 Nd1 N1 24.85(12) 2_665 .
O1 Nd1 N1 126.87(13) . .
O1 Nd1 N1 24.85(12) . 3_565
O1 Nd1 N1 91.96(13) 2_665 3_565
O1 Nd1 N1 24.85(12) 3_565 2_665
O1 Nd1 N1 126.87(13) 3_565 3_565
O1 Nd1 N1 91.97(13) . 2_665
N1 Nd1 N1 102.25(13) 2_665 3_565
N1 Nd1 N1 102.24(13) 2_665 .
N1 Nd1 N1 102.24(13) 3_565 .
O2 Nd1 O1 49.78(13) 3_565 .
O2 Nd1 O1 69.19(14) . 3_565
O2 Nd1 O1 69.19(14) 2_665 .
O2 Nd1 O1 127.27(16) 3_565 3_565
O2 Nd1 O1 49.77(13) . 2_665
O2 Nd1 O1 127.27(16) 2_665 2_665
O2 Nd1 O1 69.19(14) 3_565 2_665
O2 Nd1 O1 127.28(16) . .
O2 Nd1 O1 49.77(13) 2_665 3_565
O2 Nd1 N1 77.18(14) . 2_665
O2 Nd1 N1 25.07(14) . .
O2 Nd1 N1 25.07(14) 2_665 2_665
O2 Nd1 N1 77.18(14) 2_665 3_565
O2 Nd1 N1 25.07(14) 3_565 3_565
O2 Nd1 N1 107.10(16) 2_665 .
O2 Nd1 N1 107.10(16) 3_565 2_665
O2 Nd1 N1 107.11(16) . 3_565
O2 Nd1 N1 77.18(14) 3_565 .
O2 Nd1 O2 84.07(18) 2_665 3_565
O2 Nd1 O2 84.07(18) . 2_665
O2 Nd1 O2 84.07(18) . 3_565
O4 Nd2 Nd1 40.01(8) 2_665 .
O4 Nd2 Nd1 40.01(8) 3_565 .
O4 Nd2 Nd1 40.00(8) . .
O4 Nd2 O4 67.66(13) 2_665 .
O4 Nd2 O4 67.66(13) 2_665 3_565
O4 Nd2 O4 67.66(13) 3_565 .
O4 Nd2 O5 130.64(12) 3_565 2_665
O4 Nd2 O5 74.27(12) 3_565 3_565
O4 Nd2 O5 130.64(12) . 3_565
O4 Nd2 O5 69.52(12) 2_665 3_565
O4 Nd2 O5 69.52(12) 3_565 .
O4 Nd2 O5 130.64(12) 2_665 .
O4 Nd2 O5 74.27(12) . .
O4 Nd2 O5 69.52(12) . 2_665
O4 Nd2 O5 74.27(12) 2_665 2_665
O4 Nd2 O6 137.51(12) 2_665 2_665
O4 Nd2 O6 93.73(13) 3_565 2_665
O4 Nd2 O6 137.51(12) 3_565 3_565
O4 Nd2 O6 137.52(12) . .
O4 Nd2 O6 93.73(13) . 3_565
O4 Nd2 O6 141.70(13) 2_665 3_565
O4 Nd2 O6 141.70(13) . 2_665
O4 Nd2 O6 141.70(13) 3_565 .
O4 Nd2 O6 93.73(13) 2_665 .
O5 Nd2 Nd1 90.76(9) . .
O5 Nd2 Nd1 90.75(9) 3_565 .
O5 Nd2 Nd1 90.75(9) 2_665 .
O5 Nd2 O5 119.983(4) 2_665 3_565
O5 Nd2 O5 119.984(5) 3_565 .
O5 Nd2 O5 119.982(4) 2_665 .
O5 Nd2 O6 68.71(13) 2_665 .
O5 Nd2 O6 67.78(13) 3_565 .
O5 Nd2 O6 135.55(14) . .
O5 Nd2 O6 67.78(13) 2_665 3_565
O5 Nd2 O6 135.56(14) 3_565 3_565
O5 Nd2 O6 68.71(13) . 3_565
O5 Nd2 O6 135.56(14) 2_665 2_665
O5 Nd2 O6 68.71(13) 3_565 2_665
O5 Nd2 O6 67.78(13) . 2_665
O6 Nd2 Nd1 133.68(10) 3_565 .
O6 Nd2 Nd1 133.69(10) . .
O6 Nd2 Nd1 133.68(10) 2_665 .
O6 Nd2 O6 77.55(16) 3_565 2_665
O6 Nd2 O6 77.55(16) 2_665 .
O6 Nd2 O6 77.55(16) 3_565 .
N3 Zn1 N3 108.3(2) . 10_564
O7 Zn1 N3 117.55(19) 10_564 10_564
O7 Zn1 N3 95.90(17) . 10_564
O7 Zn1 N3 95.90(17) 10_564 .
O7 Zn1 N3 117.54(19) . .
O7 Zn1 O7 122.3(2) . 10_564
Nd1 O4 Nd2 98.06(12) . .
C1 O4 Nd1 138.6(3) . .
C1 O4 Nd2 122.2(3) . .
N1 O1 Nd1 95.8(3) 3_565 .
H8A C8 H8B 108.0 . .
C9 C8 H8A 109.4 . .
C9 C8 H8B 109.4 . .
N2 C8 H8A 109.4 . .
N2 C8 H8B 109.4 . .
N2 C8 C9 111.0(5) . .
C7 O5 Nd2 132.2(3) . .
C9 N3 Zn1 122.3(4) . .
C10 N3 Zn1 118.7(4) . .
C10 N3 C9 119.0(5) . .
O4 C1 C2 120.3(5) . .
O4 C1 C6 120.8(5) . .
C2 C1 C6 119.0(5) . .
C2 C3 H3 119.0 . .
C4 C3 H3 119.0 . .
C4 C3 C2 121.9(6) . .
O1 N1 Nd1 59.3(3) 2_665 .
O1 N1 O2 115.8(5) 2_665 .
O3 N1 Nd1 172.7(4) . .
O3 N1 O1 122.6(5) . 2_665
O3 N1 O2 121.6(5) . .
O2 N1 Nd1 57.0(3) . .
O5 C7 N2 121.5(5) . .
O5 C7 C6 121.8(5) . 3_565
N2 C7 C6 116.7(5) . 3_565
C8 C9 H9A 109.7 . .
C8 C9 H9B 109.7 . .
N3 C9 C8 109.7(4) . .
N3 C9 H9A 109.7 . .
N3 C9 H9B 109.7 . .
H9A C9 H9B 108.2 . .
C18 C12 C10 125.0(5) . 10_564
C13 C12 C18 118.7(5) . .
C13 C12 C10 116.3(5) . 10_564
C18 C17 H17 119.5 . .
C16 C17 H17 119.5 . .
C16 C17 C18 120.9(6) . .
C1 C2 H2 120.2 . .
C3 C2 C1 119.7(6) . .
C3 C2 H2 120.2 . .
N1 O2 Nd1 98.0(3) . .
C18 O7 Zn1 120.2(4) . .
C4 C5 H5 119.3 . .
C4 C5 C6 121.4(5) . .
C6 C5 H5 119.3 . .
C8 N2 H2A 118.3 . .
C7 N2 C8 123.4(5) . .
C7 N2 H2A 118.3 . .
C3 C4 C5 118.8(5) . .
C3 C4 H4 120.6 . .
C5 C4 H4 120.6 . .
C17 C18 C12 117.8(5) . .
O7 C18 C12 123.5(5) . .
O7 C18 C17 118.8(5) . .
C1 C6 C7 119.5(5) . 2_665
C5 C6 C1 119.2(5) . .
C5 C6 C7 121.2(5) . 2_665
C17 C16 H16 119.0 . .
C14 C16 C17 122.1(7) . .
C14 C16 H16 119.0 . .
Nd2 O6 H6A 109.8 . .
Nd2 O6 H6B 109.4 . .
H6A O6 H6B 109.3 . .
C16 C14 C15 120.9(7) . .
C13 C14 C16 117.1(6) . .
C13 C14 C15 121.9(7) . .
C12 C13 H13 118.3 . .
C14 C13 C12 123.4(6) . .
C14 C13 H13 118.3 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N3 C10 C12 126.9(5) . 10_564
N3 C10 H10 116.6 . .
C12 C10 H10 116.6 10_564 .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
N4 C19 C20 176(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O4 2.364(4) .
Nd1 O4 2.364(3) 2_665
Nd1 O4 2.364(3) 3_565
Nd1 O1 2.573(4) 3_565
Nd1 O1 2.573(4) .
Nd1 O1 2.573(4) 2_665
Nd1 N1 2.976(5) 2_665
Nd1 N1 2.976(5) 3_565
Nd1 N1 2.976(5) .
Nd1 O2 2.520(4) 3_565
Nd1 O2 2.519(4) .
Nd1 O2 2.520(4) 2_665
Nd2 O4 2.458(4) 3_565
Nd2 O4 2.458(4) .
Nd2 O4 2.458(4) 2_665
Nd2 O5 2.494(4) .
Nd2 O5 2.494(3) 2_665
Nd2 O5 2.494(3) 3_565
Nd2 O6 2.502(4) .
Nd2 O6 2.501(4) 3_565
Nd2 O6 2.501(4) 2_665
Zn1 N3 1.998(5) 10_564
Zn1 N3 1.998(5) .
Zn1 O7 1.905(4) 10_564
Zn1 O7 1.905(4) .
O4 C1 1.346(6) .
O1 N1 1.257(6) 3_565
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C8 C9 1.537(8) .
C8 N2 1.450(7) .
O5 C7 1.239(6) .
N3 C9 1.463(7) .
N3 C10 1.284(7) .
C1 C2 1.402(7) .
C1 C6 1.408(7) .
C3 H3 0.9300 .
C3 C2 1.379(8) .
C3 C4 1.374(8) .
N1 O1 1.257(6) 2_665
N1 O3 1.223(6) .
N1 O2 1.273(6) .
C7 N2 1.330(6) .
C7 C6 1.500(8) 3_565
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C12 C18 1.413(8) .
C12 C13 1.410(8) .
C12 C10 1.440(8) 10_564
C17 H17 0.9300 .
C17 C18 1.401(8) .
C17 C16 1.390(9) .
C2 H2 0.9300 .
O7 C18 1.330(7) .
C5 H5 0.9300 .
C5 C4 1.379(8) .
C5 C6 1.395(7) .
N2 H2A 0.8600 .
C4 H4 0.9300 .
C6 C7 1.500(8) 2_665
C16 H16 0.9300 .
C16 C14 1.381(10) .
O6 H6A 0.8570 .
O6 H6B 0.8558 .
C14 C13 1.370(9) .
C14 C15 1.525(9) .
C13 H13 0.9300 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C10 C12 1.440(8) 10_564
C10 H10 0.9300 .
N4 C19 1.19(2) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C20 C19 1.67(2) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Nd1 O4 C1 C2 74.8(7) . .
Nd1 O4 C1 C6 -105.7(5) . .
Nd2 O4 C1 C2 -120.4(5) . .
Nd2 O4 C1 C6 59.2(6) . .
Nd2 O5 C7 N2 -154.4(4) . .
Nd2 O5 C7 C6 28.4(7) . 3_565
Zn1 N3 C9 C8 73.5(5) . .
Zn1 N3 C10 C12 -4.4(8) . 10_564
Zn1 O7 C18 C12 26.8(8) . .
Zn1 O7 C18 C17 -154.0(5) . .
O4 C1 C2 C3 179.9(5) . .
O4 C1 C6 C7 -4.1(7) . 2_665
O4 C1 C6 C5 179.6(5) . .
O1 N1 O2 Nd1 -8.0(6) 2_665 .
O5 C7 N2 C8 -4.7(8) . .
C9 C8 N2 C7 -112.4(6) . .
C9 N3 C10 C12 177.3(5) . 10_564
O3 N1 O2 Nd1 171.5(5) . .
C17 C16 C14 C13 -1.1(12) . .
C17 C16 C14 C15 -178.9(8) . .
C2 C1 C6 C7 175.5(5) . 2_665
C2 C1 C6 C5 -0.8(8) . .
C2 C3 C4 C5 0.5(9) . .
N2 C8 C9 N3 58.6(6) . .
C4 C3 C2 C1 -0.2(9) . .
C4 C5 C6 C1 1.2(8) . .
C4 C5 C6 C7 -175.1(5) . 2_665
C18 C12 C13 C14 -0.1(10) . .
C18 C17 C16 C14 1.2(12) . .
C6 C1 C2 C3 0.3(8) . .
C6 C7 N2 C8 172.6(5) 3_565 .
C6 C5 C4 C3 -1.0(8) . .
C16 C17 C18 C12 -0.7(10) . .
C16 C17 C18 O7 -180.0(6) . .
C16 C14 C13 C12 0.5(12) . .
C13 C12 C18 C17 0.2(9) . .
C13 C12 C18 O7 179.4(6) . .
C15 C14 C13 C12 178.3(8) . .
C10 N3 C9 C8 -108.2(6) . .
C10 C12 C18 C17 -178.5(6) 10_564 .
C10 C12 C18 O7 0.7(10) 10_564 .
C10 C12 C13 C14 178.7(7) 10_564 .
