#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:06:53 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179557 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/26/4502662.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_4502662
loop_
_publ_author_name
'Lipstman, Sophia'
'Goldberg, Israel'
_publ_section_title
;
 Porphyrin Framework Solids. Hybrid Supramolecular Assembly Modes of
 Tetrapyridylporphyrin and Aqua Nitrates of Lanthanoid Ions
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1823
_journal_paper_doi               10.1021/cg901505m
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C40 H30 Gd N11 O11, C6 H4 Cl2'
_chemical_formula_sum            'C46 H34 Cl2 Gd N11 O11'
_chemical_formula_weight         1144.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.5503(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.8400(3)
_cell_length_b                   30.6950(9)
_cell_length_c                   30.1003(8)
_cell_measurement_reflns_used    11145
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      1.76
_cell_volume                     11623.0(5)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        'Denzo & Scalepack'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. φ & ω scans'
_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  0.0670
_diffrn_reflns_av_sigmaI/netI    0.0827
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            40159
_diffrn_reflns_theta_full        27.90
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         1.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.293
_exptl_absorpt_correction_T_max  0.9382
_exptl_absorpt_correction_T_min  0.7382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             4584
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.938
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         14000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0654P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1225
_reflns_number_gt                10134
_reflns_number_total             14000
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901505m_si_001.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4502662
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2837(5) 0.02205(14) 0.19461(15) 0.0437(14) Uani 1 1 d . . .
H1 H 0.2998 0.0405 0.2204 0.052 Uiso 1 1 calc R . .
C2 C 0.2545(4) 0.03572(13) 0.14800(14) 0.0307(11) Uani 1 1 d . . .
C3 C 0.2482(4) 0.07894(12) 0.13321(14) 0.0265(10) Uani 1 1 d . . .
C4 C 0.2236(4) 0.09311(12) 0.08789(13) 0.0259(10) Uani 1 1 d . . .
C5 C 0.2323(4) 0.13711(12) 0.07269(14) 0.0272(10) Uani 1 1 d . . .
H5 H 0.2550 0.1617 0.0913 0.033 Uiso 1 1 calc R . .
C6 C 0.2021(3) 0.13699(13) 0.02721(14) 0.0262(10) Uani 1 1 d . . .
H6 H 0.2012 0.1614 0.0078 0.031 Uiso 1 1 calc R . .
C7 C 0.1714(4) 0.09319(13) 0.01335(14) 0.0281(10) Uani 1 1 d . . .
C8 C 0.1298(4) 0.07923(13) -0.03067(13) 0.0281(10) Uani 1 1 d . . .
C9 C 0.1043(4) 0.03645(13) -0.04426(14) 0.0305(11) Uani 1 1 d . . .
C10 C 0.0535(4) 0.02214(14) -0.08911(14) 0.0366(12) Uani 1 1 d . . .
H10 H 0.0252 0.0404 -0.1141 0.044 Uiso 1 1 calc R . .
N11 N 0.2377(5) 0.0000 0.12130(16) 0.0319(13) Uani 1 2 d S . .
H11 H 0.2189 0.0000 0.0915 0.038 Uiso 0.50 2 calc SPR . .
N12 N 0.1885(3) 0.06692(11) 0.05139(11) 0.0284(9) Uani 1 1 d . . .
H12 H 0.1786 0.0386 0.0519 0.034 Uiso 0.50 1 calc PR . .
N13 N 0.1311(4) 0.0000 -0.01740(16) 0.0317(13) Uani 1 2 d S . .
H13 H 0.1601 0.0000 0.0117 0.038 Uiso 0.50 2 calc SPR . .
C14 C 0.2667(4) 0.11463(12) 0.16795(13) 0.0248(10) Uani 1 1 d . . .
C15 C 0.1820(4) 0.13316(12) 0.18222(14) 0.0272(10) Uani 1 1 d . . .
H15 H 0.1126 0.1217 0.1719 0.033 Uiso 1 1 calc R . .
C16 C 0.1966(3) 0.16837(12) 0.21150(14) 0.0247(9) Uani 1 1 d . . .
H16 H 0.1365 0.1802 0.2212 0.030 Uiso 1 1 calc R . .
N17 N 0.2916(3) 0.18635(10) 0.22675(10) 0.0188(7) Uani 1 1 d . . .
C18 C 0.3750(4) 0.16706(13) 0.21399(15) 0.0300(10) Uani 1 1 d . . .
H18 H 0.4439 0.1786 0.2253 0.036 Uiso 1 1 calc R . .
C19 C 0.3662(4) 0.13156(13) 0.18542(16) 0.0321(11) Uani 1 1 d . . .
H19 H 0.4279 0.1189 0.1778 0.038 Uiso 1 1 calc R . .
C20 C 0.1137(4) 0.11251(13) -0.06752(13) 0.0285(10) Uani 1 1 d . . .
C21 C 0.1727(4) 0.11011(15) -0.10134(16) 0.0422(13) Uani 1 1 d . . .
H21 H 0.2215 0.0869 -0.1018 0.051 Uiso 1 1 calc R . .
C22 C 0.1590(4) 0.14236(15) -0.13471(16) 0.0398(12) Uani 1 1 d . . .
H22 H 0.2020 0.1413 -0.1570 0.048 Uiso 1 1 calc R . .
N23 N 0.0888(3) 0.17452(11) -0.13688(12) 0.0295(8) Uani 1 1 d . . .
C24 C 0.0316(3) 0.17605(15) -0.10442(15) 0.0305(10) Uani 1 1 d . . .
H24 H -0.0190 0.1988 -0.1053 0.037 Uiso 1 1 calc R . .
C25 C 0.0428(3) 0.14604(13) -0.06978(14) 0.0261(10) Uani 1 1 d . . .
H25 H 0.0009 0.1487 -0.0472 0.031 Uiso 1 1 calc R . .
C26 C 0.5020(3) 0.47816(13) 0.34150(14) 0.0289(10) Uani 1 1 d . . .
H26 H 0.4563 0.4600 0.3206 0.035 Uiso 1 1 calc R . .
C27 C 0.5836(3) 0.46361(12) 0.37881(13) 0.0215(9) Uani 1 1 d . . .
C28 C 0.6085(3) 0.42040(12) 0.39142(13) 0.0220(9) Uani 1 1 d . . .
C29 C 0.6825(3) 0.40639(12) 0.42968(13) 0.0187(8) Uani 1 1 d . . .
C30 C 0.7039(3) 0.36169(12) 0.44242(14) 0.0255(10) Uani 1 1 d . . .
H30 H 0.6739 0.3367 0.4260 0.031 Uiso 1 1 calc R . .
C31 C 0.7747(3) 0.36185(13) 0.48212(14) 0.0255(10) Uani 1 1 d . . .
H31 H 0.8034 0.3370 0.4991 0.031 Uiso 1 1 calc R . .
C32 C 0.7988(3) 0.40693(12) 0.49403(13) 0.0193(8) Uani 1 1 d . . .
C33 C 0.8711(3) 0.42066(12) 0.53252(13) 0.0197(9) Uani 1 1 d . . .
C34 C 0.8999(3) 0.46346(12) 0.54385(13) 0.0215(9) Uani 1 1 d . . .
C35 C 0.9700(4) 0.47749(13) 0.58475(15) 0.0350(11) Uani 1 1 d . . .
H35 H 1.0092 0.4592 0.6076 0.042 Uiso 1 1 calc R . .
N36 N 0.6318(4) 0.5000 0.40031(15) 0.0183(10) Uani 1 2 d S . .
H36 H 0.6847 0.5000 0.4239 0.022 Uiso 0.50 2 calc SPR . .
N37 N 0.7424(2) 0.43377(10) 0.46127(10) 0.0182(7) Uani 1 1 d . . .
H37 H 0.7442 0.4624 0.4606 0.022 Uiso 0.50 1 calc PR . .
N38 N 0.8604(4) 0.5000 0.51959(15) 0.0195(10) Uani 1 2 d S . .
H38 H 0.8170 0.5000 0.4929 0.023 Uiso 0.50 2 calc SPR . .
C39 C 0.5454(3) 0.38602(11) 0.36259(13) 0.0195(8) Uani 1 1 d . . .
C40 C 0.4790(3) 0.35803(12) 0.38002(13) 0.0235(9) Uani 1 1 d . . .
H40 H 0.4744 0.3597 0.4111 0.028 Uiso 1 1 calc R . .
C41 C 0.4198(3) 0.32769(13) 0.35205(14) 0.0242(9) Uani 1 1 d . . .
H41 H 0.3747 0.3090 0.3648 0.029 Uiso 1 1 calc R . .
N42 N 0.4217(3) 0.32285(10) 0.30778(11) 0.0192(7) Uani 1 1 d . . .
C43 C 0.4870(3) 0.34958(12) 0.29143(13) 0.0212(9) Uani 1 1 d . . .
H43 H 0.4914 0.3468 0.2604 0.025 Uiso 1 1 calc R . .
C44 C 0.5486(3) 0.38115(12) 0.31710(13) 0.0223(9) Uani 1 1 d . . .
H44 H 0.5931 0.3995 0.3035 0.027 Uiso 1 1 calc R . .
C45 C 0.9145(3) 0.38655(12) 0.56690(13) 0.0205(9) Uani 1 1 d . . .
C46 C 1.0211(4) 0.37586(15) 0.57862(17) 0.0385(12) Uani 1 1 d . . .
H46 H 1.0713 0.3900 0.5642 0.046 Uiso 1 1 calc R . .
C47 C 1.0538(4) 0.34487(16) 0.61095(17) 0.0426(13) Uani 1 1 d . . .
H47 H 1.1273 0.3377 0.6174 0.051 Uiso 1 1 calc R . .
N48 N 0.9919(3) 0.32425(12) 0.63382(12) 0.0319(9) Uani 1 1 d . . .
C49 C 0.8876(4) 0.33277(15) 0.62121(15) 0.0367(11) Uani 1 1 d . . .
H49 H 0.8397 0.3170 0.6354 0.044 Uiso 1 1 calc R . .
C50 C 0.8463(4) 0.36322(15) 0.58877(16) 0.0351(11) Uani 1 1 d . . .
H50 H 0.7719 0.3683 0.5814 0.042 Uiso 1 1 calc R . .
Gd Gd 0.304441(14) 0.265500(5) 0.257079(6) 0.01324(7) Uani 1 1 d . . .
O51 O 0.4652(2) 0.22942(7) 0.29211(9) 0.0182(6) Uani 1 1 d . . .
H51A H 0.4800 0.2120 0.3166 0.027 Uiso 1 1 d R . .
H51B H 0.5266 0.2433 0.2916 0.027 Uiso 1 1 d R . .
O52 O 0.4358(2) 0.27854(8) 0.21401(9) 0.0188(6) Uani 1 1 d . . .
H52A H 0.4959 0.2637 0.2133 0.028 Uiso 1 1 d R . .
H52B H 0.4278 0.2945 0.1887 0.028 Uiso 1 1 d R . .
N53 N 0.1966(3) 0.34842(11) 0.25652(12) 0.0258(8) Uani 1 1 d . . .
O54 O 0.2569(2) 0.34019(8) 0.22887(9) 0.0205(6) Uani 1 1 d . . .
O55 O 0.1919(2) 0.31944(8) 0.28618(9) 0.0216(6) Uani 1 1 d . . .
O56 O 0.1444(3) 0.38211(10) 0.25398(12) 0.0459(9) Uani 1 1 d . . .
N57 N 0.1380(3) 0.26893(10) 0.16988(11) 0.0220(8) Uani 1 1 d . . .
O58 O 0.1180(2) 0.26714(8) 0.21030(9) 0.0208(6) Uani 1 1 d . . .
O59 O 0.2349(2) 0.26556(8) 0.16799(10) 0.0249(6) Uani 1 1 d . . .
O60 O 0.0667(2) 0.27346(10) 0.13641(10) 0.0362(8) Uani 1 1 d . . .
N61 N 0.2093(3) 0.22841(9) 0.33151(11) 0.0180(7) Uani 1 1 d . . .
O62 O 0.1583(2) 0.22761(8) 0.29041(9) 0.0194(6) Uani 1 1 d . . .
O63 O 0.3036(2) 0.24174(9) 0.33750(9) 0.0227(6) Uani 1 1 d . . .
O64 O 0.1681(2) 0.21738(10) 0.36327(10) 0.0304(7) Uani 1 1 d . . .
Cl1 Cl 1.02115(15) 0.05121(5) 0.21443(5) 0.0699(5) Uani 1 1 d . . .
C65 C 0.9081(5) 0.02315(16) 0.21491(16) 0.0524(16) Uani 1 1 d . . .
C66 C 0.8132(6) 0.04511(18) 0.2152(2) 0.0657(19) Uani 1 1 d . . .
H66 H 0.8131 0.0761 0.2156 0.079 Uiso 1 1 calc R . .
C67 C 0.7182(7) 0.02279(19) 0.2150(2) 0.084(2) Uani 1 1 d . . .
H67 H 0.6542 0.0384 0.2149 0.101 Uiso 1 1 calc R . .
Cl2 Cl 0.3013(3) -0.05169(16) 0.31895(14) 0.0448(9) Uani 0.50 1 d P A 1
Cl3 Cl 0.5225(4) -0.04526(13) 0.29059(17) 0.0591(13) Uani 0.50 1 d P B 1
C68 C 0.3547(4) 0.0000 0.31066(18) 0.0270(14) Uani 1 2 d SG . 2
C69 C 0.4542(4) 0.00013(15) 0.29919(19) 0.0312(15) Uani 1 2 d SG . 2
C70 C 0.4989(5) 0.0419(2) 0.2936(3) 0.045(6) Uani 0.50 1 d PG . 2
H70 H 0.5668 0.0438 0.2857 0.054 Uiso 0.50 1 calc PR . 2
C71 C 0.4442(6) 0.07987(14) 0.2994(2) 0.038(2) Uani 0.50 1 d PG . 2
H71 H 0.4747 0.1075 0.2956 0.046 Uiso 0.50 1 calc PR . 2
C72 C 0.3447(6) 0.077471(14) 0.3109(2) 0.035(2) Uani 0.50 1 d PG . 2
H72 H 0.3073 0.1034 0.3149 0.043 Uiso 0.50 1 calc PR . 2
C73 C 0.3000(4) 0.03711(8) 0.3165(3) 0.027(4) Uani 0.50 1 d PG . 2
H73 H 0.2320 0.0353 0.3244 0.032 Uiso 0.50 1 calc PR . 2
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'
Gd Gd -0.1653 3.9035 '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'
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
C1 C1 C2 106.9(2) 6 .
C1 C1 H1 126.5 6 .
C2 C1 H1 126.5 . .
N11 C2 C3 126.1(4) . .
N11 C2 C1 108.8(4) . .
C3 C2 C1 125.1(4) . .
C2 C3 C4 126.2(4) . .
C2 C3 C14 118.7(4) . .
C4 C3 C14 115.1(3) . .
N12 C4 C3 125.0(4) . .
N12 C4 C5 109.4(4) . .
C3 C4 C5 125.6(4) . .
C6 C5 C4 107.2(4) . .
C6 C5 H5 126.4 . .
C4 C5 H5 126.4 . .
C5 C6 C7 107.7(4) . .
C5 C6 H6 126.2 . .
C7 C6 H6 126.2 . .
N12 C7 C8 125.1(4) . .
N12 C7 C6 108.4(4) . .
C8 C7 C6 126.4(4) . .
C9 C8 C7 126.2(4) . .
C9 C8 C20 115.9(4) . .
C7 C8 C20 117.8(4) . .
N13 C9 C8 125.0(4) . .
N13 C9 C10 108.2(4) . .
C8 C9 C10 126.6(4) . .
C10 C10 C9 107.7(2) 6 .
C10 C10 H10 126.2 6 .
C9 C10 H10 126.2 . .
C2 N11 C2 108.5(5) . 6
C2 N11 H11 125.7 . .
C2 N11 H11 125.7 6 .
C4 N12 C7 107.2(3) . .
C4 N12 H12 126.4 . .
C7 N12 H12 126.4 . .
C9 N13 C9 108.0(5) . 6
C9 N13 H13 126.0 . .
C9 N13 H13 126.0 6 .
C15 C14 C19 117.1(4) . .
C15 C14 C3 119.8(4) . .
C19 C14 C3 123.0(4) . .
C14 C15 C16 120.6(4) . .
C14 C15 H15 119.7 . .
C16 C15 H15 119.7 . .
N17 C16 C15 122.7(4) . .
N17 C16 H16 118.6 . .
C15 C16 H16 118.6 . .
C16 N17 C18 116.4(3) . .
C16 N17 Gd 119.9(2) . .
C18 N17 Gd 121.1(3) . .
N17 C18 C19 123.8(4) . .
N17 C18 H18 118.1 . .
C19 C18 H18 118.1 . .
C18 C19 C14 119.2(4) . .
C18 C19 H19 120.4 . .
C14 C19 H19 120.4 . .
C25 C20 C21 117.3(4) . .
C25 C20 C8 123.0(4) . .
C21 C20 C8 119.6(4) . .
C20 C21 C22 118.8(4) . .
C20 C21 H21 120.6 . .
C22 C21 H21 120.6 . .
N23 C22 C21 123.3(4) . .
N23 C22 H22 118.4 . .
C21 C22 H22 118.4 . .
C22 N23 C24 117.2(4) . .
N23 C24 C25 122.7(4) . .
N23 C24 H24 118.6 . .
C25 C24 H24 118.6 . .
C24 C25 C20 120.6(4) . .
C24 C25 H25 119.7 . .
C20 C25 H25 119.7 . .
C26 C26 C27 108.0(2) 6_565 .
C26 C26 H26 126.0 6_565 .
C27 C26 H26 126.0 . .
N36 C27 C28 125.8(4) . .
N36 C27 C26 107.6(3) . .
C28 C27 C26 126.5(4) . .
C27 C28 C29 126.4(4) . .
C27 C28 C39 116.3(3) . .
C29 C28 C39 117.3(3) . .
N37 C29 C28 124.7(3) . .
N37 C29 C30 110.3(3) . .
C28 C29 C30 124.9(4) . .
C31 C30 C29 107.0(3) . .
C31 C30 H30 126.5 . .
C29 C30 H30 126.5 . .
C30 C31 C32 107.2(4) . .
C30 C31 H31 126.4 . .
C32 C31 H31 126.4 . .
N37 C32 C33 125.5(3) . .
N37 C32 C31 109.9(3) . .
C33 C32 C31 124.6(4) . .
C34 C33 C32 126.1(4) . .
C34 C33 C45 116.6(3) . .
C32 C33 C45 117.1(3) . .
N38 C34 C33 126.0(4) . .
N38 C34 C35 108.1(3) . .
C33 C34 C35 125.7(4) . .
C35 C35 C34 107.4(2) 6_565 .
C35 C35 H35 126.3 6_565 .
C34 C35 H35 126.3 . .
C27 N36 C27 108.7(5) . 6_565
C27 N36 H36 125.6 . .
C27 N36 H36 125.6 6_565 .
C32 N37 C29 105.6(3) . .
C32 N37 H37 127.2 . .
C29 N37 H37 127.2 . .
C34 N38 C34 108.9(4) 6_565 .
C34 N38 H38 125.5 6_565 .
C34 N38 H38 125.5 . .
C40 C39 C44 116.7(3) . .
C40 C39 C28 121.4(3) . .
C44 C39 C28 121.9(3) . .
C41 C40 C39 119.6(4) . .
C41 C40 H40 120.2 . .
C39 C40 H40 120.2 . .
N42 C41 C40 124.2(4) . .
N42 C41 H41 117.9 . .
C40 C41 H41 117.9 . .
C43 N42 C41 115.7(3) . .
C43 N42 Gd 122.1(2) . .
C41 N42 Gd 122.2(2) . .
N42 C43 C44 123.7(4) . .
N42 C43 H43 118.1 . .
C44 C43 H43 118.1 . .
C43 C44 C39 120.0(4) . .
C43 C44 H44 120.0 . .
C39 C44 H44 120.0 . .
C46 C45 C50 116.2(4) . .
C46 C45 C33 123.6(4) . .
C50 C45 C33 120.2(4) . .
C47 C46 C45 119.7(4) . .
C47 C46 H46 120.2 . .
C45 C46 H46 120.2 . .
N48 C47 C46 125.2(4) . .
N48 C47 H47 117.4 . .
C46 C47 H47 117.4 . .
C47 N48 C49 115.6(4) . .
N48 C49 C50 123.5(4) . .
N48 C49 H49 118.2 . .
C50 C49 H49 118.2 . .
C49 C50 C45 119.6(4) . .
C49 C50 H50 120.2 . .
C45 C50 H50 120.2 . .
O52 Gd O51 70.86(9) . .
O52 Gd O55 127.93(8) . .
O51 Gd O55 131.91(9) . .
O52 Gd O54 78.98(9) . .
O51 Gd O54 135.29(8) . .
O55 Gd O54 51.69(8) . .
O52 Gd O58 113.13(9) . .
O51 Gd O58 153.30(8) . .
O55 Gd O58 68.14(9) . .
O54 Gd O58 69.47(8) . .
O52 Gd O63 135.66(9) . .
O51 Gd O63 67.26(9) . .
O55 Gd O63 74.88(9) . .
O54 Gd O63 123.13(9) . .
O58 Gd O63 110.77(8) . .
O52 Gd O62 161.40(8) . .
O51 Gd O62 104.52(8) . .
O55 Gd O62 68.96(8) . .
O54 Gd O62 113.73(8) . .
O58 Gd O62 62.78(8) . .
O63 Gd O62 49.79(8) . .
O52 Gd N17 88.13(9) . .
O51 Gd N17 73.10(9) . .
O55 Gd N17 138.90(9) . .
O54 Gd N17 138.89(10) . .
O58 Gd N17 80.55(9) . .
O63 Gd N17 93.14(9) . .
O62 Gd N17 73.37(9) . .
O52 Gd N42 79.29(9) . .
O51 Gd N42 73.03(9) . .
O55 Gd N42 69.49(9) . .
O54 Gd N42 69.46(9) . .
O58 Gd N42 133.36(9) . .
O63 Gd N42 75.32(9) . .
O62 Gd N42 117.26(9) . .
N17 Gd N42 146.08(10) . .
O52 Gd O59 64.98(8) . .
O51 Gd O59 122.15(9) . .
O55 Gd O59 104.81(9) . .
O54 Gd O59 69.08(8) . .
O58 Gd O59 49.13(8) . .
O63 Gd O59 154.53(8) . .
O62 Gd O59 105.67(8) . .
N17 Gd O59 70.08(9) . .
N42 Gd O59 129.10(9) . .
O52 Gd N53 103.97(9) . .
O51 Gd N53 141.13(9) . .
O55 Gd N53 25.86(9) . .
O54 Gd N53 25.88(9) . .
O58 Gd N53 65.17(9) . .
O63 Gd N53 99.51(10) . .
O62 Gd N53 90.82(9) . .
N17 Gd N53 145.70(10) . .
N42 Gd N53 68.21(10) . .
O59 Gd N53 85.97(9) . .
Gd O51 H51A 131.2 . .
Gd O51 H51B 117.1 . .
H51A O51 H51B 104.7 . .
Gd O52 H52A 129.6 . .
Gd O52 H52B 126.0 . .
H52A O52 H52B 102.2 . .
O56 N53 O55 122.2(3) . .
O56 N53 O54 121.6(3) . .
O55 N53 O54 116.2(3) . .
O56 N53 Gd 175.0(3) . .
O55 N53 Gd 58.01(17) . .
O54 N53 Gd 58.37(17) . .
N53 O54 Gd 95.7(2) . .
N53 O55 Gd 96.1(2) . .
O60 N57 O59 123.6(3) . .
O60 N57 O58 121.4(3) . .
O59 N57 O58 115.0(3) . .
N57 O58 Gd 100.4(2) . .
N57 O59 Gd 95.2(2) . .
O64 N61 O63 122.1(3) . .
O64 N61 O62 122.0(3) . .
O63 N61 O62 115.9(3) . .
N61 O62 Gd 95.5(2) . .
N61 O63 Gd 98.3(2) . .
C66 C65 C65 118.9(3) . 6
C66 C65 Cl1 120.4(4) . .
C65 C65 Cl1 120.6(2) 6 .
C67 C66 C65 121.7(5) . .
C67 C66 H66 119.1 . .
C65 C66 H66 119.1 . .
C66 C67 C67 119.3(4) . 6
C66 C67 H67 120.3 . .
C67 C67 H67 120.3 6 .
C73 C68 C69 123.79(12) 6 .
C73 C68 C73 112.73(12) 6 .
C69 C68 C73 123.5 . .
C68 C69 C70 116.3 . .
C68 C69 C70 115.9(2) . 6
C70 C69 C70 127.8(2) . 6
C71 C70 C69 120.8 . .
C71 C70 H70 119.6 . .
C69 C70 H70 119.6 . .
C72 C71 C70 120.0 . .
C72 C71 H71 120.0 . .
C70 C71 H71 120.0 . .
C73 C72 C71 120.0 . .
C73 C72 H72 120.0 . .
C71 C72 H72 120.0 . .
C72 C73 C68 119.4 . .
C72 C73 H73 120.3 . .
C68 C73 H73 120.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C1 1.354(9) 6
C1 C2 1.440(6) .
C1 H1 0.9500 .
C2 N11 1.351(5) .
C2 C3 1.397(6) .
C3 C4 1.406(6) .
C3 C14 1.500(5) .
C4 N12 1.363(5) .
C4 C5 1.437(5) .
C5 C6 1.346(6) .
C5 H5 0.9500 .
C6 C7 1.439(6) .
C6 H6 0.9500 .
C7 N12 1.382(5) .
C7 C8 1.393(6) .
C8 C9 1.395(6) .
C8 C20 1.491(6) .
C9 N13 1.383(5) .
C9 C10 1.445(6) .
C10 C10 1.359(8) 6
C10 H10 0.9500 .
N11 C2 1.351(5) 6
N11 H11 0.8800 .
N12 H12 0.8800 .
N13 C9 1.383(5) 6
N13 H13 0.8800 .
C14 C15 1.370(6) .
C14 C19 1.383(6) .
C15 C16 1.383(6) .
C15 H15 0.9500 .
C16 N17 1.334(5) .
C16 H16 0.9500 .
N17 C18 1.344(5) .
N17 Gd 2.589(3) .
C18 C19 1.379(6) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 C25 1.366(6) .
C20 C21 1.387(6) .
C21 C22 1.396(6) .
C21 H21 0.9500 .
C22 N23 1.330(6) .
C22 H22 0.9500 .
N23 C24 1.336(5) .
C24 C25 1.377(6) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 C26 1.341(8) 6_565
C26 C27 1.445(5) .
C26 H26 0.9500 .
C27 N36 1.374(5) .
C27 C28 1.399(5) .
C28 C29 1.405(5) .
C28 C39 1.497(5) .
C29 N37 1.382(5) .
C29 C30 1.436(5) .
C30 C31 1.349(6) .
C30 H30 0.9500 .
C31 C32 1.447(5) .
C31 H31 0.9500 .
C32 N37 1.374(5) .
C32 C33 1.397(5) .
C33 C34 1.389(5) .
C33 C45 1.499(5) .
C34 N38 1.378(5) .
C34 C35 1.438(5) .
C35 C35 1.382(8) 6_565
C35 H35 0.9500 .
N36 C27 1.374(5) 6_565
N36 H36 0.8800 .
N37 H37 0.8800 .
N38 C34 1.378(5) 6_565
N38 H38 0.8800 .
C39 C40 1.385(5) .
C39 C44 1.386(5) .
C40 C41 1.378(5) .
C40 H40 0.9500 .
C41 N42 1.346(5) .
C41 H41 0.9500 .
N42 C43 1.335(5) .
N42 Gd 2.603(3) .
C43 C44 1.385(5) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C45 C46 1.382(6) .
C45 C50 1.394(6) .
C46 C47 1.366(6) .
C46 H46 0.9500 .
C47 N48 1.314(6) .
C47 H47 0.9500 .
N48 C49 1.343(6) .
C49 C50 1.379(6) .
C49 H49 0.9500 .
C50 H50 0.9500 .
Gd O52 2.358(2) .
Gd O51 2.393(2) .
Gd O55 2.471(3) .
Gd O54 2.478(3) .
Gd O58 2.523(3) .
Gd O63 2.530(3) .
Gd O62 2.576(3) .
Gd O59 2.651(3) .
Gd N53 2.896(3) .
O51 H51A 0.8996 .
O51 H51B 0.8990 .
O52 H52A 0.8996 .
O52 H52B 0.8929 .
N53 O56 1.226(4) .
N53 O55 1.270(4) .
N53 O54 1.271(4) .
N57 O60 1.226(4) .
N57 O59 1.260(4) .
N57 O58 1.294(4) .
N61 O64 1.229(4) .
N61 O63 1.257(4) .
N61 O62 1.279(4) .
Cl1 C65 1.690(6) .
C65 C66 1.395(8) .
C65 C65 1.421(10) 6
C66 C67 1.398(9) .
C66 H66 0.9500 .
C67 C67 1.399(11) 6
C67 H67 0.9500 .
C68 C73 1.368(4) 6
C68 C69 1.3882 .
C68 C73 1.3682 .
C69 C70 1.4290 .
C69 C70 1.436(12) 6
C70 C71 1.3900 .
C70 H70 0.9500 .
C71 C72 1.3900 .
C71 H71 0.9500 .
C72 C73 1.3900 .
C72 H72 0.9500 .
C73 H73 0.9500 .
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
_geom_hbond_site_symmetry_A
O51 H51A N48 0.90 1.84 2.738(4) 179 7_656
O51 H51B O62 0.90 1.92 2.818(4) 179 8
O52 H52A O58 0.90 1.85 2.749(4) 178 8
O52 H52B N23 0.89 1.80 2.697(4) 179 7
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.399 -0.005 0.000 1771 826 ' '
2 0.915 0.040 0.500 1405 597 ' '
