# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound1
_database_code_depnum_ccdc_archive 'CCDC 1453383'
_audit_update_record             
;
2016-02-15 deposited with the CCDC.
2016-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H26 Br2 N5 O12 Pr Zn'
_chemical_formula_weight         942.60

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'
Br Br -0.2901 2.4595 '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'
Pr Pr -0.2180 2.8214 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.45653(19)
_cell_length_b                   14.75424(18)
_cell_length_c                   16.2850(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.4469(14)
_cell_angle_gamma                90
_cell_volume                     3232.21(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4672
_cell_measurement_theta_min      1.9300
_cell_measurement_theta_max      27.6560

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.937
_exptl_crystal_F_000             1840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    4.770
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71262
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12263
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.863
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6350
_reflns_number_gt                5141
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0199P)²+4.6311P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6350
_refine_ls_number_parameters     410
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0697
_refine_ls_wR_factor_gt          0.0642
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.99408(4) 0.19734(3) 0.28544(3) 0.01543(12) Uani 1 1 d . . . . .
Br1A Br 0.87956(4) -0.17904(3) -0.01223(3) 0.02402(12) Uani 1 1 d . . . . .
Br2A Br 0.87051(4) 0.51620(3) 0.62387(3) 0.02330(12) Uani 1 1 d . . . . .
Pr1 Pr 0.83369(2) 0.32403(2) 0.16452(2) 0.01653(7) Uani 1 1 d . . . . .
C1A C 0.8511(3) 0.1754(3) 0.0057(3) 0.0203(10) Uani 1 1 d . . . . .
H1A H 0.8397 0.1666 -0.0503 0.024 Uiso 1 1 calc R U . . .
C2A C 0.8718(3) 0.0946(3) 0.0536(3) 0.0162(9) Uani 1 1 d . . . . .
C3A C 0.8990(3) 0.0946(3) 0.1391(3) 0.0157(9) Uani 1 1 d . . . . .
C4A C 0.9268(3) 0.0099(3) 0.1744(3) 0.0176(10) Uani 1 1 d . . . . .
C5A C 0.9210(3) -0.0690(3) 0.1283(3) 0.0193(10) Uani 1 1 d . . . . .
H5A H 0.9379 -0.1240 0.1528 0.023 Uiso 1 1 calc R U . . .
C6A C 0.8906(3) -0.0675(3) 0.0467(3) 0.0185(10) Uani 1 1 d . . . . .
C7A C 0.8676(3) 0.0130(3) 0.0090(3) 0.0190(10) Uani 1 1 d . . . . .
H7A H 0.8492 0.0138 -0.0464 0.023 Uiso 1 1 calc R U . . .
C8A C 0.9623(3) 0.0029(3) 0.2620(3) 0.0187(10) Uani 1 1 d . . . . .
H8AA H 0.9085 0.0194 0.2976 0.022 Uiso 1 1 calc R U . . .
H8AB H 0.9802 -0.0595 0.2738 0.022 Uiso 1 1 calc R U . . .
C9A C 1.1291(3) 0.0471(3) 0.2217(3) 0.0242(11) Uani 1 1 d . . . . .
H9AA H 1.1865 0.0822 0.2377 0.036 Uiso 1 1 calc R U . . .
H9AB H 1.1062 0.0655 0.1679 0.036 Uiso 1 1 calc R U . . .
H9AC H 1.1464 -0.0160 0.2209 0.036 Uiso 1 1 calc R U . . .
C10A C 1.0898(4) 0.0416(3) 0.3648(3) 0.0198(10) Uani 1 1 d . . . . .
H10A H 1.1563 0.0664 0.3713 0.024 Uiso 1 1 calc R U . . .
H10B H 1.0937 -0.0235 0.3724 0.024 Uiso 1 1 calc R U . . .
C11A C 1.0237(3) 0.0820(3) 0.4285(3) 0.0173(10) Uani 1 1 d . . . . .
H11A H 0.9598 0.0516 0.4267 0.021 Uiso 1 1 calc R U . . .
H11B H 1.0536 0.0730 0.4827 0.021 Uiso 1 1 calc R U . . .
C12A C 1.0985(3) 0.2313(3) 0.4437(3) 0.0218(11) Uani 1 1 d . . . . .
H12A H 1.1071 0.2218 0.5018 0.033 Uiso 1 1 calc R U . . .
H12B H 1.0896 0.2948 0.4330 0.033 Uiso 1 1 calc R U . . .
H12C H 1.1562 0.2100 0.4162 0.033 Uiso 1 1 calc R U . . .
C13A C 0.9184(3) 0.2093(3) 0.4570(3) 0.0201(10) Uani 1 1 d . . . . .
H13A H 0.9250 0.1914 0.5142 0.024 Uiso 1 1 calc R U . . .
H13B H 0.8612 0.1780 0.4332 0.024 Uiso 1 1 calc R U . . .
C14A C 0.9005(3) 0.3094(3) 0.4525(3) 0.0166(10) Uani 1 1 d . . . . .
C15A C 0.8841(3) 0.3516(3) 0.3755(3) 0.0168(10) Uani 1 1 d . . . . .
C16A C 0.8641(3) 0.4463(3) 0.3756(3) 0.0171(10) Uani 1 1 d . . . . .
C17A C 0.8632(3) 0.4953(3) 0.4497(3) 0.0184(10) Uani 1 1 d . . . . .
H17A H 0.8516 0.5574 0.4490 0.022 Uiso 1 1 calc R U . . .
C18A C 0.8792(3) 0.4515(3) 0.5227(3) 0.0186(10) Uani 1 1 d . . . . .
C19A C 0.8986(3) 0.3593(3) 0.5247(3) 0.0175(10) Uani 1 1 d . . . . .
H19A H 0.9105 0.3306 0.5748 0.021 Uiso 1 1 calc R U . . .
C20A C 0.8424(4) 0.4994(3) 0.3025(3) 0.0240(11) Uani 1 1 d . . . . .
H20A H 0.8365 0.5616 0.3103 0.029 Uiso 1 1 calc R U . . .
N1A N 1.0496(3) 0.0621(2) 0.2811(2) 0.0174(8) Uani 1 1 d . . . . .
N2A N 1.0093(3) 0.1807(2) 0.4131(2) 0.0166(8) Uani 1 1 d . . . . .
O1A O 0.8468(2) 0.2541(2) 0.02995(18) 0.0228(7) Uani 1 1 d . . . . .
O2A O 0.9013(2) 0.16967(18) 0.18431(17) 0.0173(7) Uani 1 1 d . . . . .
O3A O 0.8885(2) 0.30371(18) 0.30627(17) 0.0177(7) Uani 1 1 d . . . . .
O4A O 0.8308(3) 0.47275(19) 0.23194(19) 0.0256(8) Uani 1 1 d . . . . .
N1C N 0.6301(3) 0.2526(3) 0.1937(3) 0.0268(10) Uani 1 1 d . . . . .
O1C O 0.6833(2) 0.2196(2) 0.13718(19) 0.0238(7) Uani 1 1 d . . . . .
O2C O 0.6730(3) 0.3082(2) 0.2424(2) 0.0287(8) Uani 1 1 d . . . . .
O3C O 0.5434(3) 0.2305(3) 0.2004(3) 0.0560(12) Uani 1 1 d . . . . .
N1D N 0.7571(3) 0.4699(2) 0.0527(2) 0.0195(9) Uani 1 1 d . . . . .
O1D O 0.6984(2) 0.4193(2) 0.09313(18) 0.0219(7) Uani 1 1 d . . . . .
O2D O 0.8483(2) 0.4499(2) 0.05623(19) 0.0228(7) Uani 1 1 d . . . . .
O3D O 0.7257(3) 0.5348(2) 0.0132(2) 0.0286(8) Uani 1 1 d . . . . .
C1E C 1.1000(5) 0.6339(4) 0.1353(4) 0.0430(15) Uani 1 1 d . . . . .
C2E C 1.0056(4) 0.6044(4) 0.1019(4) 0.0516(17) Uani 1 1 d . . . . .
H2EA H 1.0026 0.6160 0.0439 0.077 Uiso 1 1 calc R U . . .
H2EB H 0.9532 0.6369 0.1279 0.077 Uiso 1 1 calc R U . . .
H2EC H 0.9978 0.5406 0.1115 0.077 Uiso 1 1 calc R U . . .
N1E N 1.1759(4) 0.6556(4) 0.1608(3) 0.0666(17) Uani 1 1 d . . . . .
C1P C 1.0905(4) 0.3302(3) 0.1882(3) 0.0209(10) Uani 1 1 d . . . . .
C2P C 1.1823(4) 0.3780(3) 0.1606(3) 0.0337(13) Uani 1 1 d . . . . .
H2PA H 1.1787 0.3860 0.1021 0.051 Uiso 1 1 calc R U . . .
H2PB H 1.2398 0.3424 0.1753 0.051 Uiso 1 1 calc R U . . .
H2PC H 1.1871 0.4361 0.1869 0.051 Uiso 1 1 calc R U . . .
O1P O 1.1023(2) 0.27103(19) 0.24371(18) 0.0207(7) Uani 1 1 d . . . . .
O2P O 1.0084(2) 0.3508(2) 0.15489(19) 0.0236(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1P 1.953(3) . ?
Zn1 O2A 2.081(3) . ?
Zn1 N2A 2.099(3) . ?
Zn1 N1A 2.133(3) . ?
Zn1 O3A 2.149(3) . ?
Zn1 Pr1 3.4373(5) . ?
Br1A C6A 1.909(4) . ?
Br2A C18A 1.911(4) . ?
Pr1 O2P 2.393(3) . ?
Pr1 O3A 2.424(3) . ?
Pr1 O1A 2.432(3) . ?
Pr1 O4A 2.454(3) . ?
Pr1 O2A 2.471(3) . ?
Pr1 O2C 2.545(3) . ?
Pr1 O1D 2.557(3) . ?
Pr1 O2D 2.572(3) . ?
Pr1 O1C 2.573(3) . ?
Pr1 N1C 2.985(4) . ?
Pr1 N1D 2.986(4) . ?
C1A O1A 1.229(5) . ?
C1A C2A 1.448(6) . ?
C2A C7A 1.406(6) . ?
C2A C3A 1.430(6) . ?
C3A O2A 1.330(5) . ?
C3A C4A 1.422(6) . ?
C4A C5A 1.387(6) . ?
C4A C8A 1.498(6) . ?
C5A C6A 1.381(6) . ?
C6A C7A 1.369(6) . ?
C8A N1A 1.489(5) . ?
C9A N1A 1.477(6) . ?
C10A N1A 1.485(5) . ?
C10A C11A 1.505(6) . ?
C11A N2A 1.490(5) . ?
C12A N2A 1.489(5) . ?
C13A N2A 1.493(6) . ?
C13A C14A 1.497(6) . ?
C14A C19A 1.387(6) . ?
C14A C15A 1.413(6) . ?
C15A O3A 1.333(5) . ?
C15A C16A 1.423(6) . ?
C16A C17A 1.407(6) . ?
C16A C20A 1.449(6) . ?
C17A C18A 1.365(6) . ?
C18A C19A 1.386(6) . ?
C20A O4A 1.220(5) . ?
N1C O3C 1.220(5) . ?
N1C O2C 1.270(5) . ?
N1C O1C 1.277(5) . ?
N1D O3D 1.223(4) . ?
N1D O2D 1.262(5) . ?
N1D O1D 1.281(5) . ?
C1E N1E 1.139(7) . ?
C1E C2E 1.437(8) . ?
C1P O2P 1.256(5) . ?
C1P O1P 1.264(5) . ?
C1P C2P 1.501(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1P Zn1 O2A 105.74(12) . . ?
O1P Zn1 N2A 110.78(13) . . ?
O2A Zn1 N2A 143.38(13) . . ?
O1P Zn1 N1A 104.16(14) . . ?
O2A Zn1 N1A 89.65(12) . . ?
N2A Zn1 N1A 84.14(13) . . ?
O1P Zn1 O3A 98.62(12) . . ?
O2A Zn1 O3A 83.26(11) . . ?
N2A Zn1 O3A 88.70(12) . . ?
N1A Zn1 O3A 157.20(13) . . ?
O1P Zn1 Pr1 87.75(9) . . ?
O2A Zn1 Pr1 45.42(7) . . ?
N2A Zn1 Pr1 132.48(10) . . ?
N1A Zn1 Pr1 134.85(9) . . ?
O3A Zn1 Pr1 44.40(8) . . ?
O2P Pr1 O3A 78.87(10) . . ?
O2P Pr1 O1A 85.26(11) . . ?
O3A Pr1 O1A 141.10(10) . . ?
O2P Pr1 O4A 84.74(11) . . ?
O3A Pr1 O4A 72.09(9) . . ?
O1A Pr1 O4A 141.66(10) . . ?
O2P Pr1 O2A 78.55(10) . . ?
O3A Pr1 O2A 70.09(9) . . ?
O1A Pr1 O2A 72.06(9) . . ?
O4A Pr1 O2A 140.87(9) . . ?
O2P Pr1 O2C 153.68(10) . . ?
O3A Pr1 O2C 75.89(10) . . ?
O1A Pr1 O2C 119.46(11) . . ?
O4A Pr1 O2C 80.55(11) . . ?
O2A Pr1 O2C 99.52(10) . . ?
O2P Pr1 O1D 124.68(10) . . ?
O3A Pr1 O1D 134.20(10) . . ?
O1A Pr1 O1D 83.70(10) . . ?
O4A Pr1 O1D 72.10(10) . . ?
O2A Pr1 O1D 145.28(9) . . ?
O2C Pr1 O1D 70.89(10) . . ?
O2P Pr1 O2D 75.14(10) . . ?
O3A Pr1 O2D 135.69(9) . . ?
O1A Pr1 O2D 71.32(10) . . ?
O4A Pr1 O2D 70.34(10) . . ?
O2A Pr1 O2D 136.12(10) . . ?
O2C Pr1 O2D 119.24(10) . . ?
O1D Pr1 O2D 49.99(10) . . ?
O2P Pr1 O1C 149.00(10) . . ?
O3A Pr1 O1C 108.05(10) . . ?
O1A Pr1 O1C 70.41(11) . . ?
O4A Pr1 O1C 126.26(11) . . ?
O2A Pr1 O1C 75.89(9) . . ?
O2C Pr1 O1C 49.98(10) . . ?
O1D Pr1 O1C 72.70(9) . . ?
O2D Pr1 O1C 112.77(10) . . ?
O2P Pr1 N1C 167.42(10) . . ?
O3A Pr1 N1C 93.62(11) . . ?
O1A Pr1 N1C 94.67(11) . . ?
O4A Pr1 N1C 102.68(11) . . ?
O2A Pr1 N1C 89.44(10) . . ?
O2C Pr1 N1C 24.96(10) . . ?
O1D Pr1 N1C 67.70(10) . . ?
O2D Pr1 N1C 116.78(10) . . ?
O1C Pr1 N1C 25.19(10) . . ?
O2P Pr1 N1D 99.54(10) . . ?
O3A Pr1 N1D 139.64(9) . . ?
O1A Pr1 N1D 77.75(10) . . ?
O4A Pr1 N1D 67.63(10) . . ?
O2A Pr1 N1D 149.80(9) . . ?
O2C Pr1 N1D 94.90(11) . . ?
O1D Pr1 N1D 25.23(10) . . ?
O2D Pr1 N1D 24.85(10) . . ?
O1C Pr1 N1D 93.90(10) . . ?
N1C Pr1 N1D 92.72(11) . . ?
O2P Pr1 Zn1 61.55(7) . . ?
O3A Pr1 Zn1 38.34(7) . . ?
O1A Pr1 Zn1 103.12(7) . . ?
O4A Pr1 Zn1 104.28(7) . . ?
O2A Pr1 Zn1 36.88(6) . . ?
O2C Pr1 Zn1 101.17(7) . . ?
O1D Pr1 Zn1 171.57(7) . . ?
O2D Pr1 Zn1 136.70(7) . . ?
O1C Pr1 Zn1 104.67(7) . . ?
N1C Pr1 Zn1 106.40(7) . . ?
N1D Pr1 Zn1 160.64(8) . . ?
O1A C1A C2A 128.0(4) . . ?
C7A C2A C3A 120.6(4) . . ?
C7A C2A C1A 114.9(4) . . ?
C3A C2A C1A 124.4(4) . . ?
O2A C3A C4A 120.4(4) . . ?
O2A C3A C2A 122.8(4) . . ?
C4A C3A C2A 116.8(4) . . ?
C5A C4A C3A 120.6(4) . . ?
C5A C4A C8A 118.0(4) . . ?
C3A C4A C8A 121.4(4) . . ?
C6A C5A C4A 121.2(4) . . ?
C7A C6A C5A 120.2(4) . . ?
C7A C6A Br1A 120.6(3) . . ?
C5A C6A Br1A 119.2(3) . . ?
C6A C7A C2A 120.4(4) . . ?
N1A C8A C4A 112.9(3) . . ?
N1A C10A C11A 110.1(3) . . ?
N2A C11A C10A 110.4(4) . . ?
N2A C13A C14A 112.9(4) . . ?
C19A C14A C15A 120.8(4) . . ?
C19A C14A C13A 119.2(4) . . ?
C15A C14A C13A 119.9(4) . . ?
O3A C15A C14A 120.5(4) . . ?
O3A C15A C16A 122.3(4) . . ?
C14A C15A C16A 117.2(4) . . ?
C17A C16A C15A 120.7(4) . . ?
C17A C16A C20A 114.9(4) . . ?
C15A C16A C20A 124.4(4) . . ?
C18A C17A C16A 120.0(4) . . ?
C17A C18A C19A 120.7(4) . . ?
C17A C18A Br2A 120.2(3) . . ?
C19A C18A Br2A 119.1(3) . . ?
C18A C19A C14A 120.5(4) . . ?
O4A C20A C16A 128.1(4) . . ?
C9A N1A C10A 108.5(3) . . ?
C9A N1A C8A 110.9(3) . . ?
C10A N1A C8A 109.8(3) . . ?
C9A N1A Zn1 114.9(3) . . ?
C10A N1A Zn1 106.2(2) . . ?
C8A N1A Zn1 106.3(3) . . ?
C12A N2A C11A 109.5(3) . . ?
C12A N2A C13A 111.2(3) . . ?
C11A N2A C13A 107.5(3) . . ?
C12A N2A Zn1 109.3(3) . . ?
C11A N2A Zn1 106.8(2) . . ?
C13A N2A Zn1 112.3(3) . . ?
C1A O1A Pr1 134.0(3) . . ?
C3A O2A Zn1 127.4(3) . . ?
C3A O2A Pr1 133.8(3) . . ?
Zn1 O2A Pr1 97.70(10) . . ?
C15A O3A Zn1 124.4(3) . . ?
C15A O3A Pr1 136.1(3) . . ?
Zn1 O3A Pr1 97.26(11) . . ?
C20A O4A Pr1 134.9(3) . . ?
O3C N1C O2C 122.6(4) . . ?
O3C N1C O1C 121.2(4) . . ?
O2C N1C O1C 116.2(4) . . ?
O3C N1C Pr1 173.3(3) . . ?
O2C N1C Pr1 57.7(2) . . ?
O1C N1C Pr1 59.1(2) . . ?
N1C O1C Pr1 95.7(2) . . ?
N1C O2C Pr1 97.3(3) . . ?
O3D N1D O2D 122.0(4) . . ?
O3D N1D O1D 121.1(4) . . ?
O2D N1D O1D 116.9(3) . . ?
O3D N1D Pr1 174.0(3) . . ?
O2D N1D Pr1 58.9(2) . . ?
O1D N1D Pr1 58.31(19) . . ?
N1D O1D Pr1 96.5(2) . . ?
N1D O2D Pr1 96.2(2) . . ?
N1E C1E C2E 178.3(8) . . ?
O2P C1P O1P 124.7(4) . . ?
O2P C1P C2P 118.6(4) . . ?
O1P C1P C2P 116.7(4) . . ?
C1P O1P Zn1 123.5(3) . . ?
C1P O2P Pr1 141.9(3) . . ?

_refine_diff_density_max         1.180
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.121

_shelxl_version_number           2014-3

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound_2
_database_code_depnum_ccdc_archive 'CCDC 1453384'
_audit_update_record             
;
2016-02-15 deposited with the CCDC.
2016-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H26 Br2 N5 Nd O12 Zn'
_chemical_formula_weight         945.93

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'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.4135(2)
_cell_length_b                   14.7713(2)
_cell_length_c                   16.1930(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.2300(10)
_cell_angle_gamma                90
_cell_volume                     3207.66(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11873
_cell_measurement_theta_min      1.9471
_cell_measurement_theta_max      28.6384

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.959
_exptl_crystal_F_000             1844
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    4.906
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.58540
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20621
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.951
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             5633
_reflns_number_gt                4984
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0378P)²+1.4600P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5633
_refine_ls_number_parameters     410
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0680
_refine_ls_wR_factor_gt          0.0654
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.49426(3) 0.69785(2) 0.28552(2) 0.01106(10) Uani 1 1 d . . . . .
Nd1 Nd 0.33293(2) 0.82282(2) 0.16468(2) 0.01157(7) Uani 1 1 d . . . . .
Br1A Br 0.37932(3) 0.32199(2) -0.01177(2) 0.01899(10) Uani 1 1 d . . . . .
Br2A Br 0.37067(3) 1.01695(2) 0.62412(2) 0.01773(9) Uani 1 1 d . . . . .
C1A C 0.3521(3) 0.6756(2) 0.0055(2) 0.0156(7) Uani 1 1 d . . . . .
H1A H 0.3415 0.6668 -0.0521 0.019 Uiso 1 1 calc R U . . .
C2A C 0.3723(2) 0.5953(2) 0.0534(2) 0.0133(7) Uani 1 1 d . . . . .
C3A C 0.3992(2) 0.5953(2) 0.1395(2) 0.0125(7) Uani 1 1 d . . . . .
C4A C 0.4263(2) 0.5112(2) 0.1745(2) 0.0139(7) Uani 1 1 d . . . . .
C5A C 0.4207(2) 0.4325(2) 0.1285(2) 0.0151(7) Uani 1 1 d . . . . .
H5A H 0.4385 0.3766 0.1538 0.018 Uiso 1 1 calc R U . . .
C6A C 0.3899(2) 0.4333(2) 0.0467(2) 0.0146(7) Uani 1 1 d . . . . .
C7A C 0.3674(2) 0.5136(2) 0.0087(2) 0.0144(7) Uani 1 1 d . . . . .
H7A H 0.3484 0.5143 -0.0482 0.017 Uiso 1 1 calc R U . . .
C8A C 0.4614(3) 0.5044(2) 0.2635(2) 0.0139(7) Uani 1 1 d . . . . .
H8AA H 0.4064 0.5226 0.2998 0.017 Uiso 1 1 calc R U . . .
H8AB H 0.4786 0.4407 0.2762 0.017 Uiso 1 1 calc R U . . .
C9A C 0.6287(3) 0.5474(2) 0.2213(2) 0.0180(7) Uani 1 1 d . . . . .
H9AA H 0.6879 0.5827 0.2374 0.027 Uiso 1 1 calc R U . . .
H9AB H 0.6051 0.5665 0.1663 0.027 Uiso 1 1 calc R U . . .
H9AC H 0.6458 0.4830 0.2202 0.027 Uiso 1 1 calc R U . . .
C10A C 0.5892(2) 0.5422(2) 0.3654(2) 0.0147(7) Uani 1 1 d . . . . .
H10A H 0.6574 0.5670 0.3721 0.018 Uiso 1 1 calc R U . . .
H10B H 0.5927 0.4758 0.3732 0.018 Uiso 1 1 calc R U . . .
C11A C 0.5230(2) 0.5828(2) 0.4297(2) 0.0131(7) Uani 1 1 d . . . . .
H11A H 0.4576 0.5517 0.4284 0.016 Uiso 1 1 calc R U . . .
H11B H 0.5538 0.5741 0.4852 0.016 Uiso 1 1 calc R U . . .
C12A C 0.5976(2) 0.7320(2) 0.4444(2) 0.0168(7) Uani 1 1 d . . . . .
H12A H 0.5885 0.7966 0.4329 0.025 Uiso 1 1 calc R U . . .
H12B H 0.6570 0.7100 0.4164 0.025 Uiso 1 1 calc R U . . .
H12C H 0.6061 0.7228 0.5041 0.025 Uiso 1 1 calc R U . . .
C13A C 0.4182(2) 0.7098(2) 0.4578(2) 0.0141(7) Uani 1 1 d . . . . .
H13A H 0.4253 0.6924 0.5166 0.017 Uiso 1 1 calc R U . . .
H13B H 0.3595 0.6776 0.4342 0.017 Uiso 1 1 calc R U . . .
C14A C 0.4004(2) 0.8100(2) 0.4521(2) 0.0133(7) Uani 1 1 d . . . . .
C15A C 0.3837(2) 0.8521(2) 0.3750(2) 0.0122(7) Uani 1 1 d . . . . .
C16A C 0.3634(2) 0.9459(2) 0.3746(2) 0.0123(7) Uani 1 1 d . . . . .
C17A C 0.3626(2) 0.9955(2) 0.4495(2) 0.0140(7) Uani 1 1 d . . . . .
H17A H 0.3509 1.0589 0.4487 0.017 Uiso 1 1 calc R U . . .
C18A C 0.3788(2) 0.9520(2) 0.5228(2) 0.0142(7) Uani 1 1 d . . . . .
C19A C 0.3980(2) 0.8601(2) 0.5251(2) 0.0145(7) Uani 1 1 d . . . . .
H19A H 0.4095 0.8309 0.5766 0.017 Uiso 1 1 calc R U . . .
C20A C 0.3408(3) 0.9988(2) 0.3018(2) 0.0183(8) Uani 1 1 d . . . . .
H20A H 0.3343 1.0623 0.3097 0.022 Uiso 1 1 calc R U . . .
N1A N 0.5498(2) 0.56272(17) 0.28136(16) 0.0125(6) Uani 1 1 d . . . . .
N2A N 0.5083(2) 0.68092(17) 0.41374(17) 0.0124(6) Uani 1 1 d . . . . .
O1A O 0.34699(17) 0.75361(15) 0.02991(14) 0.0187(5) Uani 1 1 d . . . . .
O2A O 0.40078(17) 0.67034(14) 0.18421(14) 0.0124(5) Uani 1 1 d . . . . .
O3A O 0.38775(17) 0.80340(14) 0.30609(14) 0.0136(5) Uani 1 1 d . . . . .
O4A O 0.32895(19) 0.97131(15) 0.23095(14) 0.0213(6) Uani 1 1 d . . . . .
N1C N 0.1316(2) 0.7496(2) 0.19474(19) 0.0222(7) Uani 1 1 d . . . . .
O1C O 0.18445(17) 0.71819(15) 0.13791(14) 0.0184(5) Uani 1 1 d . . . . .
O2C O 0.17253(19) 0.80610(17) 0.24335(16) 0.0238(6) Uani 1 1 d . . . . .
O3C O 0.0446(2) 0.7266(2) 0.2024(2) 0.0487(8) Uani 1 1 d . . . . .
N1D N 0.2561(2) 0.96742(17) 0.05379(16) 0.0139(6) Uani 1 1 d . . . . .
O1D O 0.34794(17) 0.94786(15) 0.05679(14) 0.0176(5) Uani 1 1 d . . . . .
O2D O 0.19768(17) 0.91601(15) 0.09363(14) 0.0172(5) Uani 1 1 d . . . . .
O3D O 0.22446(19) 1.03237(15) 0.01500(15) 0.0231(6) Uani 1 1 d . . . . .
C1P C 0.5901(3) 0.8303(2) 0.1869(2) 0.0164(8) Uani 1 1 d . . . . .
C2P C 0.6808(3) 0.8790(3) 0.1580(2) 0.0290(9) Uani 1 1 d . . . . .
H2PA H 0.6762 0.8868 0.0980 0.043 Uiso 1 1 calc R U . . .
H2PB H 0.7404 0.8437 0.1726 0.043 Uiso 1 1 calc R U . . .
H2PC H 0.6849 0.9385 0.1847 0.043 Uiso 1 1 calc R U . . .
O1P O 0.60235(16) 0.77226(15) 0.24316(14) 0.0163(5) Uani 1 1 d . . . . .
O2P O 0.50731(17) 0.84982(16) 0.15418(15) 0.0188(5) Uani 1 1 d . . . . .
C1E C 0.8998(3) 0.6311(3) 0.3665(3) 0.0377(10) Uani 1 1 d . . . . .
C2E C 0.9960(3) 0.6041(3) 0.4007(3) 0.0457(12) Uani 1 1 d . . . . .
H2EA H 0.9987 0.6174 0.4600 0.069 Uiso 1 1 calc R U . . .
H2EB H 1.0488 0.6377 0.3731 0.069 Uiso 1 1 calc R U . . .
H2EC H 1.0056 0.5391 0.3921 0.069 Uiso 1 1 calc R U . . .
N1E N 0.8241(3) 0.6514(3) 0.3405(3) 0.0582(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1P 1.955(2) . ?
Zn1 O2A 2.083(2) . ?
Zn1 N2A 2.096(3) . ?
Zn1 N1A 2.132(3) . ?
Zn1 O3A 2.146(2) . ?
Zn1 Nd1 3.4261(4) . ?
Nd1 O2P 2.382(2) . ?
Nd1 O3A 2.407(2) . ?
Nd1 O1A 2.421(2) . ?
Nd1 O4A 2.443(2) . ?
Nd1 O2A 2.447(2) . ?
Nd1 O2D 2.534(2) . ?
Nd1 O2C 2.536(3) . ?
Nd1 O1C 2.551(2) . ?
Nd1 O1D 2.553(2) . ?
Nd1 N1C 2.959(3) . ?
Nd1 N1D 2.961(3) . ?
Br1A C6A 1.901(3) . ?
Br2A C18A 1.905(3) . ?
C1A O1A 1.221(4) . ?
C1A C2A 1.440(5) . ?
C2A C7A 1.409(5) . ?
C2A C3A 1.433(4) . ?
C3A O2A 1.323(4) . ?
C3A C4A 1.410(4) . ?
C4A C5A 1.382(5) . ?
C4A C8A 1.510(4) . ?
C5A C6A 1.379(5) . ?
C6A C7A 1.367(5) . ?
C8A N1A 1.489(4) . ?
C9A N1A 1.470(4) . ?
C10A N1A 1.481(4) . ?
C10A C11A 1.507(5) . ?
C11A N2A 1.484(4) . ?
C12A N2A 1.492(4) . ?
C13A N2A 1.479(4) . ?
C13A C14A 1.502(4) . ?
C14A C19A 1.395(5) . ?
C14A C15A 1.408(5) . ?
C15A O3A 1.330(4) . ?
C15A C16A 1.412(4) . ?
C16A C17A 1.417(5) . ?
C16A C20A 1.442(5) . ?
C17A C18A 1.362(5) . ?
C18A C19A 1.381(5) . ?
C20A O4A 1.224(4) . ?
N1C O3C 1.225(4) . ?
N1C O1C 1.262(4) . ?
N1C O2C 1.264(4) . ?
N1D O3D 1.218(3) . ?
N1D O1D 1.265(3) . ?
N1D O2D 1.276(4) . ?
C1P O2P 1.255(4) . ?
C1P O1P 1.259(4) . ?
C1P C2P 1.496(5) . ?
C1E N1E 1.131(6) . ?
C1E C2E 1.449(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1P Zn1 O2A 105.76(9) . . ?
O1P Zn1 N2A 111.29(10) . . ?
O2A Zn1 N2A 142.81(10) . . ?
O1P Zn1 N1A 104.65(10) . . ?
O2A Zn1 N1A 89.85(9) . . ?
N2A Zn1 N1A 84.00(10) . . ?
O1P Zn1 O3A 98.46(9) . . ?
O2A Zn1 O3A 82.67(8) . . ?
N2A Zn1 O3A 88.79(10) . . ?
N1A Zn1 O3A 156.86(10) . . ?
O1P Zn1 Nd1 87.75(6) . . ?
O2A Zn1 Nd1 45.03(6) . . ?
N2A Zn1 Nd1 132.25(8) . . ?
N1A Zn1 Nd1 134.69(7) . . ?
O3A Zn1 Nd1 44.16(6) . . ?
O2P Nd1 O3A 78.90(8) . . ?
O2P Nd1 O1A 84.88(8) . . ?
O3A Nd1 O1A 141.18(7) . . ?
O2P Nd1 O4A 84.94(8) . . ?
O3A Nd1 O4A 72.43(7) . . ?
O1A Nd1 O4A 141.08(8) . . ?
O2P Nd1 O2A 78.48(8) . . ?
O3A Nd1 O2A 70.26(7) . . ?
O1A Nd1 O2A 72.06(7) . . ?
O4A Nd1 O2A 141.36(7) . . ?
O2P Nd1 O2D 124.83(8) . . ?
O3A Nd1 O2D 134.25(8) . . ?
O1A Nd1 O2D 83.63(7) . . ?
O4A Nd1 O2D 71.91(7) . . ?
O2A Nd1 O2D 145.02(7) . . ?
O2P Nd1 O2C 153.77(8) . . ?
O3A Nd1 O2C 75.86(8) . . ?
O1A Nd1 O2C 119.68(8) . . ?
O4A Nd1 O2C 80.79(8) . . ?
O2A Nd1 O2C 99.36(8) . . ?
O2D Nd1 O2C 70.98(8) . . ?
O2P Nd1 O1C 148.60(8) . . ?
O3A Nd1 O1C 108.12(8) . . ?
O1A Nd1 O1C 70.53(8) . . ?
O4A Nd1 O1C 126.46(8) . . ?
O2A Nd1 O1C 75.59(7) . . ?
O2D Nd1 O1C 72.73(7) . . ?
O2C Nd1 O1C 50.10(8) . . ?
O2P Nd1 O1D 74.82(7) . . ?
O3A Nd1 O1D 135.24(7) . . ?
O1A Nd1 O1D 71.33(7) . . ?
O4A Nd1 O1D 69.75(8) . . ?
O2A Nd1 O1D 136.02(8) . . ?
O2D Nd1 O1D 50.40(7) . . ?
O2C Nd1 O1D 119.63(8) . . ?
O1C Nd1 O1D 113.25(7) . . ?
O2P Nd1 N1C 166.85(8) . . ?
O3A Nd1 N1C 93.51(8) . . ?
O1A Nd1 N1C 94.77(8) . . ?
O4A Nd1 N1C 103.13(9) . . ?
O2A Nd1 N1C 88.89(8) . . ?
O2D Nd1 N1C 68.05(8) . . ?
O2C Nd1 N1C 25.12(8) . . ?
O1C Nd1 N1C 25.11(8) . . ?
O1D Nd1 N1C 117.56(7) . . ?
O2P Nd1 N1D 99.52(8) . . ?
O3A Nd1 N1D 139.29(7) . . ?
O1A Nd1 N1D 77.92(7) . . ?
O4A Nd1 N1D 66.93(7) . . ?
O2A Nd1 N1D 149.98(7) . . ?
O2D Nd1 N1D 25.36(7) . . ?
O2C Nd1 N1D 94.99(8) . . ?
O1C Nd1 N1D 94.23(7) . . ?
O1D Nd1 N1D 25.15(7) . . ?
N1C Nd1 N1D 93.24(8) . . ?
O2P Nd1 Zn1 61.44(5) . . ?
O3A Nd1 Zn1 38.39(5) . . ?
O1A Nd1 Zn1 103.11(5) . . ?
O4A Nd1 Zn1 104.62(5) . . ?
O2A Nd1 Zn1 37.03(5) . . ?
O2D Nd1 Zn1 171.64(6) . . ?
O2C Nd1 Zn1 101.12(6) . . ?
O1C Nd1 Zn1 104.59(5) . . ?
O1D Nd1 Zn1 136.25(5) . . ?
N1C Nd1 Zn1 106.06(6) . . ?
N1D Nd1 Zn1 160.44(5) . . ?
O1A C1A C2A 127.9(3) . . ?
C7A C2A C3A 120.6(3) . . ?
C7A C2A C1A 115.0(3) . . ?
C3A C2A C1A 124.4(3) . . ?
O2A C3A C4A 121.1(3) . . ?
O2A C3A C2A 122.2(3) . . ?
C4A C3A C2A 116.6(3) . . ?
C5A C4A C3A 120.9(3) . . ?
C5A C4A C8A 118.1(3) . . ?
C3A C4A C8A 121.0(3) . . ?
C6A C5A C4A 121.5(3) . . ?
C7A C6A C5A 119.9(3) . . ?
C7A C6A Br1A 120.8(2) . . ?
C5A C6A Br1A 119.2(2) . . ?
C6A C7A C2A 120.3(3) . . ?
N1A C8A C4A 112.2(3) . . ?
N1A C10A C11A 110.4(3) . . ?
N2A C11A C10A 110.3(3) . . ?
N2A C13A C14A 112.7(3) . . ?
C19A C14A C15A 120.7(3) . . ?
C19A C14A C13A 118.6(3) . . ?
C15A C14A C13A 120.7(3) . . ?
O3A C15A C14A 119.8(3) . . ?
O3A C15A C16A 122.5(3) . . ?
C14A C15A C16A 117.7(3) . . ?
C15A C16A C17A 120.5(3) . . ?
C15A C16A C20A 125.0(3) . . ?
C17A C16A C20A 114.5(3) . . ?
C18A C17A C16A 119.9(3) . . ?
C17A C18A C19A 120.8(3) . . ?
C17A C18A Br2A 120.1(2) . . ?
C19A C18A Br2A 119.1(2) . . ?
C18A C19A C14A 120.5(3) . . ?
O4A C20A C16A 127.4(3) . . ?
C9A N1A C10A 109.2(2) . . ?
C9A N1A C8A 111.4(3) . . ?
C10A N1A C8A 109.1(2) . . ?
C9A N1A Zn1 114.9(2) . . ?
C10A N1A Zn1 106.31(18) . . ?
C8A N1A Zn1 105.67(19) . . ?
C13A N2A C11A 107.8(3) . . ?
C13A N2A C12A 110.6(3) . . ?
C11A N2A C12A 109.4(2) . . ?
C13A N2A Zn1 112.72(19) . . ?
C11A N2A Zn1 107.30(19) . . ?
C12A N2A Zn1 108.9(2) . . ?
C1A O1A Nd1 134.2(2) . . ?
C3A O2A Zn1 126.61(19) . . ?
C3A O2A Nd1 134.29(19) . . ?
Zn1 O2A Nd1 97.94(8) . . ?
C15A O3A Zn1 124.23(19) . . ?
C15A O3A Nd1 135.80(19) . . ?
Zn1 O3A Nd1 97.46(9) . . ?
C20A O4A Nd1 134.9(2) . . ?
O3C N1C O1C 121.6(3) . . ?
O3C N1C O2C 121.5(3) . . ?
O1C N1C O2C 117.0(3) . . ?
O3C N1C Nd1 173.4(3) . . ?
O1C N1C Nd1 59.05(15) . . ?
O2C N1C Nd1 58.38(16) . . ?
N1C O1C Nd1 95.85(18) . . ?
N1C O2C Nd1 96.5(2) . . ?
O3D N1D O1D 121.9(3) . . ?
O3D N1D O2D 121.2(3) . . ?
O1D N1D O2D 116.9(2) . . ?
O3D N1D Nd1 173.6(2) . . ?
O1D N1D Nd1 59.08(15) . . ?
O2D N1D Nd1 58.25(14) . . ?
N1D O1D Nd1 95.77(18) . . ?
N1D O2D Nd1 96.39(17) . . ?
O2P C1P O1P 124.2(3) . . ?
O2P C1P C2P 118.4(3) . . ?
O1P C1P C2P 117.4(3) . . ?
C1P O1P Zn1 123.4(2) . . ?
C1P O2P Nd1 142.5(2) . . ?
N1E C1E C2E 179.1(6) . . ?

_refine_diff_density_max         2.035
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.121

_shelxl_version_number           2014-3

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound_4
_database_code_depnum_ccdc_archive 'CCDC 1453385'
_audit_update_record             
;
2016-02-15 deposited with the CCDC.
2016-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H26 Br2 Eu N5 O12 Zn'
_chemical_formula_weight         953.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -8.9294 11.1857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.5257(2)
_cell_length_b                   14.9372(2)
_cell_length_c                   15.8049(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.109(2)
_cell_angle_gamma                90
_cell_volume                     3193.15(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15905
_cell_measurement_theta_min      4.0470
_cell_measurement_theta_max      73.6390

_exptl_crystal_description       Prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.984
_exptl_crystal_F_000             1856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    18.361
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.42629
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26256
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.072
_diffrn_reflns_theta_max         74.160
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6406
_reflns_number_gt                6158
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0538P)²+3.3712P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6406
_refine_ls_number_parameters     409
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0818
_refine_ls_wR_factor_gt          0.0805
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.50070(3) 0.79860(3) 0.79030(3) 0.01687(10) Uani 1 1 d . . . . .
Br1A Br 0.37765(3) 1.17362(2) 0.49386(3) 0.02573(10) Uani 1 1 d . . . . .
Br2A Br 0.37024(3) 0.47954(2) 1.13499(2) 0.02389(9) Uani 1 1 d . . . . .
Eu1 Eu 0.33783(2) 0.67937(2) 0.67034(2) 0.01579(7) Uani 1 1 d . . . . .
C1A C 0.3546(3) 0.8231(2) 0.5085(2) 0.0222(7) Uani 1 1 d . . . . .
H1A H 0.3434 0.8319 0.4510 0.027 Uiso 1 1 calc R U . . .
C2A C 0.3741(2) 0.9023(2) 0.5576(2) 0.0193(6) Uani 1 1 d . . . . .
C3A C 0.4029(2) 0.9013(2) 0.6448(2) 0.0180(6) Uani 1 1 d . . . . .
C4A C 0.4304(2) 0.9844(2) 0.6813(2) 0.0202(6) Uani 1 1 d . . . . .
C5A C 0.4238(2) 1.0631(2) 0.6348(2) 0.0207(6) Uani 1 1 d . . . . .
H5A H 0.4419 1.1169 0.6599 0.025 Uiso 1 1 calc R U . . .
C6A C 0.3907(2) 1.0629(2) 0.5518(2) 0.0209(7) Uani 1 1 d . . . . .
C7A C 0.3677(2) 0.9833(2) 0.5126(2) 0.0202(6) Uani 1 1 d . . . . .
H7A H 0.3479 0.9831 0.4563 0.024 Uiso 1 1 calc R U . . .
C8A C 0.4658(3) 0.9897(2) 0.7710(2) 0.0212(7) Uani 1 1 d . . . . .
H8A1 H 0.4130 0.9709 0.8084 0.025 Uiso 1 1 calc R U . . .
H8A2 H 0.4818 1.0514 0.7843 0.025 Uiso 1 1 calc R U . . .
C9A C 0.6328(3) 0.9502(3) 0.7235(2) 0.0245(7) Uani 1 1 d . . . . .
H9A1 H 0.6485 1.0128 0.7234 0.037 Uiso 1 1 calc R U . . .
H9A2 H 0.6094 0.9329 0.6684 0.037 Uiso 1 1 calc R U . . .
H9A3 H 0.6908 0.9162 0.7374 0.037 Uiso 1 1 calc R U . . .
C10A C 0.5948(3) 0.9519(2) 0.8723(2) 0.0217(7) Uani 1 1 d . . . . .
H10A H 0.5985 1.0161 0.8806 0.026 Uiso 1 1 calc R U . . .
H10B H 0.6610 0.9276 0.8774 0.026 Uiso 1 1 calc R U . . .
C11A C 0.5291(3) 0.9110(2) 0.9393(2) 0.0200(6) Uani 1 1 d . . . . .
H11A H 0.5593 0.9187 0.9945 0.024 Uiso 1 1 calc R U . . .
H11B H 0.4657 0.9413 0.9395 0.024 Uiso 1 1 calc R U . . .
C12A C 0.6022(3) 0.7628(2) 0.9524(2) 0.0233(7) Uani 1 1 d . . . . .
H12A H 0.6611 0.7877 0.9279 0.035 Uiso 1 1 calc R U . . .
H12B H 0.5959 0.7013 0.9357 0.035 Uiso 1 1 calc R U . . .
H12C H 0.6063 0.7665 1.0129 0.035 Uiso 1 1 calc R U . . .
C13A C 0.4238(3) 0.7859(2) 0.9682(2) 0.0214(7) Uani 1 1 d . . . . .
H13A H 0.3674 0.8181 0.9455 0.026 Uiso 1 1 calc R U . . .
H13B H 0.4305 0.8022 1.0274 0.026 Uiso 1 1 calc R U . . .
C14A C 0.4045(3) 0.6872(2) 0.9619(2) 0.0201(7) Uani 1 1 d . . . . .
C15A C 0.3885(2) 0.6471(2) 0.8818(2) 0.0175(6) Uani 1 1 d . . . . .
C16A C 0.3667(2) 0.5541(2) 0.8811(2) 0.0191(6) Uani 1 1 d . . . . .
C17A C 0.3640(2) 0.5039(2) 0.9564(2) 0.0195(6) Uani 1 1 d . . . . .
H17A H 0.3516 0.4427 0.9546 0.023 Uiso 1 1 calc R U . . .
C18A C 0.3799(2) 0.5455(2) 1.0321(2) 0.0198(6) Uani 1 1 d . . . . .
C19A C 0.4004(2) 0.6366(2) 1.0354(2) 0.0204(6) Uani 1 1 d . . . . .
H19A H 0.4115 0.6640 1.0874 0.025 Uiso 1 1 calc R U . . .
C20A C 0.3446(3) 0.5039(2) 0.8053(2) 0.0239(7) Uani 1 1 d . . . . .
H20A H 0.3378 0.4423 0.8117 0.029 Uiso 1 1 calc R U . . .
N1A N 0.5550(2) 0.93246(19) 0.78689(18) 0.0192(5) Uani 1 1 d . . . . .
N2A N 0.5143(2) 0.81420(17) 0.92218(18) 0.0176(6) Uani 1 1 d . . . . .
O1A O 0.35106(18) 0.74505(17) 0.53336(15) 0.0234(5) Uani 1 1 d . . . . .
O2A O 0.40597(18) 0.82636(14) 0.69007(16) 0.0184(5) Uani 1 1 d . . . . .
O3A O 0.39478(18) 0.69554(16) 0.81171(15) 0.0191(5) Uani 1 1 d . . . . .
O4A O 0.3338(2) 0.53330(17) 0.73348(17) 0.0284(6) Uani 1 1 d . . . . .
N1C N 0.2552(2) 0.53824(19) 0.56308(18) 0.0209(6) Uani 1 1 d . . . . .
O1C O 0.20075(18) 0.59261(16) 0.60484(17) 0.0244(5) Uani 1 1 d . . . . .
O2C O 0.34611(18) 0.55638(17) 0.56032(16) 0.0243(5) Uani 1 1 d . . . . .
O3C O 0.2198(2) 0.47243(17) 0.52880(18) 0.0304(6) Uani 1 1 d . . . . .
N1D N 0.1439(2) 0.7562(2) 0.7087(2) 0.0296(7) Uani 1 1 d . . . . .
O1D O 0.19484(18) 0.78452(17) 0.64697(16) 0.0249(5) Uani 1 1 d . . . . .
O2D O 0.1864(2) 0.7006(2) 0.75779(18) 0.0331(6) Uani 1 1 d . . . . .
O3D O 0.0590(2) 0.7811(3) 0.7198(3) 0.0570(10) Uani 1 1 d . . . . .
C1P C 0.5905(3) 0.6701(2) 0.6812(2) 0.0210(7) Uani 1 1 d . . . . .
C2P C 0.6786(3) 0.6224(3) 0.6448(3) 0.0322(8) Uani 1 1 d . . . . .
H2P1 H 0.7377 0.6430 0.6724 0.048 Uiso 1 1 calc R U . . .
H2P2 H 0.6716 0.5591 0.6534 0.048 Uiso 1 1 calc R U . . .
H2P3 H 0.6829 0.6347 0.5853 0.048 Uiso 1 1 calc R U . . .
O1P O 0.60663(17) 0.72547(16) 0.74049(15) 0.0219(5) Uani 1 1 d . . . . .
O2P O 0.50646(18) 0.65135(17) 0.65233(16) 0.0239(5) Uani 1 1 d . . . . .
C1E C 0.5940(3) 0.3715(3) 0.6307(3) 0.0399(10) Uani 1 1 d . . . . .
C2E C 0.5010(4) 0.3968(4) 0.5932(4) 0.0511(12) Uani 1 1 d . . . . .
H2E1 H 0.5037 0.3874 0.5331 0.077 Uiso 1 1 calc R U . . .
H2E2 H 0.4883 0.4589 0.6044 0.077 Uiso 1 1 calc R U . . .
H2E3 H 0.4489 0.3611 0.6169 0.077 Uiso 1 1 calc R U . . .
N1E N 0.6685(3) 0.3510(4) 0.6592(3) 0.0626(13) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1P 1.967(2) . ?
Zn1 O2A 2.077(2) . ?
Zn1 N2A 2.105(3) . ?
Zn1 O3A 2.130(2) . ?
Zn1 N1A 2.131(3) . ?
Zn1 Eu1 3.4064(5) . ?
Br1A C6A 1.898(3) . ?
Br2A C18A 1.905(3) . ?
Eu1 O2P 2.337(2) . ?
Eu1 O3A 2.374(2) . ?
Eu1 O1A 2.384(2) . ?
Eu1 O4A 2.400(3) . ?
Eu1 O2A 2.401(2) . ?
Eu1 O1C 2.486(2) . ?
Eu1 O2D 2.494(3) . ?
Eu1 O1D 2.518(2) . ?
Eu1 O2C 2.532(2) . ?
Eu1 N1C 2.926(3) . ?
Eu1 N1D 2.927(3) . ?
C1A O1A 1.231(4) . ?
C1A C2A 1.439(5) . ?
C2A C7A 1.407(5) . ?
C2A C3A 1.431(5) . ?
C3A O2A 1.330(4) . ?
C3A C4A 1.418(5) . ?
C4A C5A 1.389(5) . ?
C4A C8A 1.497(5) . ?
C5A C6A 1.385(5) . ?
C6A C7A 1.376(5) . ?
C8A N1A 1.499(4) . ?
C9A N1A 1.478(4) . ?
C10A N1A 1.481(4) . ?
C10A C11A 1.511(5) . ?
C11A N2A 1.484(4) . ?
C12A N2A 1.493(4) . ?
C13A N2A 1.486(4) . ?
C13A C14A 1.500(5) . ?
C14A C19A 1.387(5) . ?
C14A C15A 1.417(5) . ?
C15A O3A 1.326(4) . ?
C15A C16A 1.421(5) . ?
C16A C17A 1.408(5) . ?
C16A C20A 1.443(5) . ?
C17A C18A 1.365(5) . ?
C18A C19A 1.390(5) . ?
C20A O4A 1.226(5) . ?
N1C O3C 1.220(4) . ?
N1C O2C 1.260(4) . ?
N1C O1C 1.280(4) . ?
N1D O3D 1.221(5) . ?
N1D O1D 1.267(4) . ?
N1D O2D 1.273(5) . ?
C1P O2P 1.256(4) . ?
C1P O1P 1.269(4) . ?
C1P C2P 1.504(5) . ?
C1E N1E 1.144(7) . ?
C1E C2E 1.441(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1P Zn1 O2A 104.73(10) . . ?
O1P Zn1 N2A 113.30(11) . . ?
O2A Zn1 N2A 141.77(11) . . ?
O1P Zn1 O3A 98.79(10) . . ?
O2A Zn1 O3A 81.45(9) . . ?
N2A Zn1 O3A 88.86(10) . . ?
O1P Zn1 N1A 105.04(10) . . ?
O2A Zn1 N1A 90.32(10) . . ?
N2A Zn1 N1A 83.79(10) . . ?
O3A Zn1 N1A 156.07(10) . . ?
O1P Zn1 Eu1 87.58(7) . . ?
O2A Zn1 Eu1 44.16(6) . . ?
N2A Zn1 Eu1 131.61(8) . . ?
O3A Zn1 Eu1 43.63(6) . . ?
N1A Zn1 Eu1 134.35(8) . . ?
O2P Eu1 O3A 79.50(8) . . ?
O2P Eu1 O1A 83.58(9) . . ?
O3A Eu1 O1A 141.99(8) . . ?
O2P Eu1 O4A 84.87(9) . . ?
O3A Eu1 O4A 73.06(8) . . ?
O1A Eu1 O4A 138.90(9) . . ?
O2P Eu1 O2A 78.76(9) . . ?
O3A Eu1 O2A 70.18(8) . . ?
O1A Eu1 O2A 73.27(8) . . ?
O4A Eu1 O2A 141.83(9) . . ?
O2P Eu1 O1C 125.68(8) . . ?
O3A Eu1 O1C 133.25(8) . . ?
O1A Eu1 O1C 83.89(8) . . ?
O4A Eu1 O1C 71.45(9) . . ?
O2A Eu1 O1C 144.73(8) . . ?
O2P Eu1 O2D 153.29(9) . . ?
O3A Eu1 O2D 74.38(9) . . ?
O1A Eu1 O2D 120.95(9) . . ?
O4A Eu1 O2D 82.30(10) . . ?
O2A Eu1 O2D 97.31(9) . . ?
O1C Eu1 O2D 71.60(9) . . ?
O2P Eu1 O1D 147.50(9) . . ?
O3A Eu1 O1D 108.80(8) . . ?
O1A Eu1 O1D 70.68(8) . . ?
O4A Eu1 O1D 127.60(9) . . ?
O2A Eu1 O1D 75.12(8) . . ?
O1C Eu1 O1D 72.07(8) . . ?
O2D Eu1 O1D 50.99(9) . . ?
O2P Eu1 O2C 75.05(8) . . ?
O3A Eu1 O2C 134.86(8) . . ?
O1A Eu1 O2C 70.82(8) . . ?
O4A Eu1 O2C 68.10(8) . . ?
O2A Eu1 O2C 137.31(8) . . ?
O1C Eu1 O2C 50.94(8) . . ?
O2D Eu1 O2C 120.69(9) . . ?
O1D Eu1 O2C 112.75(8) . . ?
O2P Eu1 N1C 99.92(8) . . ?
O3A Eu1 N1C 137.86(8) . . ?
O1A Eu1 N1C 78.44(8) . . ?
O4A Eu1 N1C 64.98(8) . . ?
O2A Eu1 N1C 151.66(8) . . ?
O1C Eu1 N1C 25.77(8) . . ?
O2D Eu1 N1C 95.71(9) . . ?
O1D Eu1 N1C 94.13(8) . . ?
O2C Eu1 N1C 25.40(8) . . ?
O2P Eu1 N1D 166.04(9) . . ?
O3A Eu1 N1D 93.13(9) . . ?
O1A Eu1 N1D 95.47(9) . . ?
O4A Eu1 N1D 104.46(10) . . ?
O2A Eu1 N1D 87.61(9) . . ?
O1C Eu1 N1D 67.84(9) . . ?
O2D Eu1 N1D 25.60(10) . . ?
O1D Eu1 N1D 25.52(9) . . ?
O2C Eu1 N1D 117.86(9) . . ?
N1C Eu1 N1D 93.50(9) . . ?
O2P Eu1 Zn1 62.04(6) . . ?
O3A Eu1 Zn1 38.25(6) . . ?
O1A Eu1 Zn1 103.93(6) . . ?
O4A Eu1 Zn1 105.00(6) . . ?
O2A Eu1 Zn1 37.06(6) . . ?
O1C Eu1 Zn1 170.14(6) . . ?
O2D Eu1 Zn1 98.98(7) . . ?
O1D Eu1 Zn1 104.55(6) . . ?
O2C Eu1 Zn1 137.07(6) . . ?
N1C Eu1 Zn1 160.93(6) . . ?
N1D Eu1 Zn1 104.98(7) . . ?
O1A C1A C2A 127.8(3) . . ?
C7A C2A C3A 120.8(3) . . ?
C7A C2A C1A 115.0(3) . . ?
C3A C2A C1A 124.1(3) . . ?
O2A C3A C4A 120.7(3) . . ?
O2A C3A C2A 122.3(3) . . ?
C4A C3A C2A 117.0(3) . . ?
C5A C4A C3A 120.6(3) . . ?
C5A C4A C8A 118.5(3) . . ?
C3A C4A C8A 121.0(3) . . ?
C6A C5A C4A 121.4(3) . . ?
C7A C6A C5A 120.0(3) . . ?
C7A C6A Br1A 121.0(3) . . ?
C5A C6A Br1A 119.0(3) . . ?
C6A C7A C2A 120.2(3) . . ?
C4A C8A N1A 112.6(3) . . ?
N1A C10A C11A 110.3(3) . . ?
N2A C11A C10A 110.2(3) . . ?
N2A C13A C14A 112.9(3) . . ?
C19A C14A C15A 120.8(3) . . ?
C19A C14A C13A 119.2(3) . . ?
C15A C14A C13A 120.1(3) . . ?
O3A C15A C14A 120.4(3) . . ?
O3A C15A C16A 122.7(3) . . ?
C14A C15A C16A 116.9(3) . . ?
C17A C16A C15A 121.3(3) . . ?
C17A C16A C20A 114.8(3) . . ?
C15A C16A C20A 123.9(3) . . ?
C18A C17A C16A 119.7(3) . . ?
C17A C18A C19A 120.6(3) . . ?
C17A C18A Br2A 120.1(3) . . ?
C19A C18A Br2A 119.2(3) . . ?
C14A C19A C18A 120.7(3) . . ?
O4A C20A C16A 127.3(3) . . ?
C9A N1A C10A 109.0(3) . . ?
C9A N1A C8A 111.0(3) . . ?
C10A N1A C8A 109.4(3) . . ?
C9A N1A Zn1 115.5(2) . . ?
C10A N1A Zn1 106.6(2) . . ?
C8A N1A Zn1 105.19(19) . . ?
C11A N2A C13A 107.4(3) . . ?
C11A N2A C12A 109.6(3) . . ?
C13A N2A C12A 110.7(3) . . ?
C11A N2A Zn1 107.4(2) . . ?
C13A N2A Zn1 112.5(2) . . ?
C12A N2A Zn1 109.1(2) . . ?
C1A O1A Eu1 133.1(2) . . ?
C3A O2A Zn1 126.6(2) . . ?
C3A O2A Eu1 133.5(2) . . ?
Zn1 O2A Eu1 98.77(9) . . ?
C15A O3A Zn1 124.8(2) . . ?
C15A O3A Eu1 135.2(2) . . ?
Zn1 O3A Eu1 98.12(9) . . ?
C20A O4A Eu1 135.1(2) . . ?
O3C N1C O2C 122.7(3) . . ?
O3C N1C O1C 120.9(3) . . ?
O2C N1C O1C 116.4(3) . . ?
O3C N1C Eu1 170.8(2) . . ?
O2C N1C Eu1 59.56(16) . . ?
O1C N1C Eu1 57.57(15) . . ?
N1C O1C Eu1 96.66(18) . . ?
N1C O2C Eu1 95.04(18) . . ?
O3D N1D O1D 121.5(4) . . ?
O3D N1D O2D 122.3(3) . . ?
O1D N1D O2D 116.2(3) . . ?
O3D N1D Eu1 173.3(3) . . ?
O1D N1D Eu1 58.90(17) . . ?
O2D N1D Eu1 57.81(17) . . ?
N1D O1D Eu1 95.6(2) . . ?
N1D O2D Eu1 96.6(2) . . ?
O2P C1P O1P 124.6(3) . . ?
O2P C1P C2P 118.2(3) . . ?
O1P C1P C2P 117.1(3) . . ?
C1P O1P Zn1 122.2(2) . . ?
C1P O2P Eu1 143.0(2) . . ?
N1E C1E C2E 178.9(5) . . ?

_refine_diff_density_max         2.441
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.109

_shelxl_version_number           2014-3

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound_5
_database_code_depnum_ccdc_archive 'CCDC 1453386'
_audit_update_record             
;
2016-02-15 deposited with the CCDC.
2016-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H26 Br2 Gd N5 O12 Zn'
_chemical_formula_weight         958.94

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'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.4496(5)
_cell_length_b                   14.7776(5)
_cell_length_c                   16.0073(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.051(3)
_cell_angle_gamma                90
_cell_volume                     3181.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9051
_cell_measurement_theta_min      1.08719
_cell_measurement_theta_max      28.9087

_exptl_crystal_description       Prismatic
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.002
_exptl_crystal_F_000             1860
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    5.400
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.516
_exptl_absorpt_correction_T_max  0.714
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20632
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.876
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             5574
_reflns_number_gt                4651
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0509P)²+7.3162P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5574
_refine_ls_number_parameters     410
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.0989
_refine_ls_wR_factor_gt          0.0930
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.50244(5) 0.30109(4) 0.71140(4) 0.01467(16) Uani 1 1 d . . . . .
Gd1 Gd 0.66304(2) 0.17780(2) 0.83190(2) 0.01667(10) Uani 1 1 d . . . . .
Br1A Br 0.62173(4) 0.67470(4) 1.01126(4) 0.02371(16) Uani 1 1 d . . . . .
Br2A Br 0.63054(4) -0.01988(4) 0.37221(4) 0.02274(15) Uani 1 1 d . . . . .
C1A C 0.6474(4) 0.3209(4) 0.9915(4) 0.0196(13) Uani 1 1 d . . . . .
H1A H 0.6585 0.3288 1.0485 0.024 Uiso 1 1 calc R U . . .
C2A C 0.6270(4) 0.4019(4) 0.9441(3) 0.0165(12) Uani 1 1 d . . . . .
C3A C 0.5999(4) 0.4023(4) 0.8575(4) 0.0165(12) Uani 1 1 d . . . . .
C4A C 0.5732(4) 0.4868(4) 0.8224(4) 0.0171(12) Uani 1 1 d . . . . .
C5A C 0.5787(4) 0.5654(4) 0.8699(4) 0.0184(12) Uani 1 1 d . . . . .
H5A H 0.5607 0.6203 0.8457 0.022 Uiso 1 1 calc R U . . .
C6A C 0.6101(4) 0.5635(4) 0.9518(4) 0.0181(12) Uani 1 1 d . . . . .
C7A C 0.6327(4) 0.4829(4) 0.9892(4) 0.0178(12) Uani 1 1 d . . . . .
H7A H 0.6521 0.4818 1.0453 0.021 Uiso 1 1 calc R U . . .
C8A C 0.5368(4) 0.4937(4) 0.7341(4) 0.0188(12) Uani 1 1 d . . . . .
H8A1 H 0.5202 0.5563 0.7221 0.023 Uiso 1 1 calc R U . . .
H8A2 H 0.5902 0.4764 0.6974 0.023 Uiso 1 1 calc R U . . .
C9A C 0.3702(4) 0.4532(4) 0.7760(4) 0.0206(13) Uani 1 1 d . . . . .
H9A1 H 0.3566 0.5169 0.7784 0.031 Uiso 1 1 calc R U . . .
H9A2 H 0.3922 0.4324 0.8301 0.031 Uiso 1 1 calc R U . . .
H9A3 H 0.3109 0.4214 0.7594 0.031 Uiso 1 1 calc R U . . .
C10A C 0.4091(4) 0.4563(4) 0.6303(4) 0.0211(13) Uani 1 1 d . . . . .
H10A H 0.4058 0.5213 0.6223 0.025 Uiso 1 1 calc R U . . .
H10B H 0.3422 0.4322 0.6242 0.025 Uiso 1 1 calc R U . . .
C11A C 0.4743(4) 0.4152(4) 0.5653(4) 0.0202(13) Uani 1 1 d . . . . .
H11A H 0.4439 0.4234 0.5104 0.024 Uiso 1 1 calc R U . . .
H11B H 0.5383 0.4455 0.5660 0.024 Uiso 1 1 calc R U . . .
C12A C 0.3995(4) 0.2670(4) 0.5504(4) 0.0230(13) Uani 1 1 d . . . . .
H12A H 0.3405 0.2931 0.5731 0.035 Uiso 1 1 calc R U . . .
H12B H 0.4044 0.2047 0.5672 0.035 Uiso 1 1 calc R U . . .
H12C H 0.3962 0.2705 0.4906 0.035 Uiso 1 1 calc R U . . .
C13A C 0.5787(4) 0.2882(4) 0.5374(4) 0.0195(13) Uani 1 1 d . . . . .
H13A H 0.6359 0.3203 0.5604 0.023 Uiso 1 1 calc R U . . .
H13B H 0.5717 0.3046 0.4789 0.023 Uiso 1 1 calc R U . . .
C14A C 0.5971(4) 0.1884(4) 0.5440(4) 0.0161(12) Uani 1 1 d . . . . .
C15A C 0.6136(4) 0.1482(4) 0.6219(3) 0.0145(11) Uani 1 1 d . . . . .
C16A C 0.6354(4) 0.0540(4) 0.6233(3) 0.0155(12) Uani 1 1 d . . . . .
C17A C 0.6365(4) 0.0039(4) 0.5484(4) 0.0184(12) Uani 1 1 d . . . . .
H17A H 0.6479 -0.0581 0.5500 0.022 Uiso 1 1 calc R U . . .
C18A C 0.6212(4) 0.0456(4) 0.4744(3) 0.0173(12) Uani 1 1 d . . . . .
C19A C 0.6008(4) 0.1380(4) 0.4710(4) 0.0187(12) Uani 1 1 d . . . . .
H19A H 0.5897 0.1660 0.4196 0.022 Uiso 1 1 calc R U . . .
C20A C 0.6557(4) 0.0029(4) 0.6985(4) 0.0221(13) Uani 1 1 d . . . . .
H20A H 0.6610 -0.0595 0.6921 0.027 Uiso 1 1 calc R U . . .
N1A N 0.4484(3) 0.4363(3) 0.7150(3) 0.0168(10) Uani 1 1 d . . . . .
N2A N 0.4884(4) 0.3174(3) 0.5820(3) 0.0177(10) Uani 1 1 d . . . . .
O1A O 0.6518(3) 0.2433(3) 0.9661(2) 0.0220(9) Uani 1 1 d . . . . .
O2A O 0.5972(3) 0.3274(2) 0.8117(2) 0.0163(8) Uani 1 1 d . . . . .
O3A O 0.6083(3) 0.1967(2) 0.6916(2) 0.0185(9) Uani 1 1 d . . . . .
O4A O 0.6666(3) 0.0319(3) 0.7691(3) 0.0255(10) Uani 1 1 d . . . . .
N1C N 0.8597(4) 0.2491(4) 0.7978(3) 0.0281(12) Uani 1 1 d . . . . .
O1C O 0.8082(3) 0.2819(3) 0.8558(3) 0.0251(9) Uani 1 1 d . . . . .
O2C O 0.8160(3) 0.1929(3) 0.7498(3) 0.0312(10) Uani 1 1 d . . . . .
O3C O 0.9461(4) 0.2714(4) 0.7883(4) 0.0555(15) Uani 1 1 d . . . . .
N1D N 0.7411(4) 0.0365(3) 0.9417(3) 0.0218(11) Uani 1 1 d . . . . .
O1D O 0.7978(3) 0.0891(3) 0.9009(3) 0.0253(10) Uani 1 1 d . . . . .
O2D O 0.6496(3) 0.0543(3) 0.9399(3) 0.0237(9) Uani 1 1 d . . . . .
O3D O 0.7748(3) -0.0294(3) 0.9784(3) 0.0319(11) Uani 1 1 d . . . . .
C1P C 0.4112(4) 0.1702(4) 0.8146(4) 0.0192(13) Uani 1 1 d . . . . .
C2P C 0.3210(4) 0.1216(4) 0.8471(4) 0.0291(15) Uani 1 1 d . . . . .
H2P1 H 0.3152 0.0634 0.8208 0.044 Uiso 1 1 calc R U . . .
H2P2 H 0.2624 0.1566 0.8347 0.044 Uiso 1 1 calc R U . . .
H2P3 H 0.3279 0.1138 0.9065 0.044 Uiso 1 1 calc R U . . .
O1P O 0.3960(3) 0.2275(2) 0.7572(2) 0.0187(9) Uani 1 1 d . . . . .
O2P O 0.4944(3) 0.1509(3) 0.8460(2) 0.0208(9) Uani 1 1 d . . . . .
C1E C 0.5985(6) 0.1328(5) 1.1344(5) 0.0424(18) Uani 1 1 d . . . . .
C2E C 0.5019(6) 0.1060(6) 1.0979(6) 0.054(2) Uani 1 1 d . . . . .
H2E1 H 0.5021 0.1159 1.0387 0.082 Uiso 1 1 calc R U . . .
H2E2 H 0.4502 0.1414 1.1223 0.082 Uiso 1 1 calc R U . . .
H2E3 H 0.4904 0.0430 1.1090 0.082 Uiso 1 1 calc R U . . .
N1E N 0.6734(6) 0.1552(6) 1.1595(5) 0.066(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1P 1.951(4) . ?
Zn1 O2A 2.069(4) . ?
Zn1 N2A 2.090(5) . ?
Zn1 N1A 2.127(4) . ?
Zn1 O3A 2.127(4) . ?
Zn1 Gd1 3.3990(7) . ?
Gd1 O2P 2.318(4) . ?
Gd1 O1A 2.364(4) . ?
Gd1 O3A 2.367(4) . ?
Gd1 O4A 2.380(4) . ?
Gd1 O2A 2.401(4) . ?
Gd1 O2C 2.472(4) . ?
Gd1 O1D 2.480(4) . ?
Gd1 O1C 2.509(4) . ?
Gd1 O2D 2.523(4) . ?
Gd1 N1C 2.908(5) . ?
Gd1 N1D 2.913(5) . ?
Br1A C6A 1.904(5) . ?
Br2A C18A 1.907(5) . ?
C1A O1A 1.218(7) . ?
C1A C2A 1.441(8) . ?
C2A C7A 1.400(8) . ?
C2A C3A 1.428(8) . ?
C3A O2A 1.327(6) . ?
C3A C4A 1.413(8) . ?
C4A C5A 1.389(8) . ?
C4A C8A 1.491(8) . ?
C5A C6A 1.369(8) . ?
C6A C7A 1.365(8) . ?
C8A N1A 1.489(7) . ?
C9A N1A 1.470(7) . ?
C10A N1A 1.476(7) . ?
C10A C11A 1.501(8) . ?
C11A N2A 1.481(7) . ?
C12A N2A 1.490(7) . ?
C13A N2A 1.484(7) . ?
C13A C14A 1.499(8) . ?
C14A C19A 1.388(8) . ?
C14A C15A 1.395(8) . ?
C15A O3A 1.329(6) . ?
C15A C16A 1.423(8) . ?
C16A C17A 1.410(8) . ?
C16A C20A 1.442(8) . ?
C17A C18A 1.347(8) . ?
C18A C19A 1.394(8) . ?
C20A O4A 1.215(7) . ?
N1C O3C 1.219(7) . ?
N1C O1C 1.265(6) . ?
N1C O2C 1.269(7) . ?
N1D O3D 1.220(6) . ?
N1D O2D 1.258(6) . ?
N1D O1D 1.277(6) . ?
C1P O2P 1.250(7) . ?
C1P O1P 1.264(7) . ?
C1P C2P 1.510(8) . ?
C1E N1E 1.127(10) . ?
C1E C2E 1.469(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1P Zn1 O2A 104.99(16) . . ?
O1P Zn1 N2A 112.53(17) . . ?
O2A Zn1 N2A 142.25(17) . . ?
O1P Zn1 N1A 105.06(17) . . ?
O2A Zn1 N1A 90.50(15) . . ?
N2A Zn1 N1A 83.87(17) . . ?
O1P Zn1 O3A 98.58(15) . . ?
O2A Zn1 O3A 81.22(14) . . ?
N2A Zn1 O3A 89.14(16) . . ?
N1A Zn1 O3A 156.25(16) . . ?
O1P Zn1 Gd1 87.18(11) . . ?
O2A Zn1 Gd1 44.29(10) . . ?
N2A Zn1 Gd1 132.01(13) . . ?
N1A Zn1 Gd1 134.61(12) . . ?
O3A Zn1 Gd1 43.57(10) . . ?
O2P Gd1 O1A 84.40(14) . . ?
O2P Gd1 O3A 79.90(13) . . ?
O1A Gd1 O3A 142.17(13) . . ?
O2P Gd1 O4A 85.04(14) . . ?
O1A Gd1 O4A 139.21(14) . . ?
O3A Gd1 O4A 73.42(13) . . ?
O2P Gd1 O2A 79.14(13) . . ?
O1A Gd1 O2A 73.46(13) . . ?
O3A Gd1 O2A 69.90(12) . . ?
O4A Gd1 O2A 141.98(13) . . ?
O2P Gd1 O2C 153.22(14) . . ?
O1A Gd1 O2C 120.95(14) . . ?
O3A Gd1 O2C 74.47(14) . . ?
O4A Gd1 O2C 80.42(15) . . ?
O2A Gd1 O2C 98.85(14) . . ?
O2P Gd1 O1D 125.08(13) . . ?
O1A Gd1 O1D 82.56(13) . . ?
O3A Gd1 O1D 134.18(13) . . ?
O4A Gd1 O1D 71.86(13) . . ?
O2A Gd1 O1D 144.23(13) . . ?
O2C Gd1 O1D 71.09(14) . . ?
O2P Gd1 O1C 148.22(14) . . ?
O1A Gd1 O1C 70.93(14) . . ?
O3A Gd1 O1C 107.43(13) . . ?
O4A Gd1 O1C 126.74(14) . . ?
O2A Gd1 O1C 74.91(13) . . ?
O2C Gd1 O1C 51.16(14) . . ?
O1D Gd1 O1C 72.32(13) . . ?
O2P Gd1 O2D 74.15(13) . . ?
O1A Gd1 O2D 70.54(13) . . ?
O3A Gd1 O2D 135.29(13) . . ?
O4A Gd1 O2D 68.67(13) . . ?
O2A Gd1 O2D 136.66(13) . . ?
O2C Gd1 O2D 120.05(14) . . ?
O1D Gd1 O2D 51.20(13) . . ?
O1C Gd1 O2D 113.87(13) . . ?
O2P Gd1 N1C 167.25(14) . . ?
O1A Gd1 N1C 95.50(14) . . ?
O3A Gd1 N1C 92.71(14) . . ?
O4A Gd1 N1C 102.92(15) . . ?
O2A Gd1 N1C 88.59(14) . . ?
O2C Gd1 N1C 25.68(14) . . ?
O1D Gd1 N1C 67.38(14) . . ?
O1C Gd1 N1C 25.66(14) . . ?
O2D Gd1 N1C 117.89(14) . . ?
O2P Gd1 N1D 99.27(14) . . ?
O1A Gd1 N1D 76.93(13) . . ?
O3A Gd1 N1D 139.42(13) . . ?
O4A Gd1 N1D 66.13(13) . . ?
O2A Gd1 N1D 150.36(13) . . ?
O2C Gd1 N1D 95.24(15) . . ?
O1D Gd1 N1D 25.83(13) . . ?
O1C Gd1 N1D 94.43(13) . . ?
O2D Gd1 N1D 25.50(13) . . ?
N1C Gd1 N1D 93.11(14) . . ?
O2P Gd1 Zn1 62.23(9) . . ?
O1A Gd1 Zn1 104.21(9) . . ?
O3A Gd1 Zn1 38.27(9) . . ?
O4A Gd1 Zn1 105.29(9) . . ?
O2A Gd1 Zn1 36.99(8) . . ?
O2C Gd1 Zn1 100.15(11) . . ?
O1D Gd1 Zn1 171.02(10) . . ?
O1C Gd1 Zn1 104.01(9) . . ?
O2D Gd1 Zn1 136.37(9) . . ?
N1C Gd1 Zn1 105.66(10) . . ?
N1D Gd1 Zn1 160.90(10) . . ?
O1A C1A C2A 128.0(6) . . ?
C7A C2A C3A 120.6(5) . . ?
C7A C2A C1A 115.5(5) . . ?
C3A C2A C1A 123.9(5) . . ?
O2A C3A C4A 120.9(5) . . ?
O2A C3A C2A 122.4(5) . . ?
C4A C3A C2A 116.7(5) . . ?
C5A C4A C3A 120.7(5) . . ?
C5A C4A C8A 118.4(5) . . ?
C3A C4A C8A 120.9(5) . . ?
C6A C5A C4A 121.3(5) . . ?
C7A C6A C5A 120.0(5) . . ?
C7A C6A Br1A 121.2(4) . . ?
C5A C6A Br1A 118.8(4) . . ?
C6A C7A C2A 120.6(5) . . ?
N1A C8A C4A 113.8(5) . . ?
N1A C10A C11A 110.6(4) . . ?
N2A C11A C10A 110.1(5) . . ?
N2A C13A C14A 112.8(5) . . ?
C19A C14A C15A 121.1(5) . . ?
C19A C14A C13A 118.5(5) . . ?
C15A C14A C13A 120.3(5) . . ?
O3A C15A C14A 120.7(5) . . ?
O3A C15A C16A 121.9(5) . . ?
C14A C15A C16A 117.4(5) . . ?
C17A C16A C15A 120.4(5) . . ?
C17A C16A C20A 115.4(5) . . ?
C15A C16A C20A 124.2(5) . . ?
C18A C17A C16A 120.2(5) . . ?
C17A C18A C19A 120.7(5) . . ?
C17A C18A Br2A 120.7(4) . . ?
C19A C18A Br2A 118.6(4) . . ?
C14A C19A C18A 120.2(5) . . ?
O4A C20A C16A 127.5(5) . . ?
C9A N1A C10A 109.2(4) . . ?
C9A N1A C8A 110.2(4) . . ?
C10A N1A C8A 110.2(4) . . ?
C9A N1A Zn1 115.3(3) . . ?
C10A N1A Zn1 106.3(3) . . ?
C8A N1A Zn1 105.6(3) . . ?
C11A N2A C13A 107.5(4) . . ?
C11A N2A C12A 109.1(4) . . ?
C13A N2A C12A 110.5(4) . . ?
C11A N2A Zn1 107.5(3) . . ?
C13A N2A Zn1 112.5(3) . . ?
C12A N2A Zn1 109.6(4) . . ?
C1A O1A Gd1 133.9(4) . . ?
C3A O2A Zn1 126.5(3) . . ?
C3A O2A Gd1 133.5(3) . . ?
Zn1 O2A Gd1 98.72(14) . . ?
C15A O3A Zn1 124.2(3) . . ?
C15A O3A Gd1 135.4(3) . . ?
Zn1 O3A Gd1 98.16(15) . . ?
C20A O4A Gd1 135.1(4) . . ?
O3C N1C O1C 121.6(5) . . ?
O3C N1C O2C 122.2(6) . . ?
O1C N1C O2C 116.2(5) . . ?
O3C N1C Gd1 173.1(5) . . ?
O1C N1C Gd1 59.3(3) . . ?
O2C N1C Gd1 57.6(3) . . ?
N1C O1C Gd1 95.1(3) . . ?
N1C O2C Gd1 96.8(3) . . ?
O3D N1D O2D 122.2(5) . . ?
O3D N1D O1D 120.7(5) . . ?
O2D N1D O1D 117.0(4) . . ?
O3D N1D Gd1 171.6(4) . . ?
O2D N1D Gd1 59.7(3) . . ?
O1D N1D Gd1 57.8(2) . . ?
N1D O1D Gd1 96.3(3) . . ?
N1D O2D Gd1 94.8(3) . . ?
O2P C1P O1P 125.1(5) . . ?
O2P C1P C2P 118.2(5) . . ?
O1P C1P C2P 116.7(5) . . ?
C1P O1P Zn1 122.5(4) . . ?
C1P O2P Gd1 142.4(4) . . ?
N1E C1E C2E 177.3(9) . . ?

_refine_diff_density_max         2.148
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.166

_shelxl_version_number           2014-3

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound_6
_database_code_depnum_ccdc_archive 'CCDC 1453387'
_audit_update_record             
;
2016-02-15 deposited with the CCDC.
2016-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H26 Br2 N5 O12 Tb Zn'
_chemical_formula_weight         960.61

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'
Br Br -0.2901 2.4595 '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'
Tb Tb -0.1723 4.1537 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.5017(6)
_cell_length_b                   14.7618(4)
_cell_length_c                   15.9579(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.315(4)
_cell_angle_gamma                90
_cell_volume                     3179.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7058
_cell_measurement_theta_min      1.9910
_cell_measurement_theta_max      27.6420

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.007
_exptl_crystal_F_000             1864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    5.540
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76539
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25531
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.880
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6584
_reflns_number_gt                5277
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0340P)²+8.2154P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6584
_refine_ls_number_parameters     410
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0875
_refine_ls_wR_factor_gt          0.0807
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Tb1 Tb 0.33856(2) 0.32248(2) 0.66998(2) 0.01746(8) Uani 1 1 d . . . . .
Br1A Br 0.37813(4) -0.17455(4) 0.48921(3) 0.02547(13) Uani 1 1 d . . . . .
Br2A Br 0.36919(4) 0.52015(4) 1.13131(3) 0.02393(13) Uani 1 1 d . . . . .
Zn1 Zn 0.49983(5) 0.20031(4) 0.78953(4) 0.01942(14) Uani 1 1 d . . . . .
O1D O 0.2031(3) 0.4094(2) 0.6025(2) 0.0250(9) Uani 1 1 d . . . . .
O3A O 0.3947(3) 0.3049(2) 0.8098(2) 0.0188(8) Uani 1 1 d . . . . .
O2A O 0.4043(2) 0.1739(2) 0.6890(2) 0.0172(7) Uani 1 1 d . . . . .
O4A O 0.3353(3) 0.4686(2) 0.7319(2) 0.0282(9) Uani 1 1 d . . . . .
O2P O 0.5056(3) 0.3503(2) 0.6543(2) 0.0225(8) Uani 1 1 d . . . . .
O1C O 0.1882(3) 0.3077(3) 0.7544(2) 0.0312(9) Uani 1 1 d . . . . .
O1A O 0.3470(3) 0.2580(2) 0.5354(2) 0.0215(8) Uani 1 1 d . . . . .
O2C O 0.1948(3) 0.2187(2) 0.6477(2) 0.0247(8) Uani 1 1 d . . . . .
O1P O 0.6053(3) 0.2737(2) 0.7427(2) 0.0237(8) Uani 1 1 d . . . . .
O2D O 0.3495(3) 0.4458(2) 0.5615(2) 0.0234(8) Uani 1 1 d . . . . .
N2A N 0.5136(3) 0.1839(3) 0.9202(3) 0.0203(10) Uani 1 1 d . . . . .
N1A N 0.5540(3) 0.0649(3) 0.7857(3) 0.0202(10) Uani 1 1 d . . . . .
N1D N 0.2580(3) 0.4635(3) 0.5613(3) 0.0231(10) Uani 1 1 d . . . . .
O3D O 0.2230(3) 0.5287(3) 0.5239(3) 0.0328(10) Uani 1 1 d . . . . .
C1P C 0.5901(4) 0.3309(4) 0.6840(3) 0.0241(12) Uani 1 1 d . . . . .
C16A C 0.3659(4) 0.4475(3) 0.8789(3) 0.0172(11) Uani 1 1 d . . . . .
C9A C 0.6325(4) 0.0476(4) 0.7240(3) 0.0245(12) Uani 1 1 d . . . . .
H9AA H 0.6094 0.0673 0.6682 0.037 Uiso 1 1 calc R U . . .
H9AB H 0.6475 -0.0173 0.7227 0.037 Uiso 1 1 calc R U . . .
H9AC H 0.6924 0.0814 0.7403 0.037 Uiso 1 1 calc R U . . .
C18A C 0.3798(4) 0.4543(3) 1.0288(3) 0.0180(11) Uani 1 1 d . . . . .
C1A C 0.3512(4) 0.1800(4) 0.5093(3) 0.0210(11) Uani 1 1 d . . . . .
H1A H 0.3387 0.1721 0.4509 0.025 Uiso 1 1 calc R U . . .
C15A C 0.3879(4) 0.3533(3) 0.8793(3) 0.0178(11) Uani 1 1 d . . . . .
O3C O 0.0598(4) 0.2260(4) 0.7190(4) 0.0616(15) Uani 1 1 d . . . . .
C8A C 0.4653(4) 0.0074(3) 0.7675(3) 0.0210(11) Uani 1 1 d . . . . .
H8AA H 0.4114 0.0257 0.8049 0.025 Uiso 1 1 calc R U . . .
H8AB H 0.4821 -0.0565 0.7801 0.025 Uiso 1 1 calc R U . . .
C11A C 0.5281(4) 0.0856(3) 0.9362(3) 0.0220(12) Uani 1 1 d . . . . .
H11A H 0.4631 0.0545 0.9348 0.026 Uiso 1 1 calc R U . . .
H11B H 0.5587 0.0768 0.9926 0.026 Uiso 1 1 calc R U . . .
C20A C 0.3448(4) 0.4981(4) 0.8034(3) 0.0229(12) Uani 1 1 d . . . . .
H20A H 0.3374 0.5617 0.8097 0.027 Uiso 1 1 calc R U . . .
N1C N 0.1447(4) 0.2504(3) 0.7073(3) 0.0317(12) Uani 1 1 d . . . . .
C4A C 0.4290(4) 0.0142(3) 0.6787(3) 0.0195(11) Uani 1 1 d . . . . .
C17A C 0.3629(4) 0.4975(3) 0.9541(3) 0.0186(11) Uani 1 1 d . . . . .
H17A H 0.3494 0.5606 0.9528 0.022 Uiso 1 1 calc R U . . .
C3A C 0.4013(4) 0.0990(3) 0.6433(3) 0.0198(11) Uani 1 1 d . . . . .
C5A C 0.4235(4) -0.0650(3) 0.6311(3) 0.0204(11) Uani 1 1 d . . . . .
H5A H 0.4430 -0.1210 0.6557 0.025 Uiso 1 1 calc R U . . .
C19A C 0.3996(4) 0.3624(3) 1.0318(3) 0.0181(11) Uani 1 1 d . . . . .
H19A H 0.4104 0.3335 1.0844 0.022 Uiso 1 1 calc R U . . .
C12A C 0.6017(4) 0.2354(4) 0.9518(4) 0.0248(12) Uani 1 1 d . . . . .
H12A H 0.6618 0.2097 0.9280 0.037 Uiso 1 1 calc R U . . .
H12B H 0.6059 0.2313 1.0131 0.037 Uiso 1 1 calc R U . . .
H12C H 0.5954 0.2990 0.9351 0.037 Uiso 1 1 calc R U . . .
C6A C 0.3901(4) -0.0631(3) 0.5488(3) 0.0198(11) Uani 1 1 d . . . . .
C14A C 0.4038(4) 0.3121(3) 0.9587(3) 0.0192(11) Uani 1 1 d . . . . .
C13A C 0.4230(4) 0.2123(3) 0.9643(3) 0.0222(12) Uani 1 1 d . . . . .
H13A H 0.4297 0.1949 1.0240 0.027 Uiso 1 1 calc R U . . .
H13B H 0.3653 0.1795 0.9399 0.027 Uiso 1 1 calc R U . . .
C2A C 0.3727(4) 0.0991(3) 0.5565(3) 0.0161(10) Uani 1 1 d . . . . .
C7A C 0.3672(4) 0.0176(3) 0.5105(3) 0.0187(11) Uani 1 1 d . . . . .
H7A H 0.3476 0.0186 0.4529 0.022 Uiso 1 1 calc R U . . .
C10A C 0.5939(4) 0.0451(3) 0.8707(3) 0.0224(12) Uani 1 1 d . . . . .
H10A H 0.6615 0.0706 0.8771 0.027 Uiso 1 1 calc R U . . .
H10B H 0.5983 -0.0213 0.8789 0.027 Uiso 1 1 calc R U . . .
C2P C 0.6771(4) 0.3794(4) 0.6505(4) 0.0373(15) Uani 1 1 d . . . . .
H2PA H 0.6700 0.3843 0.5894 0.056 Uiso 1 1 calc R U . . .
H2PB H 0.7377 0.3458 0.6650 0.056 Uiso 1 1 calc R U . . .
H2PC H 0.6810 0.4402 0.6751 0.056 Uiso 1 1 calc R U . . .
C2E C 0.4963(5) 0.3955(5) 0.4033(5) 0.0506(19) Uani 1 1 d . . . . .
H2EA H 0.5502 0.3603 0.3792 0.076 Uiso 1 1 calc R U . . .
H2EB H 0.4964 0.3865 0.4641 0.076 Uiso 1 1 calc R U . . .
H2EC H 0.5059 0.4599 0.3910 0.076 Uiso 1 1 calc R U . . .
C1E C 0.4023(6) 0.3656(5) 0.3671(4) 0.0429(17) Uani 1 1 d . . . . .
N1E N 0.3289(5) 0.3416(5) 0.3391(4) 0.066(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O2P 2.312(4) . ?
Tb1 O3A 2.354(3) . ?
Tb1 O1A 2.355(3) . ?
Tb1 O4A 2.373(4) . ?
Tb1 O2A 2.384(3) . ?
Tb1 O1D 2.462(4) . ?
Tb1 O1C 2.472(4) . ?
Tb1 O2C 2.492(4) . ?
Tb1 O2D 2.518(4) . ?
Tb1 N1C 2.900(5) . ?
Tb1 N1D 2.904(4) . ?
Tb1 Zn1 3.3827(6) . ?
Br1A C6A 1.905(5) . ?
Br2A C18A 1.911(5) . ?
Zn1 O1P 1.952(4) . ?
Zn1 O2A 2.072(3) . ?
Zn1 N2A 2.103(4) . ?
Zn1 O3A 2.127(3) . ?
Zn1 N1A 2.130(4) . ?
O1D N1D 1.282(6) . ?
O3A C15A 1.325(6) . ?
O2A C3A 1.324(6) . ?
O4A C20A 1.225(6) . ?
O2P C1P 1.258(6) . ?
O1C N1C 1.267(6) . ?
O1A C1A 1.225(6) . ?
O2C N1C 1.270(6) . ?
O1P C1P 1.274(6) . ?
O2D N1D 1.262(6) . ?
N2A C11A 1.485(6) . ?
N2A C13A 1.485(7) . ?
N2A C12A 1.490(6) . ?
N1A C10A 1.479(6) . ?
N1A C9A 1.485(7) . ?
N1A C8A 1.491(7) . ?
N1D O3D 1.223(5) . ?
C1P C2P 1.486(8) . ?
C16A C17A 1.409(7) . ?
C16A C15A 1.422(7) . ?
C16A C20A 1.441(7) . ?
C18A C17A 1.368(7) . ?
C18A C19A 1.383(7) . ?
C1A C2A 1.439(7) . ?
C15A C14A 1.417(7) . ?
O3C N1C 1.219(6) . ?
C8A C4A 1.493(7) . ?
C11A C10A 1.511(7) . ?
C4A C5A 1.394(7) . ?
C4A C3A 1.420(7) . ?
C3A C2A 1.430(7) . ?
C5A C6A 1.379(7) . ?
C19A C14A 1.384(7) . ?
C6A C7A 1.371(7) . ?
C14A C13A 1.498(7) . ?
C2A C7A 1.410(7) . ?
C2E C1E 1.451(10) . ?
C1E N1E 1.135(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2P Tb1 O3A 80.10(13) . . ?
O2P Tb1 O1A 84.58(13) . . ?
O3A Tb1 O1A 142.99(12) . . ?
O2P Tb1 O4A 84.91(14) . . ?
O3A Tb1 O4A 73.39(12) . . ?
O1A Tb1 O4A 138.53(12) . . ?
O2P Tb1 O2A 79.38(12) . . ?
O3A Tb1 O2A 70.54(11) . . ?
O1A Tb1 O2A 73.64(12) . . ?
O4A Tb1 O2A 142.54(12) . . ?
O2P Tb1 O1D 125.25(12) . . ?
O3A Tb1 O1D 133.77(12) . . ?
O1A Tb1 O1D 82.13(12) . . ?
O4A Tb1 O1D 71.80(12) . . ?
O2A Tb1 O1D 143.74(12) . . ?
O2P Tb1 O1C 152.88(13) . . ?
O3A Tb1 O1C 74.00(13) . . ?
O1A Tb1 O1C 121.28(13) . . ?
O4A Tb1 O1C 80.19(14) . . ?
O2A Tb1 O1C 99.07(13) . . ?
O1D Tb1 O1C 70.91(13) . . ?
O2P Tb1 O2C 148.49(13) . . ?
O3A Tb1 O2C 107.47(12) . . ?
O1A Tb1 O2C 71.04(12) . . ?
O4A Tb1 O2C 126.60(13) . . ?
O2A Tb1 O2C 74.87(12) . . ?
O1D Tb1 O2C 71.92(12) . . ?
O1C Tb1 O2C 51.45(13) . . ?
O2P Tb1 O2D 74.01(12) . . ?
O3A Tb1 O2D 135.10(12) . . ?
O1A Tb1 O2D 70.15(12) . . ?
O4A Tb1 O2D 68.39(12) . . ?
O2A Tb1 O2D 136.48(12) . . ?
O1D Tb1 O2D 51.51(12) . . ?
O1C Tb1 O2D 120.03(13) . . ?
O2C Tb1 O2D 113.83(12) . . ?
O2P Tb1 N1C 167.13(13) . . ?
O3A Tb1 N1C 92.15(14) . . ?
O1A Tb1 N1C 95.85(13) . . ?
O4A Tb1 N1C 102.83(14) . . ?
O2A Tb1 N1C 88.38(13) . . ?
O1D Tb1 N1C 67.40(13) . . ?
O1C Tb1 N1C 25.74(13) . . ?
O2C Tb1 N1C 25.84(12) . . ?
O2D Tb1 N1C 118.27(13) . . ?
O2P Tb1 N1D 99.26(13) . . ?
O3A Tb1 N1D 138.83(12) . . ?
O1A Tb1 N1D 76.74(12) . . ?
O4A Tb1 N1D 65.61(12) . . ?
O2A Tb1 N1D 150.35(12) . . ?
O1D Tb1 N1D 26.00(12) . . ?
O1C Tb1 N1D 95.04(14) . . ?
O2C Tb1 N1D 94.35(12) . . ?
O2D Tb1 N1D 25.68(12) . . ?
N1C Tb1 N1D 93.33(14) . . ?
O2P Tb1 Zn1 62.52(9) . . ?
O3A Tb1 Zn1 38.52(8) . . ?
O1A Tb1 Zn1 104.76(8) . . ?
O4A Tb1 Zn1 105.51(9) . . ?
O2A Tb1 Zn1 37.28(8) . . ?
O1D Tb1 Zn1 170.63(9) . . ?
O1C Tb1 Zn1 99.88(10) . . ?
O2C Tb1 Zn1 104.00(9) . . ?
O2D Tb1 Zn1 136.53(8) . . ?
N1C Tb1 Zn1 105.14(10) . . ?
N1D Tb1 Zn1 161.10(9) . . ?
O1P Zn1 O2A 104.75(14) . . ?
O1P Zn1 N2A 113.26(16) . . ?
O2A Zn1 N2A 141.74(16) . . ?
O1P Zn1 O3A 98.63(15) . . ?
O2A Zn1 O3A 81.30(13) . . ?
N2A Zn1 O3A 88.71(15) . . ?
O1P Zn1 N1A 104.84(16) . . ?
O2A Zn1 N1A 90.50(14) . . ?
N2A Zn1 N1A 84.14(16) . . ?
O3A Zn1 N1A 156.42(16) . . ?
O1P Zn1 Tb1 87.35(11) . . ?
O2A Zn1 Tb1 44.17(9) . . ?
N2A Zn1 Tb1 131.44(12) . . ?
O3A Zn1 Tb1 43.56(9) . . ?
N1A Zn1 Tb1 134.51(11) . . ?
N1D O1D Tb1 96.6(3) . . ?
C15A O3A Zn1 125.3(3) . . ?
C15A O3A Tb1 135.0(3) . . ?
Zn1 O3A Tb1 97.92(13) . . ?
C3A O2A Zn1 126.5(3) . . ?
C3A O2A Tb1 133.7(3) . . ?
Zn1 O2A Tb1 98.55(13) . . ?
C20A O4A Tb1 135.2(3) . . ?
C1P O2P Tb1 142.9(4) . . ?
N1C O1C Tb1 96.4(3) . . ?
C1A O1A Tb1 133.9(3) . . ?
N1C O2C Tb1 95.3(3) . . ?
C1P O1P Zn1 122.9(4) . . ?
N1D O2D Tb1 94.5(3) . . ?
C11A N2A C13A 107.5(4) . . ?
C11A N2A C12A 109.8(4) . . ?
C13A N2A C12A 110.8(4) . . ?
C11A N2A Zn1 107.0(3) . . ?
C13A N2A Zn1 112.5(3) . . ?
C12A N2A Zn1 109.2(3) . . ?
C10A N1A C9A 108.9(4) . . ?
C10A N1A C8A 109.9(4) . . ?
C9A N1A C8A 110.8(4) . . ?
C10A N1A Zn1 106.1(3) . . ?
C9A N1A Zn1 115.6(3) . . ?
C8A N1A Zn1 105.4(3) . . ?
O3D N1D O2D 122.2(5) . . ?
O3D N1D O1D 121.2(5) . . ?
O2D N1D O1D 116.6(4) . . ?
O3D N1D Tb1 172.5(4) . . ?
O2D N1D Tb1 59.8(2) . . ?
O1D N1D Tb1 57.4(2) . . ?
O2P C1P O1P 123.9(5) . . ?
O2P C1P C2P 118.2(5) . . ?
O1P C1P C2P 117.9(5) . . ?
C17A C16A C15A 121.2(5) . . ?
C17A C16A C20A 115.5(5) . . ?
C15A C16A C20A 123.2(5) . . ?
C17A C18A C19A 121.0(5) . . ?
C17A C18A Br2A 119.7(4) . . ?
C19A C18A Br2A 119.2(4) . . ?
O1A C1A C2A 127.7(5) . . ?
O3A C15A C14A 120.4(4) . . ?
O3A C15A C16A 122.8(5) . . ?
C14A C15A C16A 116.8(4) . . ?
N1A C8A C4A 113.1(4) . . ?
N2A C11A C10A 110.1(4) . . ?
O4A C20A C16A 127.5(5) . . ?
O3C N1C O1C 122.1(5) . . ?
O3C N1C O2C 121.6(5) . . ?
O1C N1C O2C 116.3(5) . . ?
O3C N1C Tb1 174.6(5) . . ?
O1C N1C Tb1 57.9(3) . . ?
O2C N1C Tb1 58.8(3) . . ?
C5A C4A C3A 120.8(5) . . ?
C5A C4A C8A 118.3(5) . . ?
C3A C4A C8A 120.9(4) . . ?
C18A C17A C16A 119.4(5) . . ?
O2A C3A C4A 120.9(4) . . ?
O2A C3A C2A 122.5(4) . . ?
C4A C3A C2A 116.6(4) . . ?
C6A C5A C4A 120.9(5) . . ?
C18A C19A C14A 120.6(5) . . ?
C7A C6A C5A 120.5(5) . . ?
C7A C6A Br1A 120.8(4) . . ?
C5A C6A Br1A 118.7(4) . . ?
C19A C14A C15A 121.0(5) . . ?
C19A C14A C13A 119.1(5) . . ?
C15A C14A C13A 119.8(5) . . ?
N2A C13A C14A 113.1(4) . . ?
C7A C2A C3A 120.9(5) . . ?
C7A C2A C1A 115.4(4) . . ?
C3A C2A C1A 123.7(5) . . ?
C6A C7A C2A 120.0(5) . . ?
N1A C10A C11A 110.4(4) . . ?
N1E C1E C2E 179.5(8) . . ?

_refine_diff_density_max         1.903
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.148

_shelxl_version_number           2014-3

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound7
_database_code_depnum_ccdc_archive 'CCDC 1453388'
_audit_update_record             
;
2016-02-15 deposited with the CCDC.
2016-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H26 Br2 Dy N5 O12 Zn'
_chemical_formula_weight         964.19

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.5589(12)
_cell_length_b                   14.8592(11)
_cell_length_c                   15.8350(12)
_cell_angle_alpha                90
_cell_angle_beta                 90.618(3)
_cell_angle_gamma                90
_cell_volume                     3190.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9445
_cell_measurement_theta_min      1.8760
_cell_measurement_theta_max      27.8750

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.008
_exptl_crystal_F_000             1868
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    5.647
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68203
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22292
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.879
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             5617
_reflns_number_gt                4883
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0345P)²+6.7212P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5617
_refine_ls_number_parameters     410
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0786
_refine_ls_wR_factor_gt          0.0750
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.00186(4) 0.29792(4) 0.29109(3) 0.01773(13) Uani 1 1 d . . . . .
Dy1 Dy 0.84025(2) 0.17771(2) 0.17163(2) 0.01691(8) Uani 1 1 d . . . . .
Br1A Br 0.87758(4) 0.67263(3) -0.00734(3) 0.02905(14) Uani 1 1 d . . . . .
Br2A Br 0.86890(4) -0.02068(4) 0.63467(3) 0.02722(13) Uani 1 1 d . . . . .
C1A C 0.8528(4) 0.3195(3) 0.0106(3) 0.0242(11) Uani 1 1 d . . . . .
H1A H 0.8411 0.3274 -0.0469 0.029 Uiso 1 1 calc R U . . .
C2A C 0.8733(3) 0.3997(3) 0.0585(3) 0.0183(10) Uani 1 1 d . . . . .
C3A C 0.9027(3) 0.3994(3) 0.1459(3) 0.0180(10) Uani 1 1 d . . . . .
C4A C 0.9299(3) 0.4834(3) 0.1815(3) 0.0196(10) Uani 1 1 d . . . . .
C5A C 0.9239(3) 0.5620(3) 0.1341(3) 0.0214(11) Uani 1 1 d . . . . .
H5A H 0.9429 0.6162 0.1587 0.026 Uiso 1 1 calc R U . . .
C6A C 0.8906(3) 0.5615(3) 0.0512(3) 0.0208(10) Uani 1 1 d . . . . .
C7A C 0.8676(3) 0.4812(3) 0.0131(3) 0.0213(11) Uani 1 1 d . . . . .
H7A H 0.8481 0.4805 -0.0434 0.026 Uiso 1 1 calc R U . . .
C8A C 0.9661(4) 0.4898(3) 0.2714(3) 0.0225(11) Uani 1 1 d . . . . .
H8A1 H 0.9819 0.5520 0.2843 0.027 Uiso 1 1 calc R U . . .
H8A2 H 0.9139 0.4710 0.3089 0.027 Uiso 1 1 calc R U . . .
C9A C 1.1327(4) 0.4509(4) 0.2247(3) 0.0263(12) Uani 1 1 d . . . . .
H9A1 H 1.1097 0.4333 0.1695 0.039 Uiso 1 1 calc R U . . .
H9A2 H 1.1909 0.4173 0.2391 0.039 Uiso 1 1 calc R U . . .
H9A3 H 1.1479 0.5140 0.2246 0.039 Uiso 1 1 calc R U . . .
C10A C 1.0953(4) 0.4526(3) 0.3731(3) 0.0214(11) Uani 1 1 d . . . . .
H10A H 1.0992 0.5172 0.3811 0.026 Uiso 1 1 calc R U . . .
H10B H 1.1614 0.4281 0.3785 0.026 Uiso 1 1 calc R U . . .
C11A C 1.0304(4) 0.4121(3) 0.4394(3) 0.0219(11) Uani 1 1 d . . . . .
H11A H 1.0608 0.4202 0.4946 0.026 Uiso 1 1 calc R U . . .
H11B H 0.9672 0.4428 0.4392 0.026 Uiso 1 1 calc R U . . .
C12A C 1.1023(4) 0.2629(3) 0.4548(3) 0.0258(12) Uani 1 1 d . . . . .
H12A H 1.1061 0.2676 0.5152 0.039 Uiso 1 1 calc R U . . .
H12B H 1.1612 0.2872 0.4306 0.039 Uiso 1 1 calc R U . . .
H12C H 1.0958 0.2007 0.4390 0.039 Uiso 1 1 calc R U . . .
C13A C 0.9242(4) 0.2861(3) 0.4673(3) 0.0225(11) Uani 1 1 d . . . . .
H13A H 0.8683 0.3182 0.4432 0.027 Uiso 1 1 calc R U . . .
H13B H 0.9300 0.3032 0.5262 0.027 Uiso 1 1 calc R U . . .
C14A C 0.9049(4) 0.1871(3) 0.4618(3) 0.0206(11) Uani 1 1 d . . . . .
C15A C 0.8898(3) 0.1455(3) 0.3817(3) 0.0178(10) Uani 1 1 d . . . . .
C16A C 0.8675(3) 0.0531(3) 0.3806(3) 0.0195(10) Uani 1 1 d . . . . .
C17A C 0.8640(3) 0.0034(3) 0.4563(3) 0.0206(11) Uani 1 1 d . . . . .
H17A H 0.8516 -0.0581 0.4547 0.025 Uiso 1 1 calc R U . . .
C18A C 0.8788(3) 0.0455(3) 0.5315(3) 0.0213(11) Uani 1 1 d . . . . .
C19A C 0.8998(4) 0.1367(3) 0.5345(3) 0.0221(11) Uani 1 1 d . . . . .
H19A H 0.9105 0.1643 0.5865 0.027 Uiso 1 1 calc R U . . .
C20A C 0.8466(4) 0.0023(3) 0.3044(3) 0.0260(12) Uani 1 1 d . . . . .
H20A H 0.8394 -0.0595 0.3106 0.031 Uiso 1 1 calc R U . . .
N1A N 1.0552(3) 0.4328(3) 0.2871(2) 0.0187(9) Uani 1 1 d . . . . .
N2A N 1.0149(3) 0.3142(3) 0.4229(2) 0.0190(9) Uani 1 1 d . . . . .
O1A O 0.8490(3) 0.2419(2) 0.0366(2) 0.0241(8) Uani 1 1 d . . . . .
O2A O 0.9061(2) 0.3248(2) 0.19100(19) 0.0185(7) Uani 1 1 d . . . . .
O3A O 0.8972(2) 0.1945(2) 0.31133(19) 0.0196(7) Uani 1 1 d . . . . .
O4A O 0.8373(3) 0.0322(2) 0.2326(2) 0.0298(9) Uani 1 1 d . . . . .
N1C N 0.6498(3) 0.2512(3) 0.2126(3) 0.0330(11) Uani 1 1 d . . . . .
O1C O 0.6984(3) 0.2814(2) 0.1507(2) 0.0261(8) Uani 1 1 d . . . . .
O2C O 0.6937(3) 0.1946(3) 0.2593(2) 0.0339(9) Uani 1 1 d . . . . .
O3C O 0.5655(3) 0.2764(4) 0.2262(3) 0.0661(15) Uani 1 1 d . . . . .
N1D N 0.7575(3) 0.0385(3) 0.0645(3) 0.0233(9) Uani 1 1 d . . . . .
O1D O 0.8483(2) 0.0554(2) 0.0626(2) 0.0236(8) Uani 1 1 d . . . . .
O2D O 0.7046(2) 0.0928(2) 0.1065(2) 0.0263(8) Uani 1 1 d . . . . .
O3D O 0.7211(3) -0.0273(2) 0.0286(2) 0.0338(9) Uani 1 1 d . . . . .
C1P C 1.0889(4) 0.1693(3) 0.1816(3) 0.0219(11) Uani 1 1 d . . . . .
C2P C 1.1757(4) 0.1217(4) 0.1449(4) 0.0366(14) Uani 1 1 d . . . . .
H2P1 H 1.1832 0.0639 0.1713 0.055 Uiso 1 1 calc R U . . .
H2P2 H 1.2342 0.1568 0.1546 0.055 Uiso 1 1 calc R U . . .
H2P3 H 1.1655 0.1139 0.0853 0.055 Uiso 1 1 calc R U . . .
O1P O 1.1063(2) 0.2250(2) 0.2406(2) 0.0234(8) Uani 1 1 d . . . . .
O2P O 1.0045(2) 0.1506(2) 0.1532(2) 0.0239(8) Uani 1 1 d . . . . .
C1E C 0.9051(5) 0.1321(5) -0.1318(4) 0.0467(16) Uani 1 1 d . . . . .
C2E C 0.9970(5) 0.1038(5) -0.0948(5) 0.0560(19) Uani 1 1 d . . . . .
H2E1 H 1.0501 0.1369 -0.1197 0.084 Uiso 1 1 calc R U . . .
H2E2 H 1.0063 0.0406 -0.1048 0.084 Uiso 1 1 calc R U . . .
H2E3 H 0.9962 0.1148 -0.0351 0.084 Uiso 1 1 calc R U . . .
N1E N 0.8313(5) 0.1555(5) -0.1604(4) 0.071(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1P 1.960(3) . ?
Zn1 O2A 2.076(3) . ?
Zn1 N2A 2.106(4) . ?
Zn1 O3A 2.118(3) . ?
Zn1 N1A 2.131(4) . ?
Zn1 Dy1 3.3883(6) . ?
Dy1 O2P 2.285(3) . ?
Dy1 O1A 2.345(3) . ?
Dy1 O3A 2.348(3) . ?
Dy1 O4A 2.369(3) . ?
Dy1 O2A 2.380(3) . ?
Dy1 O2D 2.449(3) . ?
Dy1 O2C 2.450(4) . ?
Dy1 O1C 2.484(3) . ?
Dy1 O1D 2.511(3) . ?
Dy1 N1C 2.884(5) . ?
Dy1 N1D 2.894(4) . ?
Br1A C6A 1.901(5) . ?
Br2A C18A 1.912(5) . ?
C1A O1A 1.225(6) . ?
C1A C2A 1.439(7) . ?
C2A C7A 1.410(7) . ?
C2A C3A 1.436(6) . ?
C3A O2A 1.320(5) . ?
C3A C4A 1.415(7) . ?
C4A C5A 1.390(7) . ?
C4A C8A 1.505(6) . ?
C5A C6A 1.383(7) . ?
C6A C7A 1.371(7) . ?
C8A N1A 1.495(6) . ?
C9A N1A 1.475(6) . ?
C10A N1A 1.489(6) . ?
C10A C11A 1.502(7) . ?
C11A N2A 1.493(6) . ?
C12A N2A 1.492(6) . ?
C13A N2A 1.483(6) . ?
C13A C14A 1.498(7) . ?
C14A C19A 1.376(7) . ?
C14A C15A 1.423(7) . ?
C15A O3A 1.336(6) . ?
C15A C16A 1.406(7) . ?
C16A C17A 1.408(7) . ?
C16A C20A 1.449(7) . ?
C17A C18A 1.359(7) . ?
C18A C19A 1.386(7) . ?
C20A O4A 1.225(6) . ?
N1C O3C 1.224(6) . ?
N1C O2C 1.264(6) . ?
N1C O1C 1.270(5) . ?
N1D O3D 1.232(5) . ?
N1D O1D 1.256(5) . ?
N1D O2D 1.273(5) . ?
C1P O2P 1.256(6) . ?
C1P O1P 1.269(6) . ?
C1P C2P 1.497(7) . ?
C1E N1E 1.148(9) . ?
C1E C2E 1.435(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1P Zn1 O2A 104.09(13) . . ?
O1P Zn1 N2A 114.44(14) . . ?
O2A Zn1 N2A 141.21(14) . . ?
O1P Zn1 O3A 98.53(13) . . ?
O2A Zn1 O3A 80.84(12) . . ?
N2A Zn1 O3A 89.01(14) . . ?
O1P Zn1 N1A 105.11(15) . . ?
O2A Zn1 N1A 90.38(13) . . ?
N2A Zn1 N1A 84.05(14) . . ?
O3A Zn1 N1A 156.16(14) . . ?
O1P Zn1 Dy1 86.94(10) . . ?
O2A Zn1 Dy1 43.95(8) . . ?
N2A Zn1 Dy1 131.34(11) . . ?
O3A Zn1 Dy1 43.27(8) . . ?
N1A Zn1 Dy1 134.18(10) . . ?
O2P Dy1 O1A 84.05(12) . . ?
O2P Dy1 O3A 80.08(11) . . ?
O1A Dy1 O3A 142.75(11) . . ?
O2P Dy1 O4A 84.92(13) . . ?
O1A Dy1 O4A 138.09(12) . . ?
O3A Dy1 O4A 73.71(11) . . ?
O2P Dy1 O2A 79.25(11) . . ?
O1A Dy1 O2A 73.81(11) . . ?
O3A Dy1 O2A 70.24(10) . . ?
O4A Dy1 O2A 142.54(11) . . ?
O2P Dy1 O2D 125.74(12) . . ?
O1A Dy1 O2D 82.60(12) . . ?
O3A Dy1 O2D 133.56(11) . . ?
O4A Dy1 O2D 71.67(12) . . ?
O2A Dy1 O2D 143.77(11) . . ?
O2P Dy1 O2C 152.65(12) . . ?
O1A Dy1 O2C 121.64(12) . . ?
O3A Dy1 O2C 73.49(12) . . ?
O4A Dy1 O2C 81.09(13) . . ?
O2A Dy1 O2C 97.97(12) . . ?
O2D Dy1 O2C 71.39(12) . . ?
O2P Dy1 O1C 147.86(12) . . ?
O1A Dy1 O1C 70.91(12) . . ?
O3A Dy1 O1C 107.82(11) . . ?
O4A Dy1 O1C 127.19(12) . . ?
O2A Dy1 O1C 74.72(11) . . ?
O2D Dy1 O1C 71.73(11) . . ?
O2C Dy1 O1C 51.71(12) . . ?
O2P Dy1 O1D 74.62(11) . . ?
O1A Dy1 O1D 70.40(11) . . ?
O3A Dy1 O1D 135.11(11) . . ?
O4A Dy1 O1D 67.69(11) . . ?
O2A Dy1 O1D 137.28(11) . . ?
O2D Dy1 O1D 51.35(11) . . ?
O2C Dy1 O1D 120.36(12) . . ?
O1C Dy1 O1D 113.38(11) . . ?
O2P Dy1 N1C 166.36(12) . . ?
O1A Dy1 N1C 96.06(13) . . ?
O3A Dy1 N1C 91.95(12) . . ?
O4A Dy1 N1C 103.58(13) . . ?
O2A Dy1 N1C 87.67(12) . . ?
O2D Dy1 N1C 67.62(12) . . ?
O2C Dy1 N1C 25.81(12) . . ?
O1C Dy1 N1C 26.02(12) . . ?
O1D Dy1 N1C 118.32(12) . . ?
O2P Dy1 N1D 99.85(12) . . ?
O1A Dy1 N1D 77.26(11) . . ?
O3A Dy1 N1D 138.55(11) . . ?
O4A Dy1 N1D 65.07(11) . . ?
O2A Dy1 N1D 151.00(11) . . ?
O2D Dy1 N1D 25.89(11) . . ?
O2C Dy1 N1D 95.39(13) . . ?
O1C Dy1 N1D 94.06(11) . . ?
O1D Dy1 N1D 25.64(11) . . ?
N1C Dy1 N1D 93.45(12) . . ?
O2P Dy1 Zn1 62.55(8) . . ?
O1A Dy1 Zn1 104.81(8) . . ?
O3A Dy1 Zn1 38.19(8) . . ?
O4A Dy1 Zn1 105.50(8) . . ?
O2A Dy1 Zn1 37.27(7) . . ?
O2D Dy1 Zn1 170.02(8) . . ?
O2C Dy1 Zn1 98.82(9) . . ?
O1C Dy1 Zn1 104.03(8) . . ?
O1D Dy1 Zn1 137.15(8) . . ?
N1C Dy1 Zn1 104.48(9) . . ?
N1D Dy1 Zn1 161.50(8) . . ?
O1A C1A C2A 127.6(5) . . ?
C7A C2A C3A 120.5(4) . . ?
C7A C2A C1A 115.7(4) . . ?
C3A C2A C1A 123.8(4) . . ?
O2A C3A C4A 121.2(4) . . ?
O2A C3A C2A 122.1(4) . . ?
C4A C3A C2A 116.7(4) . . ?
C5A C4A C3A 120.8(4) . . ?
C5A C4A C8A 118.3(4) . . ?
C3A C4A C8A 120.9(4) . . ?
C6A C5A C4A 121.6(5) . . ?
C7A C6A C5A 119.5(4) . . ?
C7A C6A Br1A 121.4(4) . . ?
C5A C6A Br1A 119.1(4) . . ?
C6A C7A C2A 120.8(4) . . ?
N1A C8A C4A 112.1(4) . . ?
N1A C10A C11A 110.4(4) . . ?
N2A C11A C10A 110.5(4) . . ?
N2A C13A C14A 113.2(4) . . ?
C19A C14A C15A 120.1(4) . . ?
C19A C14A C13A 119.8(4) . . ?
C15A C14A C13A 120.1(4) . . ?
O3A C15A C16A 122.7(4) . . ?
O3A C15A C14A 119.7(4) . . ?
C16A C15A C14A 117.6(4) . . ?
C15A C16A C17A 120.7(4) . . ?
C15A C16A C20A 124.0(4) . . ?
C17A C16A C20A 115.3(4) . . ?
C18A C17A C16A 119.9(5) . . ?
C17A C18A C19A 120.5(4) . . ?
C17A C18A Br2A 120.1(4) . . ?
C19A C18A Br2A 119.3(4) . . ?
C14A C19A C18A 121.1(4) . . ?
O4A C20A C16A 127.0(5) . . ?
C9A N1A C10A 108.8(4) . . ?
C9A N1A C8A 111.4(4) . . ?
C10A N1A C8A 109.1(4) . . ?
C9A N1A Zn1 115.8(3) . . ?
C10A N1A Zn1 106.2(3) . . ?
C8A N1A Zn1 105.3(3) . . ?
C13A N2A C12A 110.8(4) . . ?
C13A N2A C11A 107.8(4) . . ?
C12A N2A C11A 109.2(4) . . ?
C13A N2A Zn1 112.1(3) . . ?
C12A N2A Zn1 109.6(3) . . ?
C11A N2A Zn1 107.2(3) . . ?
C1A O1A Dy1 133.8(3) . . ?
C3A O2A Zn1 126.4(3) . . ?
C3A O2A Dy1 133.7(3) . . ?
Zn1 O2A Dy1 98.78(12) . . ?
C15A O3A Zn1 125.3(3) . . ?
C15A O3A Dy1 134.5(3) . . ?
Zn1 O3A Dy1 98.54(12) . . ?
C20A O4A Dy1 134.9(3) . . ?
O3C N1C O2C 122.3(5) . . ?
O3C N1C O1C 121.4(5) . . ?
O2C N1C O1C 116.2(4) . . ?
O3C N1C Dy1 174.6(4) . . ?
O2C N1C Dy1 57.5(2) . . ?
O1C N1C Dy1 59.1(2) . . ?
N1C O1C Dy1 94.9(3) . . ?
N1C O2C Dy1 96.7(3) . . ?
O3D N1D O1D 122.3(4) . . ?
O3D N1D O2D 121.3(4) . . ?
O1D N1D O2D 116.4(4) . . ?
O3D N1D Dy1 171.5(3) . . ?
O1D N1D Dy1 59.9(2) . . ?
O2D N1D Dy1 57.1(2) . . ?
N1D O1D Dy1 94.5(3) . . ?
N1D O2D Dy1 97.0(3) . . ?
O2P C1P O1P 124.7(5) . . ?
O2P C1P C2P 118.3(4) . . ?
O1P C1P C2P 117.0(4) . . ?
C1P O1P Zn1 122.1(3) . . ?
C1P O2P Dy1 143.2(3) . . ?
N1E C1E C2E 179.0(8) . . ?

_refine_diff_density_max         2.851
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.119

_shelxl_version_number           2014-3

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound_9
_database_code_depnum_ccdc_archive 'CCDC 1453389'
_audit_update_record             
;
2016-02-15 deposited with the CCDC.
2016-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H26 Br2 Er N5 O12 Zn'
_chemical_formula_weight         968.95

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.5236(2)
_cell_length_b                   14.7278(17)
_cell_length_c                   15.9106(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.294(2)
_cell_angle_gamma                90
_cell_volume                     3168.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11661
_cell_measurement_theta_min      1.8806
_cell_measurement_theta_max      28.3349

_exptl_crystal_description       Prismatic
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.031
_exptl_crystal_F_000             1876
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    5.977
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.48264
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22080
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.884
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             5571
_reflns_number_gt                4995
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0275P)²+6.1728P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5571
_refine_ls_number_parameters     410
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0242
_refine_ls_wR_factor_ref         0.0611
_refine_ls_wR_factor_gt          0.0583
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.50062(3) 0.29872(3) 0.29029(3) 0.01585(10) Uani 1 1 d . . . . .
Er1 Er 0.33997(2) 0.17672(2) 0.17097(2) 0.01490(6) Uani 1 1 d . . . . .
Br1A Br 0.37801(3) 0.67341(3) -0.01070(3) 0.02540(10) Uani 1 1 d . . . . .
Br2A Br 0.36835(3) -0.02109(3) 0.63189(2) 0.02337(10) Uani 1 1 d . . . . .
C1A C 0.3511(3) 0.3178(3) 0.0103(3) 0.0213(9) Uani 1 1 d . . . . .
H1A H 0.3388 0.3253 -0.0483 0.026 Uiso 1 1 calc R U . . .
C2A C 0.3723(3) 0.3993(3) 0.0571(2) 0.0169(8) Uani 1 1 d . . . . .
C3A C 0.4014(3) 0.3997(2) 0.1440(2) 0.0163(8) Uani 1 1 d . . . . .
C4A C 0.4284(3) 0.4848(3) 0.1797(2) 0.0179(8) Uani 1 1 d . . . . .
C5A C 0.4228(3) 0.5634(3) 0.1318(2) 0.0192(8) Uani 1 1 d . . . . .
H5A H 0.4418 0.6197 0.1565 0.023 Uiso 1 1 calc R U . . .
C6A C 0.3900(3) 0.5616(3) 0.0484(3) 0.0191(8) Uani 1 1 d . . . . .
C7A C 0.3668(3) 0.4810(3) 0.0111(2) 0.0189(8) Uani 1 1 d . . . . .
H7A H 0.3467 0.4798 -0.0464 0.023 Uiso 1 1 calc R U . . .
C8A C 0.4644(3) 0.4916(3) 0.2694(2) 0.0196(8) Uani 1 1 d . . . . .
H8A1 H 0.4799 0.5558 0.2826 0.023 Uiso 1 1 calc R U . . .
H8A2 H 0.4109 0.4719 0.3068 0.023 Uiso 1 1 calc R U . . .
C9A C 0.6313(3) 0.4525(3) 0.2250(3) 0.0242(9) Uani 1 1 d . . . . .
H9A1 H 0.6467 0.5175 0.2245 0.036 Uiso 1 1 calc R U . . .
H9A2 H 0.6075 0.4337 0.1690 0.036 Uiso 1 1 calc R U . . .
H9A3 H 0.6910 0.4180 0.2405 0.036 Uiso 1 1 calc R U . . .
C10A C 0.5941(3) 0.4549(3) 0.3719(2) 0.0206(9) Uani 1 1 d . . . . .
H10A H 0.5978 0.5215 0.3800 0.025 Uiso 1 1 calc R U . . .
H10B H 0.6619 0.4300 0.3781 0.025 Uiso 1 1 calc R U . . .
C11A C 0.5291(3) 0.4140(3) 0.4378(2) 0.0204(9) Uani 1 1 d . . . . .
H11A H 0.5605 0.4222 0.4941 0.024 Uiso 1 1 calc R U . . .
H11B H 0.4644 0.4455 0.4372 0.024 Uiso 1 1 calc R U . . .
C12A C 0.6021(3) 0.2642(3) 0.4534(3) 0.0246(9) Uani 1 1 d . . . . .
H12A H 0.6076 0.2707 0.5146 0.037 Uiso 1 1 calc R U . . .
H12B H 0.6618 0.2884 0.4278 0.037 Uiso 1 1 calc R U . . .
H12C H 0.5948 0.1999 0.4388 0.037 Uiso 1 1 calc R U . . .
C13A C 0.4231(3) 0.2875(3) 0.4650(2) 0.0200(8) Uani 1 1 d . . . . .
H13A H 0.3657 0.3206 0.4404 0.024 Uiso 1 1 calc R U . . .
H13B H 0.4296 0.3048 0.5250 0.024 Uiso 1 1 calc R U . . .
C14A C 0.4040(3) 0.1872(2) 0.4590(2) 0.0183(8) Uani 1 1 d . . . . .
C15A C 0.3886(3) 0.1461(3) 0.3793(2) 0.0174(8) Uani 1 1 d . . . . .
C16A C 0.3670(3) 0.0518(3) 0.3784(2) 0.0166(8) Uani 1 1 d . . . . .
C17A C 0.3635(3) 0.0016(3) 0.4540(2) 0.0185(8) Uani 1 1 d . . . . .
H17A H 0.3509 -0.0618 0.4523 0.022 Uiso 1 1 calc R U . . .
C18A C 0.3782(3) 0.0440(3) 0.5292(2) 0.0194(8) Uani 1 1 d . . . . .
C19A C 0.3991(3) 0.1367(3) 0.5319(2) 0.0194(8) Uani 1 1 d . . . . .
H19A H 0.4102 0.1656 0.5847 0.023 Uiso 1 1 calc R U . . .
C20A C 0.3462(3) 0.0009(3) 0.3026(2) 0.0208(9) Uani 1 1 d . . . . .
H20A H 0.3380 -0.0628 0.3087 0.025 Uiso 1 1 calc R U . . .
N1A N 0.5543(2) 0.4348(2) 0.28662(19) 0.0177(7) Uani 1 1 d . . . . .
N2A N 0.5137(2) 0.3156(2) 0.4212(2) 0.0189(7) Uani 1 1 d . . . . .
O1A O 0.3470(2) 0.23970(18) 0.03688(17) 0.0215(6) Uani 1 1 d . . . . .
O2A O 0.40430(19) 0.32448(16) 0.19008(16) 0.0174(6) Uani 1 1 d . . . . .
O3A O 0.39593(19) 0.19452(17) 0.30926(16) 0.0174(6) Uani 1 1 d . . . . .
O4A O 0.3379(2) 0.03145(17) 0.23095(17) 0.0246(6) Uani 1 1 d . . . . .
N1C N 0.1493(3) 0.2472(2) 0.2108(2) 0.0288(8) Uani 1 1 d . . . . .
O1C O 0.1980(2) 0.27958(18) 0.15046(17) 0.0223(6) Uani 1 1 d . . . . .
O2C O 0.1940(2) 0.1891(2) 0.25668(19) 0.0289(7) Uani 1 1 d . . . . .
O3C O 0.0648(2) 0.2712(3) 0.2241(3) 0.0552(11) Uani 1 1 d . . . . .
N1D N 0.2593(2) 0.0378(2) 0.0629(2) 0.0194(7) Uani 1 1 d . . . . .
O1D O 0.3512(2) 0.05524(18) 0.06316(16) 0.0209(6) Uani 1 1 d . . . . .
O2D O 0.2057(2) 0.09193(18) 0.10443(17) 0.0224(6) Uani 1 1 d . . . . .
O3D O 0.2237(2) -0.02764(19) 0.02522(19) 0.0290(7) Uani 1 1 d . . . . .
C1P C 0.5878(3) 0.1688(3) 0.1829(2) 0.0199(9) Uani 1 1 d . . . . .
C2P C 0.6759(3) 0.1203(3) 0.1481(3) 0.0331(11) Uani 1 1 d . . . . .
H2P1 H 0.6794 0.0587 0.1712 0.050 Uiso 1 1 calc R U . . .
H2P2 H 0.7364 0.1534 0.1637 0.050 Uiso 1 1 calc R U . . .
H2P3 H 0.6693 0.1172 0.0867 0.050 Uiso 1 1 calc R U . . .
O1P O 0.60579(19) 0.22524(18) 0.24168(17) 0.0218(6) Uani 1 1 d . . . . .
O2P O 0.50392(19) 0.14933(18) 0.15412(17) 0.0206(6) Uani 1 1 d . . . . .
C1E C 0.4022(4) 0.1353(3) -0.1328(3) 0.0383(12) Uani 1 1 d . . . . .
C2E C 0.4957(4) 0.1051(4) -0.0964(4) 0.0485(14) Uani 1 1 d . . . . .
H2E1 H 0.4936 0.1096 -0.0350 0.073 Uiso 1 1 calc R U . . .
H2E2 H 0.5492 0.1433 -0.1171 0.073 Uiso 1 1 calc R U . . .
H2E3 H 0.5075 0.0418 -0.1125 0.073 Uiso 1 1 calc R U . . .
N1E N 0.3281(4) 0.1591(4) -0.1606(3) 0.0560(13) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1P 1.960(3) . ?
Zn1 O2A 2.071(3) . ?
Zn1 N2A 2.101(3) . ?
Zn1 O3A 2.114(3) . ?
Zn1 N1A 2.133(3) . ?
Zn1 Er1 3.3714(5) . ?
Er1 O2P 2.275(3) . ?
Er1 O3A 2.325(3) . ?
Er1 O1A 2.330(3) . ?
Er1 O4A 2.343(3) . ?
Er1 O2A 2.361(2) . ?
Er1 O2D 2.427(3) . ?
Er1 O2C 2.432(3) . ?
Er1 O1C 2.462(3) . ?
Er1 O1D 2.485(3) . ?
Er1 N1C 2.863(3) . ?
Er1 N1D 2.871(3) . ?
Br1A C6A 1.901(4) . ?
Br2A C18A 1.902(4) . ?
C1A O1A 1.227(5) . ?
C1A C2A 1.438(5) . ?
C2A C7A 1.409(5) . ?
C2A C3A 1.429(5) . ?
C3A O2A 1.329(4) . ?
C3A C4A 1.420(5) . ?
C4A C5A 1.388(5) . ?
C4A C8A 1.501(5) . ?
C5A C6A 1.389(5) . ?
C6A C7A 1.361(6) . ?
C8A N1A 1.496(5) . ?
C9A N1A 1.469(5) . ?
C10A N1A 1.478(5) . ?
C10A C11A 1.509(5) . ?
C11A N2A 1.487(5) . ?
C12A N2A 1.495(5) . ?
C13A N2A 1.482(5) . ?
C13A C14A 1.503(5) . ?
C14A C19A 1.380(5) . ?
C14A C15A 1.416(5) . ?
C15A O3A 1.329(5) . ?
C15A C16A 1.420(5) . ?
C16A C17A 1.413(5) . ?
C16A C20A 1.442(5) . ?
C17A C18A 1.360(6) . ?
C18A C19A 1.395(5) . ?
C20A O4A 1.229(5) . ?
N1C O3C 1.221(5) . ?
N1C O1C 1.268(4) . ?
N1C O2C 1.269(4) . ?
N1D O3D 1.228(4) . ?
N1D O1D 1.268(4) . ?
N1D O2D 1.272(4) . ?
C1P O2P 1.248(5) . ?
C1P O1P 1.270(5) . ?
C1P C2P 1.505(6) . ?
C1E N1E 1.142(6) . ?
C1E C2E 1.448(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1P Zn1 O2A 104.28(11) . . ?
O1P Zn1 N2A 114.25(12) . . ?
O2A Zn1 N2A 141.18(12) . . ?
O1P Zn1 O3A 98.62(11) . . ?
O2A Zn1 O3A 80.29(10) . . ?
N2A Zn1 O3A 89.21(11) . . ?
O1P Zn1 N1A 104.91(12) . . ?
O2A Zn1 N1A 90.88(11) . . ?
N2A Zn1 N1A 83.96(12) . . ?
O3A Zn1 N1A 156.27(11) . . ?
O1P Zn1 Er1 87.00(8) . . ?
O2A Zn1 Er1 43.78(7) . . ?
N2A Zn1 Er1 131.32(9) . . ?
O3A Zn1 Er1 42.99(7) . . ?
N1A Zn1 Er1 134.50(8) . . ?
O2P Er1 O3A 80.47(9) . . ?
O2P Er1 O1A 84.42(10) . . ?
O3A Er1 O1A 143.35(9) . . ?
O2P Er1 O4A 84.66(10) . . ?
O3A Er1 O4A 73.99(9) . . ?
O1A Er1 O4A 137.51(9) . . ?
O2P Er1 O2A 79.71(9) . . ?
O3A Er1 O2A 70.31(9) . . ?
O1A Er1 O2A 74.25(9) . . ?
O4A Er1 O2A 142.85(9) . . ?
O2P Er1 O2D 125.37(9) . . ?
O3A Er1 O2D 134.03(9) . . ?
O1A Er1 O2D 81.43(9) . . ?
O4A Er1 O2D 72.07(9) . . ?
O2A Er1 O2D 143.16(9) . . ?
O2P Er1 O2C 152.26(10) . . ?
O3A Er1 O2C 73.26(10) . . ?
O1A Er1 O2C 122.27(10) . . ?
O4A Er1 O2C 79.78(10) . . ?
O2A Er1 O2C 99.22(9) . . ?
O2D Er1 O2C 70.98(10) . . ?
O2P Er1 O1C 148.51(9) . . ?
O3A Er1 O1C 106.99(9) . . ?
O1A Er1 O1C 71.43(9) . . ?
O4A Er1 O1C 126.82(10) . . ?
O2A Er1 O1C 74.57(9) . . ?
O2D Er1 O1C 71.64(9) . . ?
O2C Er1 O1C 52.22(9) . . ?
O2P Er1 O1D 73.52(9) . . ?
O3A Er1 O1D 135.28(9) . . ?
O1A Er1 O1D 69.53(9) . . ?
O4A Er1 O1D 67.99(9) . . ?
O2A Er1 O1D 136.42(9) . . ?
O2D Er1 O1D 52.08(9) . . ?
O2C Er1 O1D 120.26(9) . . ?
O1C Er1 O1D 114.27(9) . . ?
O2P Er1 N1C 167.14(10) . . ?
O3A Er1 N1C 91.45(10) . . ?
O1A Er1 N1C 96.52(10) . . ?
O4A Er1 N1C 102.82(10) . . ?
O2A Er1 N1C 88.18(10) . . ?
O2D Er1 N1C 67.32(10) . . ?
O2C Er1 N1C 26.14(10) . . ?
O1C Er1 N1C 26.19(9) . . ?
O1D Er1 N1C 118.87(10) . . ?
O2P Er1 N1D 99.27(9) . . ?
O3A Er1 N1D 139.29(9) . . ?
O1A Er1 N1D 76.00(9) . . ?
O4A Er1 N1D 65.52(9) . . ?
O2A Er1 N1D 150.19(9) . . ?
O2D Er1 N1D 26.11(9) . . ?
O2C Er1 N1D 94.99(10) . . ?
O1C Er1 N1D 94.26(9) . . ?
O1D Er1 N1D 26.14(9) . . ?
N1C Er1 N1D 93.38(10) . . ?
O2P Er1 Zn1 62.85(7) . . ?
O3A Er1 Zn1 38.31(6) . . ?
O1A Er1 Zn1 105.33(6) . . ?
O4A Er1 Zn1 105.71(7) . . ?
O2A Er1 Zn1 37.37(6) . . ?
O2D Er1 Zn1 170.43(7) . . ?
O2C Er1 Zn1 99.52(7) . . ?
O1C Er1 Zn1 103.74(6) . . ?
O1D Er1 Zn1 136.36(6) . . ?
N1C Er1 Zn1 104.72(7) . . ?
N1D Er1 Zn1 161.46(7) . . ?
O1A C1A C2A 128.0(4) . . ?
C7A C2A C3A 120.6(4) . . ?
C7A C2A C1A 115.9(3) . . ?
C3A C2A C1A 123.5(3) . . ?
O2A C3A C4A 120.7(3) . . ?
O2A C3A C2A 122.3(3) . . ?
C4A C3A C2A 117.0(3) . . ?
C5A C4A C3A 120.4(4) . . ?
C5A C4A C8A 118.6(3) . . ?
C3A C4A C8A 120.9(3) . . ?
C4A C5A C6A 121.4(4) . . ?
C7A C6A C5A 119.9(3) . . ?
C7A C6A Br1A 121.6(3) . . ?
C5A C6A Br1A 118.5(3) . . ?
C6A C7A C2A 120.7(4) . . ?
N1A C8A C4A 112.4(3) . . ?
N1A C10A C11A 110.6(3) . . ?
N2A C11A C10A 110.3(3) . . ?
N2A C13A C14A 112.8(3) . . ?
C19A C14A C15A 120.9(3) . . ?
C19A C14A C13A 119.1(4) . . ?
C15A C14A C13A 119.9(3) . . ?
O3A C15A C14A 120.6(3) . . ?
O3A C15A C16A 122.4(3) . . ?
C14A C15A C16A 117.0(3) . . ?
C17A C16A C15A 120.9(4) . . ?
C17A C16A C20A 115.5(3) . . ?
C15A C16A C20A 123.6(3) . . ?
C18A C17A C16A 120.1(4) . . ?
C17A C18A C19A 120.1(4) . . ?
C17A C18A Br2A 120.8(3) . . ?
C19A C18A Br2A 119.0(3) . . ?
C14A C19A C18A 120.9(4) . . ?
O4A C20A C16A 126.7(4) . . ?
C9A N1A C10A 109.1(3) . . ?
C9A N1A C8A 111.4(3) . . ?
C10A N1A C8A 109.5(3) . . ?
C9A N1A Zn1 115.6(2) . . ?
C10A N1A Zn1 106.3(2) . . ?
C8A N1A Zn1 104.7(2) . . ?
C13A N2A C11A 107.6(3) . . ?
C13A N2A C12A 111.1(3) . . ?
C11A N2A C12A 109.0(3) . . ?
C13A N2A Zn1 112.4(2) . . ?
C11A N2A Zn1 107.4(2) . . ?
C12A N2A Zn1 109.2(2) . . ?
C1A O1A Er1 133.7(3) . . ?
C3A O2A Zn1 126.0(2) . . ?
C3A O2A Er1 133.7(2) . . ?
Zn1 O2A Er1 98.85(10) . . ?
C15A O3A Zn1 124.9(2) . . ?
C15A O3A Er1 134.8(2) . . ?
Zn1 O3A Er1 98.71(10) . . ?
C20A O4A Er1 135.3(3) . . ?
O3C N1C O1C 121.8(4) . . ?
O3C N1C O2C 122.0(4) . . ?
O1C N1C O2C 116.2(3) . . ?
O3C N1C Er1 174.6(3) . . ?
O1C N1C Er1 58.94(18) . . ?
O2C N1C Er1 57.58(19) . . ?
N1C O1C Er1 94.9(2) . . ?
N1C O2C Er1 96.3(2) . . ?
O3D N1D O1D 122.2(3) . . ?
O3D N1D O2D 121.5(3) . . ?
O1D N1D O2D 116.2(3) . . ?
O3D N1D Er1 172.4(3) . . ?
O1D N1D Er1 59.69(17) . . ?
O2D N1D Er1 57.08(17) . . ?
N1D O1D Er1 94.2(2) . . ?
N1D O2D Er1 96.8(2) . . ?
O2P C1P O1P 125.3(4) . . ?
O2P C1P C2P 118.4(4) . . ?
O1P C1P C2P 116.2(4) . . ?
C1P O1P Zn1 121.6(3) . . ?
C1P O2P Er1 142.8(3) . . ?
N1E C1E C2E 179.2(6) . . ?

_refine_diff_density_max         1.834
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.100

_shelxl_version_number           2014-3

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound_10
_database_code_depnum_ccdc_archive 'CCDC 1453390'
_audit_update_record             
;
2016-02-15 deposited with the CCDC.
2016-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H26 Br2 N5 O12 Tm Zn'
_chemical_formula_weight         970.62

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'
Br Br -0.2901 2.4595 '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'
Tm Tm -0.3139 5.2483 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.5836(6)
_cell_length_b                   14.8415(5)
_cell_length_c                   15.6820(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.237(3)
_cell_angle_gamma                90
_cell_volume                     3161.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11460
_cell_measurement_theta_min      0.74438
_cell_measurement_theta_max      1.00000

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.039
_exptl_crystal_F_000             1880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    6.141
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68203
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22688
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.889
_diffrn_reflns_theta_max         26.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6540
_reflns_number_gt                5821
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0190P)²+1.4470P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6540
_refine_ls_number_parameters     410
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0237
_refine_ls_wR_factor_ref         0.0505
_refine_ls_wR_factor_gt          0.0489
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
Tm1 Tm 0.34225(2) 0.32180(2) 0.67405(2) 0.01090(4) Uani 1 1 d . . . . .
Br1A Br 0.37739(2) -0.17133(2) 0.49391(2) 0.01900(8) Uani 1 1 d . . . . .
Br2A Br 0.36788(2) 0.52364(2) 1.13790(2) 0.01774(8) Uani 1 1 d . . . . .
Zn1 Zn 0.50408(3) 0.20345(2) 0.79296(2) 0.01171(8) Uani 1 1 d . . . . .
O1D O 0.20681(16) 0.40334(13) 0.61097(14) 0.0166(5) Uani 1 1 d . . . . .
O1C O 0.20240(16) 0.21803(13) 0.65460(14) 0.0180(5) Uani 1 1 d . . . . .
O2A O 0.40700(15) 0.17719(12) 0.69330(13) 0.0117(4) Uani 1 1 d . . . . .
O1A O 0.34992(16) 0.25962(13) 0.53889(13) 0.0161(5) Uani 1 1 d . . . . .
O2P O 0.50382(16) 0.35016(13) 0.65270(13) 0.0161(5) Uani 1 1 d . . . . .
O2D O 0.34889(16) 0.44384(13) 0.56318(14) 0.0173(5) Uani 1 1 d . . . . .
O3A O 0.39914(16) 0.30645(12) 0.81273(13) 0.0132(5) Uani 1 1 d . . . . .
O2C O 0.19952(17) 0.30537(14) 0.76426(15) 0.0223(5) Uani 1 1 d . . . . .
O1P O 0.60764(16) 0.27604(13) 0.73903(13) 0.0151(5) Uani 1 1 d . . . . .
O4A O 0.33906(18) 0.46574(13) 0.73284(14) 0.0203(5) Uani 1 1 d . . . . .
N1D N 0.2580(2) 0.45922(16) 0.56724(16) 0.0154(6) Uani 1 1 d . . . . .
N2A N 0.51655(19) 0.18745(15) 0.92614(16) 0.0127(6) Uani 1 1 d . . . . .
O3D O 0.21878(17) 0.52453(14) 0.53279(15) 0.0217(5) Uani 1 1 d . . . . .
C20A C 0.3485(2) 0.4976(2) 0.8047(2) 0.0167(7) Uani 1 1 d . . . . .
H20A H 0.3418 0.5611 0.8098 0.020 Uiso 1 1 calc R U . . .
N1C N 0.1547(2) 0.24815(17) 0.71819(19) 0.0228(7) Uani 1 1 d . . . . .
O3C O 0.0703(2) 0.22340(18) 0.73387(19) 0.0422(7) Uani 1 1 d . . . . .
C14A C 0.4061(2) 0.31466(19) 0.9641(2) 0.0140(7) Uani 1 1 d . . . . .
N1A N 0.55703(19) 0.06853(15) 0.78966(16) 0.0125(5) Uani 1 1 d . . . . .
C3A C 0.4029(2) 0.10169(19) 0.64759(19) 0.0110(6) Uani 1 1 d . . . . .
C16A C 0.3686(2) 0.44841(19) 0.88200(19) 0.0127(6) Uani 1 1 d . . . . .
C6A C 0.3906(2) -0.05980(19) 0.5527(2) 0.0143(7) Uani 1 1 d . . . . .
C2A C 0.3738(2) 0.10123(19) 0.56008(19) 0.0129(6) Uani 1 1 d . . . . .
C1A C 0.3534(2) 0.1819(2) 0.5120(2) 0.0162(7) Uani 1 1 d . . . . .
H1A H 0.3414 0.1741 0.4527 0.019 Uiso 1 1 calc R U . . .
C15A C 0.3911(2) 0.35496(19) 0.88355(19) 0.0117(6) Uani 1 1 d . . . . .
C10A C 0.5970(2) 0.04903(19) 0.87566(19) 0.0139(7) Uani 1 1 d . . . . .
H10A H 0.6642 0.0743 0.8809 0.017 Uiso 1 1 calc R U . . .
H10B H 0.6011 -0.0170 0.8841 0.017 Uiso 1 1 calc R U . . .
C18A C 0.3787(2) 0.4571(2) 1.0349(2) 0.0148(7) Uani 1 1 d . . . . .
C4A C 0.4306(2) 0.01817(19) 0.6838(2) 0.0140(7) Uani 1 1 d . . . . .
C17A C 0.3643(2) 0.49867(19) 0.9577(2) 0.0139(7) Uani 1 1 d . . . . .
H17A H 0.3513 0.5615 0.9556 0.017 Uiso 1 1 calc R U . . .
C1P C 0.5888(2) 0.33125(19) 0.6799(2) 0.0146(7) Uani 1 1 d . . . . .
C19A C 0.3996(2) 0.36550(19) 1.0383(2) 0.0149(7) Uani 1 1 d . . . . .
H19A H 0.4095 0.3373 1.0920 0.018 Uiso 1 1 calc R U . . .
C11A C 0.5314(2) 0.08992(19) 0.9430(2) 0.0153(7) Uani 1 1 d . . . . .
H11A H 0.4670 0.0588 0.9429 0.018 Uiso 1 1 calc R U . . .
H11B H 0.5619 0.0818 0.9999 0.018 Uiso 1 1 calc R U . . .
C12A C 0.6037(2) 0.23911(19) 0.9580(2) 0.0173(7) Uani 1 1 d . . . . .
H12A H 0.6638 0.2145 0.9326 0.026 Uiso 1 1 calc R U . . .
H12B H 0.6077 0.2340 1.0202 0.026 Uiso 1 1 calc R U . . .
H12C H 0.5968 0.3026 0.9420 0.026 Uiso 1 1 calc R U . . .
C5A C 0.4245(2) -0.06061(19) 0.6361(2) 0.0140(7) Uani 1 1 d . . . . .
H5A H 0.4439 -0.1161 0.6612 0.017 Uiso 1 1 calc R U . . .
C13A C 0.4255(2) 0.21554(19) 0.9707(2) 0.0143(7) Uani 1 1 d . . . . .
H13A H 0.4310 0.1988 1.0316 0.017 Uiso 1 1 calc R U . . .
H13B H 0.3689 0.1823 0.9461 0.017 Uiso 1 1 calc R U . . .
C9A C 0.6337(2) 0.0496(2) 0.7254(2) 0.0164(7) Uani 1 1 d . . . . .
H9AA H 0.6094 0.0666 0.6687 0.025 Uiso 1 1 calc R U . . .
H9AB H 0.6495 -0.0148 0.7260 0.025 Uiso 1 1 calc R U . . .
H9AC H 0.6930 0.0845 0.7389 0.025 Uiso 1 1 calc R U . . .
C2P C 0.6745(3) 0.3792(2) 0.6399(2) 0.0249(8) Uani 1 1 d . . . . .
H2PA H 0.6614 0.3882 0.5790 0.037 Uiso 1 1 calc R U . . .
H2PB H 0.7342 0.3429 0.6471 0.037 Uiso 1 1 calc R U . . .
H2PC H 0.6837 0.4378 0.6676 0.037 Uiso 1 1 calc R U . . .
C8A C 0.4666(2) 0.01209(19) 0.77434(19) 0.0137(7) Uani 1 1 d . . . . .
H8AA H 0.4817 -0.0516 0.7880 0.016 Uiso 1 1 calc R U . . .
H8AB H 0.4136 0.0323 0.8131 0.016 Uiso 1 1 calc R U . . .
C7A C 0.3676(2) 0.02012(19) 0.5140(2) 0.0137(6) Uani 1 1 d . . . . .
H7A H 0.3475 0.0208 0.4560 0.016 Uiso 1 1 calc R U . . .
N1E N 0.8316(3) 0.1588(2) 0.8407(2) 0.0441(9) Uani 1 1 d . . . . .
C1E C 0.9040(3) 0.1336(2) 0.8693(2) 0.0288(9) Uani 1 1 d . . . . .
C2E C 0.9970(3) 0.1030(3) 0.9065(3) 0.0367(10) Uani 1 1 d . . . . .
H2EA H 1.0512 0.1391 0.8837 0.055 Uiso 1 1 calc R U . . .
H2EB H 1.0074 0.0394 0.8922 0.055 Uiso 1 1 calc R U . . .
H2EC H 0.9947 0.1098 0.9686 0.055 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tm1 O2P 2.261(2) . ?
Tm1 O1A 2.314(2) . ?
Tm1 O3A 2.316(2) . ?
Tm1 O4A 2.327(2) . ?
Tm1 O2A 2.3385(19) . ?
Tm1 O1D 2.411(2) . ?
Tm1 O2C 2.417(2) . ?
Tm1 O1C 2.463(2) . ?
Tm1 O2D 2.513(2) . ?
Tm1 N1C 2.860(3) . ?
Tm1 N1D 2.874(2) . ?
Tm1 Zn1 3.3706(4) . ?
Br1A C6A 1.903(3) . ?
Br2A C18A 1.900(3) . ?
Zn1 O1P 1.966(2) . ?
Zn1 O2A 2.078(2) . ?
Zn1 N2A 2.108(3) . ?
Zn1 O3A 2.114(2) . ?
Zn1 N1A 2.128(2) . ?
O1D N1D 1.283(3) . ?
O1C N1C 1.273(3) . ?
O2A C3A 1.331(3) . ?
O1A C1A 1.229(3) . ?
O2P C1P 1.260(4) . ?
O2D N1D 1.257(3) . ?
O3A C15A 1.328(3) . ?
O2C N1C 1.269(3) . ?
O1P C1P 1.263(4) . ?
O4A C20A 1.228(4) . ?
N1D O3D 1.230(3) . ?
N2A C13A 1.482(4) . ?
N2A C11A 1.485(3) . ?
N2A C12A 1.495(4) . ?
C20A C16A 1.440(4) . ?
N1C O3C 1.229(4) . ?
C14A C19A 1.390(4) . ?
C14A C15A 1.411(4) . ?
C14A C13A 1.498(4) . ?
N1A C9A 1.479(4) . ?
N1A C10A 1.480(4) . ?
N1A C8A 1.505(4) . ?
C3A C4A 1.414(4) . ?
C3A C2A 1.427(4) . ?
C16A C17A 1.404(4) . ?
C16A C15A 1.420(4) . ?
C6A C7A 1.368(4) . ?
C6A C5A 1.385(4) . ?
C2A C7A 1.406(4) . ?
C2A C1A 1.441(4) . ?
C10A C11A 1.512(4) . ?
C18A C17A 1.371(4) . ?
C18A C19A 1.389(4) . ?
C4A C5A 1.390(4) . ?
C4A C8A 1.502(4) . ?
C1P C2P 1.504(4) . ?
N1E C1E 1.142(5) . ?
C1E C2E 1.461(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2P Tm1 O1A 83.76(8) . . ?
O2P Tm1 O3A 80.62(8) . . ?
O1A Tm1 O3A 143.57(7) . . ?
O2P Tm1 O4A 84.69(8) . . ?
O1A Tm1 O4A 136.87(7) . . ?
O3A Tm1 O4A 74.04(7) . . ?
O2P Tm1 O2A 79.93(7) . . ?
O1A Tm1 O2A 74.57(7) . . ?
O3A Tm1 O2A 70.41(7) . . ?
O4A Tm1 O2A 143.03(7) . . ?
O2P Tm1 O1D 125.82(7) . . ?
O1A Tm1 O1D 82.04(7) . . ?
O3A Tm1 O1D 133.29(7) . . ?
O4A Tm1 O1D 71.72(7) . . ?
O2A Tm1 O1D 143.09(7) . . ?
O2P Tm1 O2C 152.48(8) . . ?
O1A Tm1 O2C 122.35(8) . . ?
O3A Tm1 O2C 72.89(8) . . ?
O4A Tm1 O2C 81.05(8) . . ?
O2A Tm1 O2C 97.70(7) . . ?
O1D Tm1 O2C 71.23(8) . . ?
O2P Tm1 O1C 147.84(7) . . ?
O1A Tm1 O1C 71.03(7) . . ?
O3A Tm1 O1C 107.99(7) . . ?
O4A Tm1 O1C 127.40(8) . . ?
O2A Tm1 O1C 74.44(7) . . ?
O1D Tm1 O1C 71.11(7) . . ?
O2C Tm1 O1C 52.37(7) . . ?
O2P Tm1 O2D 74.08(7) . . ?
O1A Tm1 O2D 69.63(7) . . ?
O3A Tm1 O2D 135.06(7) . . ?
O4A Tm1 O2D 67.24(7) . . ?
O2A Tm1 O2D 137.42(7) . . ?
O1D Tm1 O2D 51.95(7) . . ?
O2C Tm1 O2D 120.59(7) . . ?
O1C Tm1 O2D 113.26(7) . . ?
O2P Tm1 N1C 166.71(7) . . ?
O1A Tm1 N1C 96.48(8) . . ?
O3A Tm1 N1C 91.68(8) . . ?
O4A Tm1 N1C 103.70(8) . . ?
O2A Tm1 N1C 87.31(7) . . ?
O1D Tm1 N1C 67.18(7) . . ?
O2C Tm1 N1C 26.14(8) . . ?
O1C Tm1 N1C 26.34(7) . . ?
O2D Tm1 N1C 118.52(8) . . ?
O2P Tm1 N1D 99.55(7) . . ?
O1A Tm1 N1D 76.62(7) . . ?
O3A Tm1 N1D 138.37(7) . . ?
O4A Tm1 N1D 64.62(7) . . ?
O2A Tm1 N1D 151.07(7) . . ?
O1D Tm1 N1D 26.28(7) . . ?
O2C Tm1 N1D 95.42(8) . . ?
O1C Tm1 N1D 93.82(7) . . ?
O2D Tm1 N1D 25.89(7) . . ?
N1C Tm1 N1D 93.41(8) . . ?
O2P Tm1 Zn1 63.11(5) . . ?
O1A Tm1 Zn1 105.49(5) . . ?
O3A Tm1 Zn1 38.28(5) . . ?
O4A Tm1 Zn1 105.81(5) . . ?
O2A Tm1 Zn1 37.46(5) . . ?
O1D Tm1 Zn1 169.54(5) . . ?
O2C Tm1 Zn1 98.43(6) . . ?
O1C Tm1 Zn1 104.10(5) . . ?
O2D Tm1 Zn1 137.16(5) . . ?
N1C Tm1 Zn1 104.28(6) . . ?
N1D Tm1 Zn1 161.70(5) . . ?
O1P Zn1 O2A 103.43(8) . . ?
O1P Zn1 N2A 115.68(9) . . ?
O2A Zn1 N2A 140.55(9) . . ?
O1P Zn1 O3A 98.68(8) . . ?
O2A Zn1 O3A 79.61(8) . . ?
N2A Zn1 O3A 89.29(9) . . ?
O1P Zn1 N1A 105.23(9) . . ?
O2A Zn1 N1A 91.07(9) . . ?
N2A Zn1 N1A 83.82(9) . . ?
O3A Zn1 N1A 155.79(9) . . ?
O1P Zn1 Tm1 86.71(6) . . ?
O2A Zn1 Tm1 43.21(5) . . ?
N2A Zn1 Tm1 131.02(7) . . ?
O3A Zn1 Tm1 42.75(6) . . ?
N1A Zn1 Tm1 134.14(7) . . ?
N1D O1D Tm1 97.42(17) . . ?
N1C O1C Tm1 94.50(17) . . ?
C3A O2A Zn1 126.00(18) . . ?
C3A O2A Tm1 133.49(18) . . ?
Zn1 O2A Tm1 99.33(7) . . ?
C1A O1A Tm1 133.7(2) . . ?
C1P O2P Tm1 142.8(2) . . ?
N1D O2D Tm1 93.31(16) . . ?
C15A O3A Zn1 124.93(18) . . ?
C15A O3A Tm1 134.70(18) . . ?
Zn1 O3A Tm1 98.97(8) . . ?
N1C O2C Tm1 96.81(18) . . ?
C1P O1P Zn1 121.9(2) . . ?
C20A O4A Tm1 135.6(2) . . ?
O3D N1D O2D 123.0(3) . . ?
O3D N1D O1D 120.6(3) . . ?
O2D N1D O1D 116.4(2) . . ?
O3D N1D Tm1 170.4(2) . . ?
O2D N1D Tm1 60.80(14) . . ?
O1D N1D Tm1 56.30(13) . . ?
C13A N2A C11A 107.7(2) . . ?
C13A N2A C12A 111.0(2) . . ?
C11A N2A C12A 109.5(2) . . ?
C13A N2A Zn1 111.80(18) . . ?
C11A N2A Zn1 107.26(18) . . ?
C12A N2A Zn1 109.49(19) . . ?
O4A C20A C16A 126.6(3) . . ?
O3C N1C O2C 122.1(3) . . ?
O3C N1C O1C 122.0(3) . . ?
O2C N1C O1C 115.9(3) . . ?
O3C N1C Tm1 174.2(2) . . ?
O2C N1C Tm1 57.04(15) . . ?
O1C N1C Tm1 59.16(15) . . ?
C19A C14A C15A 120.6(3) . . ?
C19A C14A C13A 119.1(3) . . ?
C15A C14A C13A 120.2(3) . . ?
C9A N1A C10A 109.1(2) . . ?
C9A N1A C8A 111.2(2) . . ?
C10A N1A C8A 109.4(2) . . ?
C9A N1A Zn1 115.73(18) . . ?
C10A N1A Zn1 106.52(17) . . ?
C8A N1A Zn1 104.58(18) . . ?
O2A C3A C4A 120.8(3) . . ?
O2A C3A C2A 122.2(3) . . ?
C4A C3A C2A 117.0(3) . . ?
C17A C16A C15A 120.9(3) . . ?
C17A C16A C20A 115.8(3) . . ?
C15A C16A C20A 123.3(3) . . ?
C7A C6A C5A 120.0(3) . . ?
C7A C6A Br1A 121.2(2) . . ?
C5A C6A Br1A 118.7(2) . . ?
C7A C2A C3A 120.9(3) . . ?
C7A C2A C1A 115.6(3) . . ?
C3A C2A C1A 123.4(3) . . ?
O1A C1A C2A 127.4(3) . . ?
O3A C15A C14A 120.4(2) . . ?
O3A C15A C16A 122.2(3) . . ?
C14A C15A C16A 117.4(3) . . ?
N1A C10A C11A 110.1(2) . . ?
C17A C18A C19A 120.2(3) . . ?
C17A C18A Br2A 120.3(2) . . ?
C19A C18A Br2A 119.5(2) . . ?
C5A C4A C3A 120.4(3) . . ?
C5A C4A C8A 118.5(3) . . ?
C3A C4A C8A 121.1(3) . . ?
C18A C17A C16A 120.0(3) . . ?
O2P C1P O1P 125.1(3) . . ?
O2P C1P C2P 117.6(3) . . ?
O1P C1P C2P 117.3(3) . . ?
C18A C19A C14A 120.8(3) . . ?
N2A C11A C10A 110.3(2) . . ?
C6A C5A C4A 121.3(3) . . ?
N2A C13A C14A 113.0(2) . . ?
C4A C8A N1A 112.3(2) . . ?
C6A C7A C2A 120.1(3) . . ?
N1E C1E C2E 179.0(4) . . ?

_refine_diff_density_max         0.921
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.106

_shelxl_version_number           2014-3

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound_11
_database_code_depnum_ccdc_archive 'CCDC 1453391'
_audit_update_record             
;
2016-02-15 deposited with the CCDC.
2016-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H26 Br2 N5 O12 Yb Zn'
_chemical_formula_weight         974.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -7.2108 4.4329 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.5447(10)
_cell_length_b                   14.8034(12)
_cell_length_c                   15.7092(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.5320(10)
_cell_angle_gamma                90
_cell_volume                     3149.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10259
_cell_measurement_theta_min      2.8107
_cell_measurement_theta_max      76.2175

_exptl_crystal_description       Prismatic
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.056
_exptl_crystal_F_000             1884
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    9.852
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60084
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13714
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.103
_diffrn_reflns_theta_max         76.406
_diffrn_reflns_theta_full        67.680
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6446
_reflns_number_gt                6158
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0331P)²+2.0407P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6446
_refine_ls_number_parameters     410
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_ref         0.0636
_refine_ls_wR_factor_gt          0.0627
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.50368(3) 0.29683(3) 0.29287(2) 0.00980(8) Uani 1 1 d . . . . .
Br1A Br 0.37733(2) 0.67117(2) -0.00723(2) 0.01718(7) Uani 1 1 d . . . . .
Br2A Br 0.36736(2) -0.02372(2) 0.63709(2) 0.01569(7) Uani 1 1 d . . . . .
Yb1 Yb 0.34257(2) 0.17764(2) 0.17401(2) 0.00912(5) Uani 1 1 d . . . . .
C1A C 0.3529(2) 0.3170(2) 0.01240(18) 0.0146(6) Uani 1 1 d . . . . .
H1A H 0.3413 0.3241 -0.0457 0.018 Uiso 1 1 calc R U . . .
C2A C 0.37284(19) 0.39825(19) 0.05991(16) 0.0112(5) Uani 1 1 d . . . . .
C3A C 0.40237(19) 0.39817(19) 0.14762(17) 0.0111(5) Uani 1 1 d . . . . .
C4A C 0.42990(19) 0.4821(2) 0.18337(17) 0.0120(5) Uani 1 1 d . . . . .
C5A C 0.42412(19) 0.5609(2) 0.13588(18) 0.0132(5) Uani 1 1 d . . . . .
H5A H 0.4433 0.6154 0.1605 0.016 Uiso 1 1 calc R U . . .
C6A C 0.39016(19) 0.55993(19) 0.05195(18) 0.0131(5) Uani 1 1 d . . . . .
C7A C 0.36691(19) 0.4790(2) 0.01358(17) 0.0126(5) Uani 1 1 d . . . . .
H7A H 0.3472 0.4778 -0.0433 0.015 Uiso 1 1 calc R U . . .
C8A C 0.4663(2) 0.48859(19) 0.27382(17) 0.0129(5) Uani 1 1 d . . . . .
H8A1 H 0.4815 0.5511 0.2869 0.015 Uiso 1 1 calc R U . . .
H8A2 H 0.4143 0.4691 0.3117 0.015 Uiso 1 1 calc R U . . .
C9A C 0.6332(2) 0.4511(2) 0.22580(17) 0.0155(6) Uani 1 1 d . . . . .
H9A1 H 0.6483 0.5145 0.2260 0.023 Uiso 1 1 calc R U . . .
H9A2 H 0.6099 0.4338 0.1703 0.023 Uiso 1 1 calc R U . . .
H9A3 H 0.6917 0.4174 0.2398 0.023 Uiso 1 1 calc R U . . .
C10A C 0.5968(2) 0.4519(2) 0.37548(17) 0.0132(5) Uani 1 1 d . . . . .
H10A H 0.6006 0.5168 0.3838 0.016 Uiso 1 1 calc R U . . .
H10B H 0.6629 0.4273 0.3805 0.016 Uiso 1 1 calc R U . . .
C11A C 0.5315(2) 0.41061(19) 0.44298(17) 0.0124(5) Uani 1 1 d . . . . .
H11A H 0.5621 0.4183 0.4986 0.015 Uiso 1 1 calc R U . . .
H11B H 0.4682 0.4413 0.4432 0.015 Uiso 1 1 calc R U . . .
C12A C 0.6034(2) 0.2614(2) 0.45747(18) 0.0160(6) Uani 1 1 d . . . . .
H12A H 0.6085 0.2674 0.5182 0.024 Uiso 1 1 calc R U . . .
H12B H 0.6622 0.2847 0.4317 0.024 Uiso 1 1 calc R U . . .
H12C H 0.5959 0.1988 0.4428 0.024 Uiso 1 1 calc R U . . .
C13A C 0.4252(2) 0.2848(2) 0.47018(17) 0.0143(5) Uani 1 1 d . . . . .
H13A H 0.3694 0.3173 0.4461 0.017 Uiso 1 1 calc R U . . .
H13B H 0.4307 0.3011 0.5298 0.017 Uiso 1 1 calc R U . . .
C14A C 0.4057(2) 0.18537(19) 0.46341(18) 0.0125(5) Uani 1 1 d . . . . .
C15A C 0.39084(19) 0.14480(19) 0.38254(16) 0.0100(5) Uani 1 1 d . . . . .
C16A C 0.36886(19) 0.0513(2) 0.38138(17) 0.0123(5) Uani 1 1 d . . . . .
C17A C 0.36425(19) 0.00083(19) 0.45688(17) 0.0123(5) Uani 1 1 d . . . . .
H17A H 0.3514 -0.0608 0.4546 0.015 Uiso 1 1 calc R U . . .
C18A C 0.3787(2) 0.0424(2) 0.53389(17) 0.0134(5) Uani 1 1 d . . . . .
C19A C 0.3997(2) 0.1344(2) 0.53737(17) 0.0135(5) Uani 1 1 d . . . . .
H19A H 0.4097 0.1621 0.5899 0.016 Uiso 1 1 calc R U . . .
C20A C 0.3487(2) 0.0016(2) 0.30405(18) 0.0163(6) Uani 1 1 d . . . . .
H20A H 0.3414 -0.0606 0.3091 0.020 Uiso 1 1 calc R U . . .
N1A N 0.55600(17) 0.43228(16) 0.28936(14) 0.0119(4) Uani 1 1 d . . . . .
N2A N 0.51627(18) 0.31303(16) 0.42590(14) 0.0114(5) Uani 1 1 d . . . . .
O1A O 0.34938(15) 0.23937(14) 0.03960(12) 0.0147(4) Uani 1 1 d . . . . .
O2A O 0.40640(14) 0.32290(13) 0.19306(12) 0.0112(4) Uani 1 1 d . . . . .
O3A O 0.39964(15) 0.19306(13) 0.31208(12) 0.0120(4) Uani 1 1 d . . . . .
O4A O 0.34013(16) 0.03364(14) 0.23229(13) 0.0180(4) Uani 1 1 d . . . . .
N1C N 0.15508(19) 0.25002(19) 0.21794(17) 0.0200(5) Uani 1 1 d . . . . .
O1C O 0.20205(15) 0.28091(14) 0.15427(13) 0.0163(4) Uani 1 1 d . . . . .
O2C O 0.20008(16) 0.19303(16) 0.26348(14) 0.0207(5) Uani 1 1 d . . . . .
O3C O 0.07031(19) 0.2739(2) 0.2329(2) 0.0411(7) Uani 1 1 d . . . . .
N1D N 0.25877(17) 0.04026(17) 0.06719(14) 0.0128(5) Uani 1 1 d . . . . .
O1D O 0.20719(14) 0.09596(14) 0.11041(13) 0.0151(4) Uani 1 1 d . . . . .
O2D O 0.35010(14) 0.05599(14) 0.06378(12) 0.0147(4) Uani 1 1 d . . . . .
O3D O 0.22006(16) -0.02494(15) 0.03188(14) 0.0201(4) Uani 1 1 d . . . . .
C1E C 0.4030(3) 0.1350(2) -0.1311(2) 0.0265(7) Uani 1 1 d . . . . .
C2E C 0.4959(3) 0.1041(3) -0.0941(2) 0.0342(8) Uani 1 1 d . . . . .
H2E1 H 0.4942 0.1112 -0.0334 0.051 Uiso 1 1 calc R U . . .
H2E2 H 0.5492 0.1392 -0.1167 0.051 Uiso 1 1 calc R U . . .
H2E3 H 0.5055 0.0416 -0.1078 0.051 Uiso 1 1 calc R U . . .
N1E N 0.3308(2) 0.1601(3) -0.1594(2) 0.0394(8) Uani 1 1 d . . . . .
C1P C 0.5884(2) 0.1685(2) 0.18057(18) 0.0138(5) Uani 1 1 d . . . . .
C2P C 0.6746(2) 0.1201(2) 0.1406(2) 0.0221(6) Uani 1 1 d . . . . .
H2P1 H 0.6808 0.0609 0.1649 0.033 Uiso 1 1 calc R U . . .
H2P2 H 0.7341 0.1537 0.1512 0.033 Uiso 1 1 calc R U . . .
H2P3 H 0.6636 0.1151 0.0803 0.033 Uiso 1 1 calc R U . . .
O1P O 0.60723(14) 0.22425(14) 0.23948(12) 0.0144(4) Uani 1 1 d . . . . .
O2P O 0.50312(14) 0.14975(14) 0.15297(12) 0.0144(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1P 1.961(2) . ?
Zn1 O2A 2.0750(19) . ?
Zn1 O3A 2.108(2) . ?
Zn1 N2A 2.109(2) . ?
Zn1 N1A 2.127(2) . ?
Zn1 Yb1 3.3595(4) . ?
Br1A C6A 1.898(3) . ?
Br2A C18A 1.901(3) . ?
Yb1 O2P 2.2411(19) . ?
Yb1 O1A 2.3034(19) . ?
Yb1 O3A 2.3072(19) . ?
Yb1 O4A 2.320(2) . ?
Yb1 O2A 2.3358(19) . ?
Yb1 O1D 2.406(2) . ?
Yb1 O2C 2.409(2) . ?
Yb1 O1C 2.459(2) . ?
Yb1 O2D 2.501(2) . ?
Yb1 N1C 2.847(3) . ?
Yb1 N1D 2.864(2) . ?
C1A O1A 1.226(4) . ?
C1A C2A 1.440(4) . ?
C2A C7A 1.401(4) . ?
C2A C3A 1.431(4) . ?
C3A O2A 1.324(3) . ?
C3A C4A 1.413(4) . ?
C4A C5A 1.387(4) . ?
C4A C8A 1.503(4) . ?
C5A C6A 1.392(4) . ?
C6A C7A 1.377(4) . ?
C8A N1A 1.492(3) . ?
C9A N1A 1.480(3) . ?
C10A N1A 1.485(3) . ?
C10A C11A 1.516(4) . ?
C11A N2A 1.483(3) . ?
C12A N2A 1.487(3) . ?
C13A N2A 1.483(3) . ?
C13A C14A 1.498(4) . ?
C14A C19A 1.388(4) . ?
C14A C15A 1.418(4) . ?
C15A O3A 1.324(3) . ?
C15A C16A 1.416(4) . ?
C16A C17A 1.404(4) . ?
C16A C20A 1.444(4) . ?
C17A C18A 1.370(4) . ?
C18A C19A 1.392(4) . ?
C20A O4A 1.227(4) . ?
N1C O3C 1.226(3) . ?
N1C O2C 1.260(4) . ?
N1C O1C 1.275(3) . ?
N1D O3D 1.228(3) . ?
N1D O2D 1.260(3) . ?
N1D O1D 1.280(3) . ?
C1E N1E 1.133(5) . ?
C1E C2E 1.455(5) . ?
C1P O2P 1.260(3) . ?
C1P O1P 1.264(4) . ?
C1P C2P 1.511(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
_geom_angle_publ_flag
O1P Zn1 O2A 103.32(8) . . ?
O1P Zn1 O3A 98.25(8) . . ?
O2A Zn1 O3A 79.81(8) . . ?
O1P Zn1 N2A 115.75(9) . . ?
O2A Zn1 N2A 140.59(9) . . ?
O3A Zn1 N2A 89.37(8) . . ?
O1P Zn1 N1A 105.40(9) . . ?
O2A Zn1 N1A 90.83(8) . . ?
O3A Zn1 N1A 156.02(8) . . ?
N2A Zn1 N1A 83.95(9) . . ?
O1P Zn1 Yb1 86.44(6) . . ?
O2A Zn1 Yb1 43.36(5) . . ?
O3A Zn1 Yb1 42.71(5) . . ?
N2A Zn1 Yb1 131.05(7) . . ?
N1A Zn1 Yb1 134.06(6) . . ?
O2P Yb1 O1A 83.72(7) . . ?
O2P Yb1 O3A 80.78(7) . . ?
O1A Yb1 O3A 143.76(7) . . ?
O2P Yb1 O4A 84.63(8) . . ?
O1A Yb1 O4A 136.63(7) . . ?
O3A Yb1 O4A 74.09(7) . . ?
O2P Yb1 O2A 80.21(7) . . ?
O1A Yb1 O2A 74.59(7) . . ?
O3A Yb1 O2A 70.62(7) . . ?
O4A Yb1 O2A 143.30(7) . . ?
O2P Yb1 O1D 125.67(7) . . ?
O1A Yb1 O1D 81.70(7) . . ?
O3A Yb1 O1D 133.44(7) . . ?
O4A Yb1 O1D 71.85(7) . . ?
O2A Yb1 O1D 142.71(7) . . ?
O2P Yb1 O2C 152.54(7) . . ?
O1A Yb1 O2C 122.45(7) . . ?
O3A Yb1 O2C 72.87(7) . . ?
O4A Yb1 O2C 80.92(8) . . ?
O2A Yb1 O2C 97.80(7) . . ?
O1D Yb1 O2C 71.23(7) . . ?
O2P Yb1 O1C 147.90(7) . . ?
O1A Yb1 O1C 71.05(7) . . ?
O3A Yb1 O1C 108.02(7) . . ?
O4A Yb1 O1C 127.39(7) . . ?
O2A Yb1 O1C 74.27(7) . . ?
O1D Yb1 O1C 70.97(7) . . ?
O2C Yb1 O1C 52.50(7) . . ?
O2P Yb1 O2D 73.70(7) . . ?
O1A Yb1 O2D 69.43(7) . . ?
O3A Yb1 O2D 134.96(7) . . ?
O4A Yb1 O2D 67.20(7) . . ?
O2A Yb1 O2D 137.23(7) . . ?
O1D Yb1 O2D 52.15(6) . . ?
O2C Yb1 O2D 120.67(7) . . ?
O1C Yb1 O2D 113.38(7) . . ?
O2P Yb1 N1C 166.91(8) . . ?
O1A Yb1 N1C 96.68(7) . . ?
O3A Yb1 N1C 91.53(7) . . ?
O4A Yb1 N1C 103.54(8) . . ?
O2A Yb1 N1C 87.27(7) . . ?
O1D Yb1 N1C 67.15(7) . . ?
O2C Yb1 N1C 26.07(8) . . ?
O1C Yb1 N1C 26.54(7) . . ?
O2D Yb1 N1C 118.75(7) . . ?
O2P Yb1 N1D 99.36(7) . . ?
O1A Yb1 N1D 76.33(7) . . ?
O3A Yb1 N1D 138.46(7) . . ?
O4A Yb1 N1D 64.65(7) . . ?
O2A Yb1 N1D 150.79(7) . . ?
O1D Yb1 N1D 26.31(7) . . ?
O2C Yb1 N1D 95.38(7) . . ?
O1C Yb1 N1D 93.76(7) . . ?
O2D Yb1 N1D 26.06(7) . . ?
N1C Yb1 N1D 93.43(7) . . ?
O2P Yb1 Zn1 63.42(5) . . ?
O1A Yb1 Zn1 105.65(5) . . ?
O3A Yb1 Zn1 38.30(5) . . ?
O4A Yb1 Zn1 105.95(5) . . ?
O2A Yb1 Zn1 37.59(5) . . ?
O1D Yb1 Zn1 169.54(5) . . ?
O2C Yb1 Zn1 98.39(6) . . ?
O1C Yb1 Zn1 103.98(5) . . ?
O2D Yb1 Zn1 137.10(5) . . ?
N1C Yb1 Zn1 104.11(5) . . ?
N1D Yb1 Zn1 161.86(5) . . ?
O1A C1A C2A 127.6(3) . . ?
C7A C2A C3A 121.0(3) . . ?
C7A C2A C1A 115.7(2) . . ?
C3A C2A C1A 123.2(3) . . ?
O2A C3A C4A 121.1(2) . . ?
O2A C3A C2A 122.0(3) . . ?
C4A C3A C2A 116.9(3) . . ?
C5A C4A C3A 120.9(2) . . ?
C5A C4A C8A 118.1(3) . . ?
C3A C4A C8A 121.0(2) . . ?
C4A C5A C6A 121.1(3) . . ?
C7A C6A C5A 119.8(3) . . ?
C7A C6A Br1A 121.4(2) . . ?
C5A C6A Br1A 118.8(2) . . ?
C6A C7A C2A 120.2(2) . . ?
N1A C8A C4A 112.2(2) . . ?
N1A C10A C11A 110.1(2) . . ?
N2A C11A C10A 110.3(2) . . ?
N2A C13A C14A 113.0(2) . . ?
C19A C14A C15A 120.7(3) . . ?
C19A C14A C13A 119.1(2) . . ?
C15A C14A C13A 120.2(2) . . ?
O3A C15A C16A 122.5(2) . . ?
O3A C15A C14A 120.5(2) . . ?
C16A C15A C14A 117.0(2) . . ?
C17A C16A C15A 121.4(3) . . ?
C17A C16A C20A 115.5(3) . . ?
C15A C16A C20A 123.1(3) . . ?
C18A C17A C16A 120.0(3) . . ?
C17A C18A C19A 120.1(3) . . ?
C17A C18A Br2A 120.6(2) . . ?
C19A C18A Br2A 119.2(2) . . ?
C14A C19A C18A 120.8(3) . . ?
O4A C20A C16A 126.3(3) . . ?
C9A N1A C10A 108.6(2) . . ?
C9A N1A C8A 111.4(2) . . ?
C10A N1A C8A 109.6(2) . . ?
C9A N1A Zn1 115.67(18) . . ?
C10A N1A Zn1 106.38(17) . . ?
C8A N1A Zn1 105.07(16) . . ?
C13A N2A C11A 107.8(2) . . ?
C13A N2A C12A 111.1(2) . . ?
C11A N2A C12A 109.4(2) . . ?
C13A N2A Zn1 111.89(17) . . ?
C11A N2A Zn1 107.45(16) . . ?
C12A N2A Zn1 109.18(17) . . ?
C1A O1A Yb1 133.85(19) . . ?
C3A O2A Zn1 125.91(17) . . ?
C3A O2A Yb1 133.81(16) . . ?
Zn1 O2A Yb1 99.05(8) . . ?
C15A O3A Zn1 125.35(17) . . ?
C15A O3A Yb1 134.48(17) . . ?
Zn1 O3A Yb1 98.98(8) . . ?
C20A O4A Yb1 135.7(2) . . ?
O3C N1C O2C 122.2(3) . . ?
O3C N1C O1C 121.5(3) . . ?
O2C N1C O1C 116.3(2) . . ?
O3C N1C Yb1 173.7(2) . . ?
O2C N1C Yb1 57.15(14) . . ?
O1C N1C Yb1 59.48(14) . . ?
N1C O1C Yb1 93.98(16) . . ?
N1C O2C Yb1 96.78(16) . . ?
O3D N1D O2D 122.8(2) . . ?
O3D N1D O1D 120.9(2) . . ?
O2D N1D O1D 116.4(2) . . ?
O3D N1D Yb1 170.97(19) . . ?
O2D N1D Yb1 60.66(13) . . ?
O1D N1D Yb1 56.43(12) . . ?
N1D O1D Yb1 97.26(15) . . ?
N1D O2D Yb1 93.28(15) . . ?
N1E C1E C2E 179.2(4) . . ?
O2P C1P O1P 125.0(3) . . ?
O2P C1P C2P 117.5(3) . . ?
O1P C1P C2P 117.5(3) . . ?
C1P O1P Zn1 122.02(18) . . ?
C1P O2P Yb1 142.73(19) . . ?

_refine_diff_density_max         0.848
_refine_diff_density_min         -1.138
_refine_diff_density_rms         0.104

_shelxl_version_number           2014-3

