# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_liuxiaobin-217
_database_code_depnum_ccdc_archive 'CCDC 1412763'
_audit_update_record             
;
2016-04-27 deposited with the CCDC.
2016-06-03 downloaded from the CCDC.
;
_audit_creation_date             2016-04-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        'Complex 1'
_chemical_formula_moiety         'C50 H36 Cd2 N2 O10'
_chemical_formula_sum            'C50 H36 Cd2 N2 O10'
_chemical_formula_weight         1049.61
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Cd'
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'
Cd Cd -0.8075 1.2024 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7683(5)
_cell_length_b                   14.1119(7)
_cell_length_c                   14.4106(7)
_cell_angle_alpha                77.307(4)
_cell_angle_beta                 80.723(4)
_cell_angle_gamma                83.274(4)
_cell_volume                     2100.79(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5171
_cell_measurement_temperature    295
_cell_measurement_theta_max      70.0460
_cell_measurement_theta_min      4.0270
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.078
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.0996
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14767
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         25.096
_diffrn_reflns_theta_min         1.461
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean 16.0450
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   43.00   68.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
  2 omega  -27.00   34.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   38.0000 -120.0000 61

#__ type_ start__ end____ width___ exp.time_
  3 omega   39.00   66.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   38.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega  -19.00   25.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -30.0000 44

#__ type_ start__ end____ width___ exp.time_
  5 omega   28.00   66.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -30.0000 38

#__ type_ start__ end____ width___ exp.time_
  6 omega   28.00  124.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   38.0000   90.0000 96

#__ type_ start__ end____ width___ exp.time_
  7 omega   70.00  119.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000  -60.0000 49

#__ type_ start__ end____ width___ exp.time_
  8 omega    3.00   76.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -99.0000  150.0000 73

#__ type_ start__ end____ width___ exp.time_
  9 omega   -6.00   76.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000 -150.0000 82

#__ type_ start__ end____ width___ exp.time_
 10 omega   16.00   66.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000  -60.0000 50

#__ type_ start__ end____ width___ exp.time_
 11 omega   37.00   64.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -99.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
 12 omega   82.00  111.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000 -180.0000 29

#__ type_ start__ end____ width___ exp.time_
 13 omega   59.00  120.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000 -180.0000 61

#__ type_ start__ end____ width___ exp.time_
 14 omega   45.00  100.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  150.0000 55

#__ type_ start__ end____ width___ exp.time_
 15 omega   38.00   84.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000 -180.0000 46

#__ type_ start__ end____ width___ exp.time_
 16 omega   75.00  178.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   25.0000 -120.0000 103

#__ type_ start__ end____ width___ exp.time_
 17 omega   58.00   98.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   60.0000 40

#__ type_ start__ end____ width___ exp.time_
 18 omega   34.00   89.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -90.0000 55

#__ type_ start__ end____ width___ exp.time_
 19 omega   41.00  132.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -63.0000  -90.0000 91

#__ type_ start__ end____ width___ exp.time_
 20 omega  130.00  177.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   25.0000  -30.0000 47

#__ type_ start__ end____ width___ exp.time_
 21 omega   35.00   92.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000   60.0000 57

#__ type_ start__ end____ width___ exp.time_
 22 omega   93.00  151.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000 -180.0000 58

#__ type_ start__ end____ width___ exp.time_
 23 omega  105.00  135.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  150.0000 30

#__ type_ start__ end____ width___ exp.time_
 24 omega   59.00  101.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -63.0000  150.0000 42

#__ type_ start__ end____ width___ exp.time_
 25 omega   35.00  111.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -150.0000 76

#__ type_ start__ end____ width___ exp.time_
 26 omega   72.00  104.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000 -180.0000 32

#__ type_ start__ end____ width___ exp.time_
 27 omega   64.00  115.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -60.0000 51

#__ type_ start__ end____ width___ exp.time_
 28 omega   46.00   79.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -30.0000 33

#__ type_ start__ end____ width___ exp.time_
 29 omega   54.00   81.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
 30 omega   79.00  104.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
 31 omega   37.00   81.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000   30.0000 44

#__ type_ start__ end____ width___ exp.time_
 32 omega   68.00  128.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   25.0000  -30.0000 60

#__ type_ start__ end____ width___ exp.time_
 33 omega  -74.00   49.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -19.0000   30.0000 123

#__ type_ start__ end____ width___ exp.time_
 34 omega  -22.00   69.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000   90.0000 91

#__ type_ start__ end____ width___ exp.time_
 35 omega  -32.00   71.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000    0.0000 103

#__ type_ start__ end____ width___ exp.time_
 36 omega   22.00   98.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000 -120.0000 76
;
_diffrn_measurement_device_type  Mo
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0164505000
_diffrn_orient_matrix_UB_12      0.1089850000
_diffrn_orient_matrix_UB_13      -0.0470674000
_diffrn_orient_matrix_UB_21      -0.0894654000
_diffrn_orient_matrix_UB_22      0.0194429000
_diffrn_orient_matrix_UB_23      0.0898912000
_diffrn_orient_matrix_UB_31      0.1135406000
_diffrn_orient_matrix_UB_32      0.0188991000
_diffrn_orient_matrix_UB_33      0.0441820000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5273
_reflns_number_total             7403
_reflns_odcompleteness_completeness 98.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.548
_refine_diff_density_min         -1.366
_refine_diff_density_rms         0.203
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         7403
_refine_ls_number_restraints     954
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0801
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0300P)²+49.8960P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1985
_refine_ls_wR_factor_ref         0.2137
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
C42 \\sim C41 \\sim C22 \\sim C43 \\sim C4 \\sim C47 \\sim C13 \\sim C14 \\sim
C37 \\sim C12 \\sim C3 \\sim C21 \\sim C48 \\sim C31 \\sim C20 \\sim C11 \\sim
C32 \\sim C23 \\sim C10 \\sim C19 \\sim C33 \\sim C29 \\sim C40 \\sim C45 \\sim
C16 \\sim C5 \\sim C2 \\sim C7 \\sim C24 \\sim C30 \\sim C15 \\sim C46 \\sim C9
\\sim C26 \\sim C8 \\sim C18 \\sim C28 \\sim C1 \\sim C49 \\sim C50 \\sim C39
\\sim C36 \\sim C35 \\sim C38 \\sim C27 \\sim C17 \\sim C25 \\sim C34 \\sim C44
\\sim C6 \\sim N1 \\sim N2: within 3.7A with sigma of 0.005 and sigma for
terminal atoms of 0.001
3.a Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
3.b Aromatic/amide H refined with riding coordinates:
 C42(H42), C41(H41), C22(H22), C47(H47), C13(H13), C37(H37), C12(H12), C3(H3),
 C21(H21), C31(H31), C32(H32), C29(H29), C45(H45), C16(H16), C2(H2), C7(H7),
 C15(H15), C46(H46), C9(H9), C26(H26), C8(H8), C18(H18), C28(H28), C49(H49),
 C50(H50), C39(H39), C36(H36), C38(H38), C17(H17), C25(H25), C44(H44), C6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Cd2 Cd -0.00919(8) 0.87104(6) 0.07392(6) 0.0234(2) Uani 1 1 d . . . . .
Cd1 Cd 0.39670(8) 0.82107(6) 0.06972(6) 0.0248(2) Uani 1 1 d . . . . .
O3 O 0.3400(8) 0.8959(6) -0.0889(6) 0.0324(19) Uani 1 1 d . . . . .
O8 O 0.0719(7) 1.0135(6) 0.0897(6) 0.0314(19) Uani 1 1 d . . . . .
O1 O 0.4787(8) 0.7172(7) 0.1901(6) 0.041(2) Uani 1 1 d . . . . .
O4 O 0.5397(8) 0.8747(7) -0.0679(6) 0.036(2) Uani 1 1 d . . . . .
O7 O 0.0043(8) 0.7662(7) 0.2231(6) 0.038(2) Uani 1 1 d . . . . .
O1W O 0.3193(9) 0.9620(7) 0.1170(7) 0.044(2) Uani 1 1 d . . . . .
H1WA H 0.3562 0.9686 0.1634 0.066 Uiso 1 1 d GR . . . .
H1WB H 0.2395 0.9610 0.1361 0.066 Uiso 1 1 d GR . . . .
O6 O 0.0709(8) 0.8598(7) -0.0818(6) 0.040(2) Uani 1 1 d . . . . .
O5 O 0.1826(8) 0.7930(6) 0.1298(6) 0.036(2) Uani 1 1 d . . . . .
O2 O 0.5958(8) 0.8396(6) 0.1580(7) 0.041(2) Uani 1 1 d . . . . .
O2W O -0.1958(8) 0.9351(6) 0.1367(7) 0.043(2) Uani 1 1 d . . . . .
H2WA H -0.2057 0.9154 0.1977 0.065 Uiso 1 1 d GR . . . .
H2WB H -0.2556 0.9169 0.1139 0.065 Uiso 1 1 d GR . . . .
N1 N 0.3764(10) 0.6751(8) 0.0132(8) 0.0371(14) Uani 1 1 d . U . . .
C42 C 0.2717(12) 0.3262(9) 0.0063(10) 0.0370(14) Uani 1 1 d . U . . .
H42 H 0.3456 0.3162 0.0341 0.044 Uiso 1 1 calc R . . . .
C41 C 0.2168(12) 0.2486(9) -0.0081(10) 0.0370(15) Uani 1 1 d . U . . .
H41 H 0.2548 0.1862 0.0108 0.044 Uiso 1 1 calc R . . . .
C22 C 0.4179(12) 0.9554(9) -0.2938(9) 0.0337(14) Uani 1 1 d . U . . .
H22 H 0.3316 0.9591 -0.2724 0.040 Uiso 1 1 calc R . . . .
C43 C 0.2163(12) 0.4188(9) -0.0206(10) 0.0369(13) Uani 1 1 d . U . . .
C4 C 0.6891(13) 0.5644(10) 0.4155(10) 0.0408(13) Uani 1 1 d . U . . .
C47 C 0.2561(12) 0.5979(9) -0.0714(10) 0.0381(14) Uani 1 1 d . U . . .
H47 H 0.2114 0.6043 -0.1228 0.046 Uiso 1 1 calc R . . . .
C13 C 0.8101(13) 0.3204(9) 0.7200(9) 0.0390(15) Uani 1 1 d . U . . .
H13 H 0.7225 0.3220 0.7271 0.047 Uiso 1 1 calc R . . . .
C14 C 0.7044(13) 0.5127(10) 0.5879(10) 0.0412(12) Uani 1 1 d . U . . .
C37 C 0.2490(13) 1.1751(10) 0.4153(10) 0.0428(18) Uani 1 1 d . U . . .
H37 H 0.3110 1.2116 0.3756 0.051 Uiso 1 1 calc R . . . .
C12 C 0.8703(13) 0.3803(10) 0.6473(10) 0.0406(14) Uani 1 1 d . U . . .
H12 H 0.9570 0.3807 0.6449 0.049 Uiso 1 1 calc R . . . .
C3 C 0.6190(13) 0.6211(10) 0.3384(9) 0.0404(14) Uani 1 1 d . U . . .
H3 H 0.5452 0.5967 0.3314 0.049 Uiso 1 1 calc R . . . .
C21 C 0.4965(12) 0.9276(9) -0.2277(9) 0.0351(14) Uani 1 1 d . U . . .
H21 H 0.5828 0.9277 -0.2486 0.042 Uiso 1 1 calc R . . . .
C48 C 0.2726(12) 0.5063(9) -0.0095(10) 0.0374(13) Uani 1 1 d . U . . .
C31 C -0.0096(12) 1.0749(10) 0.2321(9) 0.0379(15) Uani 1 1 d . U . . .
H31 H -0.0498 1.1294 0.2540 0.045 Uiso 1 1 calc R . . . .
C20 C 0.4546(12) 0.8970(9) -0.1239(9) 0.0344(15) Uani 1 1 d . U . . .
C11 C 0.8097(13) 0.4467(10) 0.5696(10) 0.0403(13) Uani 1 1 d . U . . .
C32 C 0.0359(12) 1.0043(10) 0.2960(9) 0.0382(15) Uani 1 1 d . U . . .
H32 H 0.0817 0.9515 0.2741 0.046 Uiso 1 1 calc R . . . .
C23 C 0.4593(12) 0.9805(9) -0.3983(9) 0.0343(15) Uani 1 1 d . U . . .
C10 C 0.8573(13) 0.4419(10) 0.4741(10) 0.0414(12) Uani 1 1 d . U . . .
C19 C 0.6401(13) 0.5691(10) 0.5113(10) 0.0412(12) Uani 1 1 d . U . . .
C33 C 0.0204(13) 1.0021(9) 0.3998(10) 0.0378(16) Uani 1 1 d . U . . .
C29 C 0.6917(12) 1.1287(9) -0.5783(10) 0.0373(17) Uani 1 1 d . U . . .
H29 H 0.7208 1.1398 -0.6438 0.045 Uiso 1 1 calc R . . . .
C40 C 0.1195(12) 0.7495(8) 0.2094(8) 0.029(3) Uani 1 1 d . U . . .
C45 C 0.0553(12) 0.3474(9) -0.0712(10) 0.0367(15) Uani 1 1 d . U . . .
H45 H -0.0199 0.3547 -0.0971 0.044 Uiso 1 1 calc R . . . .
C16 C 0.5524(13) 0.5875(10) 0.7018(10) 0.0442(16) Uani 1 1 d . U . . .
H16 H 0.5230 0.5942 0.7645 0.053 Uiso 1 1 calc R . . . .
C5 C 0.7982(13) 0.5019(10) 0.3959(10) 0.0417(12) Uani 1 1 d . U . . .
C2 C 0.6494(13) 0.7015(10) 0.2791(9) 0.0401(14) Uani 1 1 d . U . . .
H2 H 0.7245 0.7261 0.2829 0.048 Uiso 1 1 calc R . . . .
C7 C 0.9513(13) 0.4314(10) 0.2825(11) 0.0462(16) Uani 1 1 d . U . . .
H7 H 0.9847 0.4288 0.2194 0.055 Uiso 1 1 calc R . . . .
C24 C 0.5535(12) 1.0462(9) -0.4397(9) 0.0352(13) Uani 1 1 d . U . . .
C30 C -0.0038(12) 1.0769(9) 0.1287(9) 0.0352(19) Uani 1 1 d . U . . .
C15 C 0.6577(13) 0.5270(10) 0.6825(10) 0.0419(13) Uani 1 1 d . U . . .
H15 H 0.7003 0.4941 0.7330 0.050 Uiso 1 1 calc R . . . .
C46 C 0.3052(12) 0.6771(9) -0.0565(10) 0.0388(14) Uani 1 1 d . U . . .
H46 H 0.2886 0.7368 -0.0971 0.047 Uiso 1 1 calc R . . . .
C9 C 0.9658(13) 0.3784(10) 0.4504(10) 0.0434(14) Uani 1 1 d . U . . .
H9 H 1.0070 0.3402 0.4995 0.052 Uiso 1 1 calc R . . . .
C26 C 0.6966(12) 1.1606(9) -0.4238(10) 0.0381(17) Uani 1 1 d . U . . .
H26 H 0.7298 1.1938 -0.3856 0.046 Uiso 1 1 calc R . . . .
C8 C 1.0098(14) 0.3725(10) 0.3587(10) 0.0457(16) Uani 1 1 d . U . . .
H8 H 1.0793 0.3293 0.3455 0.055 Uiso 1 1 calc R . . . .
C18 C 0.5316(13) 0.6316(10) 0.5342(10) 0.0421(13) Uani 1 1 d . U . . .
H18 H 0.4891 0.6680 0.4850 0.051 Uiso 1 1 calc R . . . .
C28 C 0.7421(13) 1.1743(10) -0.5223(10) 0.0386(17) Uani 1 1 d . U . . .
H28 H 0.8067 1.2147 -0.5487 0.046 Uiso 1 1 calc R . . . .
C1 C 0.5697(12) 0.7568(10) 0.2048(9) 0.037(2) Uani 1 1 d . U . . .
C49 C 0.3459(12) 0.5038(9) 0.0620(10) 0.0381(14) Uani 1 1 d . U . . .
H49 H 0.3642 0.4451 0.1035 0.046 Uiso 1 1 calc R . . . .
C50 C 0.3917(12) 0.5875(9) 0.0719(10) 0.0376(15) Uani 1 1 d . U . . .
H50 H 0.4365 0.5833 0.1229 0.045 Uiso 1 1 calc R . . . .
C39 C 0.1369(13) 1.1194(10) 0.5743(10) 0.0416(17) Uani 1 1 d . U . . .
H39 H 0.1229 1.1207 0.6394 0.050 Uiso 1 1 calc R . . . .
C36 C 0.1803(13) 1.1208(10) 0.3788(10) 0.0406(15) Uani 1 1 d . U . . .
H36 H 0.1944 1.1226 0.3131 0.049 Uiso 1 1 calc R . . . .
C35 C 0.0878(13) 1.0612(10) 0.4373(10) 0.0391(14) Uani 1 1 d . U . . .
C38 C 0.2243(13) 1.1752(10) 0.5148(10) 0.0421(17) Uani 1 1 d . U . . .
H38 H 0.2686 1.2140 0.5401 0.050 Uiso 1 1 calc R . . . .
C27 C 0.4049(12) 0.9361(9) -0.4596(9) 0.0338(16) Uani 1 1 d . U . . .
C17 C 0.4887(13) 0.6397(10) 0.6254(10) 0.0439(16) Uani 1 1 d . U . . .
H17 H 0.4162 0.6801 0.6383 0.053 Uiso 1 1 calc R . . . .
C25 C 0.6047(12) 1.0996(9) -0.3831(9) 0.0361(14) Uani 1 1 d . U . . .
H25 H 0.5748 1.0926 -0.3179 0.043 Uiso 1 1 calc R . . . .
C34 C -0.0665(12) 0.9408(9) 0.4614(9) 0.0369(17) Uani 1 1 d . U . . .
C44 C 0.1039(12) 0.4289(9) -0.0587(10) 0.0373(14) Uani 1 1 d . U . . .
H44 H 0.0618 0.4902 -0.0755 0.045 Uiso 1 1 calc R . . . .
C6 C 0.8457(13) 0.4921(10) 0.3009(10) 0.0441(13) Uani 1 1 d . U . . .
H6 H 0.8048 0.5273 0.2503 0.053 Uiso 1 1 calc R . . . .
N2 N 0.1121(10) 0.2589(7) -0.0477(8) 0.0350(14) Uani 1 1 d . 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
Cd2 O8 2.352(8) . ?
Cd2 O7 2.342(8) . ?
Cd2 O6 2.304(9) . ?
Cd2 O5 2.396(8) . ?
Cd2 O2W 2.241(9) . ?
Cd2 C40 2.741(11) . ?
Cd2 N2 2.376(10) 2_565 ?
Cd1 O3 2.439(8) . ?
Cd1 O1 2.239(8) . ?
Cd1 O4 2.346(8) . ?
Cd1 O1W 2.267(9) . ?
Cd1 O5 2.375(8) . ?
Cd1 N1 2.420(10) . ?
Cd1 C20 2.757(13) . ?
O3 C20 1.256(15) . ?
O8 C30 1.297(14) . ?
O1 C1 1.250(15) . ?
O4 C20 1.284(14) . ?
O7 C40 1.227(14) . ?
O6 C30 1.233(15) 2_575 ?
O5 C40 1.300(14) . ?
O2 C1 1.253(15) . ?
N1 C46 1.351(16) . ?
N1 C50 1.345(16) . ?
C42 C41 1.372(17) . ?
C42 C43 1.371(18) . ?
C41 N2 1.323(15) . ?
C22 C21 1.340(16) . ?
C22 C23 1.476(17) . ?
C43 C48 1.487(17) . ?
C43 C44 1.388(17) . ?
C4 C3 1.478(17) . ?
C4 C19 1.408(19) . ?
C4 C5 1.413(19) . ?
C47 C48 1.409(17) . ?
C47 C46 1.363(17) . ?
C13 C12 1.324(18) . ?
C13 C40 1.489(16) 2_666 ?
C14 C11 1.409(19) . ?
C14 C19 1.437(17) . ?
C14 C15 1.426(19) . ?
C37 C36 1.359(19) . ?
C37 C38 1.416(18) . ?
C12 C11 1.479(17) . ?
C3 C2 1.302(18) . ?
C21 C20 1.474(17) . ?
C48 C49 1.389(17) . ?
C31 C32 1.307(17) . ?
C31 C30 1.475(17) . ?
C11 C10 1.402(19) . ?
C32 C33 1.473(18) . ?
C23 C24 1.423(18) . ?
C23 C27 1.419(17) . ?
C10 C5 1.441(17) . ?
C10 C9 1.431(19) . ?
C19 C18 1.419(19) . ?
C33 C35 1.407(18) . ?
C33 C34 1.413(19) . ?
C29 C28 1.346(18) . ?
C29 C27 1.427(18) 2_674 ?
C40 C13 1.489(16) 2_666 ?
C45 C44 1.376(17) . ?
C45 N2 1.323(16) . ?
C16 C15 1.366(19) . ?
C16 C17 1.412(18) . ?
C5 C6 1.414(19) . ?
C2 C1 1.505(16) . ?
C7 C8 1.412(18) . ?
C7 C6 1.368(19) . ?
C24 C27 1.423(17) 2_674 ?
C24 C25 1.432(17) . ?
C30 O6 1.233(15) 2_575 ?
C9 C8 1.347(19) . ?
C26 C28 1.404(18) . ?
C26 C25 1.362(18) . ?
C18 C17 1.346(19) . ?
C49 C50 1.375(17) . ?
C39 C38 1.363(19) . ?
C39 C34 1.424(19) 2_576 ?
C36 C35 1.423(19) . ?
C35 C34 1.436(18) 2_576 ?
C27 C29 1.427(18) 2_674 ?
C27 C24 1.423(17) 2_674 ?
C34 C39 1.424(19) 2_576 ?
C34 C35 1.436(18) 2_576 ?
N2 Cd2 2.376(10) 2_565 ?

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
O8 Cd2 O5 83.5(3) . . ?
O8 Cd2 C40 94.8(3) . . ?
O8 Cd2 N2 172.4(3) . 2_565 ?
O7 Cd2 O8 103.6(3) . . ?
O7 Cd2 O5 54.8(3) . . ?
O7 Cd2 C40 26.5(3) . . ?
O7 Cd2 N2 82.1(3) . 2_565 ?
O6 Cd2 O8 102.5(3) . . ?
O6 Cd2 O7 133.5(3) . . ?
O6 Cd2 O5 91.2(3) . . ?
O6 Cd2 C40 114.0(3) . . ?
O6 Cd2 N2 76.4(4) . 2_565 ?
O5 Cd2 C40 28.3(3) . . ?
O2W Cd2 O8 85.8(3) . . ?
O2W Cd2 O7 88.5(3) . . ?
O2W Cd2 O6 131.2(3) . . ?
O2W Cd2 O5 137.5(3) . . ?
O2W Cd2 C40 113.0(4) . . ?
O2W Cd2 N2 89.3(4) . 2_565 ?
N2 Cd2 O5 104.0(3) 2_565 . ?
N2 Cd2 C40 92.5(4) 2_565 . ?
O3 Cd1 C20 27.1(3) . . ?
O1 Cd1 O3 162.1(3) . . ?
O1 Cd1 O4 116.0(3) . . ?
O1 Cd1 O1W 109.8(3) . . ?
O1 Cd1 O5 95.9(3) . . ?
O1 Cd1 N1 84.3(3) . . ?
O1 Cd1 C20 140.6(4) . . ?
O4 Cd1 O3 54.6(3) . . ?
O4 Cd1 O5 145.1(3) . . ?
O4 Cd1 N1 90.4(4) . . ?
O4 Cd1 C20 27.7(3) . . ?
O1W Cd1 O3 87.9(3) . . ?
O1W Cd1 O4 102.6(3) . . ?
O1W Cd1 O5 77.4(3) . . ?
O1W Cd1 N1 153.2(4) . . ?
O1W Cd1 C20 97.9(4) . . ?
O5 Cd1 O3 90.8(3) . . ?
O5 Cd1 N1 78.6(3) . . ?
O5 Cd1 C20 117.5(3) . . ?
N1 Cd1 O3 80.8(3) . . ?
N1 Cd1 C20 82.8(4) . . ?
C20 O3 Cd1 90.7(7) . . ?
C30 O8 Cd2 118.5(8) . . ?
C1 O1 Cd1 105.5(8) . . ?
C20 O4 Cd1 94.3(7) . . ?
C40 O7 Cd2 95.2(7) . . ?
C30 O6 Cd2 102.3(8) 2_575 . ?
Cd1 O5 Cd2 130.8(4) . . ?
C40 O5 Cd2 90.8(7) . . ?
C40 O5 Cd1 137.1(8) . . ?
C46 N1 Cd1 121.3(8) . . ?
C50 N1 Cd1 119.4(9) . . ?
C50 N1 C46 114.5(11) . . ?
C43 C42 C41 119.3(12) . . ?
N2 C41 C42 122.8(12) . . ?
C21 C22 C23 124.3(12) . . ?
C42 C43 C48 122.1(12) . . ?
C42 C43 C44 117.7(12) . . ?
C44 C43 C48 120.2(12) . . ?
C19 C4 C3 118.2(12) . . ?
C19 C4 C5 119.9(12) . . ?
C5 C4 C3 121.8(13) . . ?
C46 C47 C48 120.5(12) . . ?
C12 C13 C40 121.0(12) . 2_666 ?
C11 C14 C19 121.2(13) . . ?
C11 C14 C15 121.8(12) . . ?
C15 C14 C19 117.1(12) . . ?
C36 C37 C38 118.7(14) . . ?
C13 C12 C11 124.9(13) . . ?
C2 C3 C4 127.0(13) . . ?
C22 C21 C20 124.0(12) . . ?
C47 C48 C43 122.5(12) . . ?
C49 C48 C43 122.5(12) . . ?
C49 C48 C47 115.0(12) . . ?
C32 C31 C30 126.7(12) . . ?
O3 C20 Cd1 62.2(7) . . ?
O3 C20 O4 119.7(12) . . ?
O3 C20 C21 122.5(11) . . ?
O4 C20 Cd1 58.0(6) . . ?
O4 C20 C21 117.8(11) . . ?
C21 C20 Cd1 173.3(9) . . ?
C14 C11 C12 122.6(13) . . ?
C10 C11 C14 118.9(12) . . ?
C10 C11 C12 118.5(12) . . ?
C31 C32 C33 125.0(13) . . ?
C24 C23 C22 122.5(11) . . ?
C27 C23 C22 118.7(11) . . ?
C27 C23 C24 118.8(12) . . ?
C11 C10 C5 120.7(13) . . ?
C11 C10 C9 121.7(12) . . ?
C9 C10 C5 117.6(13) . . ?
C4 C19 C14 119.4(12) . . ?
C4 C19 C18 121.8(12) . . ?
C18 C19 C14 118.8(13) . . ?
C35 C33 C32 121.1(12) . . ?
C35 C33 C34 120.3(12) . . ?
C34 C33 C32 118.5(12) . . ?
C28 C29 C27 122.1(13) . 2_674 ?
O7 C40 Cd2 58.3(6) . . ?
O7 C40 O5 119.2(10) . . ?
O7 C40 C13 122.3(11) . 2_666 ?
O5 C40 Cd2 60.9(6) . . ?
O5 C40 C13 118.5(11) . 2_666 ?
C13 C40 Cd2 177.1(9) 2_666 . ?
N2 C45 C44 122.1(12) . . ?
C15 C16 C17 119.3(14) . . ?
C4 C5 C10 119.8(13) . . ?
C4 C5 C6 121.0(12) . . ?
C6 C5 C10 119.0(13) . . ?
C3 C2 C1 123.6(13) . . ?
C6 C7 C8 120.5(14) . . ?
C23 C24 C25 121.6(12) . . ?
C27 C24 C23 120.3(12) 2_674 . ?
C27 C24 C25 118.1(12) 2_674 . ?
O8 C30 C31 119.7(11) . . ?
O6 C30 O8 122.0(12) 2_575 . ?
O6 C30 C31 118.3(11) 2_575 . ?
C16 C15 C14 122.3(12) . . ?
N1 C46 C47 124.6(13) . . ?
C8 C9 C10 121.6(13) . . ?
C25 C26 C28 121.2(13) . . ?
C9 C8 C7 120.5(14) . . ?
C17 C18 C19 121.7(12) . . ?
C29 C28 C26 119.6(13) . . ?
O1 C1 O2 121.3(11) . . ?
O1 C1 C2 118.2(12) . . ?
O2 C1 C2 120.4(12) . . ?
C50 C49 C48 120.5(13) . . ?
N1 C50 C49 124.8(12) . . ?
C38 C39 C34 121.3(13) . 2_576 ?
C37 C36 C35 122.6(13) . . ?
C33 C35 C36 122.4(13) . . ?
C33 C35 C34 119.3(12) . 2_576 ?
C36 C35 C34 118.2(12) . 2_576 ?
C39 C38 C37 121.2(14) . . ?
C23 C27 C29 120.9(12) . 2_674 ?
C23 C27 C24 120.9(12) . 2_674 ?
C24 C27 C29 118.2(12) 2_674 2_674 ?
C18 C17 C16 120.8(13) . . ?
C26 C25 C24 120.7(13) . . ?
C33 C34 C39 121.7(12) . 2_576 ?
C33 C34 C35 120.4(12) . 2_576 ?
C39 C34 C35 117.9(13) 2_576 2_576 ?
C45 C44 C43 119.4(12) . . ?
C7 C6 C5 120.7(13) . . ?
C41 N2 Cd2 125.2(9) . 2_565 ?
C45 N2 Cd2 116.1(8) . 2_565 ?
C45 N2 C41 118.6(11) . . ?

_olex2_date_sample_data_collection 1394420525.69
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1412764'
_audit_update_record             
;
2016-05-23 deposited with the CCDC.
2016-06-03 downloaded from the CCDC.
;
_audit_creation_date             2016-05-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H16 N O4 Zn'
_chemical_formula_sum            'C25 H16 N O4 Zn'
_chemical_formula_weight         459.76
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.9468(10)
_cell_length_b                   9.1029(3)
_cell_length_c                   26.8693(10)
_cell_angle_alpha                90
_cell_angle_beta                 116.161(5)
_cell_angle_gamma                90
_cell_volume                     5257.1(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4679
_cell_measurement_temperature    295
_cell_measurement_theta_max      69.7790
_cell_measurement_theta_min      4.1090
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.960
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            9500
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.095
_diffrn_reflns_theta_max         25.095
_diffrn_reflns_theta_min         1.687
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  Mo
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4148
_reflns_number_total             4689
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4689
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0940P)²+3.9520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1516
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C3(H3), C13(H13), C12(H12), C18(H18), C6(H6), C19(H19), C24(H24),
 C22(H22), C20(H20), C2(H2), C17(H17), C21(H21), C10(H10), C9(H9), C7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.24399(2) 0.02430(4) 0.27174(2) 0.03131(16) Uani 1 1 d . . . . .
O1 O 0.24010(9) 0.0804(2) 0.19955(7) 0.0301(4) Uani 1 1 d . . . . .
O2 O 0.23938(9) 0.3106(2) 0.22493(7) 0.0275(4) Uani 1 1 d . . . . .
O4 O 0.35409(11) 0.1100(3) 0.31988(9) 0.0474(6) Uani 1 1 d . . . . .
O3 O 0.27774(11) 0.1343(3) 0.34318(9) 0.0457(6) Uani 1 1 d . . . . .
C25 C 0.11564(12) -0.0921(3) 0.24400(12) 0.0335(6) Uani 1 1 d . . . . .
H25 H 0.1313 -0.1781 0.2363 0.040 Uiso 1 1 calc R . . . .
N1 N 0.15169(10) 0.0277(3) 0.25844(9) 0.0284(5) Uani 1 1 d . . . . .
C3 C 0.24789(15) 0.1728(3) 0.10396(11) 0.0362(6) Uani 1 1 d . . . . .
H3 H 0.2504 0.0734 0.1126 0.043 Uiso 1 1 calc R . . . .
C13 C 0.42713(14) 0.2990(3) 0.41112(11) 0.0373(6) Uani 1 1 d . . . . .
H13 H 0.4465 0.2586 0.3910 0.045 Uiso 1 1 calc R . . . .
C12 C 0.37005(16) 0.2613(4) 0.39723(14) 0.0480(8) Uani 1 1 d . . . . .
H12 H 0.3509 0.2993 0.4179 0.058 Uiso 1 1 calc R . . . .
C14 C 0.46409(12) 0.4018(3) 0.45680(11) 0.0312(6) Uani 1 1 d . . . . .
C23 C 0.03162(12) 0.0338(3) 0.25117(11) 0.0296(6) Uani 1 1 d . . . . .
C16 C 0.46074(12) 0.5526(3) 0.44629(11) 0.0320(6) Uani 1 1 d . . . . .
C1 C 0.24072(11) 0.2164(3) 0.19111(9) 0.0246(5) Uani 1 1 d . . . . .
C18 C 0.42092(19) 0.7579(4) 0.38232(14) 0.0583(10) Uani 1 1 d . . . . .
H18 H 0.3963 0.7933 0.3468 0.070 Uiso 1 1 calc R . . . .
C6 C 0.15646(16) 0.0594(4) 0.00124(13) 0.0455(7) Uani 1 1 d . . . . .
H6 H 0.1560 0.0349 0.0347 0.055 Uiso 1 1 calc R . . . .
C4 C 0.25005(14) 0.2140(3) 0.05128(11) 0.0337(6) Uani 1 1 d . . . . .
C15 C 0.50327(13) 0.3478(3) 0.51002(12) 0.0348(6) Uani 1 1 d . . . . .
C19 C 0.4560(3) 0.8561(4) 0.42533(17) 0.0779(16) Uani 1 1 d . . . . .
H19 H 0.4544 0.9563 0.4181 0.093 Uiso 1 1 calc R . . . .
C24 C 0.05616(13) -0.0936(3) 0.24000(12) 0.0356(6) Uani 1 1 d . . . . .
H24 H 0.0326 -0.1793 0.2299 0.043 Uiso 1 1 calc R . . . .
C22 C 0.06847(14) 0.1594(3) 0.26448(14) 0.0393(7) Uani 1 1 d . . . . .
H22 H 0.0533 0.2478 0.2710 0.047 Uiso 1 1 calc R . . . .
C11 C 0.33281(15) 0.1604(3) 0.35006(11) 0.0384(7) Uani 1 1 d . . . . .
C20 C 0.4920(2) 0.8057(4) 0.47710(14) 0.0614(12) Uani 1 1 d . . . . .
H20 H 0.5143 0.8725 0.5051 0.074 Uiso 1 1 calc R . . . .
C2 C 0.24273(14) 0.2649(3) 0.13917(11) 0.0337(6) Uani 1 1 d . . . . .
H2 H 0.2402 0.3649 0.1313 0.040 Uiso 1 1 calc R . . . .
C17 C 0.42310(14) 0.6122(4) 0.39267(12) 0.0411(7) Uani 1 1 d . . . . .
H17 H 0.3993 0.5489 0.3640 0.049 Uiso 1 1 calc R . . . .
C21 C 0.12779(14) 0.1518(3) 0.26797(13) 0.0389(7) Uani 1 1 d . . . . .
H21 H 0.1521 0.2363 0.2773 0.047 Uiso 1 1 calc R . . . .
C8 C 0.29614(14) 0.3077(3) 0.05077(11) 0.0357(6) Uani 1 1 d . . . . .
C5 C 0.20393(14) 0.1551(3) 0.00144(11) 0.0342(6) Uani 1 1 d . . . . .
C10 C 0.3890(2) 0.4548(6) 0.09792(16) 0.0634(11) Uani 1 1 d . . . . .
H10 H 0.4207 0.4897 0.1308 0.076 Uiso 1 1 calc R . . . .
C9 C 0.34503(16) 0.3661(5) 0.09966(12) 0.0497(9) Uani 1 1 d . . . . .
H9 H 0.3466 0.3421 0.1339 0.060 Uiso 1 1 calc R . . . .
C7 C 0.38739(19) 0.4956(5) 0.04619(17) 0.0573(10) Uani 1 1 d . . . . .
H7 H 0.4168 0.5607 0.0453 0.069 Uiso 1 1 calc R . . . .


_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 O1 1.9679(18) . ?
Zn1 O2 1.9799(19) 4_545 ?
Zn1 O3 1.993(2) . ?
Zn1 N1 2.078(2) . ?
Zn1 C11 2.557(3) . ?
O1 C1 1.260(3) . ?
O2 Zn1 1.9799(19) 4 ?
O2 C1 1.260(3) . ?
O4 C11 1.221(4) . ?
O3 C11 1.270(4) . ?
C25 N1 1.337(4) . ?
C25 C24 1.380(4) . ?
N1 C21 1.341(4) . ?
C3 C4 1.487(3) . ?
C3 C2 1.310(4) . ?
C13 C12 1.294(5) . ?
C13 C14 1.486(4) . ?
C12 C11 1.500(4) . ?
C14 C16 1.396(4) . ?
C14 C15 1.409(4) . ?
C23 C23 1.488(5) 2 ?
C23 C24 1.391(4) . ?
C23 C22 1.392(4) . ?
C16 C15 1.432(4) 5_666 ?
C16 C17 1.428(4) . ?
C1 C2 1.485(3) . ?
C18 C19 1.409(5) . ?
C18 C17 1.351(5) . ?
C6 C5 1.430(5) . ?
C6 C7 1.341(5) 7 ?
C4 C8 1.399(4) . ?
C4 C5 1.413(4) . ?
C15 C16 1.432(4) 5_666 ?
C15 C20 1.432(4) 5_666 ?
C19 C20 1.353(5) . ?
C22 C21 1.383(4) . ?
C20 C15 1.432(4) 5_666 ?
C8 C5 1.442(4) 7 ?
C8 C9 1.422(4) . ?
C5 C8 1.442(4) 7 ?
C10 C9 1.345(6) . ?
C10 C7 1.422(6) . ?
C7 C6 1.341(5) 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
O1 Zn1 O2 102.75(8) . 4_545 ?
O1 Zn1 O3 129.91(9) . . ?
O1 Zn1 N1 104.01(9) . . ?
O1 Zn1 C11 110.25(9) . . ?
O2 Zn1 O3 117.53(9) 4_545 . ?
O2 Zn1 N1 101.53(9) 4_545 . ?
O2 Zn1 C11 111.16(9) 4_545 . ?
O3 Zn1 N1 96.16(10) . . ?
O3 Zn1 C11 29.21(11) . . ?
N1 Zn1 C11 124.76(10) . . ?
C1 O1 Zn1 115.68(16) . . ?
C1 O2 Zn1 129.25(16) . 4 ?
C11 O3 Zn1 100.8(2) . . ?
N1 C25 C24 122.8(3) . . ?
C25 N1 Zn1 122.65(19) . . ?
C25 N1 C21 117.8(2) . . ?
C21 N1 Zn1 119.39(19) . . ?
C2 C3 C4 125.5(3) . . ?
C12 C13 C14 125.0(3) . . ?
C13 C12 C11 124.4(3) . . ?
C16 C14 C13 119.5(2) . . ?
C16 C14 C15 120.1(2) . . ?
C15 C14 C13 120.4(3) . . ?
C24 C23 C23 120.67(17) . 2 ?
C24 C23 C22 117.4(3) . . ?
C22 C23 C23 121.96(18) . 2 ?
C14 C16 C15 119.8(3) . 5_666 ?
C14 C16 C17 122.2(3) . . ?
C17 C16 C15 118.0(3) . 5_666 ?
O1 C1 O2 122.2(2) . . ?
O1 C1 C2 118.0(2) . . ?
O2 C1 C2 119.8(2) . . ?
C17 C18 C19 119.9(3) . . ?
C7 C6 C5 121.3(3) 7 . ?
C8 C4 C3 121.4(3) . . ?
C8 C4 C5 120.8(2) . . ?
C5 C4 C3 117.8(3) . . ?
C14 C15 C16 120.1(3) . 5_666 ?
C14 C15 C20 122.2(3) . 5_666 ?
C20 C15 C16 117.7(3) 5_666 5_666 ?
C20 C19 C18 120.5(3) . . ?
C25 C24 C23 119.7(3) . . ?
C21 C22 C23 119.5(3) . . ?
O4 C11 Zn1 73.21(16) . . ?
O4 C11 O3 122.9(3) . . ?
O4 C11 C12 121.6(3) . . ?
O3 C11 Zn1 49.95(13) . . ?
O3 C11 C12 115.4(3) . . ?
C12 C11 Zn1 164.0(3) . . ?
C19 C20 C15 121.7(3) . 5_666 ?
C3 C2 C1 122.7(3) . . ?
C18 C17 C16 122.1(3) . . ?
N1 C21 C22 122.7(3) . . ?
C4 C8 C5 119.3(3) . 7 ?
C4 C8 C9 123.4(3) . . ?
C9 C8 C5 117.3(3) . 7 ?
C6 C5 C8 118.6(3) . 7 ?
C4 C5 C6 121.5(3) . . ?
C4 C5 C8 119.9(3) . 7 ?
C9 C10 C7 120.4(3) . . ?
C10 C9 C8 122.1(3) . . ?
C6 C7 C10 120.3(4) 7 . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# 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_lxb-1230
_database_code_depnum_ccdc_archive 'CCDC 1412765'
_audit_update_record             
;
2016-04-27 deposited with the CCDC.
2016-06-03 downloaded from the CCDC.
;
_audit_creation_date             2016-04-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        'Complex 3'
_chemical_formula_moiety         'C32 H26 Co N4 O6, H2 O'
_chemical_formula_sum            'C32 H28 Co N4 O7'
_chemical_formula_weight         639.51
_chemical_melting_point          ?
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'
Co Co -2.3653 3.6143 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.8278(3)
_cell_length_b                   11.4187(3)
_cell_length_c                   19.1951(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.151(2)
_cell_angle_gamma                90
_cell_volume                     2800.27(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4380
_cell_measurement_temperature    295
_cell_measurement_theta_max      69.9570
_cell_measurement_theta_min      4.5140
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.302
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10033
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         3.459
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -18.00   12.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000 -150.0000 30

#__ type_ start__ end____ width___ exp.time_
  2 omega  -54.00  -20.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000 -150.0000 34

#__ type_ start__ end____ width___ exp.time_
  3 omega  -29.00   -4.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  107.0000  -19.0000 25

#__ type_ start__ end____ width___ exp.time_
  4 omega   19.00   68.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -30.0000 49

#__ type_ start__ end____ width___ exp.time_
  5 omega   28.00   76.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000   30.0000 48

#__ type_ start__ end____ width___ exp.time_
  6 omega   37.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000  150.0000 72

#__ type_ start__ end____ width___ exp.time_
  7 omega   33.00  122.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000  -90.0000 89

#__ type_ start__ end____ width___ exp.time_
  8 omega   33.00  121.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000    0.0000 88

#__ type_ start__ end____ width___ exp.time_
  9 omega   35.00   92.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  150.0000 57

#__ type_ start__ end____ width___ exp.time_
 10 omega   47.00   93.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -120.0000 46

#__ type_ start__ end____ width___ exp.time_
 11 omega   62.00   88.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 12 omega   56.00  119.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -63.0000  150.0000 63

#__ type_ start__ end____ width___ exp.time_
 13 omega   38.00   96.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -150.0000 58

#__ type_ start__ end____ width___ exp.time_
 14 omega   41.00   93.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -60.0000 52

#__ type_ start__ end____ width___ exp.time_
 15 omega   87.00  174.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000  -90.0000 87

#__ type_ start__ end____ width___ exp.time_
 16 omega   41.00   72.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -63.0000  120.0000 31

#__ type_ start__ end____ width___ exp.time_
 17 omega   49.00  149.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -12.0000   60.0000 100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  Cu
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0399596000
_diffrn_orient_matrix_UB_12      -0.1157980000
_diffrn_orient_matrix_UB_13      -0.0289359000
_diffrn_orient_matrix_UB_21      0.0502446000
_diffrn_orient_matrix_UB_22      -0.0321566000
_diffrn_orient_matrix_UB_23      0.0734330000
_diffrn_orient_matrix_UB_31      -0.1021077000
_diffrn_orient_matrix_UB_32      -0.0612566000
_diffrn_orient_matrix_UB_33      0.0162358000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4194
_reflns_number_total             4967
_reflns_odcompleteness_completeness 99.19
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         4967
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0499
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1018P)²+0.4567P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1488
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O3W(H3WA,H3WB)
2.b Rotating group:
 O2W(H2WA,H2WB), O1W(H1WA)
2.c Aromatic/amide H refined with riding coordinates:
 C28(H28), C18(H18), C3(H3), C29(H29), C24(H24), C31(H31), C19(H19), C2(H2),
 C34(H34), C13(H13), C8(H8), C16(H16), C27(H27), C15(H15), C6(H6), C9(H9),
 C21(H21), C22(H22), C14(H14), C26(H26), C7(H7)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Co1 Co 0.09925(3) 0.54261(4) 0.22061(2) 0.02587(16) Uani 1 1 d . . . . .
O1 O 0.11233(17) 0.70328(19) 0.27203(12) 0.0388(5) Uani 1 1 d . . . . .
O4 O 0.83503(19) 0.7397(2) 0.73073(13) 0.0440(6) Uani 1 1 d . . . . .
O2W O 0.06250(17) 0.38056(19) 0.16598(11) 0.0366(5) Uani 1 1 d . . . . .
H2WA H -0.0054 0.3662 0.1622 0.055 Uiso 1 1 d GR . . . .
H2WB H 0.0936 0.3210 0.1884 0.055 Uiso 1 1 d GR . . . .
O3 O 0.16444(17) 0.44602(18) 0.30504(11) 0.0333(5) Uani 1 1 d . . . . .
O2 O 0.1527(2) 0.8691(2) 0.32519(17) 0.0599(8) Uani 1 1 d . . . . .
O1W O -0.05439(18) 0.5353(2) 0.26084(12) 0.0371(5) Uani 1 1 d . . . . .
H1WA H -0.0924 0.4795 0.2403 0.056 Uiso 1 1 d GR . . . .
N3 N 0.0245(2) 0.6314(2) 0.13271(13) 0.0344(5) Uani 1 1 d . . . . .
N1 N 0.2511(2) 0.5502(3) 0.18291(15) 0.0383(6) Uani 1 1 d . . . . .
N4 N -0.0096(2) 0.7754(2) 0.05798(13) 0.0334(5) Uani 1 1 d . . . . .
C28 C -0.0242(4) 0.5878(3) 0.0719(2) 0.0556(11) Uani 1 1 d . . . . .
H28 H -0.0409 0.5094 0.0637 0.067 Uiso 1 1 calc R . . . .
C18 C 0.6750(3) 0.6143(3) 0.59045(19) 0.0442(8) Uani 1 1 d . . . . .
H18 H 0.6971 0.5367 0.5933 0.053 Uiso 1 1 calc R . . . .
N2 N 0.3846(2) 0.5393(3) 0.11722(17) 0.0422(7) Uani 1 1 d . . . . .
C4 C 0.4096(3) 0.7075(3) 0.44713(19) 0.0412(8) Uani 1 1 d . . . . .
C3 C 0.3217(3) 0.7561(3) 0.4005(2) 0.0485(9) Uani 1 1 d . . . . .
H3 H 0.3199 0.8374 0.3971 0.058 Uiso 1 1 calc R . . . .
C5 C 0.3948(3) 0.6691(3) 0.5148(2) 0.0427(7) Uani 1 1 d . . . . .
C12 C 0.5989(3) 0.6728(3) 0.47066(19) 0.0406(7) Uani 1 1 d . . . . .
C10 C 0.4831(3) 0.6355(3) 0.56203(18) 0.0399(7) Uani 1 1 d . . . . .
C29 C -0.0445(4) 0.6755(3) 0.0256(2) 0.0565(11) Uani 1 1 d . . . . .
H29 H -0.0763 0.6688 -0.0198 0.068 Uiso 1 1 calc R . . . .
C33 C -0.0061(2) 0.8893(3) 0.02834(15) 0.0303(6) Uani 1 1 d . . . . .
C20 C 0.8056(2) 0.6582(3) 0.68973(15) 0.0304(6) Uani 1 1 d . . . . .
C11 C 0.5842(2) 0.6409(3) 0.53935(18) 0.0382(7) Uani 1 1 d . . . . .
C25 C 0.4407(3) 0.5203(3) 0.05721(19) 0.0395(7) Uani 1 1 d . . . . .
C24 C 0.2799(3) 0.5328(3) 0.1201(2) 0.0447(8) Uani 1 1 d . . . . .
H24 H 0.2330 0.5174 0.0814 0.054 Uiso 1 1 calc R . . . .
C31 C 0.0308(2) 0.7448(3) 0.12275(15) 0.0329(6) Uani 1 1 d . . . . .
H31 H 0.0595 0.7974 0.1562 0.039 Uiso 1 1 calc R . . . .
C17 C 0.5104(3) 0.7080(3) 0.42393(18) 0.0397(7) Uani 1 1 d . . . . .
C19 C 0.7257(3) 0.6870(3) 0.6308(2) 0.0535(10) Uani 1 1 d . . . . .
H19 H 0.7116 0.7660 0.6227 0.064 Uiso 1 1 calc R . . . .
C2 C 0.2473(3) 0.7018(3) 0.36404(18) 0.0402(7) Uani 1 1 d . . . . .
H2 H 0.2440 0.6207 0.3677 0.048 Uiso 1 1 calc R . . . .
C34 C 0.0052(3) 0.9019(3) -0.04217(16) 0.0366(6) Uani 1 1 d . . . . .
H34 H 0.0083 0.8360 -0.0704 0.044 Uiso 1 1 calc R . . . .
C1 C 0.1664(2) 0.7620(3) 0.31645(17) 0.0327(6) Uani 1 1 d . . . . .
C13 C 0.6990(3) 0.6737(4) 0.4451(2) 0.0544(9) Uani 1 1 d . . . . .
H13 H 0.7569 0.6500 0.4744 0.065 Uiso 1 1 calc R . . . .
C8 C 0.3683(4) 0.5933(5) 0.6515(3) 0.0744(14) Uani 1 1 d . . . . .
H8 H 0.3584 0.5690 0.6967 0.089 Uiso 1 1 calc R . . . .
C32 C -0.0118(3) 0.9871(3) 0.07085(16) 0.0372(7) Uani 1 1 d . . . . .
C16 C 0.5292(3) 0.7438(3) 0.3550(2) 0.0536(9) Uani 1 1 d . . . . .
H16 H 0.4731 0.7668 0.3240 0.064 Uiso 1 1 calc R . . . .
C27 C 0.3965(3) 0.4660(4) -0.0030(2) 0.0520(9) Uani 1 1 d . . . . .
H27 H 0.3270 0.4419 -0.0055 0.062 Uiso 1 1 calc R . . . .
C15 C 0.6263(4) 0.7452(4) 0.3338(2) 0.0641(11) Uani 1 1 d . . . . .
H15 H 0.6364 0.7708 0.2889 0.077 Uiso 1 1 calc R . . . .
C6 C 0.2937(3) 0.6626(4) 0.5402(3) 0.0638(11) Uani 1 1 d . . . . .
H6 H 0.2352 0.6849 0.5111 0.077 Uiso 1 1 calc R . . . .
C9 C 0.4651(3) 0.5982(4) 0.6305(2) 0.0548(9) Uani 1 1 d . . . . .
H9 H 0.5218 0.5768 0.6615 0.066 Uiso 1 1 calc R . . . .
C21 C 0.3446(3) 0.5655(5) 0.2221(2) 0.0630(11) Uani 1 1 d . . . . .
H21 H 0.3505 0.5785 0.2701 0.076 Uiso 1 1 calc R . . . .
C22 C 0.4273(4) 0.5596(5) 0.1834(2) 0.0624(11) Uani 1 1 d . . . . .
H22 H 0.4978 0.5677 0.1986 0.075 Uiso 1 1 calc R . . . .
C14 C 0.7127(3) 0.7083(5) 0.3787(3) 0.0652(11) Uani 1 1 d . . . . .
H14 H 0.7792 0.7076 0.3630 0.078 Uiso 1 1 calc R . . . .
C26 C 0.5454(3) 0.5528(4) 0.0597(2) 0.0501(9) Uani 1 1 d . . . . .
H26 H 0.5770 0.5877 0.0999 0.060 Uiso 1 1 calc R . . . .
C7 C 0.2813(4) 0.6251(6) 0.6047(3) 0.0840(17) Uani 1 1 d . . . . .
H7 H 0.2142 0.6198 0.6192 0.101 Uiso 1 1 calc R . . . .
O3W O 0.3018(4) 1.0510(5) 0.3002(4) 0.1179(19) Uani 1 1 d . . . . .
H3WA H 0.2402 1.0759 0.2889 0.177 Uiso 1 1 d G . . . .
H3WB H 0.3008 0.9767 0.3035 0.177 Uiso 1 1 d G . . . .
H32 H -0.019(3) 0.980(4) 0.121(2) 0.042(10) Uiso 1 1 d . . . . .
H1WB H -0.087(3) 0.593(4) 0.254(2) 0.049(12) Uiso 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
Co1 O1 2.083(2) . ?
Co1 O2W 2.158(2) . ?
Co1 O3 2.074(2) . ?
Co1 O1W 2.182(2) . ?
Co1 N3 2.122(2) . ?
Co1 N1 2.140(3) . ?
O1 C1 1.246(4) . ?
O4 C20 1.255(4) . ?
O3 C20 1.252(4) 3_666 ?
O2 C1 1.249(4) . ?
N3 C28 1.368(4) . ?
N3 C31 1.312(4) . ?
N1 C24 1.307(5) . ?
N1 C21 1.368(5) . ?
N4 C29 1.357(5) . ?
N4 C33 1.422(4) . ?
N4 C31 1.350(4) . ?
C28 C29 1.349(5) . ?
C18 C11 1.486(4) . ?
C18 C19 1.273(5) . ?
N2 C25 1.429(5) . ?
N2 C24 1.351(4) . ?
N2 C22 1.357(6) . ?
C4 C3 1.484(4) . ?
C4 C5 1.399(5) . ?
C4 C17 1.404(5) . ?
C3 C2 1.291(5) . ?
C5 C10 1.439(4) . ?
C5 C6 1.427(6) . ?
C12 C11 1.397(5) . ?
C12 C17 1.440(4) . ?
C12 C13 1.416(5) . ?
C10 C11 1.406(5) . ?
C10 C9 1.421(5) . ?
C33 C34 1.381(4) . ?
C33 C32 1.389(5) . ?
C20 O3 1.252(4) 3_666 ?
C20 C19 1.494(4) . ?
C25 C27 1.388(6) . ?
C25 C26 1.389(5) . ?
C17 C16 1.426(6) . ?
C2 C1 1.487(4) . ?
C34 C32 1.388(5) 3_575 ?
C13 C14 1.361(6) . ?
C8 C9 1.340(6) . ?
C8 C7 1.416(7) . ?
C32 C34 1.388(5) 3_575 ?
C16 C15 1.344(7) . ?
C27 C26 1.389(6) 3_665 ?
C15 C14 1.406(6) . ?
C6 C7 1.333(7) . ?
C21 C22 1.351(6) . ?
C26 C27 1.389(6) 3_665 ?

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
O1 Co1 O2W 172.01(9) . . ?
O1 Co1 O1W 84.43(9) . . ?
O1 Co1 N3 88.14(10) . . ?
O1 Co1 N1 95.02(10) . . ?
O2W Co1 O1W 88.52(9) . . ?
O3 Co1 O1 95.07(8) . . ?
O3 Co1 O2W 88.79(8) . . ?
O3 Co1 O1W 90.95(9) . . ?
O3 Co1 N3 175.81(9) . . ?
O3 Co1 N1 88.31(10) . . ?
N3 Co1 O2W 87.70(9) . . ?
N3 Co1 O1W 86.67(10) . . ?
N3 Co1 N1 94.11(11) . . ?
N1 Co1 O2W 92.08(10) . . ?
N1 Co1 O1W 179.03(10) . . ?
C1 O1 Co1 144.6(2) . . ?
C20 O3 Co1 131.9(2) 3_666 . ?
C28 N3 Co1 130.1(2) . . ?
C31 N3 Co1 123.9(2) . . ?
C31 N3 C28 105.3(3) . . ?
C24 N1 Co1 130.3(2) . . ?
C24 N1 C21 102.7(3) . . ?
C21 N1 Co1 126.8(3) . . ?
C29 N4 C33 127.4(3) . . ?
C31 N4 C29 106.7(3) . . ?
C31 N4 C33 125.7(3) . . ?
C29 C28 N3 109.8(3) . . ?
C19 C18 C11 126.5(3) . . ?
C24 N2 C25 126.9(3) . . ?
C24 N2 C22 106.9(3) . . ?
C22 N2 C25 126.1(3) . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 C17 120.1(3) . . ?
C17 C4 C3 118.6(3) . . ?
C2 C3 C4 129.2(3) . . ?
C4 C5 C10 120.2(3) . . ?
C4 C5 C6 122.5(3) . . ?
C6 C5 C10 117.3(4) . . ?
C11 C12 C17 119.7(3) . . ?
C11 C12 C13 122.2(3) . . ?
C13 C12 C17 118.1(3) . . ?
C11 C10 C5 119.3(3) . . ?
C11 C10 C9 122.0(3) . . ?
C9 C10 C5 118.7(3) . . ?
C28 C29 N4 106.6(3) . . ?
C34 C33 N4 119.8(3) . . ?
C34 C33 C32 120.5(3) . . ?
C32 C33 N4 119.7(3) . . ?
O4 C20 C19 117.3(3) . . ?
O3 C20 O4 125.6(3) 3_666 . ?
O3 C20 C19 117.1(3) 3_666 . ?
C12 C11 C18 120.8(3) . . ?
C12 C11 C10 120.7(3) . . ?
C10 C11 C18 118.5(3) . . ?
C27 C25 N2 122.8(3) . . ?
C27 C25 C26 118.0(3) . . ?
C26 C25 N2 119.2(3) . . ?
N1 C24 N2 113.2(3) . . ?
N3 C31 N4 111.5(3) . . ?
C4 C17 C12 119.9(3) . . ?
C4 C17 C16 122.2(3) . . ?
C16 C17 C12 117.9(3) . . ?
C18 C19 C20 126.5(3) . . ?
C3 C2 C1 123.5(3) . . ?
C33 C34 C32 119.9(3) . 3_575 ?
O1 C1 O2 122.9(3) . . ?
O1 C1 C2 119.1(3) . . ?
O2 C1 C2 118.0(3) . . ?
C14 C13 C12 121.6(4) . . ?
C9 C8 C7 119.8(5) . . ?
C34 C32 C33 119.5(3) 3_575 . ?
C15 C16 C17 121.5(3) . . ?
C25 C27 C26 120.8(4) . 3_665 ?
C16 C15 C14 120.8(4) . . ?
C7 C6 C5 121.5(4) . . ?
C8 C9 C10 121.5(4) . . ?
C22 C21 N1 112.6(4) . . ?
C21 C22 N2 104.6(4) . . ?
C13 C14 C15 120.0(4) . . ?
C25 C26 C27 121.2(4) . 3_665 ?
C6 C7 C8 121.2(4) . . ?

_olex2_date_sample_data_collection 1411816848.28
_olex2_submission_special_instructions 'No special instructions were received'
