# 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 2018

####################################################################### 
# 
# 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_bmo5_2mCd
_database_code_depnum_ccdc_archive 'CCDC 1584878'
_audit_update_record             
;
2017-11-10 deposited with the CCDC.
2018-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H31 Cd N5 O5'
_chemical_formula_weight         641.99

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   11.2374(3)
_cell_length_b                   6.78252(13)
_cell_length_c                   18.7482(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.4013(19)
_cell_angle_gamma                90
_cell_volume                     1428.52(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    5607
_cell_measurement_theta_min      3.69
_cell_measurement_theta_max      29.06

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_F_000             656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.811
_shelx_estimated_absorpt_T_min   0.902
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.98440
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 10.6168
_diffrn_reflns_number            11382
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.509
_diffrn_reflns_theta_max         26.361
_diffrn_reflns_theta_full        26.361
_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 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2920
_reflns_number_gt                2530
_reflns_threshold_expression     >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 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'

_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)+(0.0254P)²+1.0594P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2920
_refine_ls_number_parameters     255
_refine_ls_number_restraints     234
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0641
_refine_ls_wR_factor_gt          0.0609
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_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
Cd1 Cd 0.5000 0.75994(3) 0.7500 0.02427(8) Uani 1 2 d S T P A .
N1 N 0.60022(18) 0.9654(3) 0.67964(10) 0.0289(4) Uani 1 1 d . . . . .
N2 N 0.62654(18) 1.2256(3) 0.61197(10) 0.0302(4) Uani 1 1 d . . . . .
C1 C 0.6986(2) 0.9373(4) 0.63962(15) 0.0396(6) Uani 1 1 d . . . . .
H1 H 0.7476 0.8232 0.6412 0.048 Uiso 1 1 calc R U . . .
C2 C 0.7158(3) 1.0954(4) 0.59752(16) 0.0468(7) Uani 1 1 d . . . . .
H2 H 0.7775 1.1128 0.5644 0.056 Uiso 1 1 calc R U . . .
C3 C 0.5601(2) 1.1426(4) 0.66126(12) 0.0314(5) Uani 1 1 d . . . . .
H3 H 0.4920 1.2028 0.6810 0.038 Uiso 1 1 calc R U . . .
C4 C 0.6027(2) 1.4170(3) 0.57842(13) 0.0342(6) Uani 1 1 d . . . . .
H4A H 0.6783 1.4740 0.5620 0.041 Uiso 1 1 calc R U . . .
H4B H 0.5694 1.5080 0.6141 0.041 Uiso 1 1 calc R U . . .
C5 C 0.5159(2) 1.3991(3) 0.51552(12) 0.0326(6) Uani 1 1 d . . . . .
H5A H 0.4426 1.3327 0.5311 0.039 Uiso 1 1 calc R U . . .
H5B H 0.5518 1.3168 0.4781 0.039 Uiso 1 1 calc R U . . .
O11 O 0.36335(19) 0.4943(3) 0.74277(10) 0.0490(5) Uani 1 1 d . . . . .
O12 O 0.3605(2) 0.7061(3) 0.65589(10) 0.0505(5) Uani 1 1 d . . . . .
C11 C 0.3279(2) 0.5485(3) 0.68267(12) 0.0268(5) Uani 1 1 d . U . . .
C12 C 0.2475(19) 0.430(2) 0.6332(8) 0.0253(19) Uani 0.5 1 d . U P A 1
C13 C 0.1988(11) 0.5082(12) 0.5706(6) 0.0251(15) Uani 0.5 1 d . U P A 1
H13 H 0.2143 0.6415 0.5584 0.030 Uiso 0.5 1 calc R U P A 1
C14 C 0.1284(7) 0.3942(10) 0.5261(4) 0.0284(14) Uani 0.5 1 d . U P A 1
H14 H 0.0953 0.4506 0.4837 0.034 Uiso 0.5 1 calc R U P A 1
C15 C 0.1046(6) 0.1986(11) 0.5418(4) 0.0286(12) Uani 0.5 1 d . U P A 1
C16 C 0.1569(7) 0.1175(9) 0.6021(4) 0.0319(13) Uani 0.5 1 d . U P A 1
H16 H 0.1439 -0.0177 0.6127 0.038 Uiso 0.5 1 calc R U P A 1
C17 C 0.2293(10) 0.2315(17) 0.6484(4) 0.0321(16) Uani 0.5 1 d . U P A 1
H17 H 0.2654 0.1736 0.6897 0.039 Uiso 0.5 1 calc R U P A 1
C18 C 0.0235(5) 0.0869(8) 0.4938(3) 0.0324(10) Uani 0.5 1 d . U P A 1
H18 H 0.0031 0.1467 0.4494 0.039 Uiso 0.5 1 calc R U P A 1
C12' C 0.2474(18) 0.399(2) 0.6451(8) 0.0249(19) Uani 0.5 1 d . U P A 2
C13' C 0.1977(12) 0.4517(12) 0.5800(6) 0.0288(17) Uani 0.5 1 d . U P A 2
H13' H 0.2118 0.5797 0.5615 0.035 Uiso 0.5 1 calc R U P A 2
C14' C 0.1266(6) 0.3188(12) 0.5408(4) 0.0277(13) Uani 0.5 1 d . U P A 2
H14' H 0.0930 0.3563 0.4959 0.033 Uiso 0.5 1 calc R U P A 2
C15' C 0.1055(6) 0.1331(9) 0.5678(4) 0.0258(12) Uani 0.5 1 d . U P A 2
C16' C 0.1575(6) 0.0829(9) 0.6335(3) 0.0303(13) Uani 0.5 1 d . U P A 2
H16' H 0.1454 -0.0457 0.6521 0.036 Uiso 0.5 1 calc R U P A 2
C17' C 0.2264(10) 0.2160(16) 0.6725(4) 0.0301(15) Uani 0.5 1 d . U P A 2
H17' H 0.2589 0.1802 0.7179 0.036 Uiso 0.5 1 calc R U P A 2
C18' C 0.0277(5) -0.0125(9) 0.5308(3) 0.0290(10) Uani 0.5 1 d . U P A 2
H18' H 0.0170 -0.1357 0.5539 0.035 Uiso 0.5 1 calc R U P A 2
O1D O -0.1058(4) 0.5563(7) 0.6400(2) 0.0637(13) Uani 0.5 1 d . . P . .
N1D N 0.0000 0.5357(7) 0.7500 0.0645(11) Uani 1 2 d S T P . .
C1D C -0.0588(3) 0.4372(8) 0.6935(2) 0.0876(14) Uani 1 1 d . . . . .
C2D C 0.0286(9) 0.7471(11) 0.7447(8) 0.083(3) Uani 0.5 1 d . . P . .


_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
Cd1 N1 2.2413(19) . yes
Cd1 N1 2.2413(19) 2_656 ?
Cd1 O11 2.3692(18) . yes
Cd1 O11 2.3692(18) 2_656 ?
Cd1 O12 2.3600(19) . yes
Cd1 O12 2.3600(19) 2_656 ?
Cd1 C11 2.696(2) . ?
Cd1 C11 2.696(2) 2_656 ?
N1 C1 1.364(3) . ?
N1 C3 1.326(3) . ?
N2 C2 1.368(3) . ?
N2 C3 1.328(3) . ?
N2 C4 1.465(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.348(4) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.516(3) . ?
C5 C5 1.526(4) 3_686 ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
O11 C11 1.242(3) . ?
O12 C11 1.240(3) . ?
C11 C12 1.511(19) . ?
C11 C12' 1.519(18) . ?
C12 C13 1.389(15) . ?
C12 C17 1.391(15) . ?
C13 H13 0.9500 . ?
C13 C14 1.373(13) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(8) . ?
C15 C16 1.377(8) . ?
C15 C18 1.474(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.406(12) . ?
C17 H17 0.9500 . ?
C18 C18 1.315(11) 3_556 ?
C18 H18 0.9500 . ?
C12' C13' 1.375(15) . ?
C12' C17' 1.367(15) . ?
C13' H13' 0.9500 . ?
C13' C14' 1.401(14) . ?
C14' H14' 0.9500 . ?
C14' C15' 1.379(9) . ?
C15' C16' 1.393(8) . ?
C15' C18' 1.480(9) . ?
C16' H16' 0.9500 . ?
C16' C17' 1.386(12) . ?
C17' H17' 0.9500 . ?
C18' C18' 1.311(11) 3_556 ?
C18' H18' 0.9500 . ?
O1D C1D 1.383(6) . ?
N1D C1D 1.404(4) . ?
N1D C1D 1.404(4) 2_556 ?
N1D C2D 1.474(8) . ?
N1D C2D 1.474(8) 2_556 ?
C2D C2D 0.677(15) 2_556 ?

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
N1 Cd1 N1 103.11(10) 2_656 . yes
N1 Cd1 O11 99.92(7) . 2_656 yes
N1 Cd1 O11 99.92(7) 2_656 . ?
N1 Cd1 O11 140.67(7) . . yes
N1 Cd1 O11 140.67(7) 2_656 2_656 ?
N1 Cd1 O12 89.45(7) . . yes
N1 Cd1 O12 89.45(7) 2_656 2_656 ?
N1 Cd1 O12 101.66(8) . 2_656 yes
N1 Cd1 O12 101.66(8) 2_656 . ?
N1 Cd1 C11 103.95(7) 2_656 . ?
N1 Cd1 C11 103.96(7) . 2_656 ?
N1 Cd1 C11 114.84(7) . . ?
N1 Cd1 C11 114.84(7) 2_656 2_656 ?
O11 Cd1 O11 80.97(10) . 2_656 yes
O11 Cd1 C11 27.41(6) . . ?
O11 Cd1 C11 27.41(6) 2_656 2_656 ?
O11 Cd1 C11 94.52(7) . 2_656 ?
O11 Cd1 C11 94.52(7) 2_656 . ?
O12 Cd1 O11 54.67(6) . . yes
O12 Cd1 O11 54.67(6) 2_656 2_656 ?
O12 Cd1 O11 110.05(7) . 2_656 yes
O12 Cd1 O11 110.05(7) 2_656 . ?
O12 Cd1 O12 162.19(9) 2_656 . yes
O12 Cd1 C11 27.36(7) . . ?
O12 Cd1 C11 27.36(7) 2_656 2_656 ?
O12 Cd1 C11 136.34(7) . 2_656 ?
O12 Cd1 C11 136.34(7) 2_656 . ?
C11 Cd1 C11 115.75(10) 2_656 . ?
C1 N1 Cd1 131.47(15) . . ?
C3 N1 Cd1 122.93(17) . . ?
C3 N1 C1 105.0(2) . . ?
C2 N2 C4 127.9(2) . . ?
C3 N2 C2 106.9(2) . . ?
C3 N2 C4 125.1(2) . . ?
N1 C1 H1 125.1 . . ?
C2 C1 N1 109.9(2) . . ?
C2 C1 H1 125.1 . . ?
N2 C2 H2 126.8 . . ?
C1 C2 N2 106.4(2) . . ?
C1 C2 H2 126.8 . . ?
N1 C3 N2 111.8(2) . . ?
N1 C3 H3 124.1 . . ?
N2 C3 H3 124.1 . . ?
N2 C4 H4A 109.3 . . ?
N2 C4 H4B 109.3 . . ?
N2 C4 C5 111.75(19) . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C4 C5 C5 111.4(3) . 3_686 ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
C5 C5 H5A 109.3 3_686 . ?
C5 C5 H5B 109.3 3_686 . ?
H5A C5 H5B 108.0 . . ?
C11 O11 Cd1 91.13(14) . . ?
C11 O12 Cd1 91.61(15) . . ?
O11 C11 Cd1 61.46(12) . . ?
O11 C11 C12 124.9(5) . . ?
O11 C11 C12' 113.4(5) . . ?
O12 C11 Cd1 61.03(13) . . ?
O12 C11 O11 122.1(2) . . ?
O12 C11 C12 112.9(5) . . ?
O12 C11 C12' 124.4(5) . . ?
C12 C11 Cd1 169.1(7) . . ?
C12' C11 Cd1 169.6(7) . . ?
C13 C12 C11 122.1(10) . . ?
C13 C12 C17 119.1(12) . . ?
C17 C12 C11 118.6(10) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.5(9) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.4(6) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 C18 118.8(6) . . ?
C16 C15 C14 118.4(6) . . ?
C16 C15 C18 122.8(7) . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.1(6) . . ?
C17 C16 H16 119.5 . . ?
C12 C17 C16 119.4(9) . . ?
C12 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C15 C18 H18 116.6 . . ?
C18 C18 C15 126.7(8) 3_556 . ?
C18 C18 H18 116.6 3_556 . ?
C13' C12' C11 117.6(10) . . ?
C17' C12' C11 122.5(10) . . ?
C17' C12' C13' 119.9(12) . . ?
C12' C13' H13' 119.6 . . ?
C12' C13' C14' 120.8(8) . . ?
C14' C13' H13' 119.6 . . ?
C13' C14' H14' 120.1 . . ?
C15' C14' C13' 119.7(6) . . ?
C15' C14' H14' 120.1 . . ?
C14' C15' C16' 118.4(6) . . ?
C14' C15' C18' 122.8(7) . . ?
C16' C15' C18' 118.7(6) . . ?
C15' C16' H16' 119.2 . . ?
C17' C16' C15' 121.6(6) . . ?
C17' C16' H16' 119.2 . . ?
C12' C17' C16' 119.6(9) . . ?
C12' C17' H17' 120.2 . . ?
C16' C17' H17' 120.2 . . ?
C15' C18' H18' 117.0 . . ?
C18' C18' C15' 126.1(8) 3_556 . ?
C18' C18' H18' 117.0 3_556 . ?
C1D N1D C1D 123.2(6) . 2_556 ?
C1D N1D C2D 114.5(7) . 2_556 ?
C1D N1D C2D 114.5(7) 2_556 . ?
C1D N1D C2D 120.7(7) . . ?
C1D N1D C2D 120.7(7) 2_556 2_556 ?
C2D N1D C2D 26.6(6) 2_556 . ?
O1D C1D N1D 115.7(5) . . ?
C2D C2D N1D 76.7(3) 2_556 . ?

_refine_diff_density_max         0.527
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_bmo285Co
_database_code_depnum_ccdc_archive 'CCDC 1584880'
_audit_update_record             
;
2017-11-10 deposited with the CCDC.
2018-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H31 Co N5 O5'
_chemical_formula_weight         588.52

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   11.4594(3)
_cell_length_b                   6.5882(2)
_cell_length_c                   18.3365(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.145(3)
_cell_angle_gamma                90
_cell_volume                     1383.39(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    2987
_cell_measurement_theta_min      3.70
_cell_measurement_theta_max      27.59

_exptl_crystal_description       stick
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_F_000             614
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.668
_shelx_estimated_absorpt_T_min   0.757
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.96723
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_reflns_number            6164
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.286
_diffrn_reflns_theta_max         25.676
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2601
_reflns_number_gt                2157
_reflns_threshold_expression     >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 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2015)'

_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+0.8788P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2601
_refine_ls_number_parameters     272
_refine_ls_number_restraints     274
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.1094
_refine_ls_wR_factor_gt          0.1032
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.000
_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
Co1 Co 0.5000 0.75309(7) 0.7500 0.02366(17) Uani 1 2 d S T P . .
N1 N 0.58923(18) 0.9404(3) 0.68355(10) 0.0287(5) Uani 1 1 d . . . . .
N2 N 0.61992(19) 1.2052(3) 0.61361(11) 0.0299(5) Uani 1 1 d . . . . .
C1 C 0.6909(2) 0.9111(4) 0.64767(15) 0.0357(6) Uani 1 1 d . . . . .
H1 H 0.7401 0.7956 0.6528 0.043 Uiso 1 1 calc R U . . .
C2 C 0.7101(2) 1.0723(4) 0.60390(16) 0.0432(7) Uani 1 1 d . . . . .
H2 H 0.7735 1.0899 0.5726 0.052 Uiso 1 1 calc R U . . .
C3 C 0.5507(2) 1.1207(4) 0.66158(13) 0.0324(6) Uani 1 1 d . . . . .
H3 H 0.4816 1.1824 0.6782 0.039 Uiso 1 1 calc R U . . .
C4 C 0.6004(2) 1.4045(4) 0.57936(13) 0.0330(6) Uani 1 1 d . . . . .
H4A H 0.6756 1.4576 0.5626 0.040 Uiso 1 1 calc R U . . .
H4B H 0.5712 1.5002 0.6161 0.040 Uiso 1 1 calc R U . . .
C5 C 0.5136(2) 1.3942(4) 0.51514(13) 0.0314(6) Uani 1 1 d . . . . .
H5A H 0.4406 1.3298 0.5307 0.038 Uiso 1 1 calc R U . . .
H5B H 0.5460 1.3091 0.4763 0.038 Uiso 1 1 calc R U . . .
C11 C 0.3308(2) 0.5604(4) 0.68599(13) 0.0290(6) Uani 1 1 d D U . . .
O11 O 0.3851(4) 0.6926(7) 0.6632(2) 0.0441(10) Uani 0.6 1 d D U P A 1
O12 O 0.3469(4) 0.4953(6) 0.7540(2) 0.0495(10) Uani 0.6 1 d D U P A 1
C12 C 0.253(2) 0.434(3) 0.6399(15) 0.0286(19) Uani 0.6 1 d . U P A 1
C13 C 0.2073(15) 0.5134(17) 0.5761(10) 0.0333(18) Uani 0.6 1 d . U P A 1
H13 H 0.2260 0.6491 0.5635 0.040 Uiso 0.6 1 calc R U P A 1
C14 C 0.1336(7) 0.4006(10) 0.5286(4) 0.0331(15) Uani 0.6 1 d . U P A 1
H14 H 0.1025 0.4623 0.4852 0.040 Uiso 0.6 1 calc R U P A 1
C15 C 0.1051(6) 0.1989(12) 0.5439(3) 0.0321(14) Uani 0.6 1 d . U P A 1
C16 C 0.1535(7) 0.1133(12) 0.6070(4) 0.0362(16) Uani 0.6 1 d . U P A 1
H16 H 0.1383 -0.0252 0.6175 0.043 Uiso 0.6 1 calc R U P A 1
C17 C 0.2241(11) 0.226(3) 0.6554(5) 0.0354(18) Uani 0.6 1 d . U P A 1
H17 H 0.2536 0.1646 0.6992 0.042 Uiso 0.6 1 calc R U P A 1
C18 C 0.0241(4) 0.0895(8) 0.4943(3) 0.0352(10) Uani 0.6 1 d . U P A 1
H18 H 0.0040 0.1540 0.4492 0.042 Uiso 0.6 1 calc R U P A 1
O11' O 0.4025(4) 0.5067(8) 0.7312(3) 0.0270(12) Uani 0.4 1 d D U P A 2
O12' O 0.3282(5) 0.7550(8) 0.6635(3) 0.0347(13) Uani 0.4 1 d D U P A 2
C12' C 0.250(4) 0.409(5) 0.643(2) 0.029(2) Uani 0.4 1 d . U P A 2
C13' C 0.198(2) 0.469(3) 0.5739(14) 0.031(2) Uani 0.4 1 d . U P A 2
H13' H 0.2093 0.6002 0.5543 0.037 Uiso 0.4 1 calc R U P A 2
C14' C 0.1294(11) 0.3239(19) 0.5370(6) 0.032(2) Uani 0.4 1 d . U P A 2
H14' H 0.0949 0.3555 0.4904 0.038 Uiso 0.4 1 calc R U P A 2
C15' C 0.1113(9) 0.1368(15) 0.5670(6) 0.0292(17) Uani 0.4 1 d . U P A 2
C16' C 0.1667(11) 0.088(2) 0.6333(5) 0.034(2) Uani 0.4 1 d . U P A 2
H16' H 0.1547 -0.0427 0.6538 0.041 Uiso 0.4 1 calc R U P A 2
C17' C 0.2398(18) 0.226(4) 0.6707(9) 0.034(2) Uani 0.4 1 d . U P A 2
H17' H 0.2809 0.1892 0.7147 0.041 Uiso 0.4 1 calc R U P A 2
C18' C 0.0318(6) -0.0130(14) 0.5302(4) 0.0320(14) Uani 0.4 1 d . U P A 2
H18' H 0.0265 -0.1421 0.5529 0.038 Uiso 0.4 1 calc R U P A 2
O1D O -0.1161(4) 0.5170(8) 0.6403(2) 0.0655(14) Uani 0.5 1 d . . P . .
N1D N 0.0000 0.5135(6) 0.7500 0.0530(10) Uani 1 2 d S T P . .
C1D C -0.0607(3) 0.4097(7) 0.69383(19) 0.0667(11) Uani 1 1 d . . . . .
C2D C 0.017(3) 0.7349(11) 0.754(2) 0.082(6) Uani 0.5 1 d . . P . .


_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 N1 2.036(2) . yes
Co1 N1 2.036(2) 2_656 ?
Co1 O11 2.066(4) . yes
Co1 O11 2.066(4) 2_656 ?
Co1 O11' 1.993(5) . yes
Co1 O11' 1.993(5) 2_656 ?
N1 C1 1.373(3) . ?
N1 C3 1.325(3) . ?
N2 C2 1.371(3) . ?
N2 C3 1.328(3) . ?
N2 C4 1.469(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.354(4) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.514(4) . ?
C5 C5 1.528(5) 3_686 ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C11 O11 1.157(4) . ?
C11 O12 1.325(4) . ?
C11 C12 1.47(3) . ?
C11 O11' 1.199(5) . ?
C11 O12' 1.347(6) . ?
C11 C12' 1.56(4) . ?
C12 C13 1.37(3) . ?
C12 C17 1.44(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.403(14) . ?
C14 H14 0.9500 . ?
C14 C15 1.400(9) . ?
C15 C16 1.384(8) . ?
C15 C18 1.465(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(13) . ?
C17 H17 0.9500 . ?
C18 C18 1.322(11) 3_556 ?
C18 H18 0.9500 . ?
C12' C13' 1.43(4) . ?
C12' C17' 1.32(4) . ?
C13' H13' 0.9500 . ?
C13' C14' 1.39(2) . ?
C14' H14' 0.9500 . ?
C14' C15' 1.368(14) . ?
C15' C16' 1.389(11) . ?
C15' C18' 1.488(13) . ?
C16' H16' 0.9500 . ?
C16' C17' 1.40(2) . ?
C17' H17' 0.9500 . ?
C18' C18' 1.313(15) 3_556 ?
C18' H18' 0.9500 . ?
O1D C1D 1.349(6) . ?
N1D C1D 1.399(4) . ?
N1D C1D 1.399(4) 2_556 ?
N1D C2D 1.473(9) . ?
N1D C2D 1.473(9) 2_556 ?
C2D C2D 0.41(5) 2_556 ?

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
N1 Co1 N1 105.38(12) 2_656 . yes
N1 Co1 O11 88.64(12) . . yes
N1 Co1 O11 88.64(12) 2_656 2_656 ?
N1 Co1 O11 104.93(14) . 2_656 yes
N1 Co1 O11 104.93(14) 2_656 . ?
O11 Co1 O11 157.8(3) . 2_656 yes
O11' Co1 N1 107.84(15) . 2_656 yes
O11' Co1 N1 107.84(15) 2_656 . ?
O11' Co1 N1 132.92(16) . . yes
O11' Co1 N1 132.92(16) 2_656 2_656 ?
O11' Co1 O11' 70.9(3) 2_656 . yes
C1 N1 Co1 130.95(17) . . ?
C3 N1 Co1 123.80(17) . . ?
C3 N1 C1 105.1(2) . . ?
C2 N2 C4 128.2(2) . . ?
C3 N2 C2 106.9(2) . . ?
C3 N2 C4 124.9(2) . . ?
N1 C1 H1 125.3 . . ?
C2 C1 N1 109.5(2) . . ?
C2 C1 H1 125.3 . . ?
N2 C2 H2 126.7 . . ?
C1 C2 N2 106.5(2) . . ?
C1 C2 H2 126.7 . . ?
N1 C3 N2 112.1(2) . . ?
N1 C3 H3 123.9 . . ?
N2 C3 H3 123.9 . . ?
N2 C4 H4A 109.2 . . ?
N2 C4 H4B 109.2 . . ?
N2 C4 C5 112.2(2) . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
C4 C5 C5 111.2(3) . 3_686 ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
C5 C5 H5A 109.4 3_686 . ?
C5 C5 H5B 109.4 3_686 . ?
H5A C5 H5B 108.0 . . ?
O11 C11 O12 121.7(3) . . ?
O11 C11 C12 122.9(9) . . ?
O12 C11 C12 114.8(9) . . ?
O11' C11 O12' 120.0(4) . . ?
O11' C11 C12' 122.9(13) . . ?
O12' C11 C12' 116.5(13) . . ?
C11 O11 Co1 101.7(3) . . ?
C13 C12 C11 118.8(12) . . ?
C13 C12 C17 116.7(18) . . ?
C17 C12 C11 124.5(19) . . ?
C12 C13 H13 119.0 . . ?
C12 C13 C14 122.1(11) . . ?
C14 C13 H13 119.0 . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.2(8) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C18 119.3(6) . . ?
C16 C15 C14 117.7(6) . . ?
C16 C15 C18 122.9(7) . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.4(8) . . ?
C17 C16 H16 119.3 . . ?
C12 C17 H17 119.6 . . ?
C16 C17 C12 120.9(12) . . ?
C16 C17 H17 119.6 . . ?
C15 C18 H18 116.6 . . ?
C18 C18 C15 126.8(8) 3_556 . ?
C18 C18 H18 116.6 3_556 . ?
C11 O11' Co1 104.1(4) . . ?
C13' C12' C11 119.6(19) . . ?
C17' C12' C11 117(3) . . ?
C17' C12' C13' 124(3) . . ?
C12' C13' H13' 121.6 . . ?
C14' C13' C12' 116.7(16) . . ?
C14' C13' H13' 121.6 . . ?
C13' C14' H14' 119.6 . . ?
C15' C14' C13' 120.8(12) . . ?
C15' C14' H14' 119.6 . . ?
C14' C15' C16' 119.3(10) . . ?
C14' C15' C18' 121.0(10) . . ?
C16' C15' C18' 119.7(10) . . ?
C15' C16' H16' 119.2 . . ?
C15' C16' C17' 121.6(12) . . ?
C17' C16' H16' 119.2 . . ?
C12' C17' C16' 118(2) . . ?
C12' C17' H17' 121.2 . . ?
C16' C17' H17' 121.2 . . ?
C15' C18' H18' 116.3 . . ?
C18' C18' C15' 127.3(12) 3_556 . ?
C18' C18' H18' 116.3 3_556 . ?
C1D N1D C1D 121.5(5) . 2_556 ?
C1D N1D C2D 112.9(11) . 2_556 ?
C1D N1D C2D 112.9(11) 2_556 . ?
C1D N1D C2D 125.3(11) . . ?
C1D N1D C2D 125.3(11) 2_556 2_556 ?
C2D N1D C2D 16(2) 2_556 . ?
O1D C1D N1D 119.1(4) . . ?
C2D C2D N1D 82.0(10) 2_556 . ?

_refine_diff_density_max         0.470
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_bmo-zn6
_database_code_depnum_ccdc_archive 'CCDC 1584882'
_audit_update_record             
;
2017-11-10 deposited with the CCDC.
2018-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H28 N4 O4 Zn'
_chemical_formula_weight         549.91

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

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

_cell_length_a                   8.6880(4)
_cell_length_b                   14.6001(6)
_cell_length_c                   23.4501(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2974.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    2535
_cell_measurement_theta_min      4.02
_cell_measurement_theta_max      25.84

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_F_000             1144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.862
_shelx_estimated_absorpt_T_min   0.794
_shelx_estimated_absorpt_T_max   0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88951
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_reflns_number            7843
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.475
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2724
_reflns_number_gt                2037
_reflns_threshold_expression     >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 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2015)'

_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)+(0.1317P)²+8.2634P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2724
_refine_ls_number_parameters     258
_refine_ls_number_restraints     271
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0805
_refine_ls_wR_factor_ref         0.2496
_refine_ls_wR_factor_gt          0.2273
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_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 0.5000 0.32595(6) 0.7500 0.0457(4) Uani 1 2 d S T P . .
O11 O 0.5817(5) 0.2395(2) 0.69417(16) 0.0601(12) Uani 1 1 d . . . . .
O12 O 0.6230(6) 0.3572(3) 0.63709(19) 0.0717(13) Uani 1 1 d . . . . .
C11 C 0.6354(7) 0.2759(4) 0.6487(2) 0.0540(14) Uani 1 1 d . . . . .
C12 C 0.7210(7) 0.2144(4) 0.6093(3) 0.0579(16) Uani 1 1 d . . . . .
C13 C 0.7489(8) 0.1241(4) 0.6229(3) 0.0617(17) Uani 1 1 d . . . . .
H13 H 0.7088 0.0997 0.6574 0.074 Uiso 1 1 calc R U . . .
C14 C 0.8336(8) 0.0683(4) 0.5873(3) 0.0654(18) Uani 1 1 d . . . . .
H14 H 0.8530 0.0068 0.5984 0.079 Uiso 1 1 calc R U . . .
C15 C 0.8919(8) 0.1004(4) 0.5353(3) 0.0597(16) Uani 1 1 d . . . . .
C16 C 0.8589(9) 0.1903(4) 0.5216(3) 0.073(2) Uani 1 1 d . . . . .
H16 H 0.8952 0.2146 0.4865 0.088 Uiso 1 1 calc R U . . .
C17 C 0.7747(9) 0.2459(4) 0.5575(3) 0.074(2) Uani 1 1 d . . . . .
H17 H 0.7532 0.3071 0.5463 0.089 Uiso 1 1 calc R U . . .
C18 C 0.9831(7) 0.0442(4) 0.4964(3) 0.0639(18) Uani 1 1 d . . . . .
H18 H 1.0216 0.0730 0.4630 0.077 Uiso 1 1 calc R U . . .
N1 N 0.6647(19) 0.4177(15) 0.7807(9) 0.067(2) Uani 0.4 1 d D U P A 1
C1 C 0.659(2) 0.4529(12) 0.8329(10) 0.067(2) Uani 0.4 1 d D U P A 1
H1 H 0.5926 0.4349 0.8630 0.080 Uiso 0.4 1 calc R U P A 1
C2 C 0.778(2) 0.4632(12) 0.7526(7) 0.073(2) Uani 0.4 1 d D U P A 1
H2 H 0.8028 0.4550 0.7135 0.087 Uiso 0.4 1 calc R U P A 1
C3 C 0.851(2) 0.5217(12) 0.7881(7) 0.079(3) Uani 0.4 1 d D U P A 1
H3 H 0.9415 0.5567 0.7813 0.095 Uiso 0.4 1 calc R U P A 1
N1' N 0.627(2) 0.4253(14) 0.7769(9) 0.066(2) Uani 0.4 1 d D U P A 2
C1' C 0.683(2) 0.4435(12) 0.8276(10) 0.068(2) Uani 0.4 1 d D U P A 2
H1' H 0.6649 0.4033 0.8587 0.082 Uiso 0.4 1 calc R U P A 2
C2' C 0.669(2) 0.4998(12) 0.7445(7) 0.079(3) Uani 0.4 1 d D U P A 2
H2' H 0.6439 0.5098 0.7055 0.094 Uiso 0.4 1 calc R U P A 2
C3' C 0.752(2) 0.5567(12) 0.7786(7) 0.082(3) Uani 0.4 1 d D U P A 2
H3' H 0.7956 0.6134 0.7669 0.099 Uiso 0.4 1 calc R U P A 2
N1" N 0.709(3) 0.358(2) 0.7755(10) 0.067(3) Uani 0.2 1 d D U P A 3
C1" C 0.752(3) 0.367(2) 0.8284(11) 0.068(3) Uani 0.2 1 d D U P A 3
H1" H 0.6817 0.3573 0.8590 0.082 Uiso 0.2 1 calc R U P A 3
C2" C 0.833(3) 0.391(3) 0.7448(12) 0.072(3) Uani 0.2 1 d D U P A 3
H2" H 0.8395 0.3976 0.7046 0.086 Uiso 0.2 1 calc R U P A 3
C3" C 0.944(4) 0.411(3) 0.7833(11) 0.077(3) Uani 0.2 1 d D U P A 3
H3" H 1.0412 0.4369 0.7742 0.092 Uiso 0.2 1 calc R U P A 3
C4" C 0.985(3) 0.414(2) 0.8901(13) 0.086(6) Uani 0.2 1 d D U P A 3
H4"1 H 0.9965 0.3586 0.9142 0.103 Uiso 0.2 1 calc R U P A 3
H4"2 H 1.0891 0.4340 0.8787 0.103 Uiso 0.2 1 calc R U P A 3
N2" N 0.896(3) 0.388(2) 0.8375(10) 0.075(4) Uani 0.2 1 d D U P A 3
N2 N 0.7655(9) 0.5183(5) 0.8346(3) 0.0790(17) Uani 0.8 1 d D U P . .
C4 C 0.8238(12) 0.5596(6) 0.8882(4) 0.089(3) Uani 0.8 1 d D U P A .
H4A H 0.7362 0.5841 0.9104 0.107 Uiso 0.8 1 calc R U P . .
H4B H 0.8932 0.6113 0.8789 0.107 Uiso 0.8 1 calc R U P . .
C5 C 0.9131(11) 0.4876(6) 0.9251(4) 0.107(3) Uani 1 1 d D . . . .
C6 C 0.9578(12) 0.5337(5) 0.9818(4) 0.127(4) Uani 1 1 d D . . . .
H6A H 1.0240 0.5875 0.9742 0.152 Uiso 1 1 calc R U . . .
H6B H 0.8641 0.5550 1.0018 0.152 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
Zn1 O11 1.952(4) . yes
Zn1 O11 1.952(4) 3_656 ?
Zn1 N1 2.09(2) . yes
Zn1 N1 2.09(2) 3_656 ?
Zn1 N1' 1.93(2) . yes
Zn1 N1' 1.93(2) 3_656 ?
Zn1 N1" 1.97(2) . yes
Zn1 N1" 1.97(2) 3_656 ?
O11 C11 1.280(6) . ?
O12 C11 1.223(6) . ?
C11 C12 1.487(8) . ?
C12 C13 1.378(8) . ?
C12 C17 1.381(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.403(7) . ?
C15 C16 1.382(8) . ?
C15 C18 1.460(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(8) . ?
C17 H17 0.9500 . ?
C18 C18 1.333(12) 5_756 ?
C18 H18 0.9500 . ?
N1 C1 1.327(17) . ?
N1 C2 1.360(17) . ?
C1 H1 0.9500 . ?
C1 N2 1.330(16) . ?
C2 H2 0.9500 . ?
C2 C3 1.350(16) . ?
C3 H3 0.9500 . ?
C3 N2 1.320(14) . ?
N1' C1' 1.314(17) . ?
N1' C2' 1.376(17) . ?
C1' H1' 0.9500 . ?
C1' N2 1.315(16) . ?
C2' H2' 0.9500 . ?
C2' C3' 1.363(16) . ?
C3' H3' 0.9500 . ?
C3' N2 1.433(15) . ?
N1" C1" 1.301(19) . ?
N1" C2" 1.382(19) . ?
C1" H1" 0.9500 . ?
C1" N2" 1.314(19) . ?
C2" H2" 0.9500 . ?
C2" C3" 1.352(19) . ?
C3" C3" 1.84(6) 3_756 ?
C3" H3" 0.9500 . ?
C3" N2" 1.376(19) . ?
C4" H4"1 0.9900 . ?
C4" H4"2 0.9900 . ?
C4" N2" 1.502(19) . ?
C4" C5 1.489(19) . ?
N2 C4 1.483(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.568(11) . ?
C5 C6 1.539(8) . ?
C6 C6 1.495(9) 5_767 ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?

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
O11 Zn1 O11 99.4(2) . 3_656 yes
O11 Zn1 N1 113.4(6) . . yes
O11 Zn1 N1 113.4(6) 3_656 3_656 ?
O11 Zn1 N1 115.6(5) . 3_656 yes
O11 Zn1 N1 115.6(5) 3_656 . ?
O11 Zn1 N1" 91.4(9) . . yes
O11 Zn1 N1" 91.4(9) 3_656 3_656 ?
O11 Zn1 N1" 106.7(8) . 3_656 yes
O11 Zn1 N1" 106.7(8) 3_656 . ?
N1 Zn1 N1 100.2(11) . 3_656 yes
N1' Zn1 O11 118.4(6) . 3_656 yes
N1' Zn1 O11 118.4(6) 3_656 . ?
N1' Zn1 O11 119.9(6) . . yes
N1' Zn1 O11 119.9(6) 3_656 3_656 ?
N1' Zn1 N1' 82.3(11) 3_656 . yes
N1" Zn1 N1" 152.2(19) 3_656 . yes
C11 O11 Zn1 115.0(3) . . ?
O11 C11 C12 116.6(4) . . ?
O12 C11 O11 123.8(5) . . ?
O12 C11 C12 119.5(5) . . ?
C13 C12 C11 121.5(5) . . ?
C13 C12 C17 117.5(5) . . ?
C17 C12 C11 120.9(5) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.3(5) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.5(5) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 C18 123.5(5) . . ?
C16 C15 C14 116.3(5) . . ?
C16 C15 C18 120.2(5) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 C15 121.9(5) . . ?
C17 C16 H16 119.1 . . ?
C12 C17 H17 119.3 . . ?
C16 C17 C12 121.4(5) . . ?
C16 C17 H17 119.3 . . ?
C15 C18 H18 117.1 . . ?
C18 C18 C15 125.7(7) 5_756 . ?
C18 C18 H18 117.1 5_756 . ?
C1 N1 Zn1 122.8(13) . . ?
C1 N1 C2 106.5(19) . . ?
C2 N1 Zn1 130.0(15) . . ?
N1 C1 H1 126.9 . . ?
N1 C1 N2 106.3(18) . . ?
N2 C1 H1 126.9 . . ?
N1 C2 H2 124.7 . . ?
C3 C2 N1 110.5(16) . . ?
C3 C2 H2 124.7 . . ?
C2 C3 H3 128.6 . . ?
N2 C3 C2 102.7(13) . . ?
N2 C3 H3 128.6 . . ?
C1' N1' Zn1 131.4(14) . . ?
C1' N1' C2' 104.0(19) . . ?
C2' N1' Zn1 124.4(14) . . ?
N1' C1' H1' 120.5 . . ?
N1' C1' N2 119(2) . . ?
N2 C1' H1' 120.5 . . ?
N1' C2' H2' 126.3 . . ?
C3' C2' N1' 107.4(16) . . ?
C3' C2' H2' 126.3 . . ?
C2' C3' H3' 125.0 . . ?
C2' C3' N2 110.0(13) . . ?
N2 C3' H3' 125.0 . . ?
C1" N1" Zn1 125.2(19) . . ?
C1" N1" C2" 104(2) . . ?
C2" N1" Zn1 130.2(19) . . ?
N1" C1" H1" 121.6 . . ?
N1" C1" N2" 117(3) . . ?
N2" C1" H1" 121.6 . . ?
N1" C2" H2" 126.7 . . ?
C3" C2" N1" 107(3) . . ?
C3" C2" H2" 126.7 . . ?
C2" C3" C3" 79(2) . 3_756 ?
C2" C3" H3" 124.8 . . ?
C2" C3" N2" 110(3) . . ?
C3" C3" H3" 48.7 3_756 . ?
N2" C3" C3" 161(3) . 3_756 ?
N2" C3" H3" 124.8 . . ?
H4"1 C4" H4"2 107.5 . . ?
N2" C4" H4"1 108.6 . . ?
N2" C4" H4"2 108.6 . . ?
C5 C4" H4"1 108.6 . . ?
C5 C4" H4"2 108.6 . . ?
C5 C4" N2" 115(2) . . ?
C1" N2" C3" 101(2) . . ?
C1" N2" C4" 133(3) . . ?
C3" N2" C4" 123(3) . . ?
C1 N2 C4 123.7(12) . . ?
C3 N2 C1 113.2(13) . . ?
C3 N2 C4 119.5(10) . . ?
C1' N2 C3' 99.6(14) . . ?
C1' N2 C4 128.9(13) . . ?
C3' N2 C4 130.2(9) . . ?
N2 C4 H4A 109.3 . . ?
N2 C4 H4B 109.3 . . ?
N2 C4 C5 111.4(7) . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C4" C5 C4 112.7(15) . . ?
C4" C5 C6 133.3(12) . . ?
C6 C5 C4 108.0(6) . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
C6 C6 C5 109.2(9) 5_767 . ?
C6 C6 H6A 109.8 5_767 . ?
C6 C6 H6B 109.8 5_767 . ?
H6A C6 H6B 108.3 . . ?

_refine_diff_density_max         0.897
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.109

####################################################################### 
# 
# 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_bmo285Zn
_database_code_depnum_ccdc_archive 'CCDC 1584879'
_audit_update_record             
;
2017-11-10 deposited with the CCDC.
2018-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H31 N5 O5 Zn'
_chemical_formula_weight         594.96

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   11.5569(8)
_cell_length_b                   6.8510(5)
_cell_length_c                   17.4990(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.086(7)
_cell_angle_gamma                90
_cell_volume                     1384.59(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    1608
_cell_measurement_theta_min      4.11
_cell_measurement_theta_max      22.84

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_F_000             620
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.935
_shelx_estimated_absorpt_T_min   0.689
_shelx_estimated_absorpt_T_max   0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.97003
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_reflns_number            5825
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.458
_diffrn_reflns_theta_max         25.346
_diffrn_reflns_theta_full        25.242
_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 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2536
_reflns_number_gt                1817
_reflns_threshold_expression     >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 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2015)'

_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)+(0.1053P)²+0.8135P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2536
_refine_ls_number_parameters     333
_refine_ls_number_restraints     545
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0654
_refine_ls_wR_factor_ref         0.1969
_refine_ls_wR_factor_gt          0.1802
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_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 0.0000 0.24767(10) 0.7500 0.0636(3) Uani 1 2 d S T P . .
O11 O 0.1087(6) 0.4644(10) 0.7830(4) 0.0775(17) Uani 0.627(7) 1 d . U P A 1
O12 O 0.1904(7) 0.2310(10) 0.8493(6) 0.115(3) Uani 0.627(7) 1 d . U P A 1
C11 C 0.1811(11) 0.4031(19) 0.8297(7) 0.079(2) Uani 0.627(7) 1 d . U P A 1
C12 C 0.2537(12) 0.5548(15) 0.8669(7) 0.081(2) Uani 0.627(7) 1 d D U P A 1
C13 C 0.2571(10) 0.7450(15) 0.8384(7) 0.089(2) Uani 0.627(7) 1 d D U P A 1
H13 H 0.2081 0.7794 0.7957 0.107 Uiso 0.627(7) 1 calc R U P A 1
C14 C 0.3307(12) 0.8856(17) 0.8709(7) 0.093(2) Uani 0.627(7) 1 d D U P A 1
H14 H 0.3391 1.0079 0.8462 0.112 Uiso 0.627(7) 1 calc R U P A 1
C15 C 0.3909(12) 0.8494(16) 0.9382(7) 0.088(2) Uani 0.627(7) 1 d D U P A 1
C16 C 0.3850(10) 0.6625(17) 0.9693(7) 0.096(2) Uani 0.627(7) 1 d D U P A 1
H16 H 0.4274 0.6328 1.0154 0.116 Uiso 0.627(7) 1 calc R U P A 1
C17 C 0.3172(10) 0.5184(17) 0.9331(7) 0.092(2) Uani 0.627(7) 1 d D U P A 1
H17 H 0.3151 0.3917 0.9550 0.110 Uiso 0.627(7) 1 calc R U P A 1
C18 C 0.4654(8) 1.003(3) 0.9701(4) 0.100(3) Uani 0.627(7) 1 d D U P A 1
H18 H 0.4629 1.1236 0.9434 0.119 Uiso 0.627(7) 1 calc R U P A 1
O11' O 0.1595(10) 0.5248(16) 0.7300(7) 0.103(3) Uani 0.373(7) 1 d . U P A 2
O12' O 0.1198(10) 0.3387(18) 0.8272(6) 0.074(2) Uani 0.373(7) 1 d . U P A 2
C11' C 0.1723(19) 0.472(3) 0.8001(12) 0.075(2) Uani 0.373(7) 1 d . U P A 2
C12' C 0.248(2) 0.600(3) 0.8510(12) 0.083(2) Uani 0.373(7) 1 d D U P A 2
C13' C 0.2824(17) 0.789(3) 0.8352(11) 0.086(3) Uani 0.373(7) 1 d D U P A 2
H13' H 0.2614 0.8506 0.7881 0.103 Uiso 0.373(7) 1 calc R U P A 2
C14' C 0.349(2) 0.886(3) 0.8920(12) 0.092(3) Uani 0.373(7) 1 d D U P A 2
H14' H 0.3615 1.0218 0.8859 0.110 Uiso 0.373(7) 1 calc R U P A 2
C15' C 0.398(2) 0.798(3) 0.9560(12) 0.091(2) Uani 0.373(7) 1 d D U P A 2
C16' C 0.3575(17) 0.610(3) 0.9680(11) 0.090(3) Uani 0.373(7) 1 d D U P A 2
H16' H 0.3798 0.5483 1.0148 0.108 Uiso 0.373(7) 1 calc R U P A 2
C17' C 0.2869(18) 0.506(3) 0.9170(12) 0.088(3) Uani 0.373(7) 1 d D U P A 2
H17' H 0.2656 0.3752 0.9270 0.106 Uiso 0.373(7) 1 calc R U P A 2
C18' C 0.4805(17) 0.9129(12) 1.0080(13) 0.085(3) Uani 0.373(7) 1 d D U P A 2
H18' H 0.5054 0.8552 1.0551 0.102 Uiso 0.373(7) 1 calc R U P A 2
N21 N 0.0809(9) 0.0625(12) 0.6793(5) 0.0610(17) Uani 0.725(5) 1 d . U P A 1
N22 N 0.1197(6) -0.1980(9) 0.6130(4) 0.0798(16) Uani 0.725(5) 1 d . U P A 1
C21 C 0.1853(9) 0.0870(14) 0.6500(4) 0.076(2) Uani 0.725(5) 1 d . U P A 1
H21 H 0.2352 0.1955 0.6588 0.091 Uiso 0.725(5) 1 calc R U P A 1
C22 C 0.0487(6) -0.1138(10) 0.6602(4) 0.0673(16) Uani 0.725(5) 1 d . U P A 1
H22 H -0.0186 -0.1751 0.6784 0.081 Uiso 0.725(5) 1 calc R U P A 1
C23 C 0.2075(8) -0.0683(12) 0.6059(5) 0.0858(19) Uani 0.725(5) 1 d . U P A 1
H23 H 0.2730 -0.0845 0.5752 0.103 Uiso 0.725(5) 1 calc R U P A 1
C24 C 0.1010(8) -0.3991(11) 0.5816(5) 0.096(2) Uani 0.725(5) 1 d . U P A 1
H24A H 0.1755 -0.4501 0.5638 0.115 Uiso 0.725(5) 1 calc R U P A 1
H24B H 0.0755 -0.4856 0.6230 0.115 Uiso 0.725(5) 1 calc R U P A 1
C25 C 0.0163(6) -0.4054(9) 0.5191(3) 0.0976(16) Uani 0.725(5) 1 d . U P A 1
H25A H 0.0439 -0.3171 0.4789 0.117 Uiso 0.725(5) 1 calc R U P A 1
H25B H -0.0559 -0.3476 0.5379 0.117 Uiso 0.725(5) 1 calc R U P A 1
N21' N 0.070(2) 0.106(4) 0.6665(15) 0.067(3) Uani 0.275(5) 1 d D U P A 2
N22' N 0.0588(14) -0.104(2) 0.5691(9) 0.079(2) Uani 0.275(5) 1 d D U P A 2
C21' C 0.167(2) 0.100(3) 0.6232(11) 0.072(3) Uani 0.275(5) 1 d D U P A 2
H21' H 0.2301 0.1881 0.6314 0.086 Uiso 0.275(5) 1 calc R U P A 2
C22' C -0.0002(17) -0.016(2) 0.6255(9) 0.070(2) Uani 0.275(5) 1 d . U P A 2
H22' H -0.0797 -0.0371 0.6349 0.084 Uiso 0.275(5) 1 calc R U P A 2
C23' C 0.1681(15) -0.037(3) 0.5690(11) 0.076(3) Uani 0.275(5) 1 d D U P A 2
H23' H 0.2299 -0.0767 0.5383 0.092 Uiso 0.275(5) 1 calc R U P A 2
C24' C 0.019(2) -0.224(3) 0.5096(14) 0.095(3) Uani 0.275(5) 1 d . U P A 2
H24C H -0.0606 -0.1816 0.4949 0.114 Uiso 0.275(5) 1 calc R U P A 2
H24D H 0.0676 -0.1984 0.4653 0.114 Uiso 0.275(5) 1 calc R U P A 2
C25' C 0.0163(6) -0.4054(9) 0.5191(3) 0.0976(16) Uani 0.275(5) 1 d . U P A 2
H25C H -0.0273 -0.4148 0.5666 0.117 Uiso 0.275(5) 1 calc R U P A 2
H25D H 0.0976 -0.4319 0.5356 0.117 Uiso 0.275(5) 1 calc R U P A 2
O1G O 0.3827(10) 0.4846(18) 0.6471(7) 0.150(4) Uani 0.5 1 d . U P . .
C1G C 0.4367(7) 0.5858(16) 0.6947(5) 0.132(3) Uani 1 1 d . U . . .
N1G N 0.5000 0.4805(17) 0.7500 0.128(3) Uani 1 2 d S TU P . .
C2G C 0.5000 0.271(2) 0.7500 0.171(6) Uani 1 2 d S TU P . .


_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 O11 2.016(7) . yes
Zn1 O11 2.016(7) 2_556 ?
Zn1 O12' 1.999(12) . yes
Zn1 O12' 1.999(12) 2_556 ?
Zn1 N21 2.025(9) . yes
Zn1 N21 2.025(9) 2_556 ?
Zn1 N21' 1.96(3) . yes
Zn1 N21' 1.96(3) 2_556 ?
O11 C11 1.222(15) . ?
O12 C11 1.232(13) . ?
C11 C12 1.473(17) . ?
C12 C13 1.397(9) . ?
C12 C17 1.372(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.368(9) . ?
C15 C16 1.394(9) . ?
C15 C18 1.458(18) . ?
C16 H16 0.9500 . ?
C16 C17 1.397(8) . ?
C17 H17 0.9500 . ?
C18 C18 1.294(9) 3_677 ?
C18 H18 0.9500 . ?
O11' C11' 1.28(2) . ?
O12' C11' 1.20(2) . ?
C11' C12' 1.51(3) . ?
C12' C13' 1.385(10) . ?
C12' C17' 1.379(10) . ?
C13' H13' 0.9500 . ?
C13' C14' 1.402(10) . ?
C14' H14' 0.9500 . ?
C14' C15' 1.374(10) . ?
C15' C16' 1.387(10) . ?
C15' C18' 1.51(3) . ?
C16' H16' 0.9500 . ?
C16' C17' 1.385(10) . ?
C17' H17' 0.9500 . ?
C18' C18' 1.309(10) 3_677 ?
C18' H18' 0.9500 . ?
N21 C21 1.339(9) . ?
N21 C22 1.304(12) . ?
N22 C22 1.318(8) . ?
N22 C23 1.358(9) . ?
N22 C24 1.496(9) . ?
C21 H21 0.9500 . ?
C21 C23 1.344(10) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.442(11) . ?
C25 C25 1.500(11) 3_546 ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
N21' C21' 1.375(10) . ?
N21' C22' 1.36(4) . ?
N22' C22' 1.36(2) . ?
N22' C23' 1.344(10) . ?
N22' C24' 1.39(3) . ?
C21' H21' 0.9500 . ?
C21' C23' 1.333(10) . ?
C22' H22' 0.9500 . ?
C23' H23' 0.9500 . ?
C24' H24C 0.9900 . ?
C24' H24D 0.9900 . ?
C24' C25' 1.253(19) . ?
C25' C25' 1.500(11) 3_546 ?
C25' H25C 0.9900 . ?
C25' H25D 0.9900 . ?
O1G C1G 1.236(12) . ?
C1G N1G 1.392(10) . ?
N1G C1G 1.392(10) 2_656 ?
N1G C2G 1.433(14) . ?

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
O11 Zn1 O11 85.1(4) . 2_556 yes
O11 Zn1 N21 109.9(3) . . yes
O11 Zn1 N21 109.9(3) 2_556 2_556 ?
O11 Zn1 N21 125.7(3) . 2_556 yes
O11 Zn1 N21 125.7(3) 2_556 . ?
O12' Zn1 O12' 143.6(7) 2_556 . yes
N21 Zn1 N21 102.4(4) . 2_556 yes
N21' Zn1 O12' 87.0(9) . 2_556 yes
N21' Zn1 O12' 87.0(9) 2_556 . ?
N21' Zn1 O12' 111.3(10) . . yes
N21' Zn1 O12' 111.3(10) 2_556 2_556 ?
N21' Zn1 N21' 120.5(14) . 2_556 yes
C11 O11 Zn1 110.0(8) . . ?
O11 C11 O12 124.5(13) . . ?
O11 C11 C12 114.7(12) . . ?
O12 C11 C12 120.6(11) . . ?
C13 C12 C11 121.6(10) . . ?
C17 C12 C11 121.6(10) . . ?
C17 C12 C13 116.7(12) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.6(11) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.7(11) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C16 118.1(11) . . ?
C14 C15 C18 118.3(10) . . ?
C16 C15 C18 123.4(10) . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.5(11) . . ?
C17 C16 H16 119.8 . . ?
C12 C17 C16 121.9(11) . . ?
C12 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C15 C18 H18 115.6 . . ?
C18 C18 C15 129(2) 3_677 . ?
C18 C18 H18 115.6 3_677 . ?
C11' O12' Zn1 108.5(15) . . ?
O11' C11' C12' 116.5(17) . . ?
O12' C11' O11' 123(2) . . ?
O12' C11' C12' 120(2) . . ?
C13' C12' C11' 126.0(18) . . ?
C17' C12' C11' 112.8(18) . . ?
C17' C12' C13' 121(2) . . ?
C12' C13' H13' 121.5 . . ?
C12' C13' C14' 117.0(19) . . ?
C14' C13' H13' 121.5 . . ?
C13' C14' H14' 117.6 . . ?
C15' C14' C13' 124.8(19) . . ?
C15' C14' H14' 117.6 . . ?
C14' C15' C16' 113.4(19) . . ?
C14' C15' C18' 119.5(16) . . ?
C16' C15' C18' 126.9(17) . . ?
C15' C16' H16' 117.5 . . ?
C17' C16' C15' 125.0(19) . . ?
C17' C16' H16' 117.5 . . ?
C12' C17' C16' 117.7(19) . . ?
C12' C17' H17' 121.1 . . ?
C16' C17' H17' 121.1 . . ?
C15' C18' H18' 118.0 . . ?
C18' C18' C15' 124(3) 3_677 . ?
C18' C18' H18' 118.0 3_677 . ?
C21 N21 Zn1 126.8(7) . . ?
C22 N21 Zn1 127.1(6) . . ?
C22 N21 C21 105.7(8) . . ?
C22 N22 C23 104.8(6) . . ?
C22 N22 C24 123.3(6) . . ?
C23 N22 C24 131.8(6) . . ?
N21 C21 H21 125.9 . . ?
N21 C21 C23 108.3(9) . . ?
C23 C21 H21 125.9 . . ?
N21 C22 N22 112.8(6) . . ?
N21 C22 H22 123.6 . . ?
N22 C22 H22 123.6 . . ?
N22 C23 H23 126.1 . . ?
C21 C23 N22 107.9(7) . . ?
C21 C23 H23 126.1 . . ?
N22 C24 H24A 109.0 . . ?
N22 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C25 C24 N22 113.0(7) . . ?
C25 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C24 C25 C25 121.1(8) . 3_546 ?
C24 C25 H25A 107.1 . . ?
C24 C25 H25B 107.1 . . ?
C25 C25 H25A 107.1 3_546 . ?
C25 C25 H25B 107.1 3_546 . ?
H25A C25 H25B 106.8 . . ?
C21' N21' Zn1 143(2) . . ?
C22' N21' Zn1 116.2(17) . . ?
C22' N21' C21' 100(2) . . ?
C22' N22' C24' 130.1(18) . . ?
C23' N22' C22' 110.3(15) . . ?
C23' N22' C24' 119.0(16) . . ?
N21' C21' H21' 122.0 . . ?
C23' C21' N21' 116(2) . . ?
C23' C21' H21' 122.0 . . ?
N21' C22' N22' 110.3(17) . . ?
N21' C22' H22' 124.8 . . ?
N22' C22' H22' 124.8 . . ?
N22' C23' H23' 129.0 . . ?
C21' C23' N22' 102.0(17) . . ?
C21' C23' H23' 129.0 . . ?
N22' C24' H24C 107.4 . . ?
N22' C24' H24D 107.4 . . ?
H24C C24' H24D 106.9 . . ?
C25' C24' N22' 120(2) . . ?
C25' C24' H24C 107.4 . . ?
C25' C24' H24D 107.4 . . ?
C24' C25' C25' 143.5(14) . 3_546 ?
C24' C25' H25C 101.0 . . ?
C24' C25' H25D 101.0 . . ?
C25' C25' H25C 101.0 3_546 . ?
C25' C25' H25D 101.0 3_546 . ?
H25C C25' H25D 104.5 . . ?
O1G C1G N1G 114.7(12) . . ?
C1G N1G C1G 117.6(13) . 2_656 ?
C1G N1G C2G 121.2(6) . . ?
C1G N1G C2G 121.2(6) 2_656 . ?

_refine_diff_density_max         0.394
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_coim6
_database_code_depnum_ccdc_archive 'CCDC 1584883'
_audit_update_record             
;
2017-11-10 deposited with the CCDC.
2018-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H28 Co N4 O4'
_chemical_formula_weight         543.47

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

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

_cell_length_a                   8.7112(7)
_cell_length_b                   14.5251(18)
_cell_length_c                   23.5166(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2975.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    2260
_cell_measurement_theta_min      4.39
_cell_measurement_theta_max      23.78

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_F_000             1132
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.613
_shelx_estimated_absorpt_T_min   0.805
_shelx_estimated_absorpt_T_max   0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66016
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_reflns_number            8674
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.465
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2731
_reflns_number_gt                2313
_reflns_threshold_expression     >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 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2015)'

_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)+(0.1558P)²+14.1454P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2731
_refine_ls_number_parameters     240
_refine_ls_number_restraints     271
_refine_ls_R_factor_all          0.1512
_refine_ls_R_factor_gt           0.1377
_refine_ls_wR_factor_ref         0.3638
_refine_ls_wR_factor_gt          0.3542
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_restrained_S_all      1.178
_refine_ls_shift/su_max          0.000
_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
Co1 Co 0.5000 0.67365(10) 0.2500 0.0512(6) Uani 1 2 d S T P . .
O11 O 0.5810(7) 0.7624(4) 0.3050(2) 0.0681(17) Uani 1 1 d . U . . .
O12 O 0.6241(9) 0.6434(4) 0.3596(3) 0.084(2) Uani 1 1 d . U . . .
C11 C 0.6345(12) 0.7253(6) 0.3499(4) 0.071(2) Uani 1 1 d . U . . .
C12 C 0.7194(12) 0.7862(6) 0.3901(4) 0.076(2) Uani 1 1 d . U . . .
C13 C 0.7708(13) 0.7539(6) 0.4418(4) 0.085(3) Uani 1 1 d . U . . .
H13 H 0.7494 0.6922 0.4526 0.102 Uiso 1 1 calc R U . . .
C14 C 0.8537(14) 0.8105(6) 0.4784(5) 0.089(3) Uani 1 1 d . U . . .
H14 H 0.8858 0.7870 0.5142 0.107 Uiso 1 1 calc R U . . .
C15 C 0.8900(13) 0.8990(6) 0.4641(4) 0.085(2) Uani 1 1 d . U . . .
C16 C 0.8344(12) 0.9325(6) 0.4119(4) 0.082(3) Uani 1 1 d . U . . .
H16 H 0.8555 0.9942 0.4009 0.099 Uiso 1 1 calc R U . . .
C17 C 0.7496(12) 0.8766(6) 0.3765(4) 0.078(2) Uani 1 1 d . U . . .
H17 H 0.7110 0.9011 0.3419 0.094 Uiso 1 1 calc R U . . .
C18 C 0.9813(14) 0.9555(6) 0.5037(5) 0.090(3) Uani 1 1 d . U . . .
H18 H 1.0169 0.9264 0.5374 0.108 Uiso 1 1 calc R U . . .
N1 N 0.3555(12) 0.5756(7) 0.2792(5) 0.067(2) Uani 0.7 1 d D U P B .
C21 C 0.3261(14) 0.5492(8) 0.3296(6) 0.070(2) Uani 0.7 1 d D U P . .
H21 H 0.3703 0.5785 0.3618 0.084 Uiso 0.7 1 calc R U P A 1
C22 C 0.226(2) 0.5361(15) 0.2571(10) 0.072(3) Uani 0.4 1 d D U P B 1
H22 H 0.1931 0.5502 0.2196 0.087 Uiso 0.4 1 calc R U P B 1
C23 C 0.146(3) 0.4777(16) 0.2891(8) 0.077(3) Uani 0.4 1 d D U P B 1
H23 H 0.0546 0.4446 0.2812 0.092 Uiso 0.4 1 calc R U P B 1
C22' C 0.336(4) 0.4972(15) 0.2462(11) 0.075(3) Uani 0.3 1 d D U P B 2
H22' H 0.3703 0.4865 0.2084 0.090 Uiso 0.3 1 calc R U P B 2
C23' C 0.257(4) 0.4392(19) 0.2812(10) 0.077(3) Uani 0.3 1 d D U P B 2
H23' H 0.2229 0.3794 0.2708 0.092 Uiso 0.3 1 calc R U P B 2
N1" N 0.291(3) 0.638(2) 0.2731(10) 0.071(3) Uani 0.3 1 d D U P B 3
C21" C 0.241(3) 0.641(2) 0.3250(12) 0.075(3) Uani 0.3 1 d D U P B 3
H21" H 0.3020 0.6675 0.3544 0.090 Uiso 0.3 1 calc R U P B 3
C22" C 0.169(3) 0.603(2) 0.2434(12) 0.075(3) Uani 0.3 1 d D U P B 3
H22" H 0.1664 0.5878 0.2041 0.089 Uiso 0.3 1 calc R U P B 3
C23" C 0.053(3) 0.594(2) 0.2812(11) 0.080(3) Uani 0.3 1 d D U P B 3
H23" H -0.0503 0.5806 0.2713 0.096 Uiso 0.3 1 calc R U P B 3
N2" N 0.104(3) 0.607(2) 0.3359(10) 0.087(4) Uani 0.3 1 d D U P B 3
C24" C 0.020(4) 0.587(2) 0.3902(13) 0.104(5) Uani 0.3 1 d D U P B 3
H24A H 0.0167 0.6440 0.4132 0.125 Uiso 0.3 1 calc R U P B 3
H24B H -0.0868 0.5699 0.3808 0.125 Uiso 0.3 1 calc R U P B 3
N2 N 0.2323(12) 0.4798(7) 0.3348(5) 0.077(2) Uani 0.7 1 d D U P B .
C24 C 0.1778(18) 0.4430(9) 0.3905(6) 0.095(3) Uani 0.7 1 d D U P B .
H24C H 0.2678 0.4220 0.4126 0.114 Uiso 0.7 1 calc R U P B .
H24D H 0.1119 0.3887 0.3833 0.114 Uiso 0.7 1 calc R U P . .
C25 C 0.0883(14) 0.5118(8) 0.4260(5) 0.112(3) Uani 1 1 d D U . . .
C26 C 0.0389(17) 0.4650(6) 0.4813(5) 0.129(4) Uani 1 1 d D U . . .
H26A H -0.0327 0.4139 0.4729 0.155 Uiso 1 1 calc R U . . .
H26B H 0.1297 0.4394 0.5010 0.155 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
Co1 O11 1.958(5) . yes
Co1 O11 1.958(5) 3_655 ?
Co1 N1 2.021(10) . yes
Co1 N1 2.021(10) 3_655 ?
Co1 N1" 1.97(2) . yes
Co1 N1" 1.97(2) 3_655 ?
O11 C11 1.273(9) . ?
O12 C11 1.216(10) . ?
C11 C12 1.491(11) . ?
C12 C13 1.378(11) . ?
C12 C17 1.377(12) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(12) . ?
C14 H14 0.9500 . ?
C14 C15 1.366(12) . ?
C15 C16 1.407(12) . ?
C15 C18 1.474(12) . ?
C16 H16 0.9500 . ?
C16 C17 1.376(11) . ?
C17 H17 0.9500 . ?
C18 C18 1.345(18) 5_776 ?
C18 H18 0.9500 . ?
N1 C21 1.271(13) . ?
N1 C22 1.371(16) . ?
N1 C22' 1.388(18) . ?
N1 C22" 1.87(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.93(2) . ?
C21 N1" 1.87(3) . ?
C21 N2 1.303(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.327(17) . ?
C23 H23 0.9500 . ?
C23 N2 1.312(17) . ?
C22' H22' 0.9500 . ?
C22' C23' 1.366(19) . ?
C23' H23' 0.9500 . ?
C23' N2 1.407(18) . ?
N1" C21" 1.298(19) . ?
N1" C22" 1.371(19) . ?
C21" H21" 0.9500 . ?
C21" N2" 1.321(18) . ?
C22" H22" 0.9500 . ?
C22" C23" 1.353(19) . ?
C22" C23" 2.02(4) 3 ?
C23" C22" 2.02(4) 3 ?
C23" H23" 0.9500 . ?
C23" N2" 1.372(19) . ?
N2" C24" 1.501(10) . ?
C24" H24A 0.9900 . ?
C24" H24B 0.9900 . ?
C24" C25 1.499(10) . ?
N2 C24 1.492(9) . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C24 C25 1.518(9) . ?
C25 C26 1.529(9) . ?
C26 C26 1.504(10) 5_566 ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?

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
O11 Co1 O11 97.7(3) 3_655 . yes
O11 Co1 N1 117.6(3) . . yes
O11 Co1 N1 117.6(3) 3_655 3_655 ?
O11 Co1 N1 117.7(4) . 3_655 yes
O11 Co1 N1 117.7(4) 3_655 . ?
O11 Co1 N1" 91.4(9) . 3_655 yes
O11 Co1 N1" 91.4(9) 3_655 . ?
O11 Co1 N1" 109.0(7) . . yes
O11 Co1 N1" 109.0(7) 3_655 3_655 ?
N1 Co1 N1 90.4(7) 3_655 . yes
N1" Co1 N1 31.1(8) . . yes
N1" Co1 N1 31.1(8) 3_655 3_655 ?
N1" Co1 N1 118.8(10) . 3_655 yes
N1" Co1 N1 118.8(10) 3_655 . ?
N1" Co1 N1" 149.1(17) 3_655 . yes
C11 O11 Co1 113.7(5) . . ?
O11 C11 C12 117.1(7) . . ?
O12 C11 O11 122.8(7) . . ?
O12 C11 C12 120.0(7) . . ?
C13 C12 C11 121.2(8) . . ?
C17 C12 C11 120.9(8) . . ?
C17 C12 C13 117.9(8) . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.9(8) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.6(8) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C16 117.4(8) . . ?
C14 C15 C18 119.6(8) . . ?
C16 C15 C18 123.0(8) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.5(8) . . ?
C17 C16 H16 119.7 . . ?
C12 C17 H17 119.2 . . ?
C16 C17 C12 121.7(8) . . ?
C16 C17 H17 119.2 . . ?
C15 C18 H18 117.1 . . ?
C18 C18 C15 125.7(11) 5_776 . ?
C18 C18 H18 117.1 5_776 . ?
C21 N1 Co1 130.9(8) . . ?
C21 N1 C22 93.5(13) . . ?
C21 N1 C22' 104.5(15) . . ?
C21 N1 C22" 108.0(12) . . ?
C22 N1 Co1 132.9(11) . . ?
C22' N1 Co1 117.5(12) . . ?
C22" N1 Co1 103.8(10) . . ?
N1 C21 H21 121.7 . . ?
N1 C21 C22 45.3(8) . . ?
N1 C21 N1" 33.3(9) . . ?
N1 C21 N2 116.5(12) . . ?
C22 C21 H21 159.0 . . ?
N2 C21 H21 121.7 . . ?
N2 C21 C22 73.8(9) . . ?
N2 C21 N1" 119.7(12) . . ?
N1 C22 C21 41.2(7) . . ?
N1 C22 H22 120.5 . . ?
C21 C22 H22 159.6 . . ?
C23 C22 N1 118.9(19) . . ?
C23 C22 C21 78.4(14) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 130.7 . . ?
N2 C23 C22 98.7(17) . . ?
N2 C23 H23 130.7 . . ?
N1 C22' H22' 128.4 . . ?
C23' C22' N1 103(2) . . ?
C23' C22' H22' 128.4 . . ?
C22' C23' H23' 124.5 . . ?
C22' C23' N2 111(2) . . ?
N2 C23' H23' 124.5 . . ?
C21 N1" Co1 103.2(13) . . ?
C21" N1" Co1 124.0(18) . . ?
C21" N1" C21 54.1(19) . . ?
C21" N1" C22" 104(2) . . ?
C22" N1" Co1 132.5(19) . . ?
C22" N1" C21 104(2) . . ?
N1" C21" H21" 121.0 . . ?
N1" C21" N2" 118(3) . . ?
N2" C21" H21" 121.0 . . ?
N1 C22" H22" 114.3 . . ?
N1 C22" C23" 161(2) . 3 ?
N1" C22" N1 34.3(14) . . ?
N1" C22" H22" 126.9 . . ?
N1" C22" C23" 156(3) . 3 ?
C23" C22" N1 109(2) . . ?
C23" C22" N1" 106(2) . . ?
C23" C22" H22" 71.5 3 . ?
C23" C22" H22" 126.9 . . ?
C23" C22" C23" 58(2) . 3 ?
C22" C23" C22" 121(2) . 3 ?
C22" C23" H23" 15.6 3 . ?
C22" C23" H23" 124.4 . . ?
C22" C23" N2" 111(3) . . ?
N2" C23" C22" 125(3) . 3 ?
N2" C23" H23" 124.4 . . ?
C21" N2" C23" 99(2) . . ?
C21" N2" C24" 133(3) . . ?
C23" N2" C24" 128(3) . . ?
N2" C24" H24A 108.4 . . ?
N2" C24" H24B 108.4 . . ?
H24A C24" H24B 107.5 . . ?
C25 C24" N2" 115(2) . . ?
C25 C24" H24A 108.4 . . ?
C25 C24" H24B 108.4 . . ?
C21 N2 C23 107.4(13) . . ?
C21 N2 C23' 98.3(14) . . ?
C21 N2 C24 124.0(12) . . ?
C23 N2 C24 121.9(13) . . ?
C23' N2 C24 133.2(14) . . ?
N2 C24 H24C 108.7 . . ?
N2 C24 H24D 108.7 . . ?
N2 C24 C25 114.3(10) . . ?
H24C C24 H24D 107.6 . . ?
C25 C24 H24C 108.7 . . ?
C25 C24 H24D 108.7 . . ?
C24" C25 C24 111.9(16) . . ?
C24" C25 C26 133.5(13) . . ?
C24 C25 C26 108.7(8) . . ?
C25 C26 H26A 109.9 . . ?
C25 C26 H26B 109.9 . . ?
C26 C26 C25 108.9(11) 5_566 . ?
C26 C26 H26A 109.9 5_566 . ?
C26 C26 H26B 109.9 5_566 . ?
H26A C26 H26B 108.3 . . ?

_refine_diff_density_max         0.830
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.120

####################################################################### 
# 
# 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_cdim6
_database_code_depnum_ccdc_archive 'CCDC 1584881'
_audit_update_record             
;
2017-11-10 deposited with the CCDC.
2018-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59 H63 Cd2 N9 O9'
_chemical_formula_weight         1266.98

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   8.8758(2)
_cell_length_b                   24.0175(7)
_cell_length_c                   28.4657(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6068.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    10330
_cell_measurement_theta_min      3.57
_cell_measurement_theta_max      29.30

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_F_000             2592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    0.761
_shelx_estimated_absorpt_T_min   0.756
_shelx_estimated_absorpt_T_max   0.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87646
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_reflns_number            30671
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.427
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11071
_reflns_number_gt                9566
_reflns_threshold_expression     >2σ(I)
_reflns_Friedel_coverage         0.798
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2015)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0592P)²+71.9250P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11071
_refine_ls_number_parameters     713
_refine_ls_number_restraints     645
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0768
_refine_ls_wR_factor_ref         0.1932
_refine_ls_wR_factor_gt          0.1875
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.060
_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
Cd1 Cd 0.75660(12) 0.51129(4) 0.79340(3) 0.0231(2) Uani 1 1 d . U . . .
Cd2 Cd -0.25264(13) 0.01186(4) 0.45854(3) 0.0246(2) Uani 1 1 d . U . . .
C101 C 0.5852(16) 0.4186(6) 0.7631(5) 0.029(3) Uani 1 1 d . U . . .
C102 C 0.4852(16) 0.3805(6) 0.7347(5) 0.029(3) Uani 1 1 d . U . . .
C103 C 0.4343(17) 0.3304(6) 0.7537(5) 0.034(3) Uani 1 1 d . U . . .
H103 H 0.4591 0.3216 0.7853 0.041 Uiso 1 1 calc R U . . .
C104 C 0.3485(19) 0.2929(7) 0.7279(5) 0.038(4) Uani 1 1 d . U . . .
H104 H 0.3145 0.2590 0.7415 0.045 Uiso 1 1 calc R U . . .
C105 C 0.3133(17) 0.3066(6) 0.6807(5) 0.031(3) Uani 1 1 d . U . . .
C106 C 0.3690(18) 0.3559(6) 0.6608(5) 0.033(3) Uani 1 1 d . U . . .
H106 H 0.3529 0.3641 0.6285 0.040 Uiso 1 1 calc R U . . .
C107 C 0.4488(17) 0.3928(6) 0.6896(4) 0.029(3) Uani 1 1 d . U . . .
H107 H 0.4787 0.4277 0.6770 0.035 Uiso 1 1 calc R U . . .
C108 C 0.2269(16) 0.2656(6) 0.6529(4) 0.030(3) Uani 1 1 d . U . . .
H108 H 0.1979 0.2321 0.6682 0.036 Uiso 1 1 calc R U . . .
C109 C 0.1870(16) 0.2716(6) 0.6088(5) 0.028(3) Uani 1 1 d . U . . .
H109 H 0.2165 0.3048 0.5931 0.034 Uiso 1 1 calc R U . . .
C110 C 0.0981(16) 0.2298(6) 0.5816(5) 0.027(3) Uani 1 1 d . U . . .
C111 C 0.0484(17) 0.1801(6) 0.6019(5) 0.029(3) Uani 1 1 d . U . . .
H111 H 0.0652 0.1728 0.6342 0.034 Uiso 1 1 calc R U . . .
C112 C -0.0258(18) 0.1420(6) 0.5740(5) 0.031(3) Uani 1 1 d . U . . .
H112 H -0.0538 0.1072 0.5872 0.037 Uiso 1 1 calc R U . . .
C113 C -0.0612(17) 0.1526(6) 0.5270(5) 0.027(3) Uani 1 1 d . U . . .
C114 C -0.0197(17) 0.2027(6) 0.5085(5) 0.032(3) Uani 1 1 d . U . . .
H114 H -0.0468 0.2115 0.4771 0.038 Uiso 1 1 calc R U . . .
C115 C 0.0628(18) 0.2418(6) 0.5353(5) 0.036(3) Uani 1 1 d . U . . .
H115 H 0.0938 0.2760 0.5216 0.044 Uiso 1 1 calc R U . . .
C116 C -0.1361(17) 0.1086(6) 0.4983(4) 0.028(3) Uani 1 1 d . U . . .
O101 O 0.6196(13) 0.4067(5) 0.8031(4) 0.042(3) Uani 1 1 d . U . . .
O102 O 0.6257(14) 0.4629(5) 0.7437(3) 0.046(3) Uani 1 1 d . U . . .
O103 O -0.1675(13) 0.0628(4) 0.5177(3) 0.036(2) Uani 1 1 d . U . . .
O104 O -0.1612(14) 0.1176(5) 0.4574(3) 0.041(3) Uani 1 1 d . U . . .
C201 C 0.9103(15) 0.6018(6) 0.7575(5) 0.029(3) Uani 1 1 d . U . . .
C202 C 0.9966(15) 0.6444(6) 0.7297(5) 0.026(3) Uani 1 1 d . U . . .
C203 C 1.0296(15) 0.6317(6) 0.6823(5) 0.025(3) Uani 1 1 d . U . . .
H203 H 0.9930 0.5984 0.6684 0.030 Uiso 1 1 calc R U . . .
C204 C 1.1151(15) 0.6683(5) 0.6568(5) 0.025(3) Uani 1 1 d . U . . .
H204 H 1.1385 0.6594 0.6251 0.030 Uiso 1 1 calc R U . . .
C205 C 1.1691(15) 0.7180(6) 0.6756(5) 0.025(2) Uani 1 1 d . U . . .
C206 C 1.1352(17) 0.7299(6) 0.7217(5) 0.032(3) Uani 1 1 d . U . . .
H206 H 1.1689 0.7639 0.7352 0.038 Uiso 1 1 calc R U . . .
C207 C 1.0520(18) 0.6927(6) 0.7489(5) 0.036(3) Uani 1 1 d . U . . .
H207 H 1.0334 0.7009 0.7810 0.043 Uiso 1 1 calc R U . . .
C208 C 1.2585(18) 0.7572(5) 0.6483(4) 0.026(2) Uani 1 1 d . U . . .
H208 H 1.2892 0.7905 0.6636 0.032 Uiso 1 1 calc R U . . .
C209 C 1.3022(14) 0.7503(5) 0.6029(5) 0.024(3) Uani 1 1 d . U . . .
H209 H 1.2696 0.7172 0.5877 0.029 Uiso 1 1 calc R U . . .
C210 C 1.3930(14) 0.7881(5) 0.5754(4) 0.021(2) Uani 1 1 d . U . . .
C211 C 1.4345(17) 0.7731(6) 0.5289(5) 0.031(3) Uani 1 1 d . U . . .
H211 H 1.4046 0.7380 0.5167 0.038 Uiso 1 1 calc R U . . .
C212 C 1.5171(16) 0.8087(6) 0.5014(4) 0.027(3) Uani 1 1 d . U . . .
H212 H 1.5409 0.7981 0.4701 0.033 Uiso 1 1 calc R U . . .
C213 C 1.5660(15) 0.8590(5) 0.5178(4) 0.020(2) Uani 1 1 d . U . . .
C214 C 1.5272(14) 0.8749(5) 0.5633(4) 0.019(2) Uani 1 1 d . U . . .
H214 H 1.5585 0.9101 0.5749 0.022 Uiso 1 1 calc R U . . .
C215 C 1.4431(15) 0.8397(5) 0.5922(4) 0.020(2) Uani 1 1 d . U . . .
H215 H 1.4196 0.8508 0.6234 0.024 Uiso 1 1 calc R U . . .
C216 C 1.6536(15) 0.8986(6) 0.4873(4) 0.024(3) Uani 1 1 d . U . . .
O201 O 0.8962(14) 0.6096(5) 0.8015(4) 0.048(3) Uani 1 1 d . U . . .
O202 O 0.8587(12) 0.5611(4) 0.7361(3) 0.034(2) Uani 1 1 d . U . . .
O203 O 1.7092(11) 0.9411(4) 0.5072(3) 0.032(3) Uani 1 1 d . U . . .
O204 O 1.6637(14) 0.8894(5) 0.4445(3) 0.046(3) Uani 1 1 d . U . . .
C301 C 0.9260(17) 0.4187(6) 0.8515(6) 0.036(3) Uani 1 1 d . U . . .
H301 H 0.8548 0.3918 0.8412 0.043 Uiso 1 1 calc R U . . .
C302 C 1.0517(15) 0.4954(6) 0.8580(5) 0.028(3) Uani 1 1 d . U . . .
H302 H 1.0868 0.5323 0.8529 0.033 Uiso 1 1 calc R U . . .
C303 C 1.1119(16) 0.4580(6) 0.8902(5) 0.030(3) Uani 1 1 d . U . . .
H303 H 1.1919 0.4647 0.9117 0.036 Uiso 1 1 calc R U . . .
C304 C 1.0658(18) 0.3557(6) 0.9055(5) 0.035(3) Uani 1 1 d . U . . .
H30A H 0.9703 0.3376 0.9149 0.042 Uiso 1 1 calc R U . . .
H30B H 1.1270 0.3613 0.9342 0.042 Uiso 1 1 calc R U . . .
C305 C 1.1494(17) 0.3180(6) 0.8724(5) 0.032(3) Uani 1 1 d . U . . .
H30C H 1.0881 0.3126 0.8437 0.038 Uiso 1 1 calc R U . . .
H30D H 1.2448 0.3362 0.8630 0.038 Uiso 1 1 calc R U . . .
C306 C 1.1843(17) 0.2621(6) 0.8933(5) 0.031(3) Uani 1 1 d . U . . .
H30E H 1.0887 0.2442 0.9030 0.037 Uiso 1 1 calc R U . . .
H30F H 1.2457 0.2677 0.9220 0.037 Uiso 1 1 calc R U . . .
C307 C 1.267(2) 0.2234(5) 0.8608(5) 0.036(3) Uani 1 1 d . U . . .
H30G H 1.3625 0.2413 0.8508 0.044 Uiso 1 1 calc R U . . .
H30H H 1.2053 0.2169 0.8324 0.044 Uiso 1 1 calc R U . . .
C308 C 1.3032(18) 0.1676(6) 0.8836(5) 0.038(4) Uani 1 1 d . U . . .
H30I H 1.3710 0.1736 0.9107 0.045 Uiso 1 1 calc R U . . .
H30J H 1.2090 0.1506 0.8954 0.045 Uiso 1 1 calc R U . . .
C309 C 1.377(2) 0.1288(7) 0.8495(6) 0.043(4) Uani 1 1 d . U . . .
H30K H 1.4681 0.1466 0.8362 0.052 Uiso 1 1 calc R U . . .
H30L H 1.3068 0.1205 0.8234 0.052 Uiso 1 1 calc R U . . .
C310 C 1.5426(18) 0.0676(6) 0.9017(5) 0.037(3) Uani 1 1 d . U . . .
H310 H 1.6187 0.0948 0.9069 0.044 Uiso 1 1 calc R U . . .
C311 C 1.331(2) 0.0251(7) 0.8761(5) 0.043(3) Uani 1 1 d . U . . .
H311 H 1.2372 0.0173 0.8614 0.052 Uiso 1 1 calc R U . . .
C312 C 1.4149(17) -0.0088(7) 0.9044(5) 0.039(3) Uani 1 1 d . U . . .
H312 H 1.3889 -0.0460 0.9122 0.047 Uiso 1 1 calc R U . . .
N31 N 0.9344(13) 0.4710(5) 0.8350(4) 0.030(2) Uani 1 1 d . U . . .
N32 N 1.0326(12) 0.4094(5) 0.8849(4) 0.026(2) Uani 1 1 d . U . . .
N33 N 1.4196(16) 0.0758(5) 0.8740(4) 0.038(3) Uani 1 1 d . U . . .
N34 N 1.5433(14) 0.0184(5) 0.9202(4) 0.035(3) Uani 1 1 d . U . . .
C401 C 0.6039(15) 0.5985(6) 0.8601(5) 0.027(3) Uani 1 1 d . U . . .
H401 H 0.6740 0.6254 0.8491 0.032 Uiso 1 1 calc R U . . .
C402 C 0.4821(15) 0.5221(6) 0.8698(4) 0.029(3) Uani 1 1 d . U . . .
H402 H 0.4523 0.4844 0.8665 0.035 Uiso 1 1 calc R U . . .
C403 C 0.4136(17) 0.5593(6) 0.8977(5) 0.035(3) Uani 1 1 d . U . . .
H403 H 0.3289 0.5534 0.9175 0.042 Uiso 1 1 calc R U . . .
C404 C 0.457(2) 0.6642(7) 0.9084(6) 0.039(3) Uani 1 1 d . U . . .
H40A H 0.5501 0.6837 0.9182 0.047 Uiso 1 1 calc R U . . .
H40B H 0.3898 0.6612 0.9360 0.047 Uiso 1 1 calc R U . . .
C405 C 0.3786(19) 0.6974(6) 0.8697(5) 0.037(3) Uani 1 1 d . U . . .
H40C H 0.4489 0.7021 0.8429 0.044 Uiso 1 1 calc R U . . .
H40D H 0.2902 0.6762 0.8583 0.044 Uiso 1 1 calc R U . . .
C406 C 0.327(2) 0.7543(7) 0.8863(6) 0.048(4) Uani 1 1 d . U . . .
H40E H 0.4156 0.7755 0.8977 0.057 Uiso 1 1 calc R U . . .
H40F H 0.2569 0.7496 0.9131 0.057 Uiso 1 1 calc R U . . .
C407 C 0.249(2) 0.7877(5) 0.8476(5) 0.038(3) Uani 1 1 d . U . . .
H40G H 0.3226 0.7959 0.8225 0.045 Uiso 1 1 calc R U . . .
H40H H 0.1680 0.7645 0.8336 0.045 Uiso 1 1 calc R U . . .
C408 C 0.1812(18) 0.8414(7) 0.8645(5) 0.037(3) Uani 1 1 d . U . . .
H40I H 0.2621 0.8654 0.8772 0.045 Uiso 1 1 calc R U . . .
H40J H 0.1095 0.8335 0.8902 0.045 Uiso 1 1 calc R U . . .
C409 C 0.099(2) 0.8725(7) 0.8254(5) 0.041(4) Uani 1 1 d . U . . .
H40K H 0.1736 0.8873 0.8027 0.049 Uiso 1 1 calc R U . . .
H40L H 0.0321 0.8464 0.8084 0.049 Uiso 1 1 calc R U . . .
C410 C -0.042(2) 0.9280(6) 0.8892(5) 0.041(4) Uani 1 1 d . U . . .
H410 H -0.0164 0.9048 0.9150 0.049 Uiso 1 1 calc R U . . .
C411 C -0.055(2) 0.9580(8) 0.8174(6) 0.051(5) Uani 1 1 d . U . . .
H411 H -0.0445 0.9624 0.7844 0.062 Uiso 1 1 calc R U . . .
C412 C -0.1381(18) 0.9908(7) 0.8480(5) 0.042(4) Uani 1 1 d . U . . .
H412 H -0.1955 1.0225 0.8393 0.050 Uiso 1 1 calc R U . . .
N41 N 0.6005(12) 0.5459(5) 0.8469(4) 0.026(2) Uani 1 1 d . U . . .
N42 N 0.4944(13) 0.6085(5) 0.8912(4) 0.031(2) Uani 1 1 d . U . . .
N43 N 0.0092(14) 0.9188(5) 0.8447(4) 0.033(3) Uani 1 1 d . U . . .
N44 N -0.1252(13) 0.9702(5) 0.8928(4) 0.030(2) Uani 1 1 d . U . . .
O1 O -0.5136(15) 0.0351(7) 0.4900(4) 0.063(3) Uani 1 1 d . U . . .
C1 C -0.603(2) -0.0104(11) 0.4866(6) 0.060(4) Uani 1 1 d . U . . .
H1 H -0.5734 -0.0390 0.4655 0.072 Uiso 1 1 calc R U . . .
N1 N -0.7276(17) -0.0176(8) 0.5105(5) 0.065(3) Uani 1 1 d . U . . .
C2 C -0.814(3) -0.0699(11) 0.5047(8) 0.081(5) Uani 1 1 d . U . . .
H2A H -0.9033 -0.0689 0.5248 0.121 Uiso 1 1 calc R U . . .
H2B H -0.8445 -0.0739 0.4719 0.121 Uiso 1 1 calc R U . . .
H2C H -0.7503 -0.1016 0.5137 0.121 Uiso 1 1 calc R U . . .
C3 C -0.784(2) 0.0186(11) 0.5430(7) 0.074(5) Uani 1 1 d . U . . .
H3A H -0.8784 0.0037 0.5558 0.112 Uiso 1 1 calc R U . . .
H3B H -0.7111 0.0235 0.5685 0.112 Uiso 1 1 calc R U . . .
H3C H -0.8039 0.0547 0.5281 0.112 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
Cd1 O102 2.169(10) . yes
Cd1 O202 2.217(10) . yes
Cd1 N31 2.199(12) . yes
Cd1 N41 2.220(11) . yes
Cd2 O103 2.215(10) . yes
Cd2 O203 2.218(8) 1_345 yes
Cd2 N34 2.274(12) 2_654 yes
Cd2 N44 2.205(11) 2_464 yes
Cd2 O1 2.546(13) . yes
C101 C102 1.509(18) . ?
C101 O101 1.214(16) . ?
C101 O102 1.250(17) . ?
C102 C103 1.394(19) . ?
C102 C107 1.358(18) . ?
C103 H103 0.9500 . ?
C103 C104 1.39(2) . ?
C104 H104 0.9500 . ?
C104 C105 1.418(19) . ?
C105 C106 1.403(19) . ?
C105 C108 1.479(19) . ?
C106 H106 0.9500 . ?
C106 C107 1.399(19) . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?
C108 C109 1.313(18) . ?
C109 H109 0.9500 . ?
C109 C110 1.492(18) . ?
C110 C111 1.397(19) . ?
C110 C115 1.387(19) . ?
C111 H111 0.9500 . ?
C111 C112 1.380(19) . ?
C112 H112 0.9500 . ?
C112 C113 1.396(18) . ?
C113 C114 1.365(19) . ?
C113 C116 1.493(18) . ?
C114 H114 0.9500 . ?
C114 C115 1.414(19) . ?
C115 H115 0.9500 . ?
C116 O103 1.261(17) . ?
C116 O104 1.205(16) . ?
C201 C202 1.503(19) . ?
C201 O201 1.273(17) . ?
C201 O202 1.241(17) . ?
C202 C203 1.413(19) . ?
C202 C207 1.37(2) . ?
C203 H203 0.9500 . ?
C203 C204 1.370(19) . ?
C204 H204 0.9500 . ?
C204 C205 1.395(19) . ?
C205 C206 1.377(19) . ?
C205 C208 1.455(18) . ?
C206 H206 0.9500 . ?
C206 C207 1.39(2) . ?
C207 H207 0.9500 . ?
C208 H208 0.9500 . ?
C208 C209 1.359(17) . ?
C209 H209 0.9500 . ?
C209 C210 1.445(18) . ?
C210 C211 1.420(18) . ?
C210 C215 1.401(17) . ?
C211 H211 0.9500 . ?
C211 C212 1.371(19) . ?
C212 H212 0.9500 . ?
C212 C213 1.368(18) . ?
C213 C214 1.394(16) . ?
C213 C216 1.504(18) . ?
C214 H214 0.9500 . ?
C214 C215 1.394(18) . ?
C215 H215 0.9500 . ?
C216 O203 1.268(16) . ?
C216 O204 1.242(15) . ?
O203 Cd2 2.218(8) 1_765 ?
C301 H301 0.9500 . ?
C301 N31 1.341(19) . ?
C301 N32 1.360(19) . ?
C302 H302 0.9500 . ?
C302 C303 1.392(19) . ?
C302 N31 1.363(17) . ?
C303 H303 0.9500 . ?
C303 N32 1.371(18) . ?
C304 H30A 0.9900 . ?
C304 H30B 0.9900 . ?
C304 C305 1.50(2) . ?
C304 N32 1.445(18) . ?
C305 H30C 0.9900 . ?
C305 H30D 0.9900 . ?
C305 C306 1.501(19) . ?
C306 H30E 0.9900 . ?
C306 H30F 0.9900 . ?
C306 C307 1.505(19) . ?
C307 H30G 0.9900 . ?
C307 H30H 0.9900 . ?
C307 C308 1.521(19) . ?
C308 H30I 0.9900 . ?
C308 H30J 0.9900 . ?
C308 C309 1.50(2) . ?
C309 H30K 0.9900 . ?
C309 H30L 0.9900 . ?
C309 N33 1.499(19) . ?
C310 H310 0.9500 . ?
C310 N33 1.36(2) . ?
C310 N34 1.29(2) . ?
C311 H311 0.9500 . ?
C311 C312 1.37(2) . ?
C311 N33 1.45(2) . ?
C312 H312 0.9500 . ?
C312 N34 1.39(2) . ?
N34 Cd2 2.274(12) 2_655 ?
C401 H401 0.9500 . ?
C401 N41 1.318(18) . ?
C401 N42 1.337(18) . ?
C402 H402 0.9500 . ?
C402 C403 1.34(2) . ?
C402 N41 1.363(17) . ?
C403 H403 0.9500 . ?
C403 N42 1.39(2) . ?
C404 H40A 0.9900 . ?
C404 H40B 0.9900 . ?
C404 C405 1.53(2) . ?
C404 N42 1.462(19) . ?
C405 H40C 0.9900 . ?
C405 H40D 0.9900 . ?
C405 C406 1.52(2) . ?
C406 H40E 0.9900 . ?
C406 H40F 0.9900 . ?
C406 C407 1.53(2) . ?
C407 H40G 0.9900 . ?
C407 H40H 0.9900 . ?
C407 C408 1.50(2) . ?
C408 H40I 0.9900 . ?
C408 H40J 0.9900 . ?
C408 C409 1.52(2) . ?
C409 H40K 0.9900 . ?
C409 H40L 0.9900 . ?
C409 N43 1.476(19) . ?
C410 H410 0.9500 . ?
C410 N43 1.361(19) . ?
C410 N44 1.260(19) . ?
C411 H411 0.9500 . ?
C411 C412 1.39(2) . ?
C411 N43 1.35(2) . ?
C412 H412 0.9500 . ?
C412 N44 1.372(18) . ?
N44 Cd2 2.205(11) 2_465 ?
O1 C1 1.35(3) . ?
C1 H1 0.9500 . ?
C1 N1 1.31(2) . ?
N1 C2 1.48(3) . ?
N1 C3 1.37(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?

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
O102 Cd1 O202 91.6(4) . . yes
O102 Cd1 N31 120.0(5) . . yes
O102 Cd1 N41 108.3(5) . . yes
O202 Cd1 N41 123.9(4) . . yes
N31 Cd1 O202 109.9(4) . . yes
N31 Cd1 N41 104.1(4) . . yes
O103 Cd2 O203 90.0(3) . 1_345 yes
O103 Cd2 N34 105.2(5) . 2_654 yes
O103 Cd2 O1 85.5(4) . . yes
O203 Cd2 N34 100.4(4) 1_345 2_654 yes
O203 Cd2 O1 79.0(4) 1_345 . yes
N34 Cd2 O1 169.2(5) 2_654 . yes
N44 Cd2 O103 134.8(4) 2_464 . yes
N44 Cd2 O203 127.2(4) 2_464 1_345 yes
N44 Cd2 N34 93.2(4) 2_464 2_654 yes
N44 Cd2 O1 78.9(4) 2_464 . yes
O101 C101 C102 120.5(13) . . ?
O101 C101 O102 122.8(13) . . ?
O102 C101 C102 116.7(12) . . ?
C103 C102 C101 120.5(12) . . ?
C107 C102 C101 121.0(13) . . ?
C107 C102 C103 118.5(13) . . ?
C102 C103 H103 118.9 . . ?
C104 C103 C102 122.2(13) . . ?
C104 C103 H103 118.9 . . ?
C103 C104 H104 121.0 . . ?
C103 C104 C105 118.0(13) . . ?
C105 C104 H104 121.0 . . ?
C104 C105 C108 117.8(13) . . ?
C106 C105 C104 120.1(13) . . ?
C106 C105 C108 121.9(12) . . ?
C105 C106 H106 120.8 . . ?
C107 C106 C105 118.4(13) . . ?
C107 C106 H106 120.8 . . ?
C102 C107 C106 122.5(13) . . ?
C102 C107 H107 118.7 . . ?
C106 C107 H107 118.7 . . ?
C105 C108 H108 117.3 . . ?
C109 C108 C105 125.3(13) . . ?
C109 C108 H108 117.3 . . ?
C108 C109 H109 117.9 . . ?
C108 C109 C110 124.3(13) . . ?
C110 C109 H109 117.9 . . ?
C111 C110 C109 121.9(12) . . ?
C115 C110 C109 118.2(13) . . ?
C115 C110 C111 119.9(13) . . ?
C110 C111 H111 120.6 . . ?
C112 C111 C110 118.7(13) . . ?
C112 C111 H111 120.6 . . ?
C111 C112 H112 118.8 . . ?
C111 C112 C113 122.5(13) . . ?
C113 C112 H112 118.8 . . ?
C112 C113 C116 119.7(12) . . ?
C114 C113 C112 118.1(13) . . ?
C114 C113 C116 122.2(12) . . ?
C113 C114 H114 119.4 . . ?
C113 C114 C115 121.1(13) . . ?
C115 C114 H114 119.4 . . ?
C110 C115 C114 119.5(14) . . ?
C110 C115 H115 120.2 . . ?
C114 C115 H115 120.2 . . ?
O103 C116 C113 118.3(12) . . ?
O104 C116 C113 118.9(13) . . ?
O104 C116 O103 122.7(13) . . ?
C101 O102 Cd1 108.8(8) . . ?
C116 O103 Cd2 102.9(8) . . ?
O201 C201 C202 118.0(13) . . ?
O202 C201 C202 117.7(12) . . ?
O202 C201 O201 124.3(13) . . ?
C203 C202 C201 117.5(12) . . ?
C207 C202 C201 123.2(13) . . ?
C207 C202 C203 119.2(13) . . ?
C202 C203 H203 120.5 . . ?
C204 C203 C202 118.9(13) . . ?
C204 C203 H203 120.5 . . ?
C203 C204 H204 118.8 . . ?
C203 C204 C205 122.4(13) . . ?
C205 C204 H204 118.8 . . ?
C204 C205 C208 122.4(12) . . ?
C206 C205 C204 118.0(13) . . ?
C206 C205 C208 119.6(12) . . ?
C205 C206 H206 119.6 . . ?
C205 C206 C207 120.8(13) . . ?
C207 C206 H206 119.6 . . ?
C202 C207 C206 120.7(14) . . ?
C202 C207 H207 119.7 . . ?
C206 C207 H207 119.7 . . ?
C205 C208 H208 117.1 . . ?
C209 C208 C205 125.8(12) . . ?
C209 C208 H208 117.1 . . ?
C208 C209 H209 116.6 . . ?
C208 C209 C210 126.8(12) . . ?
C210 C209 H209 116.6 . . ?
C211 C210 C209 119.4(12) . . ?
C215 C210 C209 123.2(12) . . ?
C215 C210 C211 117.4(12) . . ?
C210 C211 H211 119.6 . . ?
C212 C211 C210 120.9(12) . . ?
C212 C211 H211 119.6 . . ?
C211 C212 H212 119.2 . . ?
C213 C212 C211 121.6(12) . . ?
C213 C212 H212 119.2 . . ?
C212 C213 C214 118.8(12) . . ?
C212 C213 C216 121.7(11) . . ?
C214 C213 C216 119.4(11) . . ?
C213 C214 H214 119.5 . . ?
C213 C214 C215 120.9(12) . . ?
C215 C214 H214 119.5 . . ?
C210 C215 H215 119.8 . . ?
C214 C215 C210 120.3(11) . . ?
C214 C215 H215 119.8 . . ?
O203 C216 C213 116.9(11) . . ?
O204 C216 C213 119.4(12) . . ?
O204 C216 O203 123.6(12) . . ?
C201 O202 Cd1 102.4(9) . . ?
C216 O203 Cd2 113.4(8) . 1_765 ?
N31 C301 H301 124.5 . . ?
N31 C301 N32 111.1(13) . . ?
N32 C301 H301 124.5 . . ?
C303 C302 H302 125.3 . . ?
N31 C302 H302 125.3 . . ?
N31 C302 C303 109.3(12) . . ?
C302 C303 H303 126.9 . . ?
N32 C303 C302 106.3(12) . . ?
N32 C303 H303 126.9 . . ?
H30A C304 H30B 107.8 . . ?
C305 C304 H30A 109.1 . . ?
C305 C304 H30B 109.1 . . ?
N32 C304 H30A 109.1 . . ?
N32 C304 H30B 109.1 . . ?
N32 C304 C305 112.6(12) . . ?
C304 C305 H30C 109.0 . . ?
C304 C305 H30D 109.0 . . ?
H30C C305 H30D 107.8 . . ?
C306 C305 C304 113.1(12) . . ?
C306 C305 H30C 109.0 . . ?
C306 C305 H30D 109.0 . . ?
C305 C306 H30E 108.7 . . ?
C305 C306 H30F 108.7 . . ?
C305 C306 C307 114.2(12) . . ?
H30E C306 H30F 107.6 . . ?
C307 C306 H30E 108.7 . . ?
C307 C306 H30F 108.7 . . ?
C306 C307 H30G 109.1 . . ?
C306 C307 H30H 109.1 . . ?
C306 C307 C308 112.6(12) . . ?
H30G C307 H30H 107.8 . . ?
C308 C307 H30G 109.1 . . ?
C308 C307 H30H 109.1 . . ?
C307 C308 H30I 109.4 . . ?
C307 C308 H30J 109.4 . . ?
H30I C308 H30J 108.0 . . ?
C309 C308 C307 111.3(13) . . ?
C309 C308 H30I 109.4 . . ?
C309 C308 H30J 109.4 . . ?
C308 C309 H30K 109.7 . . ?
C308 C309 H30L 109.7 . . ?
C308 C309 N33 109.7(13) . . ?
H30K C309 H30L 108.2 . . ?
N33 C309 H30K 109.7 . . ?
N33 C309 H30L 109.7 . . ?
N33 C310 H310 124.1 . . ?
N34 C310 H310 124.1 . . ?
N34 C310 N33 111.9(15) . . ?
C312 C311 H311 128.4 . . ?
C312 C311 N33 103.3(14) . . ?
N33 C311 H311 128.4 . . ?
C311 C312 H312 124.5 . . ?
C311 C312 N34 111.0(15) . . ?
N34 C312 H312 124.5 . . ?
C301 N31 Cd1 124.1(10) . . ?
C301 N31 C302 106.2(12) . . ?
C302 N31 Cd1 128.1(9) . . ?
C301 N32 C303 107.1(12) . . ?
C301 N32 C304 124.9(12) . . ?
C303 N32 C304 127.5(12) . . ?
C310 N33 C309 126.5(14) . . ?
C310 N33 C311 106.7(13) . . ?
C311 N33 C309 126.5(13) . . ?
C310 N34 Cd2 119.4(11) . 2_655 ?
C310 N34 C312 107.1(14) . . ?
C312 N34 Cd2 132.5(11) . 2_655 ?
N41 C401 H401 124.9 . . ?
N41 C401 N42 110.2(13) . . ?
N42 C401 H401 124.9 . . ?
C403 C402 H402 124.6 . . ?
C403 C402 N41 110.8(14) . . ?
N41 C402 H402 124.6 . . ?
C402 C403 H403 127.7 . . ?
C402 C403 N42 104.6(13) . . ?
N42 C403 H403 127.7 . . ?
H40A C404 H40B 108.2 . . ?
C405 C404 H40A 109.7 . . ?
C405 C404 H40B 109.7 . . ?
N42 C404 H40A 109.7 . . ?
N42 C404 H40B 109.7 . . ?
N42 C404 C405 109.9(13) . . ?
C404 C405 H40C 109.1 . . ?
C404 C405 H40D 109.1 . . ?
H40C C405 H40D 107.8 . . ?
C406 C405 C404 112.5(13) . . ?
C406 C405 H40C 109.1 . . ?
C406 C405 H40D 109.1 . . ?
C405 C406 H40E 109.1 . . ?
C405 C406 H40F 109.1 . . ?
C405 C406 C407 112.5(13) . . ?
H40E C406 H40F 107.8 . . ?
C407 C406 H40E 109.1 . . ?
C407 C406 H40F 109.1 . . ?
C406 C407 H40G 108.9 . . ?
C406 C407 H40H 108.9 . . ?
H40G C407 H40H 107.7 . . ?
C408 C407 C406 113.6(12) . . ?
C408 C407 H40G 108.9 . . ?
C408 C407 H40H 108.9 . . ?
C407 C408 H40I 109.2 . . ?
C407 C408 H40J 109.2 . . ?
C407 C408 C409 112.2(12) . . ?
H40I C408 H40J 107.9 . . ?
C409 C408 H40I 109.2 . . ?
C409 C408 H40J 109.2 . . ?
C408 C409 H40K 109.5 . . ?
C408 C409 H40L 109.5 . . ?
H40K C409 H40L 108.1 . . ?
N43 C409 C408 110.8(12) . . ?
N43 C409 H40K 109.5 . . ?
N43 C409 H40L 109.5 . . ?
N43 C410 H410 123.2 . . ?
N44 C410 H410 123.2 . . ?
N44 C410 N43 113.7(13) . . ?
C412 C411 H411 127.6 . . ?
N43 C411 H411 127.6 . . ?
N43 C411 C412 104.9(14) . . ?
C411 C412 H412 125.2 . . ?
N44 C412 C411 109.6(14) . . ?
N44 C412 H412 125.2 . . ?
C401 N41 Cd1 122.7(9) . . ?
C401 N41 C402 106.4(12) . . ?
C402 N41 Cd1 130.7(10) . . ?
C401 N42 C403 108.0(12) . . ?
C401 N42 C404 123.4(13) . . ?
C403 N42 C404 127.9(13) . . ?
C410 N43 C409 130.4(13) . . ?
C411 N43 C409 122.6(13) . . ?
C411 N43 C410 106.5(13) . . ?
C410 N44 Cd2 121.1(10) . 2_465 ?
C410 N44 C412 105.2(13) . . ?
C412 N44 Cd2 132.6(10) . 2_465 ?
C1 O1 Cd2 109.3(11) . . ?
O1 C1 H1 117.9 . . ?
N1 C1 O1 124(2) . . ?
N1 C1 H1 117.9 . . ?
C1 N1 C2 119(2) . . ?
C1 N1 C3 125(2) . . ?
C3 N1 C2 115.1(17) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

_refine_diff_density_max         3.796
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.155

