# 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 2020

####################################################################### 
# 
# 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_mo_280SMV16_0m
_database_code_depnum_ccdc_archive 'CCDC 1907858'
loop_
_audit_author_name
_audit_author_address
'Diego Martinez Otero'
;Instituto de Quimica. UNAM. Centro Conjunto de Investigacion en Quimica Sustentable UAEM UNAM 
Mexico
;
_audit_update_record             
;
2019-04-04 deposited with the CCDC.	2020-05-18 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         'C36 H40 Mn2 N4 O10'
_chemical_formula_sum            'C36 H40 Mn2 N4 O10'
_chemical_formula_weight         798.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   9.76750(10)
_cell_length_b                   16.1090(2)
_cell_length_c                   10.91170(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.9053(4)
_cell_angle_gamma                90
_cell_volume                     1679.97(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9427
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      27.53

_exptl_crystal_description       Prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_F_000             828
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.446
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.167
_exptl_absorpt_coefficient_mu    0.819
_shelx_estimated_absorpt_T_min   0.711
_shelx_estimated_absorpt_T_max   0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6669
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS 2014/5, Sheldrick'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec ImuS'
_diffrn_radiation_monochromator  mirrors
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18297
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.131
_diffrn_reflns_theta_max         27.446
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3837
_reflns_number_gt                3504
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0270P)²+1.2326P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3837
_refine_ls_number_parameters     241
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0664
_refine_ls_wR_factor_gt          0.0645
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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
Mn1 Mn 0.81964(2) 0.47127(2) 0.28892(2) 0.00888(7) Uani 1 1 d . . . . .
O1 O 0.71359(11) 0.57717(7) 0.33054(10) 0.0157(2) Uani 1 1 d . . . . .
N1 N 0.75998(13) 0.50055(8) 0.08209(11) 0.0112(2) Uani 1 1 d . . . . .
C1 C 0.66385(16) 0.55782(9) 0.03425(14) 0.0142(3) Uani 1 1 d . . . . .
H1 H 0.6161 0.5860 0.0895 0.017 Uiso 1 1 calc R U . . .
O2 O 0.77006(12) 0.58093(7) 0.53960(10) 0.0212(2) Uani 1 1 d . . . . .
N2 N 0.93432(12) 0.38053(7) 0.18252(11) 0.0113(2) Uani 1 1 d . . . . .
C2 C 0.63096(16) 0.57777(10) -0.09209(14) 0.0166(3) Uani 1 1 d . . . . .
H2 H 0.5602 0.6174 -0.1231 0.020 Uiso 1 1 calc R U . . .
O3 O 0.14404(10) 0.61832(6) 0.55383(9) 0.0126(2) Uani 1 1 d . . . . .
C3 C 0.70368(17) 0.53859(9) -0.17184(13) 0.0157(3) Uani 1 1 d . . . . .
H3 H 0.6857 0.5522 -0.2584 0.019 Uiso 1 1 calc R U . . .
C4 C 0.80314(16) 0.47926(9) -0.12371(13) 0.0136(3) Uani 1 1 d . . . . .
H4 H 0.8543 0.4518 -0.1769 0.016 Uiso 1 1 calc R U . . .
O4 O 0.34430(11) 0.62542(7) 0.68903(10) 0.0151(2) Uani 1 1 d . . . . .
C5 C 0.82724(14) 0.46048(8) 0.00303(13) 0.0100(3) Uani 1 1 d . . . . .
O5 O 1.02645(11) 0.52485(7) 0.35442(9) 0.0124(2) Uani 1 1 d D . . . .
H5A H 1.0850(17) 0.4884(9) 0.3871(16) 0.015 Uiso 1 1 d D U . . .
H5B H 1.0368(18) 0.5662(9) 0.4039(15) 0.015 Uiso 1 1 d D U . . .
C6 C 0.92634(14) 0.39409(9) 0.05953(13) 0.0101(3) Uani 1 1 d . . . . .
C7 C 1.00290(15) 0.34663(9) -0.00961(13) 0.0134(3) Uani 1 1 d . . . . .
H7 H 0.9982 0.3580 -0.0958 0.016 Uiso 1 1 calc R U . . .
C8 C 1.08586(15) 0.28259(10) 0.04944(14) 0.0158(3) Uani 1 1 d . . . . .
H8 H 1.1384 0.2493 0.0039 0.019 Uiso 1 1 calc R U . . .
C9 C 1.09163(16) 0.26747(10) 0.17515(14) 0.0167(3) Uani 1 1 d . . . . .
H9 H 1.1464 0.2232 0.2171 0.020 Uiso 1 1 calc R U . . .
C10 C 1.01528(16) 0.31871(9) 0.23829(14) 0.0149(3) Uani 1 1 d . . . . .
H10 H 1.0208 0.3095 0.3251 0.018 Uiso 1 1 calc R U . . .
C11 C 0.69780(14) 0.60269(9) 0.43725(13) 0.0113(3) Uani 1 1 d . . . . .
C12 C 0.57805(14) 0.66452(9) 0.43502(13) 0.0099(3) Uani 1 1 d . . . . .
H12 H 0.5898 0.7109 0.3772 0.012 Uiso 1 1 calc R U . . .
C13 C 0.43784(14) 0.62119(9) 0.38159(13) 0.0115(3) Uani 1 1 d . . . . .
H13A H 0.4384 0.6005 0.2962 0.014 Uiso 1 1 calc R U . . .
H13B H 0.4267 0.5729 0.4347 0.014 Uiso 1 1 calc R U . . .
C14 C 0.31452(14) 0.68040(9) 0.37633(13) 0.0126(3) Uani 1 1 d . . . . .
H14A H 0.2261 0.6504 0.3432 0.015 Uiso 1 1 calc R U . . .
H14B H 0.3222 0.7266 0.3183 0.015 Uiso 1 1 calc R U . . .
C15 C 0.31035(14) 0.71588(9) 0.50645(13) 0.0111(3) Uani 1 1 d . . . . .
H15 H 0.2366 0.7599 0.4941 0.013 Uiso 1 1 calc R U . . .
C16 C 0.44938(15) 0.75803(9) 0.56209(13) 0.0127(3) Uani 1 1 d . . . . .
H16A H 0.4486 0.7755 0.6489 0.015 Uiso 1 1 calc R U . . .
H16B H 0.4588 0.8086 0.5129 0.015 Uiso 1 1 calc R U . . .
C17 C 0.57628(15) 0.70190(9) 0.56346(13) 0.0127(3) Uani 1 1 d . . . . .
H17A H 0.6629 0.7346 0.5919 0.015 Uiso 1 1 calc R U . . .
H17B H 0.5757 0.6564 0.6243 0.015 Uiso 1 1 calc R U . . .
C18 C 0.26600(14) 0.64924(9) 0.58924(13) 0.0102(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.0937(10) . ?
Mn1 O5 2.1774(10) . ?
Mn1 O3 2.2139(10) 3_666 ?
Mn1 N1 2.2612(12) . ?
Mn1 O4 2.2818(10) 3_666 ?
Mn1 N2 2.2969(12) . ?
Mn1 C18 2.5873(14) 3_666 ?
O1 C11 1.2738(17) . ?
N1 C1 1.3428(19) . ?
N1 C5 1.3515(18) . ?
C1 C2 1.387(2) . ?
C1 H1 0.9500 . ?
O2 C11 1.2422(18) . ?
N2 C10 1.3374(19) . ?
N2 C6 1.3460(18) . ?
C2 C3 1.384(2) . ?
C2 H2 0.9500 . ?
O3 C18 1.2754(17) . ?
O3 Mn1 2.2139(10) 3_666 ?
C3 C4 1.387(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.3875(19) . ?
C4 H4 0.9500 . ?
O4 C18 1.2547(17) . ?
O4 Mn1 2.2818(10) 3_666 ?
C5 C6 1.488(2) . ?
O5 H5A 0.845(13) . ?
O5 H5B 0.850(13) . ?
C6 C7 1.3949(19) . ?
C7 C8 1.386(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.387(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.5327(19) . ?
C12 C17 1.5287(18) . ?
C12 C13 1.5406(19) . ?
C12 H12 1.0000 . ?
C13 C14 1.528(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.5388(19) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C18 1.5223(19) . ?
C15 C16 1.5277(19) . ?
C15 H15 1.0000 . ?
C16 C17 1.532(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 Mn1 2.5873(14) 3_666 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O5 94.17(4) . . ?
O1 Mn1 O3 111.74(4) . 3_666 ?
O5 Mn1 O3 90.84(4) . 3_666 ?
O1 Mn1 N1 90.53(4) . . ?
O5 Mn1 N1 105.99(4) . . ?
O3 Mn1 N1 151.24(4) 3_666 . ?
O1 Mn1 O4 98.27(4) . 3_666 ?
O5 Mn1 O4 149.29(4) . 3_666 ?
O3 Mn1 O4 58.48(4) 3_666 3_666 ?
N1 Mn1 O4 101.87(4) . 3_666 ?
O1 Mn1 N2 160.53(4) . . ?
O5 Mn1 N2 84.38(4) . . ?
O3 Mn1 N2 87.71(4) 3_666 . ?
N1 Mn1 N2 71.36(4) . . ?
O4 Mn1 N2 92.58(4) 3_666 . ?
O1 Mn1 C18 105.84(4) . 3_666 ?
O5 Mn1 C18 120.35(4) . 3_666 ?
O3 Mn1 C18 29.52(4) 3_666 3_666 ?
N1 Mn1 C18 128.70(4) . 3_666 ?
O4 Mn1 C18 29.01(4) 3_666 3_666 ?
N2 Mn1 C18 91.45(4) . 3_666 ?
C11 O1 Mn1 128.30(9) . . ?
C1 N1 C5 118.23(12) . . ?
C1 N1 Mn1 123.16(9) . . ?
C5 N1 Mn1 118.58(9) . . ?
N1 C1 C2 123.06(14) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C10 N2 C6 118.79(12) . . ?
C10 N2 Mn1 123.24(10) . . ?
C6 N2 Mn1 117.82(9) . . ?
C3 C2 C1 118.40(14) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C18 O3 Mn1 91.69(8) . 3_666 ?
C2 C3 C4 119.12(13) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 119.30(13) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C18 O4 Mn1 89.13(8) . 3_666 ?
N1 C5 C4 121.82(13) . . ?
N1 C5 C6 116.04(12) . . ?
C4 C5 C6 122.13(13) . . ?
Mn1 O5 H5A 111.4(12) . . ?
Mn1 O5 H5B 120.0(12) . . ?
H5A O5 H5B 107.1(15) . . ?
N2 C6 C7 121.54(13) . . ?
N2 C6 C5 115.39(12) . . ?
C7 C6 C5 123.04(13) . . ?
C8 C7 C6 118.93(13) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C9 C8 C7 119.51(14) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 118.15(14) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
N2 C10 C9 123.03(14) . . ?
N2 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
O2 C11 O1 125.26(14) . . ?
O2 C11 C12 119.19(12) . . ?
O1 C11 C12 115.54(12) . . ?
C17 C12 C11 113.23(11) . . ?
C17 C12 C13 110.37(11) . . ?
C11 C12 C13 109.12(11) . . ?
C17 C12 H12 108.0 . . ?
C11 C12 H12 108.0 . . ?
C13 C12 H12 108.0 . . ?
C14 C13 C12 111.33(11) . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C13 C14 C15 111.58(11) . . ?
C13 C14 H14A 109.3 . . ?
C15 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
C15 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C18 C15 C16 114.59(12) . . ?
C18 C15 C14 110.52(11) . . ?
C16 C15 C14 109.95(11) . . ?
C18 C15 H15 107.1 . . ?
C16 C15 H15 107.1 . . ?
C14 C15 H15 107.1 . . ?
C15 C16 C17 113.12(12) . . ?
C15 C16 H16A 109.0 . . ?
C17 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
C17 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C12 C17 C16 112.69(12) . . ?
C12 C17 H17A 109.1 . . ?
C16 C17 H17A 109.1 . . ?
C12 C17 H17B 109.1 . . ?
C16 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
O4 C18 O3 120.50(13) . . ?
O4 C18 C15 122.24(13) . . ?
O3 C18 C15 117.26(12) . . ?
O4 C18 Mn1 61.86(7) . 3_666 ?
O3 C18 Mn1 58.79(7) . 3_666 ?
C15 C18 Mn1 174.69(10) . 3_666 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -0.2(2) . . . . ?
Mn1 N1 C1 C2 177.65(11) . . . . ?
N1 C1 C2 C3 -2.0(2) . . . . ?
C1 C2 C3 C4 2.0(2) . . . . ?
C2 C3 C4 C5 0.1(2) . . . . ?
C1 N1 C5 C4 2.4(2) . . . . ?
Mn1 N1 C5 C4 -175.50(10) . . . . ?
C1 N1 C5 C6 -176.42(12) . . . . ?
Mn1 N1 C5 C6 5.64(16) . . . . ?
C3 C4 C5 N1 -2.4(2) . . . . ?
C3 C4 C5 C6 176.37(13) . . . . ?
C10 N2 C6 C7 -1.6(2) . . . . ?
Mn1 N2 C6 C7 174.14(10) . . . . ?
C10 N2 C6 C5 176.31(12) . . . . ?
Mn1 N2 C6 C5 -7.96(15) . . . . ?
N1 C5 C6 N2 1.62(18) . . . . ?
C4 C5 C6 N2 -177.24(13) . . . . ?
N1 C5 C6 C7 179.48(13) . . . . ?
C4 C5 C6 C7 0.6(2) . . . . ?
N2 C6 C7 C8 1.9(2) . . . . ?
C5 C6 C7 C8 -175.89(13) . . . . ?
C6 C7 C8 C9 -0.4(2) . . . . ?
C7 C8 C9 C10 -1.2(2) . . . . ?
C6 N2 C10 C9 -0.1(2) . . . . ?
Mn1 N2 C10 C9 -175.63(11) . . . . ?
C8 C9 C10 N2 1.6(2) . . . . ?
Mn1 O1 C11 O2 18.5(2) . . . . ?
Mn1 O1 C11 C12 -160.87(9) . . . . ?
O2 C11 C12 C17 8.35(19) . . . . ?
O1 C11 C12 C17 -172.19(12) . . . . ?
O2 C11 C12 C13 -114.99(14) . . . . ?
O1 C11 C12 C13 64.46(15) . . . . ?
C17 C12 C13 C14 55.40(15) . . . . ?
C11 C12 C13 C14 -179.58(11) . . . . ?
C12 C13 C14 C15 -57.88(15) . . . . ?
C13 C14 C15 C18 -71.74(15) . . . . ?
C13 C14 C15 C16 55.74(15) . . . . ?
C18 C15 C16 C17 72.13(15) . . . . ?
C14 C15 C16 C17 -53.06(15) . . . . ?
C11 C12 C17 C16 -175.29(11) . . . . ?
C13 C12 C17 C16 -52.63(15) . . . . ?
C15 C16 C17 C12 52.75(16) . . . . ?
Mn1 O4 C18 O3 4.51(13) 3_666 . . . ?
Mn1 O4 C18 C15 -176.10(12) 3_666 . . . ?
Mn1 O3 C18 O4 -4.65(13) 3_666 . . . ?
Mn1 O3 C18 C15 175.93(10) 3_666 . . . ?
C16 C15 C18 O4 -6.82(19) . . . . ?
C14 C15 C18 O4 118.07(14) . . . . ?
C16 C15 C18 O3 172.60(12) . . . . ?
C14 C15 C18 O3 -62.52(16) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5A O2 0.845(13) 1.851(14) 2.6914(15) 172.9(18) 3_766
O5 H5B O3 0.850(13) 1.943(15) 2.6999(14) 147.8(15) 1_655

_refine_diff_density_max         0.459
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.055

####################################################################### 
# 
# 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_mo_079GOI16_0m
_database_code_depnum_ccdc_archive 'CCDC 1907861'
loop_
_audit_author_name
_audit_author_address
'Diego Martinez Otero'
;Instituto de Quimica. UNAM. Centro Conjunto de Investigacion en Quimica Sustentable UAEM UNAM 
Mexico
;
_audit_update_record             
;
2019-04-04 deposited with the CCDC.	2020-05-18 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         'C36 H40 Cd2 N4 O10, 2(H2 O)'
_chemical_formula_sum            'C36 H44 Cd2 N4 O12'
_chemical_formula_weight         949.55

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.3550(4)
_cell_length_b                   9.9500(4)
_cell_length_c                   10.8783(5)
_cell_angle_alpha                88.0818(7)
_cell_angle_beta                 70.4169(7)
_cell_angle_gamma                72.3874(7)
_cell_volume                     906.68(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9910
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.50

_exptl_crystal_description       Prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_F_000             480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.445
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.126
_exptl_absorpt_coefficient_mu    1.243
_shelx_estimated_absorpt_T_min   0.608
_shelx_estimated_absorpt_T_max   0.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6539
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS 2014/5, Sheldrick'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec ImuS'
_diffrn_radiation_monochromator  mirrors
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16817
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.993
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4159
_reflns_number_gt                4047
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0180P)²+0.5904P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4159
_refine_ls_number_parameters     290
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0183
_refine_ls_wR_factor_ref         0.0449
_refine_ls_wR_factor_gt          0.0445
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.36141(2) 0.17382(2) 0.73866(2) 0.01666(4) Uani 1 1 d . . . . .
C11 C 0.5956(9) 0.2890(9) 0.7556(9) 0.0147(11) Uani 0.512(11) 1 d D U P A 1
O1 O 0.4835(12) 0.2777(12) 0.8566(7) 0.0166(11) Uani 0.512(11) 1 d D U P A 1
O2 O 0.6201(6) 0.2420(6) 0.6433(3) 0.0162(8) Uani 0.512(11) 1 d D U P A 1
C11A C 0.6180(9) 0.2735(9) 0.7406(9) 0.0140(11) Uani 0.488(11) 1 d D U P A 2
O1A O 0.4832(12) 0.2755(12) 0.8283(7) 0.0147(10) Uani 0.488(11) 1 d D U P A 2
O2A O 0.6812(7) 0.1863(6) 0.6425(3) 0.0187(10) Uani 0.488(11) 1 d D U P A 2
O3 O 0.73768(14) 0.61689(12) 0.35317(11) 0.0188(2) Uani 1 1 d . . . . .
O4 O 0.61041(13) 0.80902(11) 0.48811(10) 0.0161(2) Uani 1 1 d . . . . .
O5 O 0.56106(14) -0.03998(12) 0.70290(11) 0.0188(2) Uani 1 1 d D . . . .
H5A H 0.574(2) -0.0905(16) 0.6371(11) 0.023 Uiso 1 1 d D U . . .
H5B H 0.620(2) 0.012(2) 0.681(3) 0.023 Uiso 0.5 1 d D U P B 1
H5C H 0.524(4) -0.078(3) 0.7716(14) 0.023 Uiso 0.5 1 d D U P C 2
O6 O 0.53569(17) 0.11263(17) 1.04182(13) 0.0351(3) Uani 1 1 d D . . . .
H6A H 0.506(3) 0.1835(14) 1.0015(18) 0.042 Uiso 1 1 d D U . . .
H6B H 0.482(4) 0.113(4) 1.1213(12) 0.042 Uiso 0.5 1 d D U P D 1
H6C H 0.497(3) 0.0508(19) 1.027(4) 0.044 Uiso 0.5 1 d D U P E 2
N1 N 0.14217(15) 0.23814(14) 0.93504(13) 0.0160(3) Uani 1 1 d . . . . .
N2 N 0.17432(16) 0.05853(14) 0.74143(13) 0.0166(3) Uani 1 1 d . . . . .
C1 C 0.13253(19) 0.32951(18) 1.02754(16) 0.0202(3) Uani 1 1 d . . . . .
H1 H 0.2236 0.3576 1.0192 0.024 Uiso 1 1 calc R U . . .
C2 C -0.0041(2) 0.38455(19) 1.13448(17) 0.0242(4) Uani 1 1 d . . . . .
H2 H -0.0069 0.4488 1.1985 0.029 Uiso 1 1 calc R U . . .
C3 C -0.1367(2) 0.34385(19) 1.14609(17) 0.0237(3) Uani 1 1 d . . . . .
H3 H -0.2327 0.3807 1.2181 0.028 Uiso 1 1 calc R U . . .
C4 C -0.12792(19) 0.24861(17) 1.05131(16) 0.0197(3) Uani 1 1 d . . . . .
H4 H -0.2175 0.2189 1.0579 0.024 Uiso 1 1 calc R U . . .
C5 C 0.01446(18) 0.19713(16) 0.94624(15) 0.0151(3) Uani 1 1 d . . . . .
C6 C 0.03270(19) 0.09609(15) 0.83921(15) 0.0151(3) Uani 1 1 d . . . . .
C7 C -0.0904(2) 0.04524(17) 0.83912(16) 0.0209(3) Uani 1 1 d . . . . .
H7 H -0.1886 0.0702 0.9103 0.025 Uiso 1 1 calc R U . . .
C8 C -0.0671(2) -0.0428(2) 0.73295(18) 0.0295(4) Uani 1 1 d . . . . .
H8 H -0.1504 -0.0769 0.7297 0.035 Uiso 1 1 calc R U . . .
C9 C 0.0780(2) -0.08044(19) 0.63214(17) 0.0263(4) Uani 1 1 d . . . . .
H9 H 0.0962 -0.1402 0.5586 0.032 Uiso 1 1 calc R U . . .
C10 C 0.1961(2) -0.02905(17) 0.64095(16) 0.0206(3) Uani 1 1 d . . . . .
H10 H 0.2970 -0.0568 0.5730 0.025 Uiso 1 1 calc R U . . .
C12 C 0.69831(17) 0.37552(16) 0.77220(14) 0.0140(3) Uani 1 1 d D . . . .
H12 H 0.7302 0.3426 0.8498 0.017 Uiso 0.512(11) 1 calc R U P A 1
H12A H 0.7299 0.3421 0.8498 0.017 Uiso 0.488(11) 1 calc R U P A 2
C13 C 0.85171(17) 0.36570(16) 0.65709(15) 0.0138(3) Uani 1 1 d . . . . .
H13A H 0.9191 0.4075 0.6868 0.017 Uiso 1 1 calc R U . . .
H13B H 0.9119 0.2648 0.6292 0.017 Uiso 1 1 calc R U . . .
C14 C 0.81994(17) 0.44136(15) 0.53961(14) 0.0135(3) Uani 1 1 d . . . . .
H14A H 0.7653 0.3918 0.5018 0.016 Uiso 1 1 calc R U . . .
H14B H 0.9227 0.4383 0.4715 0.016 Uiso 1 1 calc R U . . .
C15 C 0.71643(18) 0.59550(16) 0.57993(15) 0.0151(3) Uani 1 1 d . . . . .
H15 H 0.7738 0.6427 0.6184 0.018 Uiso 1 1 calc R U . . .
C16 C 0.55837(18) 0.60028(17) 0.68677(15) 0.0180(3) Uani 1 1 d . . . . .
H16A H 0.5008 0.5507 0.6525 0.022 Uiso 1 1 calc R U . . .
H16B H 0.4906 0.6998 0.7122 0.022 Uiso 1 1 calc R U . . .
C17 C 0.58893(19) 0.52971(17) 0.80727(15) 0.0178(3) Uani 1 1 d . . . . .
H17A H 0.4858 0.5315 0.8742 0.021 Uiso 1 1 calc R U . . .
H17B H 0.6390 0.5840 0.8452 0.021 Uiso 1 1 calc R U . . .
C18 C 0.68671(17) 0.67753(16) 0.46585(15) 0.0143(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1A 2.187(10) . ?
Cd1 O5 2.3085(11) . ?
Cd1 O3 2.3467(11) 2_666 ?
Cd1 N1 2.3537(13) . ?
Cd1 N2 2.3574(13) . ?
Cd1 O4 2.3973(11) 2_666 ?
Cd1 O1 2.409(10) . ?
Cd1 O2 2.580(3) . ?
Cd1 C18 2.7181(15) 2_666 ?
C11 O2 1.244(8) . ?
C11 O1 1.269(8) . ?
C11 C12 1.524(5) . ?
C11A O2A 1.252(7) . ?
C11A O1A 1.296(8) . ?
C11A C12 1.540(5) . ?
O3 C18 1.2560(19) . ?
O3 Cd1 2.3467(11) 2_666 ?
O4 C18 1.2728(18) . ?
O4 Cd1 2.3972(11) 2_666 ?
O5 H5A 0.842(5) . ?
O5 H5B 0.842(6) . ?
O5 H5C 0.842(5) . ?
O6 H6A 0.842(5) . ?
O6 H6B 0.842(5) . ?
O6 H6C 0.842(5) . ?
N1 C1 1.341(2) . ?
N1 C5 1.343(2) . ?
N2 C10 1.343(2) . ?
N2 C6 1.345(2) . ?
C1 C2 1.382(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.384(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.496(2) . ?
C6 C7 1.392(2) . ?
C7 C8 1.390(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.535(2) . ?
C12 C17 1.541(2) . ?
C12 H12 1.0000 . ?
C12 H12A 1.0000 . ?
C13 C14 1.531(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.531(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C18 1.520(2) . ?
C15 C16 1.532(2) . ?
C15 H15 1.0000 . ?
C16 C17 1.537(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 Cd1 2.7181(15) 2_666 ?

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
O1A Cd1 O5 92.1(3) . . ?
O1A Cd1 O3 91.6(3) . 2_666 ?
O5 Cd1 O3 145.41(4) . 2_666 ?
O1A Cd1 N1 87.5(2) . . ?
O5 Cd1 N1 122.22(4) . . ?
O3 Cd1 N1 92.30(4) 2_666 . ?
O1A Cd1 N2 154.5(2) . . ?
O5 Cd1 N2 91.08(4) . . ?
O3 Cd1 N2 100.00(4) 2_666 . ?
N1 Cd1 N2 69.56(5) . . ?
O1A Cd1 O4 121.3(2) . 2_666 ?
O5 Cd1 O4 94.04(4) . 2_666 ?
O3 Cd1 O4 55.40(4) 2_666 2_666 ?
N1 Cd1 O4 133.90(4) . 2_666 ?
N2 Cd1 O4 83.59(4) . 2_666 ?
O5 Cd1 O1 91.7(3) . . ?
O3 Cd1 O1 94.9(3) 2_666 . ?
N1 Cd1 O1 83.1(2) . . ?
N2 Cd1 O1 149.22(19) . . ?
O4 Cd1 O1 126.7(2) 2_666 . ?
O5 Cd1 O2 76.35(14) . . ?
O3 Cd1 O2 80.90(14) 2_666 . ?
N1 Cd1 O2 134.09(8) . . ?
N2 Cd1 O2 156.34(8) . . ?
O4 Cd1 O2 77.51(7) 2_666 . ?
O1 Cd1 O2 52.74(18) . . ?
O1A Cd1 C18 108.0(3) . 2_666 ?
O5 Cd1 C18 120.57(4) . 2_666 ?
O3 Cd1 C18 27.48(4) 2_666 2_666 ?
N1 Cd1 C18 114.20(4) . 2_666 ?
N2 Cd1 C18 91.93(4) . 2_666 ?
O4 Cd1 C18 27.92(4) 2_666 2_666 ?
O1 Cd1 C18 112.7(2) . 2_666 ?
O2 Cd1 C18 77.96(11) . 2_666 ?
O2 C11 O1 124.2(6) . . ?
O2 C11 C12 118.2(6) . . ?
O1 C11 C12 117.4(7) . . ?
C11 O1 Cd1 95.1(5) . . ?
C11 O2 Cd1 87.8(3) . . ?
O2A C11A O1A 121.0(6) . . ?
O2A C11A C12 123.5(5) . . ?
O1A C11A C12 115.3(6) . . ?
C11A O1A Cd1 108.1(5) . . ?
C18 O3 Cd1 92.95(9) . 2_666 ?
C18 O4 Cd1 90.20(9) . 2_666 ?
Cd1 O5 H5A 114.5(13) . . ?
Cd1 O5 H5B 82.6(17) . . ?
H5A O5 H5B 110(2) . . ?
Cd1 O5 H5C 100(2) . . ?
H5A O5 H5C 109.7(18) . . ?
H6A O6 H6B 118(2) . . ?
H6A O6 H6C 108(2) . . ?
C1 N1 C5 119.07(14) . . ?
C1 N1 Cd1 121.84(11) . . ?
C5 N1 Cd1 118.45(10) . . ?
C10 N2 C6 118.88(14) . . ?
C10 N2 Cd1 122.18(11) . . ?
C6 N2 Cd1 118.37(10) . . ?
N1 C1 C2 122.86(15) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 118.43(15) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C2 C3 C4 119.26(15) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 119.03(15) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 121.35(14) . . ?
N1 C5 C6 116.37(13) . . ?
C4 C5 C6 122.27(14) . . ?
N2 C6 C7 121.59(14) . . ?
N2 C6 C5 116.28(13) . . ?
C7 C6 C5 122.13(14) . . ?
C8 C7 C6 118.75(16) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
C9 C8 C7 119.56(16) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C10 C9 C8 118.34(16) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
N2 C10 C9 122.83(16) . . ?
N2 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
C11 C12 C13 117.0(3) . . ?
C13 C12 C11A 109.1(3) . . ?
C11 C12 C17 106.5(4) . . ?
C13 C12 C17 111.12(12) . . ?
C11A C12 C17 113.9(4) . . ?
C11 C12 H12 107.3 . . ?
C13 C12 H12 107.3 . . ?
C17 C12 H12 107.3 . . ?
C13 C12 H12A 107.5 . . ?
C11A C12 H12A 107.5 . . ?
C17 C12 H12A 107.5 . . ?
C14 C13 C12 113.01(12) . . ?
C14 C13 H13A 109.0 . . ?
C12 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 C15 111.00(12) . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C18 C15 C14 113.26(12) . . ?
C18 C15 C16 110.75(12) . . ?
C14 C15 C16 109.42(12) . . ?
C18 C15 H15 107.7 . . ?
C14 C15 H15 107.7 . . ?
C16 C15 H15 107.7 . . ?
C15 C16 C17 110.44(13) . . ?
C15 C16 H16A 109.6 . . ?
C17 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
C17 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C16 C17 C12 111.67(12) . . ?
C16 C17 H17A 109.3 . . ?
C12 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C12 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
O3 C18 O4 121.44(14) . . ?
O3 C18 C15 120.62(13) . . ?
O4 C18 C15 117.93(13) . . ?
O3 C18 Cd1 59.57(8) . 2_666 ?
O4 C18 Cd1 61.88(8) . 2_666 ?
C15 C18 Cd1 178.84(10) . 2_666 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C11 O1 Cd1 -5.6(11) . . . . ?
C12 C11 O1 Cd1 169.5(7) . . . . ?
O1 C11 O2 Cd1 5.2(10) . . . . ?
C12 C11 O2 Cd1 -169.9(7) . . . . ?
O2A C11A O1A Cd1 -21.5(13) . . . . ?
C12 C11A O1A Cd1 163.5(7) . . . . ?
C5 N1 C1 C2 -0.3(2) . . . . ?
Cd1 N1 C1 C2 170.37(13) . . . . ?
N1 C1 C2 C3 -0.3(3) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C1 N1 C5 C4 0.6(2) . . . . ?
Cd1 N1 C5 C4 -170.45(11) . . . . ?
C1 N1 C5 C6 179.49(14) . . . . ?
Cd1 N1 C5 C6 8.46(17) . . . . ?
C3 C4 C5 N1 -0.2(2) . . . . ?
C3 C4 C5 C6 -179.04(15) . . . . ?
C10 N2 C6 C7 0.7(2) . . . . ?
Cd1 N2 C6 C7 172.24(11) . . . . ?
C10 N2 C6 C5 -178.28(14) . . . . ?
Cd1 N2 C6 C5 -6.73(17) . . . . ?
N1 C5 C6 N2 -1.1(2) . . . . ?
C4 C5 C6 N2 177.77(14) . . . . ?
N1 C5 C6 C7 179.91(14) . . . . ?
C4 C5 C6 C7 -1.2(2) . . . . ?
N2 C6 C7 C8 -2.1(2) . . . . ?
C5 C6 C7 C8 176.80(15) . . . . ?
C6 C7 C8 C9 1.6(3) . . . . ?
C7 C8 C9 C10 0.2(3) . . . . ?
C6 N2 C10 C9 1.3(2) . . . . ?
Cd1 N2 C10 C9 -169.93(13) . . . . ?
C8 C9 C10 N2 -1.7(3) . . . . ?
O2 C11 C12 C13 -15.9(10) . . . . ?
O1 C11 C12 C13 168.8(8) . . . . ?
O2 C11 C12 C17 109.1(7) . . . . ?
O1 C11 C12 C17 -66.3(10) . . . . ?
O2A C11A C12 C13 7.6(12) . . . . ?
O1A C11A C12 C13 -177.5(8) . . . . ?
O2A C11A C12 C17 132.4(9) . . . . ?
O1A C11A C12 C17 -52.7(10) . . . . ?
C11 C12 C13 C14 71.7(5) . . . . ?
C11A C12 C13 C14 75.5(5) . . . . ?
C17 C12 C13 C14 -50.90(16) . . . . ?
C12 C13 C14 C15 54.53(16) . . . . ?
C13 C14 C15 C18 177.64(12) . . . . ?
C13 C14 C15 C16 -58.28(15) . . . . ?
C18 C15 C16 C17 -174.47(13) . . . . ?
C14 C15 C16 C17 59.98(16) . . . . ?
C15 C16 C17 C12 -57.48(17) . . . . ?
C11 C12 C17 C16 -76.2(4) . . . . ?
C13 C12 C17 C16 52.16(16) . . . . ?
C11A C12 C17 C16 -71.6(5) . . . . ?
Cd1 O3 C18 O4 0.60(15) 2_666 . . . ?
Cd1 O3 C18 C15 -178.68(12) 2_666 . . . ?
Cd1 O4 C18 O3 -0.59(15) 2_666 . . . ?
Cd1 O4 C18 C15 178.71(11) 2_666 . . . ?
C14 C15 C18 O3 3.7(2) . . . . ?
C16 C15 C18 O3 -119.66(15) . . . . ?
C14 C15 C18 O4 -175.60(12) . . . . ?
C16 C15 C18 O4 61.04(17) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5A O4 0.842(5) 1.810(6) 2.6500(15) 175.7(17) 1_545
O5 H5B O2 0.842(6) 2.310(17) 3.029(4) 143(2) .
O5 H5C O6 0.842(5) 1.965(11) 2.7623(18) 158(3) 2_657
O6 H6A O1 0.842(5) 1.848(13) 2.637(9) 155(2) .
O6 H6A O1A 0.842(5) 2.114(14) 2.880(9) 151.1(19) .
O6 H6B O5 0.842(5) 1.977(12) 2.7623(18) 155(3) 2_657
O6 H6C O6 0.842(5) 1.962(11) 2.783(3) 165(3) 2_657

_refine_diff_density_max         0.643
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_mo_151GOI16_0m
_database_code_depnum_ccdc_archive 'CCDC 1907860'
loop_
_audit_author_name
_audit_author_address
'Diego Martinez Otero'
;Instituto de Quimica. UNAM. Centro Conjunto de Investigacion en Quimica Sustentable UAEM UNAM 
Mexico
;
_audit_update_record             
;
2019-04-04 deposited with the CCDC.	2020-05-18 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         'C36 H40 N4 O10 Zn2, 2(H2 O)'
_chemical_formula_sum            'C36 H44 N4 O12 Zn2'
_chemical_formula_weight         855.49

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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   10.2587(5)
_cell_length_b                   16.0646(7)
_cell_length_c                   11.2653(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.3428(10)
_cell_angle_gamma                90
_cell_volume                     1848.48(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8169
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      27.49

_exptl_crystal_description       Prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_F_000             888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.234
_exptl_crystal_size_min          0.174
_exptl_absorpt_coefficient_mu    1.367
_shelx_estimated_absorpt_T_min   0.721
_shelx_estimated_absorpt_T_max   0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6880
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS 2014/5, Sheldrick'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec ImuS'
_diffrn_radiation_monochromator  mirrors
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22778
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.994
_diffrn_reflns_theta_max         27.445
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4222
_reflns_number_gt                3849
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0255P)²+1.4155P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4222
_refine_ls_number_parameters     256
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0247
_refine_ls_wR_factor_ref         0.0622
_refine_ls_wR_factor_gt          0.0609
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.22393(2) 0.48253(2) 0.74958(2) 0.01136(6) Uani 1 1 d . . . . .
O1 O 0.35607(11) 0.56774(7) 0.69633(10) 0.0165(2) Uani 1 1 d . . . . .
O2 O 0.22435(11) 0.63851(7) 0.56295(11) 0.0172(2) Uani 1 1 d . . . . .
O3 O 0.79970(11) 0.58899(7) 0.40578(10) 0.0157(2) Uani 1 1 d . . . . .
O4 O 0.64181(11) 0.63052(7) 0.27451(10) 0.0165(2) Uani 1 1 d . . . . .
O5 O 0.06699(11) 0.56342(7) 0.70437(10) 0.0156(2) Uani 1 1 d D . . . .
H5A H 0.0027(16) 0.5370(11) 0.6719(17) 0.019 Uiso 1 1 d D U . . .
H5B H 0.1003(17) 0.5937(11) 0.6557(16) 0.019 Uiso 1 1 d D U . . .
O6 O -0.14891(12) 0.49095(8) 0.59843(11) 0.0189(2) Uani 1 1 d D . . . .
H6A H -0.159(2) 0.4451(9) 0.5670(17) 0.023 Uiso 1 1 d D U . . .
H6B H -0.168(2) 0.5268(10) 0.5426(17) 0.023 Uiso 1 1 d D U . . .
N1 N 0.26892(13) 0.50663(8) 0.93103(12) 0.0120(3) Uani 1 1 d . . . . .
N2 N 0.09220(12) 0.40047(8) 0.83520(12) 0.0131(3) Uani 1 1 d . . . . .
C1 C 0.36266(15) 0.55965(10) 0.97346(14) 0.0149(3) Uani 1 1 d . . . . .
H1 H 0.4119 0.5879 0.9185 0.018 Uiso 1 1 calc R U . . .
C2 C 0.39097(16) 0.57507(10) 1.09406(15) 0.0167(3) Uani 1 1 d . . . . .
H2 H 0.4591 0.6123 1.1216 0.020 Uiso 1 1 calc R U . . .
C3 C 0.31714(17) 0.53463(10) 1.17352(15) 0.0180(3) Uani 1 1 d . . . . .
H3 H 0.3337 0.5441 1.2568 0.022 Uiso 1 1 calc R U . . .
C4 C 0.21907(16) 0.48039(10) 1.13031(15) 0.0163(3) Uani 1 1 d . . . . .
H4 H 0.1672 0.4527 1.1836 0.020 Uiso 1 1 calc R U . . .
C5 C 0.19738(15) 0.46697(9) 1.00876(14) 0.0117(3) Uani 1 1 d . . . . .
C6 C 0.09644(14) 0.40838(9) 0.95412(14) 0.0120(3) Uani 1 1 d . . . . .
C7 C 0.01315(15) 0.36321(10) 1.02107(15) 0.0161(3) Uani 1 1 d . . . . .
H7 H 0.0158 0.3706 1.1049 0.019 Uiso 1 1 calc R U . . .
C8 C -0.07367(16) 0.30723(10) 0.96249(16) 0.0194(3) Uani 1 1 d . . . . .
H8 H -0.1307 0.2752 1.0061 0.023 Uiso 1 1 calc R U . . .
C9 C -0.07634(16) 0.29857(11) 0.84014(16) 0.0199(3) Uani 1 1 d . . . . .
H9 H -0.1345 0.2602 0.7985 0.024 Uiso 1 1 calc R U . . .
C10 C 0.00738(16) 0.34691(10) 0.77959(15) 0.0169(3) Uani 1 1 d . . . . .
H10 H 0.0045 0.3419 0.6954 0.020 Uiso 1 1 calc R U . . .
C11 C 0.33498(15) 0.62239(9) 0.61596(14) 0.0126(3) Uani 1 1 d . . . . .
C12 C 0.45154(15) 0.67450(9) 0.58378(14) 0.0122(3) Uani 1 1 d . . . . .
H12 H 0.4520 0.7263 0.6331 0.015 Uiso 1 1 calc R U . . .
C13 C 0.58338(15) 0.63174(10) 0.61511(14) 0.0127(3) Uani 1 1 d . . . . .
H13A H 0.5863 0.5793 0.5694 0.015 Uiso 1 1 calc R U . . .
H13B H 0.5927 0.6176 0.7010 0.015 Uiso 1 1 calc R U . . .
C14 C 0.69715(15) 0.68771(10) 0.58685(14) 0.0140(3) Uani 1 1 d . . . . .
H14A H 0.7809 0.6579 0.6061 0.017 Uiso 1 1 calc R U . . .
H14B H 0.6983 0.7384 0.6370 0.017 Uiso 1 1 calc R U . . .
C15 C 0.68444(15) 0.71279(10) 0.45458(14) 0.0135(3) Uani 1 1 d . . . . .
H15 H 0.7546 0.7546 0.4439 0.016 Uiso 1 1 calc R U . . .
C16 C 0.55306(15) 0.75589(10) 0.42259(15) 0.0163(3) Uani 1 1 d . . . . .
H16A H 0.5436 0.7685 0.3362 0.020 Uiso 1 1 calc R U . . .
H16B H 0.5517 0.8093 0.4664 0.020 Uiso 1 1 calc R U . . .
C17 C 0.43731(15) 0.70230(10) 0.45295(14) 0.0155(3) Uani 1 1 d . . . . .
H17A H 0.4311 0.6526 0.4009 0.019 Uiso 1 1 calc R U . . .
H17B H 0.3553 0.7345 0.4370 0.019 Uiso 1 1 calc R U . . .
C18 C 0.70683(15) 0.63963(9) 0.37276(14) 0.0126(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.0549(11) . ?
Zn1 O3 2.0888(11) 3_666 ?
Zn1 N1 2.0894(13) . ?
Zn1 O5 2.0945(11) . ?
Zn1 N2 2.1765(13) . ?
Zn1 O4 2.3105(12) 3_666 ?
Zn1 C18 2.5373(15) 3_666 ?
O1 C11 1.2652(19) . ?
O2 C11 1.2592(19) . ?
O3 C18 1.2814(19) . ?
O3 Zn1 2.0888(11) 3_666 ?
O4 C18 1.2465(19) . ?
O4 Zn1 2.3104(12) 3_666 ?
O5 H5A 0.839(14) . ?
O5 H5B 0.830(14) . ?
O6 H6A 0.820(14) . ?
O6 H6B 0.862(14) . ?
N1 C1 1.339(2) . ?
N1 C5 1.353(2) . ?
N2 C10 1.337(2) . ?
N2 C6 1.342(2) . ?
C1 C2 1.385(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.387(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.489(2) . ?
C6 C7 1.395(2) . ?
C7 C8 1.388(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.531(2) . ?
C12 C13 1.529(2) . ?
C12 C17 1.534(2) . ?
C12 H12 1.0000 . ?
C13 C14 1.530(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.537(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C18 1.524(2) . ?
C15 C16 1.528(2) . ?
C15 H15 1.0000 . ?
C16 C17 1.531(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 Zn1 2.5372(15) 3_666 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O3 98.63(5) . 3_666 ?
O1 Zn1 N1 94.04(5) . . ?
O3 Zn1 N1 156.85(5) 3_666 . ?
O1 Zn1 O5 91.65(5) . . ?
O3 Zn1 O5 96.37(4) 3_666 . ?
N1 Zn1 O5 102.57(5) . . ?
O1 Zn1 N2 170.58(5) . . ?
O3 Zn1 N2 90.56(5) 3_666 . ?
N1 Zn1 N2 76.61(5) . . ?
O5 Zn1 N2 89.35(5) . . ?
O1 Zn1 O4 94.17(4) . 3_666 ?
O3 Zn1 O4 59.55(4) 3_666 3_666 ?
N1 Zn1 O4 100.42(5) . 3_666 ?
O5 Zn1 O4 155.81(4) . 3_666 ?
N2 Zn1 O4 88.71(4) . 3_666 ?
O1 Zn1 C18 97.53(5) . 3_666 ?
O3 Zn1 C18 30.22(5) 3_666 3_666 ?
N1 Zn1 C18 128.85(5) . 3_666 ?
O5 Zn1 C18 126.55(5) . 3_666 ?
N2 Zn1 C18 89.37(5) . 3_666 ?
O4 Zn1 C18 29.33(5) 3_666 3_666 ?
C11 O1 Zn1 126.70(10) . . ?
C18 O3 Zn1 94.63(9) . 3_666 ?
C18 O4 Zn1 85.48(9) . 3_666 ?
Zn1 O5 H5A 110.3(14) . . ?
Zn1 O5 H5B 99.8(14) . . ?
H5A O5 H5B 111.3(17) . . ?
H6A O6 H6B 105.9(17) . . ?
C1 N1 C5 118.90(14) . . ?
C1 N1 Zn1 123.57(11) . . ?
C5 N1 Zn1 117.53(10) . . ?
C10 N2 C6 119.18(14) . . ?
C10 N2 Zn1 125.87(11) . . ?
C6 N2 Zn1 114.91(10) . . ?
N1 C1 C2 122.82(15) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 118.18(15) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C4 C3 C2 119.37(16) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C5 C4 C3 119.39(15) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N1 C5 C4 121.34(14) . . ?
N1 C5 C6 115.35(13) . . ?
C4 C5 C6 123.30(14) . . ?
N2 C6 C7 121.72(14) . . ?
N2 C6 C5 115.40(13) . . ?
C7 C6 C5 122.87(14) . . ?
C8 C7 C6 118.57(15) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C9 C8 C7 119.41(15) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 118.63(16) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
N2 C10 C9 122.46(16) . . ?
N2 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
O2 C11 O1 124.66(14) . . ?
O2 C11 C12 117.69(14) . . ?
O1 C11 C12 117.62(14) . . ?
C13 C12 C11 113.17(12) . . ?
C13 C12 C17 110.84(12) . . ?
C11 C12 C17 112.35(13) . . ?
C13 C12 H12 106.7 . . ?
C11 C12 H12 106.7 . . ?
C17 C12 H12 106.7 . . ?
C12 C13 C14 111.32(13) . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C13 C14 C15 110.99(12) . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C18 C15 C16 112.71(13) . . ?
C18 C15 C14 112.34(13) . . ?
C16 C15 C14 109.92(12) . . ?
C18 C15 H15 107.2 . . ?
C16 C15 H15 107.2 . . ?
C14 C15 H15 107.2 . . ?
C15 C16 C17 112.21(13) . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
C17 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C16 C17 C12 111.84(13) . . ?
C16 C17 H17A 109.2 . . ?
C12 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
C12 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
O4 C18 O3 120.34(14) . . ?
O4 C18 C15 121.95(14) . . ?
O3 C18 C15 117.64(14) . . ?
O4 C18 Zn1 65.20(8) . 3_666 ?
O3 C18 Zn1 55.14(8) . 3_666 ?
C15 C18 Zn1 172.09(11) . 3_666 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 0.8(2) . . . . ?
Zn1 N1 C1 C2 179.82(12) . . . . ?
N1 C1 C2 C3 -1.1(2) . . . . ?
C1 C2 C3 C4 0.3(2) . . . . ?
C2 C3 C4 C5 0.6(2) . . . . ?
C1 N1 C5 C4 0.2(2) . . . . ?
Zn1 N1 C5 C4 -178.87(12) . . . . ?
C1 N1 C5 C6 -179.26(13) . . . . ?
Zn1 N1 C5 C6 1.67(17) . . . . ?
C3 C4 C5 N1 -0.9(2) . . . . ?
C3 C4 C5 C6 178.52(14) . . . . ?
C10 N2 C6 C7 -1.1(2) . . . . ?
Zn1 N2 C6 C7 176.68(12) . . . . ?
C10 N2 C6 C5 177.71(13) . . . . ?
Zn1 N2 C6 C5 -4.52(16) . . . . ?
N1 C5 C6 N2 2.0(2) . . . . ?
C4 C5 C6 N2 -177.43(14) . . . . ?
N1 C5 C6 C7 -179.20(14) . . . . ?
C4 C5 C6 C7 1.4(2) . . . . ?
N2 C6 C7 C8 1.7(2) . . . . ?
C5 C6 C7 C8 -177.04(14) . . . . ?
C6 C7 C8 C9 -0.8(2) . . . . ?
C7 C8 C9 C10 -0.6(3) . . . . ?
C6 N2 C10 C9 -0.4(2) . . . . ?
Zn1 N2 C10 C9 -177.88(12) . . . . ?
C8 C9 C10 N2 1.2(3) . . . . ?
Zn1 O1 C11 O2 7.2(2) . . . . ?
Zn1 O1 C11 C12 -174.84(9) . . . . ?
O2 C11 C12 C13 -158.63(14) . . . . ?
O1 C11 C12 C13 23.30(19) . . . . ?
O2 C11 C12 C17 -32.17(19) . . . . ?
O1 C11 C12 C17 149.76(14) . . . . ?
C11 C12 C13 C14 -177.31(12) . . . . ?
C17 C12 C13 C14 55.42(17) . . . . ?
C12 C13 C14 C15 -57.67(16) . . . . ?
C13 C14 C15 C18 -69.49(16) . . . . ?
C13 C14 C15 C16 56.86(16) . . . . ?
C18 C15 C16 C17 70.82(17) . . . . ?
C14 C15 C16 C17 -55.33(17) . . . . ?
C15 C16 C17 C12 54.25(18) . . . . ?
C13 C12 C17 C16 -53.50(17) . . . . ?
C11 C12 C17 C16 178.79(12) . . . . ?
Zn1 O4 C18 O3 -0.64(13) 3_666 . . . ?
Zn1 O4 C18 C15 176.16(13) 3_666 . . . ?
Zn1 O3 C18 O4 0.71(15) 3_666 . . . ?
Zn1 O3 C18 C15 -176.23(11) 3_666 . . . ?
C16 C15 C18 O4 17.2(2) . . . . ?
C14 C15 C18 O4 142.04(14) . . . . ?
C16 C15 C18 O3 -165.91(13) . . . . ?
C14 C15 C18 O3 -41.07(18) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5A O6 0.839(14) 1.847(15) 2.6820(17) 173(2) .
O5 H5B O2 0.830(14) 1.865(14) 2.6605(16) 160.2(19) .
O6 H6A O2 0.820(14) 2.052(16) 2.8226(17) 156.4(19) 3_566
O6 H6B O3 0.862(14) 1.841(15) 2.6936(16) 169.8(19) 1_455

_refine_diff_density_max         0.415
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_mo_045GOI16_0m
_database_code_depnum_ccdc_archive 'CCDC 1907859'
loop_
_audit_author_name
_audit_author_address
'Diego Martinez Otero'
;Instituto de Quimica. UNAM. Centro Conjunto de Investigacion en Quimica Sustentable UAEM UNAM 
Mexico
;
_audit_update_record             
;
2019-04-04 deposited with the CCDC.	2020-05-18 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         'C36 H40 Co2 N4 O10, 2(H2 O)'
_chemical_formula_sum            'C36 H44 Co2 N4 O12'
_chemical_formula_weight         842.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   10.2385(4)
_cell_length_b                   16.0725(6)
_cell_length_c                   11.3029(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.7321(6)
_cell_angle_gamma                90
_cell_volume                     1850.69(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9880
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      27.51

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_F_000             876
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.415
_exptl_crystal_size_mid          0.339
_exptl_crystal_size_min          0.137
_exptl_absorpt_coefficient_mu    0.965
_shelx_estimated_absorpt_T_min   0.690
_shelx_estimated_absorpt_T_max   0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6520
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS 2014/5, Sheldrick'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec ImuS'
_diffrn_radiation_monochromator  mirrors
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20364
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.999
_diffrn_reflns_theta_max         27.506
_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             4253
_reflns_number_gt                3979
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0190P)²+1.5994P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4253
_refine_ls_number_parameters     256
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_ref         0.0618
_refine_ls_wR_factor_gt          0.0608
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.22609(2) 0.52204(2) 0.75134(2) 0.01199(6) Uani 1 1 d . . . . .
O1 O 0.35744(10) 0.43750(6) 0.69341(9) 0.0174(2) Uani 1 1 d . . . . .
O2 O 0.22162(10) 0.36328(7) 0.56684(10) 0.0190(2) Uani 1 1 d . . . . .
O3 O 0.80227(10) 0.41043(6) 0.41141(9) 0.0163(2) Uani 1 1 d . . . . .
O4 O 0.64786(10) 0.37034(6) 0.27561(9) 0.0164(2) Uani 1 1 d . . . . .
O5 O 0.06882(10) 0.44022(7) 0.70859(9) 0.0171(2) Uani 1 1 d D . . . .
H5A H 0.0054(15) 0.4675(10) 0.6746(16) 0.021 Uiso 1 1 d D U . . .
H5B H 0.1014(16) 0.4100(10) 0.6591(15) 0.021 Uiso 1 1 d D U . . .
O6 O -0.14886(11) 0.51113(8) 0.60136(10) 0.0213(2) Uani 1 1 d D . . . .
H6A H -0.1655(19) 0.4740(9) 0.5474(16) 0.026 Uiso 1 1 d D U . . .
H6B H -0.1595(19) 0.5568(9) 0.5660(16) 0.026 Uiso 1 1 d D U . . .
N1 N 0.26962(11) 0.49471(7) 0.93089(10) 0.0133(2) Uani 1 1 d . . . . .
N2 N 0.09498(11) 0.60116(7) 0.83475(10) 0.0144(2) Uani 1 1 d . . . . .
C1 C 0.36319(14) 0.44121(9) 0.97335(13) 0.0169(3) Uani 1 1 d . . . . .
H1 H 0.4130 0.4136 0.9187 0.020 Uiso 1 1 calc R U . . .
C2 C 0.39047(15) 0.42442(9) 1.09381(13) 0.0189(3) Uani 1 1 d . . . . .
H2 H 0.4582 0.3867 1.1213 0.023 Uiso 1 1 calc R U . . .
C3 C 0.31621(15) 0.46423(10) 1.17267(13) 0.0200(3) Uani 1 1 d . . . . .
H3 H 0.3323 0.4540 1.2556 0.024 Uiso 1 1 calc R U . . .
C4 C 0.21826(15) 0.51908(9) 1.12974(13) 0.0177(3) Uani 1 1 d . . . . .
H4 H 0.1661 0.5465 1.1828 0.021 Uiso 1 1 calc R U . . .
C5 C 0.19734(13) 0.53348(8) 1.00814(12) 0.0134(3) Uani 1 1 d . . . . .
C6 C 0.09723(13) 0.59246(8) 0.95343(12) 0.0133(3) Uani 1 1 d . . . . .
C7 C 0.01251(14) 0.63709(9) 1.01902(13) 0.0178(3) Uani 1 1 d . . . . .
H7 H 0.0136 0.6289 1.1024 0.021 Uiso 1 1 calc R U . . .
C8 C -0.07316(15) 0.69351(10) 0.96027(14) 0.0214(3) Uani 1 1 d . . . . .
H8 H -0.1309 0.7253 1.0031 0.026 Uiso 1 1 calc R U . . .
C9 C -0.07395(15) 0.70319(10) 0.83824(14) 0.0215(3) Uani 1 1 d . . . . .
H9 H -0.1313 0.7420 0.7964 0.026 Uiso 1 1 calc R U . . .
C10 C 0.01058(15) 0.65513(9) 0.77885(13) 0.0185(3) Uani 1 1 d . . . . .
H10 H 0.0086 0.6607 0.6950 0.022 Uiso 1 1 calc R U . . .
C11 C 0.33425(14) 0.38095(8) 0.61612(12) 0.0135(3) Uani 1 1 d . . . . .
C12 C 0.44971(13) 0.32827(8) 0.58349(12) 0.0135(3) Uani 1 1 d . . . . .
H12 H 0.4482 0.2756 0.6304 0.016 Uiso 1 1 calc R U . . .
C13 C 0.58343(13) 0.36864(9) 0.61738(12) 0.0138(3) Uani 1 1 d . . . . .
H13A H 0.5930 0.3813 0.7035 0.017 Uiso 1 1 calc R U . . .
H13B H 0.5887 0.4217 0.5736 0.017 Uiso 1 1 calc R U . . .
C14 C 0.69542(14) 0.31130(9) 0.58837(12) 0.0163(3) Uani 1 1 d . . . . .
H14A H 0.6947 0.2602 0.6372 0.020 Uiso 1 1 calc R U . . .
H14B H 0.7805 0.3398 0.6087 0.020 Uiso 1 1 calc R U . . .
C15 C 0.68188(14) 0.28752(9) 0.45596(13) 0.0154(3) Uani 1 1 d . . . . .
H15 H 0.7499 0.2442 0.4453 0.018 Uiso 1 1 calc R U . . .
C16 C 0.54821(15) 0.24773(9) 0.42107(14) 0.0195(3) Uani 1 1 d . . . . .
H16A H 0.5435 0.1938 0.4628 0.023 Uiso 1 1 calc R U . . .
H16B H 0.5387 0.2365 0.3345 0.023 Uiso 1 1 calc R U . . .
C17 C 0.43494(14) 0.30335(10) 0.45178(13) 0.0179(3) Uani 1 1 d . . . . .
H17A H 0.3509 0.2734 0.4334 0.022 Uiso 1 1 calc R U . . .
H17B H 0.4324 0.3541 0.4020 0.022 Uiso 1 1 calc R U . . .
C18 C 0.70944(13) 0.36064(8) 0.37662(12) 0.0133(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.0638(10) . ?
Co1 N1 2.0808(12) . ?
Co1 O5 2.0977(11) . ?
Co1 O3 2.1306(10) 3_666 ?
Co1 N2 2.1356(12) . ?
Co1 O4 2.1974(10) 3_666 ?
Co1 C18 2.5047(14) 3_666 ?
O1 C11 1.2665(17) . ?
O2 C11 1.2619(17) . ?
O3 C18 1.2742(17) . ?
O3 Co1 2.1306(10) 3_666 ?
O4 C18 1.2577(17) . ?
O4 Co1 2.1974(10) 3_666 ?
O5 H5A 0.843(14) . ?
O5 H5B 0.836(13) . ?
O6 H6A 0.859(14) . ?
O6 H6B 0.838(14) . ?
N1 C1 1.3400(18) . ?
N1 C5 1.3518(18) . ?
N2 C10 1.3377(19) . ?
N2 C6 1.3466(18) . ?
C1 C2 1.389(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.385(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.4849(19) . ?
C6 C7 1.3947(19) . ?
C7 C8 1.384(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.387(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.5289(19) . ?
C12 C13 1.5289(19) . ?
C12 C17 1.5344(19) . ?
C12 H12 1.0000 . ?
C13 C14 1.5318(19) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.537(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C18 1.5217(19) . ?
C15 C16 1.526(2) . ?
C15 H15 1.0000 . ?
C16 C17 1.531(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 Co1 2.5047(14) 3_666 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 N1 95.02(4) . . ?
O1 Co1 O5 91.36(4) . . ?
N1 Co1 O5 100.20(4) . . ?
O1 Co1 O3 95.65(4) . 3_666 ?
N1 Co1 O3 161.28(4) . 3_666 ?
O5 Co1 O3 94.89(4) . 3_666 ?
O1 Co1 N2 172.02(4) . . ?
N1 Co1 N2 77.17(5) . . ?
O5 Co1 N2 88.45(4) . . ?
O3 Co1 N2 92.31(4) 3_666 . ?
O1 Co1 O4 93.67(4) . 3_666 ?
N1 Co1 O4 103.28(4) . 3_666 ?
O5 Co1 O4 155.44(4) . 3_666 ?
O3 Co1 O4 60.70(4) 3_666 3_666 ?
N2 Co1 O4 89.78(4) . 3_666 ?
O1 Co1 C18 95.44(4) . 3_666 ?
N1 Co1 C18 132.76(5) . 3_666 ?
O5 Co1 C18 125.41(4) . 3_666 ?
O3 Co1 C18 30.57(4) 3_666 3_666 ?
N2 Co1 C18 91.16(4) . 3_666 ?
O4 Co1 C18 30.13(4) 3_666 3_666 ?
C11 O1 Co1 127.45(9) . . ?
C18 O3 Co1 91.17(8) . 3_666 ?
C18 O4 Co1 88.58(8) . 3_666 ?
Co1 O5 H5A 108.6(13) . . ?
Co1 O5 H5B 99.8(13) . . ?
H5A O5 H5B 109.7(16) . . ?
H6A O6 H6B 105.3(16) . . ?
C1 N1 C5 118.85(12) . . ?
C1 N1 Co1 124.09(10) . . ?
C5 N1 Co1 117.06(9) . . ?
C10 N2 C6 118.94(12) . . ?
C10 N2 Co1 125.62(10) . . ?
C6 N2 Co1 115.41(9) . . ?
N1 C1 C2 122.84(13) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 118.14(14) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C4 119.55(14) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 119.14(14) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 121.46(13) . . ?
N1 C5 C6 115.15(12) . . ?
C4 C5 C6 123.38(13) . . ?
N2 C6 C7 121.77(13) . . ?
N2 C6 C5 115.05(12) . . ?
C7 C6 C5 123.17(13) . . ?
C8 C7 C6 118.68(14) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C7 C8 C9 119.40(14) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C10 C9 C8 118.57(14) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
N2 C10 C9 122.61(14) . . ?
N2 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
O2 C11 O1 124.48(13) . . ?
O2 C11 C12 117.60(12) . . ?
O1 C11 C12 117.88(12) . . ?
C13 C12 C11 113.53(11) . . ?
C13 C12 C17 110.66(11) . . ?
C11 C12 C17 112.03(12) . . ?
C13 C12 H12 106.7 . . ?
C11 C12 H12 106.7 . . ?
C17 C12 H12 106.7 . . ?
C12 C13 C14 111.21(11) . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C13 C14 C15 111.18(11) . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C18 C15 C16 112.68(12) . . ?
C18 C15 C14 112.19(12) . . ?
C16 C15 C14 110.30(11) . . ?
C18 C15 H15 107.1 . . ?
C16 C15 H15 107.1 . . ?
C14 C15 H15 107.1 . . ?
C15 C16 C17 112.13(12) . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
C17 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C16 C17 C12 111.65(12) . . ?
C16 C17 H17A 109.3 . . ?
C12 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C12 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
O4 C18 O3 119.55(12) . . ?
O4 C18 C15 121.67(12) . . ?
O3 C18 C15 118.66(12) . . ?
O4 C18 Co1 61.29(7) . 3_666 ?
O3 C18 Co1 58.26(7) . 3_666 ?
C15 C18 Co1 175.40(10) . 3_666 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -0.8(2) . . . . ?
Co1 N1 C1 C2 179.73(11) . . . . ?
N1 C1 C2 C3 0.8(2) . . . . ?
C1 C2 C3 C4 -0.1(2) . . . . ?
C2 C3 C4 C5 -0.5(2) . . . . ?
C1 N1 C5 C4 0.1(2) . . . . ?
Co1 N1 C5 C4 179.62(11) . . . . ?
C1 N1 C5 C6 179.23(12) . . . . ?
Co1 N1 C5 C6 -1.26(15) . . . . ?
C3 C4 C5 N1 0.5(2) . . . . ?
C3 C4 C5 C6 -178.51(13) . . . . ?
C10 N2 C6 C7 1.1(2) . . . . ?
Co1 N2 C6 C7 -176.87(11) . . . . ?
C10 N2 C6 C5 -177.86(12) . . . . ?
Co1 N2 C6 C5 4.15(15) . . . . ?
N1 C5 C6 N2 -1.98(18) . . . . ?
C4 C5 C6 N2 177.13(13) . . . . ?
N1 C5 C6 C7 179.05(13) . . . . ?
C4 C5 C6 C7 -1.8(2) . . . . ?
N2 C6 C7 C8 -1.9(2) . . . . ?
C5 C6 C7 C8 176.96(13) . . . . ?
C6 C7 C8 C9 1.0(2) . . . . ?
C7 C8 C9 C10 0.7(2) . . . . ?
C6 N2 C10 C9 0.7(2) . . . . ?
Co1 N2 C10 C9 178.43(11) . . . . ?
C8 C9 C10 N2 -1.6(2) . . . . ?
Co1 O1 C11 O2 -5.3(2) . . . . ?
Co1 O1 C11 C12 177.09(9) . . . . ?
O2 C11 C12 C13 163.04(12) . . . . ?
O1 C11 C12 C13 -19.17(17) . . . . ?
O2 C11 C12 C17 36.79(17) . . . . ?
O1 C11 C12 C17 -145.42(13) . . . . ?
C11 C12 C13 C14 177.14(11) . . . . ?
C17 C12 C13 C14 -55.90(15) . . . . ?
C12 C13 C14 C15 57.15(15) . . . . ?
C13 C14 C15 C18 70.50(15) . . . . ?
C13 C14 C15 C16 -56.00(15) . . . . ?
C18 C15 C16 C17 -71.35(15) . . . . ?
C14 C15 C16 C17 54.88(16) . . . . ?
C15 C16 C17 C12 -54.67(16) . . . . ?
C13 C12 C17 C16 54.49(16) . . . . ?
C11 C12 C17 C16 -177.72(11) . . . . ?
Co1 O4 C18 O3 0.17(12) 3_666 . . . ?
Co1 O4 C18 C15 -175.93(11) 3_666 . . . ?
Co1 O3 C18 O4 -0.17(13) 3_666 . . . ?
Co1 O3 C18 C15 176.05(10) 3_666 . . . ?
C16 C15 C18 O4 -19.46(18) . . . . ?
C14 C15 C18 O4 -144.67(13) . . . . ?
C16 C15 C18 O3 164.41(12) . . . . ?
C14 C15 C18 O3 39.20(17) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5A O6 0.843(14) 1.847(14) 2.6824(16) 170.6(18) .
O5 H5B O2 0.836(13) 1.849(14) 2.6542(15) 161.1(18) .
O6 H6A O3 0.859(14) 1.847(15) 2.6953(15) 169.1(18) 1_455
O6 H6B O2 0.838(14) 2.029(16) 2.8216(16) 157.5(17) 3_566

_refine_diff_density_max         0.389
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.051

