# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_p
_database_code_depnum_ccdc_archive 'CCDC 1834332'
_audit_update_record             
;
2018-04-03 deposited with the CCDC.
2018-07-30 downloaded from the CCDC.
;
_audit_creation_date             2018-03-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C30 H32 Co N4 O7, H2 O'
_chemical_formula_sum            'C30 H34 Co N4 O8'
_chemical_formula_weight         637.54
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
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                   7.3720(15)
_cell_length_b                   14.623(3)
_cell_length_c                   28.356(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3056.8(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7849
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.57
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            20574
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.316
_diffrn_reflns_theta_min         2.001
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.763
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                7042
_reflns_number_total             7530
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 
;
 Flack x determined using 2549 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         7530
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0511P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1096
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Riding coordinates:
 O6(H6), O7(H7A,H7B), O8(H8A), O8(H8B)
2.b Ternary CH refined with riding coordinates:
 C7(H7), C22(H22)
2.c Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C9(H9A,H9B), C21(H21A,H21B), C24(H24A,H24B)
2.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C11(H11), C12(H12), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C20(H20), C26(H26), C27(H27), C29(H29), C30(H30)
2.e Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.88374(6) 0.77331(3) 0.84948(2) 0.02340(12) Uani 1 1 d . . . . .
C1 C 0.8882(6) 0.4237(3) 0.69793(13) 0.0398(9) Uani 1 1 d . . . . .
H1 H 0.7951 0.3950 0.6815 0.048 Uiso 1 1 calc R . . . .
C2 C 0.8571(6) 0.5097(3) 0.71539(13) 0.0397(9) Uani 1 1 d . . . . .
H2 H 0.7478 0.5390 0.7090 0.048 Uiso 1 1 calc R . . . .
C3 C 0.9877(5) 0.5532(2) 0.74249(12) 0.0300(8) Uani 1 1 d . . . . .
C4 C 1.1472(6) 0.5062(3) 0.74975(15) 0.0444(10) Uani 1 1 d . . . . .
H4 H 1.2384 0.5317 0.7682 0.053 Uiso 1 1 calc R . . . .
C5 C 1.1713(5) 0.4206(3) 0.72947(15) 0.0425(10) Uani 1 1 d . . . . .
H5 H 1.2811 0.3908 0.7344 0.051 Uiso 1 1 calc R . . . .
C6 C 0.9570(5) 0.6467(2) 0.76372(13) 0.0321(8) Uani 1 1 d . . . . .
H6A H 1.0725 0.6782 0.7660 0.039 Uiso 1 1 calc R . . . .
H6B H 0.8798 0.6820 0.7428 0.039 Uiso 1 1 calc R . . . .
C7 C 0.6791(5) 0.6147(2) 0.81031(13) 0.0302(7) Uani 1 1 d . . . . .
H7 H 0.6583 0.5807 0.7810 0.036 Uiso 1 1 calc R . . . .
C8 C 0.5549(5) 0.6991(2) 0.81018(12) 0.0298(8) Uani 1 1 d . . . . .
C9 C 0.6272(6) 0.5527(2) 0.85170(14) 0.0412(9) Uani 1 1 d . . . . .
H9A H 0.6384 0.5867 0.8809 0.049 Uiso 1 1 calc R . . . .
H9B H 0.5016 0.5341 0.8484 0.049 Uiso 1 1 calc R . . . .
C10 C 0.7465(6) 0.4683(2) 0.85413(15) 0.0400(9) Uani 1 1 d . . . . .
C11 C 0.8936(8) 0.4638(3) 0.88370(16) 0.0523(11) Uani 1 1 d . . . . .
H11 H 0.9152 0.5117 0.9046 0.063 Uiso 1 1 calc R . . . .
C12 C 1.0113(8) 0.3893(3) 0.88322(17) 0.0596(13) Uani 1 1 d . . . . .
H12 H 1.1113 0.3883 0.9032 0.072 Uiso 1 1 calc R . . . .
C13 C 0.9793(7) 0.3168(3) 0.85305(17) 0.0560(12) Uani 1 1 d . . . . .
C14 C 0.8300(8) 0.3197(3) 0.82437(18) 0.0588(13) Uani 1 1 d . . . . .
H14 H 0.8063 0.2709 0.8042 0.071 Uiso 1 1 calc R . . . .
C15 C 0.7146(7) 0.3936(3) 0.82486(17) 0.0520(11) Uani 1 1 d . . . . .
H15 H 0.6134 0.3936 0.8053 0.062 Uiso 1 1 calc R . . . .
C16 C 0.9137(7) 1.1562(3) 0.96647(18) 0.0578(13) Uani 1 1 d . . . . .
H16 H 0.8750 1.2117 0.9541 0.069 Uiso 1 1 calc R . . . .
C17 C 0.9451(6) 1.0851(3) 0.93581(16) 0.0466(11) Uani 1 1 d . . . . .
H17 H 0.9304 1.0933 0.9035 0.056 Uiso 1 1 calc R . . . .
C18 C 0.9991(5) 1.0012(2) 0.95367(14) 0.0323(8) Uani 1 1 d . . . . .
C19 C 1.0213(6) 0.9938(3) 1.00196(15) 0.0416(9) Uani 1 1 d . . . . .
H19 H 1.0572 0.9388 1.0155 0.050 Uiso 1 1 calc R . . . .
C20 C 0.9893(8) 1.0693(3) 1.02954(17) 0.0541(12) Uani 1 1 d . . . . .
H20 H 1.0063 1.0638 1.0619 0.065 Uiso 1 1 calc R . . . .
C21 C 1.0266(5) 0.9204(2) 0.92155(13) 0.0325(8) Uani 1 1 d . . . . .
H21A H 1.1067 0.9381 0.8960 0.039 Uiso 1 1 calc R . . . .
H21B H 1.0855 0.8718 0.9391 0.039 Uiso 1 1 calc R . . . .
C22 C 0.7338(4) 0.8485(2) 0.93913(12) 0.0254(7) Uani 1 1 d . . . . .
H22 H 0.7621 0.8810 0.9685 0.031 Uiso 1 1 calc R . . . .
C23 C 0.7701(5) 0.7463(2) 0.94684(12) 0.0275(7) Uani 1 1 d . . . . .
C24 C 0.5325(5) 0.8645(2) 0.92743(14) 0.0320(8) Uani 1 1 d . . . . .
H24A H 0.5031 0.8347 0.8978 0.038 Uiso 1 1 calc R . . . .
H24B H 0.4576 0.8377 0.9519 0.038 Uiso 1 1 calc R . . . .
C25 C 0.4921(5) 0.9657(2) 0.92363(14) 0.0331(8) Uani 1 1 d . . . . .
C26 C 0.4843(6) 1.0087(3) 0.88040(15) 0.0412(9) Uani 1 1 d . . . . .
H26 H 0.5005 0.9744 0.8531 0.049 Uiso 1 1 calc R . . . .
C27 C 0.4527(7) 1.1024(3) 0.87661(16) 0.0494(11) Uani 1 1 d . . . . .
H27 H 0.4510 1.1308 0.8473 0.059 Uiso 1 1 calc R . . . .
C28 C 0.4234(6) 1.1529(3) 0.91789(17) 0.0462(11) Uani 1 1 d . . . . .
C29 C 0.4355(6) 1.1112(3) 0.96090(16) 0.0462(11) Uani 1 1 d . . . . .
H29 H 0.4201 1.1454 0.9883 0.055 Uiso 1 1 calc R . . . .
C30 C 0.4704(6) 1.0184(3) 0.96392(15) 0.0408(9) Uani 1 1 d . . . . .
H30 H 0.4794 0.9909 0.9934 0.049 Uiso 1 1 calc R . . . .
N1 N 1.0455(4) 0.3787(2) 0.70323(10) 0.0310(6) Uani 1 1 d . . . . .
N2 N 0.8715(4) 0.64311(18) 0.81150(9) 0.0268(6) Uani 1 1 d . . . . .
N3 N 0.9355(6) 1.1498(2) 1.01287(15) 0.0547(10) Uani 1 1 d . . . . .
N4 N 0.8532(4) 0.88485(18) 0.90122(9) 0.0239(6) Uani 1 1 d . . . . .
O1 O 0.6215(3) 0.77423(15) 0.82429(8) 0.0318(5) Uani 1 1 d . . . . .
O2 O 0.3953(4) 0.68704(19) 0.79770(11) 0.0468(7) Uani 1 1 d . . . . .
O3 O 1.0910(6) 0.2428(2) 0.85050(14) 0.0786(12) Uani 1 1 d . . . . .
H3 H 1.1730 0.2483 0.8698 0.118 Uiso 1 1 calc GR . . . .
O4 O 0.8352(4) 0.70208(15) 0.91204(9) 0.0340(6) Uani 1 1 d . . . . .
O5 O 0.7343(4) 0.71347(17) 0.98575(10) 0.0449(7) Uani 1 1 d . . . . .
O6 O 0.3849(5) 1.24416(18) 0.91229(13) 0.0670(10) Uani 1 1 d . . . . .
H6 H 0.4109 1.2717 0.9366 0.101 Uiso 1 1 d R . . . .
O7 O 1.1623(3) 0.75387(17) 0.86066(9) 0.0366(6) Uani 1 1 d . . . . .
H7A H 1.1778 0.7243 0.8862 0.044 Uiso 1 1 d R . . . .
H7B H 1.2086 0.7240 0.8379 0.044 Uiso 1 1 d R . . . .
O8 O 1.1960(6) 0.6612(2) 0.94190(11) 0.0702(11) Uani 1 1 d . . . . .
H8A H 1.2034 0.6062 0.9514 0.084 Uiso 1 1 d R . . . .
H8B H 1.2150 0.6985 0.9643 0.084 Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.210(3) 3_756 ?
Co1 N2 2.189(3) . ?
Co1 N4 2.205(3) . ?
Co1 O1 2.061(2) . ?
Co1 O4 2.088(3) . ?
Co1 O7 2.097(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.371(5) . ?
C1 N1 1.342(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.386(5) . ?
C3 C4 1.378(6) . ?
C3 C6 1.512(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(5) . ?
C5 H5 0.9300 . ?
C5 N1 1.338(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 N2 1.495(4) . ?
C7 H7 0.9800 . ?
C7 C8 1.537(5) . ?
C7 C9 1.531(5) . ?
C7 N2 1.479(5) . ?
C8 O1 1.268(4) . ?
C8 O2 1.241(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.517(5) . ?
C10 C11 1.372(6) . ?
C10 C15 1.392(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.393(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.382(6) . ?
C13 C14 1.369(7) . ?
C13 O3 1.362(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.375(6) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.374(6) . ?
C16 N3 1.329(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.386(5) . ?
C18 C19 1.383(6) . ?
C18 C21 1.505(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.374(6) . ?
C20 H20 0.9300 . ?
C20 N3 1.329(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 N4 1.496(4) . ?
C22 H22 0.9800 . ?
C22 C23 1.535(4) . ?
C22 C24 1.538(5) . ?
C22 N4 1.487(4) . ?
C23 O4 1.274(4) . ?
C23 O5 1.232(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.512(5) . ?
C25 C26 1.379(6) . ?
C25 C30 1.387(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.394(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.401(6) . ?
C28 C29 1.366(6) . ?
C28 O6 1.373(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.385(6) . ?
C30 H30 0.9300 . ?
N1 Co1 2.210(3) 3_746 ?
O3 H3 0.8200 . ?
O6 H6 0.8200 . ?
O7 H7A 0.8502 . ?
O7 H7B 0.8500 . ?
O8 H8A 0.8499 . ?
O8 H8B 0.8501 . ?

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
N2 Co1 N1 106.47(11) . 3_756 ?
N2 Co1 N4 165.08(10) . . ?
N4 Co1 N1 87.61(11) . 3_756 ?
O1 Co1 N1 89.00(10) . 3_756 ?
O1 Co1 N2 78.27(10) . . ?
O1 Co1 N4 97.47(10) . . ?
O1 Co1 O4 97.88(10) . . ?
O1 Co1 O7 166.34(10) . . ?
O4 Co1 N1 164.40(10) . 3_756 ?
O4 Co1 N2 88.69(10) . . ?
O4 Co1 N4 77.66(10) . . ?
O4 Co1 O7 88.38(10) . . ?
O7 Co1 N1 88.02(11) . 3_756 ?
O7 Co1 N2 89.81(10) . . ?
O7 Co1 N4 95.72(10) . . ?
C2 C1 H1 118.2 . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.6(4) . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.3(4) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C6 122.1(3) . . ?
C4 C3 C2 116.5(3) . . ?
C4 C3 C6 121.3(3) . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 118.2 . . ?
N1 C5 C4 123.6(4) . . ?
N1 C5 H5 118.2 . . ?
C3 C6 H6A 109.0 . . ?
C3 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
N2 C6 C3 113.1(3) . . ?
N2 C6 H6A 109.0 . . ?
N2 C6 H6B 109.0 . . ?
C8 C7 H7 108.1 . . ?
C9 C7 H7 108.1 . . ?
C9 C7 C8 109.2(3) . . ?
N2 C7 H7 108.1 . . ?
N2 C7 C8 110.2(3) . . ?
N2 C7 C9 112.9(3) . . ?
O1 C8 C7 117.7(3) . . ?
O2 C8 C7 116.8(3) . . ?
O2 C8 O1 125.4(3) . . ?
C7 C9 H9A 109.3 . . ?
C7 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 C7 111.8(3) . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C11 C10 C9 121.6(4) . . ?
C11 C10 C15 117.4(4) . . ?
C15 C10 C9 120.9(4) . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.6(4) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(5) . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 118.8(4) . . ?
O3 C13 C12 122.6(5) . . ?
O3 C13 C14 118.6(4) . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.0(4) . . ?
C15 C14 H14 119.5 . . ?
C10 C15 H15 119.4 . . ?
C14 C15 C10 121.2(5) . . ?
C14 C15 H15 119.4 . . ?
C17 C16 H16 118.2 . . ?
N3 C16 H16 118.2 . . ?
N3 C16 C17 123.6(4) . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.1(4) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 C21 120.8(4) . . ?
C19 C18 C17 117.7(4) . . ?
C19 C18 C21 121.5(3) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 C18 118.7(4) . . ?
C20 C19 H19 120.6 . . ?
C19 C20 H20 117.9 . . ?
N3 C20 C19 124.1(4) . . ?
N3 C20 H20 117.9 . . ?
C18 C21 H21A 109.0 . . ?
C18 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
N4 C21 C18 113.0(3) . . ?
N4 C21 H21A 109.0 . . ?
N4 C21 H21B 109.0 . . ?
C23 C22 H22 108.3 . . ?
C23 C22 C24 110.3(3) . . ?
C24 C22 H22 108.3 . . ?
N4 C22 H22 108.3 . . ?
N4 C22 C23 110.3(3) . . ?
N4 C22 C24 111.2(3) . . ?
O4 C23 C22 116.7(3) . . ?
O5 C23 C22 118.0(3) . . ?
O5 C23 O4 125.2(3) . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C25 C24 C22 110.7(3) . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C26 C25 C24 121.2(3) . . ?
C26 C25 C30 118.2(3) . . ?
C30 C25 C24 120.5(4) . . ?
C25 C26 H26 119.2 . . ?
C25 C26 C27 121.6(4) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 H27 120.7 . . ?
C26 C27 C28 118.6(4) . . ?
C28 C27 H27 120.7 . . ?
C29 C28 C27 120.1(4) . . ?
C29 C28 O6 123.4(4) . . ?
O6 C28 C27 116.6(4) . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.3(4) . . ?
C30 C29 H29 119.8 . . ?
C25 C30 H30 119.5 . . ?
C29 C30 C25 121.0(4) . . ?
C29 C30 H30 119.5 . . ?
C1 N1 Co1 118.1(2) . 3_746 ?
C5 N1 Co1 122.1(2) . 3_746 ?
C5 N1 C1 115.9(3) . . ?
C6 N2 Co1 113.4(2) . . ?
C7 N2 Co1 107.17(19) . . ?
C7 N2 C6 113.2(3) . . ?
C16 N3 C20 116.8(4) . . ?
C21 N4 Co1 115.2(2) . . ?
C22 N4 Co1 106.09(18) . . ?
C22 N4 C21 110.6(3) . . ?
C8 O1 Co1 117.8(2) . . ?
C13 O3 H3 109.5 . . ?
C23 O4 Co1 118.0(2) . . ?
C28 O6 H6 109.4 . . ?
Co1 O7 H7A 109.2 . . ?
Co1 O7 H7B 110.4 . . ?
H7A O7 H7B 109.2 . . ?
H8A O8 H8B 111.0 . . ?

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
O3 H3 O6 0.82 1.97 2.786(5) 171.4 1_645
O6 H6 N3 0.82 1.85 2.654(5) 168.6 4_477
O7 H7A O8 0.85 1.84 2.684(4) 176.4 .
O7 H7B O2 0.85 1.87 2.663(4) 155.2 1_655
O8 H8B O5 0.85 1.92 2.765(4) 174.5 4_567

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
C1 C2 C3 C4 1.1(6) . . . . ?
C1 C2 C3 C6 -178.1(4) . . . . ?
C2 C1 N1 Co1 -154.5(3) . . . 3_746 ?
C2 C1 N1 C5 3.8(6) . . . . ?
C2 C3 C4 C5 1.3(6) . . . . ?
C2 C3 C6 N2 88.9(4) . . . . ?
C3 C4 C5 N1 -1.2(7) . . . . ?
C3 C6 N2 Co1 166.6(2) . . . . ?
C3 C6 N2 C7 -71.1(4) . . . . ?
C4 C3 C6 N2 -90.2(4) . . . . ?
C4 C5 N1 Co1 156.1(3) . . . 3_746 ?
C4 C5 N1 C1 -1.3(6) . . . . ?
C6 C3 C4 C5 -179.6(4) . . . . ?
C7 C8 O1 Co1 -3.5(4) . . . . ?
C7 C9 C10 C11 97.6(5) . . . . ?
C7 C9 C10 C15 -79.8(5) . . . . ?
C8 C7 C9 C10 -179.4(3) . . . . ?
C8 C7 N2 Co1 30.2(3) . . . . ?
C8 C7 N2 C6 -95.6(3) . . . . ?
C9 C7 C8 O1 104.9(4) . . . . ?
C9 C7 C8 O2 -72.7(4) . . . . ?
C9 C7 N2 Co1 -92.2(3) . . . . ?
C9 C7 N2 C6 142.0(3) . . . . ?
C9 C10 C11 C12 -174.8(4) . . . . ?
C9 C10 C15 C14 175.1(4) . . . . ?
C10 C11 C12 C13 -1.2(8) . . . . ?
C11 C10 C15 C14 -2.4(7) . . . . ?
C11 C12 C13 C14 -0.6(8) . . . . ?
C11 C12 C13 O3 179.0(5) . . . . ?
C12 C13 C14 C15 0.9(8) . . . . ?
C13 C14 C15 C10 0.7(8) . . . . ?
C15 C10 C11 C12 2.6(7) . . . . ?
C16 C17 C18 C19 -1.0(6) . . . . ?
C16 C17 C18 C21 177.2(4) . . . . ?
C17 C16 N3 C20 -0.6(8) . . . . ?
C17 C18 C19 C20 0.0(6) . . . . ?
C17 C18 C21 N4 -69.4(5) . . . . ?
C18 C19 C20 N3 0.9(8) . . . . ?
C18 C21 N4 Co1 175.5(2) . . . . ?
C18 C21 N4 C22 -64.2(4) . . . . ?
C19 C18 C21 N4 108.7(4) . . . . ?
C19 C20 N3 C16 -0.6(8) . . . . ?
C21 C18 C19 C20 -178.2(4) . . . . ?
C22 C23 O4 Co1 -0.1(4) . . . . ?
C22 C24 C25 C26 98.5(4) . . . . ?
C22 C24 C25 C30 -78.5(4) . . . . ?
C23 C22 C24 C25 175.4(3) . . . . ?
C23 C22 N4 Co1 34.8(3) . . . . ?
C23 C22 N4 C21 -90.8(3) . . . . ?
C24 C22 C23 O4 98.1(4) . . . . ?
C24 C22 C23 O5 -81.9(4) . . . . ?
C24 C22 N4 Co1 -87.9(3) . . . . ?
C24 C22 N4 C21 146.5(3) . . . . ?
C24 C25 C26 C27 -178.0(4) . . . . ?
C24 C25 C30 C29 179.2(4) . . . . ?
C25 C26 C27 C28 -1.8(7) . . . . ?
C26 C25 C30 C29 2.2(6) . . . . ?
C26 C27 C28 C29 3.4(7) . . . . ?
C26 C27 C28 O6 -177.2(4) . . . . ?
C27 C28 C29 C30 -2.3(7) . . . . ?
C28 C29 C30 C25 -0.6(7) . . . . ?
C30 C25 C26 C27 -1.0(6) . . . . ?
N1 C1 C2 C3 -3.8(6) . . . . ?
N2 C7 C8 O1 -19.6(4) . . . . ?
N2 C7 C8 O2 162.8(3) . . . . ?
N2 C7 C9 C10 -56.5(4) . . . . ?
N3 C16 C17 C18 1.4(8) . . . . ?
N4 C22 C23 O4 -25.1(4) . . . . ?
N4 C22 C23 O5 154.9(3) . . . . ?
N4 C22 C24 C25 -61.8(4) . . . . ?
O2 C8 O1 Co1 173.9(3) . . . . ?
O3 C13 C14 C15 -178.7(5) . . . . ?
O5 C23 O4 Co1 179.9(3) . . . . ?
O6 C28 C29 C30 178.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
