# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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 
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data_gs32
_database_code_depnum_ccdc_archive 'CCDC 1573809'
_audit_update_record             
;
2017-09-11 deposited with the CCDC.
2017-10-30 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         'C120 H80 Co3 N20 O2 S6, 2(C3 H7 N O)'
_chemical_formula_sum            'C126 H94 Co3 N22 O4 S6'
_chemical_formula_weight         2349.38

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'
S S 0.1246 0.1234 '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'
O O 0.0106 0.0060 '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                   11.7272(3)
_cell_length_b                   14.5220(4)
_cell_length_c                   16.3087(4)
_cell_angle_alpha                89.9060(10)
_cell_angle_beta                 77.4940(10)
_cell_angle_gamma                81.5150(10)
_cell_volume                     2680.51(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    11248
_cell_measurement_theta_min      1.28
_cell_measurement_theta_max      28.6

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_F_000             1213
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.645
_shelx_estimated_absorpt_T_min   0.861
_shelx_estimated_absorpt_T_max   0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS micro-focus'
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '1 deg. φ and ω scans'
_diffrn_detector_area_resol_mean 1.75
_diffrn_reflns_number            50493
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.280
_diffrn_reflns_theta_max         28.644
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13681
_reflns_number_gt                11248
_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.

 The DMF crystallization solvent species are partly disordered.
 The thiophene residues also reveal partial disorder.
;

_computing_data_collection       'Apex2, Bruker-AXS'
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0682P)²+3.5019P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13681
_refine_ls_number_parameters     783
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.1322
_refine_ls_wR_factor_gt          0.1227
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.005

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.0000 1.0000 0.00839(8) Uani 1 2 d S . P . .
Co2 Co 0.89419(2) 0.43656(2) 0.64079(2) 0.00993(7) Uani 1 1 d . . . . .
N1 N 0.45329(14) 0.04751(11) 0.89455(10) 0.0103(3) Uani 1 1 d . . . . .
N2 N 0.78626(15) 0.54978(11) 0.62614(10) 0.0116(3) Uani 1 1 d . . . . .
N3 N 0.63312(15) 0.07144(12) 0.97713(10) 0.0114(3) Uani 1 1 d . . . . .
N4 N 0.91117(15) 0.39926(12) 0.52196(10) 0.0117(3) Uani 1 1 d . . . . .
N5 N 1.00554(15) 0.32482(12) 0.65513(11) 0.0134(3) Uani 1 1 d . . . . .
N6 N 0.90127(15) 0.48404(12) 0.75238(10) 0.0124(3) Uani 1 1 d . . . . .
N7 N 0.60792(15) 0.87501(12) 0.91907(11) 0.0135(3) Uani 1 1 d . . . . .
N8 N 0.75188(15) 0.35912(12) 0.69236(11) 0.0126(3) Uani 1 1 d . . . . .
N9 N 1.2366(2) 0.00876(15) 0.36772(15) 0.0337(5) Uani 1 1 d . . . . .
C1 C 0.64281(17) 0.22379(14) 0.78972(12) 0.0121(4) Uani 1 1 d . . . . .
C2 C 0.36593(18) 0.02141(14) 0.85968(12) 0.0124(4) Uani 1 1 d . . . . .
C3 C 0.76209(18) 0.51892(14) 0.48328(13) 0.0136(4) Uani 1 1 d . . . . .
C4 C 0.63029(18) 0.31564(14) 0.82020(12) 0.0136(4) Uani 1 1 d . . . . .
H4 H 0.5838 0.3337 0.8746 0.016 Uiso 1 1 calc R U . . .
C5 C 0.70260(19) 0.20379(14) 0.70686(13) 0.0146(4) Uani 1 1 d . . . . .
H5 H 0.7072 0.1439 0.6818 0.018 Uiso 1 1 calc R U . . .
C6 C 0.98627(18) 0.32531(14) 0.47751(12) 0.0132(4) Uani 1 1 d . . . . .
C7 C 0.85272(18) 0.57043(14) 0.78872(13) 0.0138(4) Uani 1 1 d . . . . .
C8 C 0.60145(17) 0.15027(14) 0.84803(12) 0.0119(4) Uani 1 1 d . . . . .
C9 C 0.72994(18) 0.56663(14) 0.56072(13) 0.0137(4) Uani 1 1 d . . . . .
C10 C 0.28383(19) -0.03392(15) 0.89789(13) 0.0154(4) Uani 1 1 d . . . . .
C11 C 0.36716(19) 0.06285(14) 0.77923(13) 0.0145(4) Uani 1 1 d . . . . .
H11 H 0.3169 0.0539 0.7423 0.017 Uiso 1 1 calc R U . . .
C12 C 0.73479(18) 0.62013(14) 0.68491(13) 0.0132(4) Uani 1 1 d . . . . .
C13 C 0.68634(18) 0.37979(14) 0.77017(12) 0.0132(4) Uani 1 1 d . . . . .
H13 H 0.6781 0.4416 0.7920 0.016 Uiso 1 1 calc R U . . .
C14 C 0.50714(17) 0.10706(13) 0.83809(12) 0.0112(4) Uani 1 1 d . . . . .
C15 C 0.98099(19) 0.32800(15) 0.38993(13) 0.0154(4) Uani 1 1 d . . . . .
H15 H 1.0265 0.2863 0.3462 0.019 Uiso 1 1 calc R U . . .
C16 C 0.6484(2) 0.70924(15) 0.89535(13) 0.0172(4) Uani 1 1 d . . . . .
H16 H 0.6390 0.6493 0.9167 0.021 Uiso 1 1 calc R U . . .
C17 C 1.04951(18) 0.25332(14) 0.51287(13) 0.0137(4) Uani 1 1 d . . . . .
C18 C 0.66217(18) 0.13031(14) 0.91218(12) 0.0131(4) Uani 1 1 d . . . . .
C19 C 1.05098(19) 0.25167(14) 0.59804(13) 0.0154(4) Uani 1 1 d . . . . .
C20 C 0.71534(18) 0.07540(15) 1.02516(13) 0.0157(4) Uani 1 1 d . . . . .
C21 C 0.45354(19) 0.11693(14) 0.76628(12) 0.0148(4) Uani 1 1 d . . . . .
H21 H 0.4748 0.1542 0.7191 0.018 Uiso 1 1 calc R U . . .
C22 C 0.85410(18) 0.44441(14) 0.46469(12) 0.0127(4) Uani 1 1 d . . . . .
C23 C 0.89866(19) 0.40145(15) 0.38199(13) 0.0155(4) Uani 1 1 d . . . . .
H23 H 0.8749 0.4209 0.3318 0.019 Uiso 1 1 calc R U . . .
C24 C 0.76942(18) 0.63395(14) 0.75979(13) 0.0130(4) Uani 1 1 d . . . . .
C25 C 1.02828(19) 0.29199(15) 0.73051(13) 0.0168(4) Uani 1 1 d . . . . .
C26 C 1.0124(2) 0.34697(15) 0.80320(13) 0.0174(4) Uani 1 1 d . . . . .
C27 C 0.67030(19) 0.88400(14) 0.84073(13) 0.0153(4) Uani 1 1 d . . . . .
H27 H 0.6783 0.9449 0.8212 0.018 Uiso 1 1 calc R U . . .
C28 C 0.72370(19) 0.80812(15) 0.78697(13) 0.0163(4) Uani 1 1 d . . . . .
H28 H 0.7671 0.8177 0.7321 0.020 Uiso 1 1 calc R U . . .
C29 C 0.63742(19) 0.64535(15) 0.58089(14) 0.0177(4) Uani 1 1 d . . . . .
H29 H 0.5842 0.6692 0.5469 0.021 Uiso 1 1 calc R U . . .
C30 C 0.5983(2) 0.78816(15) 0.94450(13) 0.0169(4) Uani 1 1 d . . . . .
H30 H 0.5542 0.7805 0.9996 0.020 Uiso 1 1 calc R U . . .
C31 C 0.8903(2) 0.58356(16) 0.86522(14) 0.0188(4) Uani 1 1 d . . . . .
H31 H 0.8719 0.6384 0.9001 0.023 Uiso 1 1 calc R U . . .
C32 C 0.71325(18) 0.71810(14) 0.81398(12) 0.0134(4) Uani 1 1 d . . . . .
C33 C 0.96120(18) 0.44038(15) 0.80881(13) 0.0151(4) Uani 1 1 d . . . . .
C34 C 0.75541(19) 0.27292(15) 0.66148(13) 0.0150(4) Uani 1 1 d . . . . .
H34 H 0.7966 0.2584 0.6051 0.018 Uiso 1 1 calc R U . . .
C35 C 1.0964(2) 0.17100(16) 0.63908(14) 0.0217(5) Uani 1 1 d . . . . .
H35 H 1.1312 0.1119 0.6134 0.026 Uiso 1 1 calc R U . . .
C36 C 0.7670(2) 0.16832(17) 0.91785(15) 0.0210(5) Uani 1 1 d . . . . .
H36 H 0.8055 0.2095 0.8799 0.025 Uiso 1 1 calc R U . . .
C37 C 0.69420(19) 0.54783(15) 0.41786(13) 0.0172(4) Uani 1 1 d . . . A 1
C38 C 0.64095(19) 0.67874(15) 0.65746(14) 0.0178(4) Uani 1 1 d . . . . .
H38 H 0.5910 0.7309 0.6874 0.021 Uiso 1 1 calc R U . . .
C39 C 1.0801(2) 0.19540(16) 0.72135(14) 0.0226(5) Uani 1 1 d . . . . .
H39 H 1.0991 0.1563 0.7647 0.027 Uiso 1 1 calc R U . . .
C40 C 1.0565(2) 0.11320(16) 0.41998(14) 0.0224(5) Uani 1 1 d . . . . .
H40 H 0.9740 0.1282 0.4232 0.027 Uiso 1 1 calc R U . . .
C41 C 0.9570(2) 0.50289(16) 0.87819(14) 0.0205(4) Uani 1 1 d . . . . .
H41 H 0.9939 0.4900 0.9242 0.025 Uiso 1 1 calc R U . . .
C42 C 1.1146(2) 0.16996(14) 0.46033(13) 0.0167(4) Uani 1 1 d . . . . .
C43 C 0.7999(2) 0.13402(18) 0.98744(15) 0.0241(5) Uani 1 1 d . . . . .
H43 H 0.8664 0.1462 1.0078 0.029 Uiso 1 1 calc R U . . .
C44 C 1.1209(3) 0.03430(17) 0.37504(16) 0.0288(5) Uani 1 1 d . . . . .
H44 H 1.0800 -0.0037 0.3479 0.035 Uiso 1 1 calc R U . . .
C45 C 0.1873(2) -0.05060(18) 0.85630(14) 0.0227(5) Uani 1 1 d . . . B 1
C46 C 1.2357(2) 0.14314(16) 0.45336(15) 0.0231(5) Uani 1 1 d . . . . .
H46 H 1.2792 0.1793 0.4801 0.028 Uiso 1 1 calc R U . . .
C47 C 1.0498(2) 0.30460(16) 0.87759(15) 0.0241(5) Uani 1 1 d . . . C 1
C48 C 1.2915(2) 0.06287(18) 0.40678(17) 0.0308(6) Uani 1 1 d . . . . .
H48 H 1.3740 0.0456 0.4026 0.037 Uiso 1 1 calc R U . . .
C49 C 1.0449(4) 0.2436(2) 1.01483(19) 0.0459(9) Uani 1 1 d . . . C 1
H49 H 1.0155 0.2309 1.0720 0.055 Uiso 1 1 calc R U . C 1
C50 C 0.5535(3) 0.5543(2) 0.3312(2) 0.0454(8) Uani 1 1 d . . . A 1
H50 H 0.4952 0.5356 0.3051 0.055 Uiso 1 1 calc R U . A 1
C51 C 0.6101(3) 0.6276(2) 0.31034(19) 0.0429(8) Uani 1 1 d . . . A 1
H51 H 0.5920 0.6697 0.2687 0.052 Uiso 1 1 calc R U . A 1
C52 C -0.0035(3) -0.0426(3) 0.8221(2) 0.0480(9) Uani 1 1 d . . . B 1
H52 H -0.0839 -0.0193 0.8230 0.058 Uiso 1 1 calc R U . B 1
C53 C 0.0645(4) -0.1163(3) 0.7802(2) 0.0537(10) Uani 1 1 d . . . B 1
H53 H 0.0440 -0.1587 0.7436 0.064 Uiso 1 1 calc R U . B 1
C54 C 1.1531(4) 0.2149(2) 0.9708(3) 0.0558(11) Uani 1 1 d . . . C 1
H54 H 1.2148 0.1780 0.9907 0.067 Uiso 1 1 calc R U . C 1
O1 O 0.6111(5) 0.5696(5) 1.0467(3) 0.163(3) Uani 1 1 d . . . . .
C55 C 0.6880(4) 0.5310(3) 1.0886(2) 0.0592(10) Uani 1 1 d . . . . .
H55 H 0.7470 0.5642 1.1003 0.071 Uiso 1 1 d R U . . .
N10 N 0.6822(3) 0.4440(2) 1.1146(2) 0.0575(8) Uani 1 1 d . . . . .
C56 C 0.7579(4) 0.4081(4) 1.1710(3) 0.0787(14) Uani 1 1 d . . . . .
H56A H 0.7944 0.4588 1.1891 0.118 Uiso 1 1 calc R U . . .
H56B H 0.8198 0.3592 1.1415 0.118 Uiso 1 1 calc R U . . .
H56C H 0.7106 0.3823 1.2202 0.118 Uiso 1 1 calc R U . . .
C57 C 0.6016(6) 0.3849(5) 1.1045(4) 0.115(2) Uani 1 1 d . . . . .
H57A H 0.5340 0.3939 1.1526 0.173 Uiso 1 1 calc R U . . .
H57B H 0.6403 0.3200 1.1012 0.173 Uiso 1 1 calc R U . . .
H57C H 0.5742 0.3996 1.0527 0.173 Uiso 1 1 calc R U . . .
O2 O 0.4661(2) 0.1210(2) 0.55995(16) 0.0582(7) Uani 1 1 d . . . . .
C58 C 0.5327(3) 0.1765(2) 0.53602(19) 0.0398(7) Uani 1 1 d . . . . .
H58 H 0.5223 0.2322 0.5690 0.048 Uiso 1 1 calc R U . . .
N11 N 0.6204(2) 0.16582(19) 0.46656(16) 0.0389(6) Uani 1 1 d . . . . .
C59 C 0.6869(3) 0.2405(3) 0.4428(3) 0.0512(8) Uani 1 1 d . . . . .
H59A H 0.6610 0.2910 0.4855 0.077 Uiso 1 1 calc R U . . .
H59B H 0.6742 0.2637 0.3885 0.077 Uiso 1 1 calc R U . . .
H59C H 0.7711 0.2178 0.4380 0.077 Uiso 1 1 calc R U . . .
C60 C 0.6386(5) 0.0857(3) 0.4123(3) 0.0813(16) Uani 1 1 d . . . . .
H60A H 0.5890 0.0405 0.4390 0.122 Uiso 1 1 calc R U . . .
H60B H 0.7219 0.0574 0.4016 0.122 Uiso 1 1 calc R U . . .
H60C H 0.6175 0.1040 0.3590 0.122 Uiso 1 1 calc R U . . .
C61 C 1.1609(6) 0.2511(4) 0.8834(4) 0.0372(15) Uani 0.497(6) 1 d . . P C 1
H61 H 1.2291 0.2402 0.8388 0.045 Uiso 0.497(6) 1 calc R U P C 1
C61' C 0.9770(6) 0.2994(5) 0.9594(5) 0.0473(18) Uani 0.503(6) 1 d . . P C 1
H61' H 0.8967 0.3275 0.9761 0.057 Uiso 0.503(6) 1 calc R U P C 1
C62 C 0.7093(5) 0.6387(4) 0.3601(3) 0.0300(13) Uani 0.503(6) 1 d . . P A 1
H62 H 0.7609 0.6838 0.3573 0.036 Uiso 0.503(6) 1 calc R U P C 1
C62' C 0.5978(6) 0.5065(5) 0.4028(4) 0.0464(18) Uani 0.497(6) 1 d . . P A 1
H62' H 0.5663 0.4566 0.4331 0.056 Uiso 0.497(6) 1 calc R U P C 1
C63 C 0.0732(5) -0.0083(4) 0.8640(3) 0.0343(13) Uani 0.572(8) 1 d . . P B 1
H63 H 0.0456 0.0462 0.8991 0.041 Uiso 0.572(8) 1 calc R U P B 1
C63' C 0.1814(6) -0.1170(5) 0.8042(4) 0.0306(17) Uiso 0.428(8) 1 d . . P B 1
H63' H 0.2473 -0.1633 0.7826 0.037 Uiso 0.428(8) 1 calc R U P B 1
S1 S 1.18376(11) 0.24672(9) 0.87679(8) 0.0277(3) Uani 0.5 1 d . . P D 2
S1' S 0.96405(12) 0.31031(9) 0.96987(7) 0.0277(3) Uani 0.5 1 d . . P E 2
S2 S 0.71376(12) 0.63832(10) 0.35682(9) 0.0323(3) Uani 0.5 1 d . . P F 2
S2' S 0.59924(14) 0.48434(13) 0.39499(10) 0.0419(4) Uani 0.5 1 d . . P G 2
S3 S 0.05246(11) 0.01848(11) 0.88444(9) 0.0350(3) Uani 0.5 1 d . . P H 2
S3' S 0.20073(14) -0.14532(11) 0.79197(9) 0.0378(3) Uani 0.5 1 d . . P I 2


_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 N3 1.9690(17) 2_657 ?
Co1 N3 1.9691(17) . ?
Co1 N1 2.0064(16) 2_657 ?
Co1 N1 2.0065(16) . ?
Co1 N7 2.2901(17) 2_667 ?
Co1 N7 2.2901(17) 1_545 ?
Co2 N2 1.9693(17) . ?
Co2 N6 1.9700(17) . ?
Co2 N4 1.9731(17) . ?
Co2 N5 1.9746(17) . ?
Co2 N8 2.1680(17) . ?
N1 C2 1.373(2) . ?
N1 C14 1.379(3) . ?
N2 C9 1.375(3) . ?
N2 C12 1.377(3) . ?
N3 C20 1.375(3) . ?
N3 C18 1.377(3) . ?
N4 C22 1.375(3) . ?
N4 C6 1.379(3) . ?
N5 C19 1.379(3) . ?
N5 C25 1.383(3) . ?
N6 C33 1.375(3) . ?
N6 C7 1.376(3) . ?
N7 C30 1.340(3) . ?
N7 C27 1.344(3) . ?
N7 Co1 2.2901(17) 1_565 ?
N8 C34 1.342(3) . ?
N8 C13 1.342(3) . ?
N9 C48 1.329(4) . ?
N9 C44 1.332(4) . ?
C1 C5 1.390(3) . ?
C1 C4 1.400(3) . ?
C1 C8 1.493(3) . ?
C2 C10 1.388(3) . ?
C2 C11 1.441(3) . ?
C3 C9 1.392(3) . ?
C3 C22 1.394(3) . ?
C3 C37 1.489(3) . ?
C4 C13 1.383(3) . ?
C4 H4 0.9500 . ?
C5 C34 1.386(3) . ?
C5 H5 0.9500 . ?
C6 C17 1.389(3) . ?
C6 C15 1.443(3) . ?
C7 C24 1.400(3) . ?
C7 C31 1.432(3) . ?
C8 C14 1.388(3) . ?
C8 C18 1.395(3) . ?
C9 C29 1.440(3) . ?
C10 C20 1.392(3) 2_657 ?
C10 C45 1.488(3) . ?
C11 C21 1.353(3) . ?
C11 H11 0.9500 . ?
C12 C24 1.391(3) . ?
C12 C38 1.439(3) . ?
C13 H13 0.9500 . ?
C14 C21 1.442(3) . ?
C15 C23 1.355(3) . ?
C15 H15 0.9500 . ?
C16 C30 1.379(3) . ?
C16 C32 1.395(3) . ?
C16 H16 0.9500 . ?
C17 C19 1.393(3) . ?
C17 C42 1.493(3) . ?
C18 C36 1.441(3) . ?
C19 C35 1.439(3) . ?
C20 C10 1.392(3) 2_657 ?
C20 C43 1.439(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.443(3) . ?
C23 H23 0.9500 . ?
C24 C32 1.491(3) . ?
C25 C26 1.393(3) . ?
C25 C39 1.438(3) . ?
C26 C33 1.395(3) . ?
C26 C47 1.480(3) . ?
C27 C28 1.392(3) . ?
C27 H27 0.9500 . ?
C28 C32 1.393(3) . ?
C28 H28 0.9500 . ?
C29 C38 1.352(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C41 1.352(3) . ?
C31 H31 0.9500 . ?
C33 C41 1.440(3) . ?
C34 H34 0.9500 . ?
C35 C39 1.354(3) . ?
C35 H35 0.9500 . ?
C36 C43 1.348(3) . ?
C36 H36 0.9500 . ?
C37 C62' 1.422(8) . ?
C37 C62 1.629(6) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C44 1.389(3) . ?
C40 C42 1.392(3) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C46 1.395(3) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C63' 1.306(7) . ?
C45 C63 1.367(6) . ?
C46 C48 1.388(3) . ?
C46 H46 0.9500 . ?
C47 C61' 1.428(8) . ?
C47 C61 1.437(7) . ?
C48 H48 0.9500 . ?
C49 C54 1.322(6) . ?
C49 C61' 1.493(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.341(5) . ?
C50 C62' 1.507(7) . ?
C50 H50 0.9500 . ?
C51 C62 1.582(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.327(6) . ?
C52 C63 1.387(6) . ?
C52 H52 0.9500 . ?
C53 C63' 1.503(7) . ?
C53 H53 0.9500 . ?
C54 C61 1.508(7) . ?
C54 H54 0.9500 . ?
O1 C55 1.307(6) . ?
C55 N10 1.340(5) . ?
C55 H55 0.9500 . ?
N10 C57 1.401(6) . ?
N10 C56 1.455(6) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
O2 C58 1.211(4) . ?
C58 N11 1.346(4) . ?
C58 H58 0.9500 . ?
N11 C60 1.425(5) . ?
N11 C59 1.432(4) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61 0.9500 . ?
C61' H61' 0.9500 . ?
C62 H62 0.9500 . ?
C62' H62' 0.9500 . ?
C63 C63' 1.984(9) . ?
C63 H63 0.9500 . ?
C63' H63' 0.9500 . ?

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
N3 Co1 N3 180.0 2_657 . ?
N3 Co1 N1 89.47(7) 2_657 2_657 ?
N3 Co1 N1 90.53(7) . 2_657 ?
N3 Co1 N1 90.53(7) 2_657 . ?
N3 Co1 N1 89.47(7) . . ?
N1 Co1 N1 180.0 2_657 . ?
N3 Co1 N7 92.40(7) 2_657 2_667 ?
N3 Co1 N7 87.60(7) . 2_667 ?
N1 Co1 N7 86.40(6) 2_657 2_667 ?
N1 Co1 N7 93.60(6) . 2_667 ?
N3 Co1 N7 87.60(7) 2_657 1_545 ?
N3 Co1 N7 92.40(7) . 1_545 ?
N1 Co1 N7 93.60(6) 2_657 1_545 ?
N1 Co1 N7 86.40(6) . 1_545 ?
N7 Co1 N7 180.00(8) 2_667 1_545 ?
N2 Co2 N6 90.20(7) . . ?
N2 Co2 N4 90.21(7) . . ?
N6 Co2 N4 170.21(7) . . ?
N2 Co2 N5 178.62(7) . . ?
N6 Co2 N5 89.38(7) . . ?
N4 Co2 N5 89.99(7) . . ?
N2 Co2 N8 93.68(7) . . ?
N6 Co2 N8 92.85(7) . . ?
N4 Co2 N8 96.89(7) . . ?
N5 Co2 N8 87.65(7) . . ?
C2 N1 C14 105.03(16) . . ?
C2 N1 Co1 126.89(13) . . ?
C14 N1 Co1 127.89(13) . . ?
C9 N2 C12 105.13(17) . . ?
C9 N2 Co2 126.50(14) . . ?
C12 N2 Co2 127.41(14) . . ?
C20 N3 C18 105.00(16) . . ?
C20 N3 Co1 126.80(14) . . ?
C18 N3 Co1 128.16(13) . . ?
C22 N4 C6 105.22(16) . . ?
C22 N4 Co2 127.04(14) . . ?
C6 N4 Co2 127.68(14) . . ?
C19 N5 C25 104.86(17) . . ?
C19 N5 Co2 126.92(14) . . ?
C25 N5 Co2 126.17(14) . . ?
C33 N6 C7 104.97(16) . . ?
C33 N6 Co2 127.60(14) . . ?
C7 N6 Co2 127.34(14) . . ?
C30 N7 C27 116.93(18) . . ?
C30 N7 Co1 120.14(14) . 1_565 ?
C27 N7 Co1 122.37(14) . 1_565 ?
C34 N8 C13 116.75(18) . . ?
C34 N8 Co2 118.89(14) . . ?
C13 N8 Co2 120.24(14) . . ?
C48 N9 C44 116.8(2) . . ?
C5 C1 C4 117.62(18) . . ?
C5 C1 C8 122.54(18) . . ?
C4 C1 C8 119.63(18) . . ?
N1 C2 C10 124.98(18) . . ?
N1 C2 C11 110.77(17) . . ?
C10 C2 C11 124.20(18) . . ?
C9 C3 C22 122.84(19) . . ?
C9 C3 C37 118.61(18) . . ?
C22 C3 C37 118.55(18) . . ?
C13 C4 C1 119.23(19) . . ?
C13 C4 H4 120.4 . . ?
C1 C4 H4 120.4 . . ?
C34 C5 C1 118.67(19) . . ?
C34 C5 H5 120.7 . . ?
C1 C5 H5 120.7 . . ?
N4 C6 C17 124.98(18) . . ?
N4 C6 C15 110.40(18) . . ?
C17 C6 C15 124.35(19) . . ?
N6 C7 C24 125.10(19) . . ?
N6 C7 C31 110.76(18) . . ?
C24 C7 C31 123.90(19) . . ?
C14 C8 C18 123.56(18) . . ?
C14 C8 C1 120.77(17) . . ?
C18 C8 C1 115.67(18) . . ?
N2 C9 C3 125.24(19) . . ?
N2 C9 C29 110.60(18) . . ?
C3 C9 C29 124.03(19) . . ?
C2 C10 C20 123.91(19) . 2_657 ?
C2 C10 C45 119.58(18) . . ?
C20 C10 C45 116.51(19) 2_657 . ?
C21 C11 C2 106.87(18) . . ?
C21 C11 H11 126.6 . . ?
C2 C11 H11 126.6 . . ?
N2 C12 C24 125.06(19) . . ?
N2 C12 C38 110.47(18) . . ?
C24 C12 C38 124.46(19) . . ?
N8 C13 C4 123.33(19) . . ?
N8 C13 H13 118.3 . . ?
C4 C13 H13 118.3 . . ?
N1 C14 C8 124.81(17) . . ?
N1 C14 C21 110.67(17) . . ?
C8 C14 C21 124.51(18) . . ?
C23 C15 C6 106.91(18) . . ?
C23 C15 H15 126.5 . . ?
C6 C15 H15 126.5 . . ?
C30 C16 C32 119.50(19) . . ?
C30 C16 H16 120.3 . . ?
C32 C16 H16 120.2 . . ?
C6 C17 C19 123.09(19) . . ?
C6 C17 C42 120.27(18) . . ?
C19 C17 C42 116.55(18) . . ?
N3 C18 C8 125.76(18) . . ?
N3 C18 C36 110.65(17) . . ?
C8 C18 C36 123.58(19) . . ?
N5 C19 C17 125.27(19) . . ?
N5 C19 C35 110.65(18) . . ?
C17 C19 C35 124.04(19) . . ?
N3 C20 C10 126.37(19) . 2_657 ?
N3 C20 C43 110.53(18) . . ?
C10 C20 C43 123.01(19) 2_657 . ?
C11 C21 C14 106.63(18) . . ?
C11 C21 H21 126.7 . . ?
C14 C21 H21 126.7 . . ?
N4 C22 C3 125.42(18) . . ?
N4 C22 C23 110.73(18) . . ?
C3 C22 C23 123.79(19) . . ?
C15 C23 C22 106.62(18) . . ?
C15 C23 H23 126.7 . . ?
C22 C23 H23 126.7 . . ?
C12 C24 C7 122.95(19) . . ?
C12 C24 C32 119.36(18) . . ?
C7 C24 C32 117.65(18) . . ?
N5 C25 C26 124.50(19) . . ?
N5 C25 C39 110.58(18) . . ?
C26 C25 C39 124.7(2) . . ?
C25 C26 C33 122.36(19) . . ?
C25 C26 C47 118.94(19) . . ?
C33 C26 C47 118.69(19) . . ?
N7 C27 C28 122.95(19) . . ?
N7 C27 H27 118.5 . . ?
C28 C27 H27 118.5 . . ?
C27 C28 C32 119.71(19) . . ?
C27 C28 H28 120.1 . . ?
C32 C28 H28 120.1 . . ?
C38 C29 C9 106.78(19) . . ?
C38 C29 H29 126.6 . . ?
C9 C29 H29 126.6 . . ?
N7 C30 C16 123.8(2) . . ?
N7 C30 H30 118.1 . . ?
C16 C30 H30 118.1 . . ?
C41 C31 C7 106.81(19) . . ?
C41 C31 H31 126.6 . . ?
C7 C31 H31 126.6 . . ?
C28 C32 C16 117.06(18) . . ?
C28 C32 C24 122.31(18) . . ?
C16 C32 C24 120.63(18) . . ?
N6 C33 C26 125.19(18) . . ?
N6 C33 C41 110.47(18) . . ?
C26 C33 C41 124.21(19) . . ?
N8 C34 C5 124.00(19) . . ?
N8 C34 H34 118.0 . . ?
C5 C34 H34 118.0 . . ?
C39 C35 C19 106.91(19) . . ?
C39 C35 H35 126.5 . . ?
C19 C35 H35 126.5 . . ?
C43 C36 C18 106.64(19) . . ?
C43 C36 H36 126.7 . . ?
C18 C36 H36 126.7 . . ?
C62' C37 C3 125.0(3) . . ?
C62' C37 C62 109.6(3) . . ?
C3 C37 C62 125.0(2) . . ?
C29 C38 C12 106.91(19) . . ?
C29 C38 H38 126.5 . . ?
C12 C38 H38 126.5 . . ?
C35 C39 C25 106.81(19) . . ?
C35 C39 H39 126.6 . . ?
C25 C39 H39 126.6 . . ?
C44 C40 C42 119.0(2) . . ?
C44 C40 H40 120.5 . . ?
C42 C40 H40 120.5 . . ?
C31 C41 C33 106.78(19) . . ?
C31 C41 H41 126.6 . . ?
C33 C41 H41 126.6 . . ?
C40 C42 C46 117.3(2) . . ?
C40 C42 C17 121.6(2) . . ?
C46 C42 C17 121.0(2) . . ?
C36 C43 C20 107.1(2) . . ?
C36 C43 H43 126.5 . . ?
C20 C43 H43 126.5 . . ?
N9 C44 C40 123.9(2) . . ?
N9 C44 H44 118.0 . . ?
C40 C44 H44 118.0 . . ?
C63' C45 C63 95.8(4) . . ?
C63' C45 C10 130.9(4) . . ?
C63 C45 C10 133.1(3) . . ?
C48 C46 C42 119.0(2) . . ?
C48 C46 H46 120.5 . . ?
C42 C46 H46 120.5 . . ?
C61' C47 C61 103.8(4) . . ?
C61' C47 C26 126.7(3) . . ?
C61 C47 C26 129.2(3) . . ?
N9 C48 C46 123.9(3) . . ?
N9 C48 H48 118.0 . . ?
C46 C48 H48 118.0 . . ?
C54 C49 C61' 108.4(4) . . ?
C54 C49 H49 125.8 . . ?
C61' C49 H49 125.8 . . ?
C51 C50 C62' 108.7(4) . . ?
C51 C50 H50 125.7 . . ?
C62' C50 H50 125.7 . . ?
C50 C51 C62 115.1(3) . . ?
C50 C51 H51 122.5 . . ?
C62 C51 H51 122.5 . . ?
C53 C52 C63 102.0(3) . . ?
C53 C52 H52 129.0 . . ?
C63 C52 H52 129.0 . . ?
C52 C53 C63' 104.1(4) . . ?
C52 C53 H53 128.0 . . ?
C63' C53 H53 128.0 . . ?
C49 C54 C61 107.8(3) . . ?
C49 C54 H54 126.1 . . ?
C61 C54 H54 126.1 . . ?
O1 C55 N10 118.9(5) . . ?
O1 C55 H55 120.6 . . ?
N10 C55 H55 120.6 . . ?
C55 N10 C57 128.9(5) . . ?
C55 N10 C56 117.3(4) . . ?
C57 N10 C56 113.3(5) . . ?
N10 C56 H56A 109.5 . . ?
N10 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N10 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N10 C57 H57A 109.5 . . ?
N10 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
N10 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O2 C58 N11 125.4(3) . . ?
O2 C58 H58 117.3 . . ?
N11 C58 H58 117.3 . . ?
C58 N11 C60 120.5(3) . . ?
C58 N11 C59 119.2(3) . . ?
C60 N11 C59 120.0(3) . . ?
N11 C59 H59A 109.5 . . ?
N11 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
N11 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N11 C60 H60A 109.5 . . ?
N11 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
N11 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C47 C61 C54 109.7(5) . . ?
C47 C61 H61 125.1 . . ?
C54 C61 H61 125.1 . . ?
C47 C61' C49 110.3(5) . . ?
C47 C61' H61' 124.8 . . ?
C49 C61' H61' 124.8 . . ?
C51 C62 C37 97.1(3) . . ?
C51 C62 H62 131.4 . . ?
C37 C62 H62 131.4 . . ?
C37 C62' C50 109.1(5) . . ?
C37 C62' H62' 125.5 . . ?
C50 C62' H62' 125.5 . . ?
C45 C63 C52 121.8(4) . . ?
C45 C63 H63 119.1 . . ?
C52 C63 H63 119.1 . . ?
C63' C63 H63 160.0 . . ?
C45 C63' C53 116.3(5) . . ?
C45 C63' H63' 121.8 . . ?
C53 C63' H63' 121.8 . . ?
C63 C63' H63' 165.1 . . ?

_refine_diff_density_max         1.686
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.084


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_gs34
_database_code_depnum_ccdc_archive 'CCDC 1573810'
_audit_update_record             
;
2017-09-11 deposited with the CCDC.
2017-10-30 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         'C38 H22 N6 S2 Zn'
_chemical_formula_sum            'C38 H22 N6 S2 Zn'
_chemical_formula_weight         692.12

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'
S S 0.1246 0.1234 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   32.920(2)
_cell_length_b                   32.920(2)
_cell_length_c                   9.3598(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8784.3(13)
_cell_formula_units_Z            9
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    2572
_cell_measurement_theta_min      2.14
_cell_measurement_theta_max      25.0

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_F_000             3186
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.768
_shelx_estimated_absorpt_T_min   0.861
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS micro-focus'
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '1 deg. φ and ω scans'
_diffrn_detector_area_resol_mean 1.75
_diffrn_reflns_number            12666
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.143
_diffrn_reflns_theta_max         25.038
_diffrn_reflns_theta_full        25.038
_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             3447
_reflns_number_gt                2572
_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.

 The thiophene ring reveals partial twofold disorder.
;

_computing_data_collection       'Apex2, Bruker-AXS'
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0480P)²+13.2182P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3447
_refine_ls_number_parameters     220
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.1027
_refine_ls_wR_factor_gt          0.0935
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.003

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 0.5000 1.0000 0.01380(15) Uani 1 2 d S . P . .
S1 S 0.40464(4) 0.56296(4) 0.57230(11) 0.0334(3) Uani 0.832(2) 1 d . . P A 1
S1' S 0.4633(4) 0.5395(4) 0.4103(12) 0.017(2) Uiso 0.168(2) 1 d . . P A 2
N1 N 0.46530(7) 0.46613(7) 0.8145(2) 0.0141(5) Uani 1 1 d . . . . .
N2 N 0.50081(7) 0.55954(7) 0.9270(2) 0.0135(5) Uani 1 1 d . . . . .
N3 N 0.37786(8) 0.24210(8) 0.7604(2) 0.0182(5) Uani 1 1 d . . . . .
C1 C 0.4552(2) 0.5423(2) 0.4210(8) 0.028(2) Uani 1 1 d . . . B 1
H1 H 0.4760 0.5318 0.3908 0.071(19) Uiso 1 1 calc R . . B 1
C2 C 0.44969(9) 0.48347(9) 0.7077(3) 0.0152(6) Uani 1 1 d . . . . .
C3 C 0.48473(9) 0.56578(9) 0.7976(3) 0.0145(6) Uani 1 1 d . . . . .
C5 C 0.52523(9) 0.60277(9) 0.9896(3) 0.0156(6) Uani 1 1 d . . . . .
C6 C 0.42454(9) 0.33701(9) 0.8366(3) 0.0165(6) Uani 1 1 d . . . . .
C7 C 0.44505(9) 0.41877(9) 0.7921(3) 0.0153(6) Uani 1 1 d . . . . .
C8 C 0.49914(10) 0.61474(9) 0.7813(3) 0.0208(7) Uani 1 1 d . . . . .
H8 H 0.4926 0.6285 0.7020 0.025 Uiso 1 1 calc R U . . .
C9 C 0.46003(9) 0.53049(9) 0.6963(3) 0.0153(6) Uani 1 1 d . . . . .
C10 C 0.44998(9) 0.38734(9) 0.8807(3) 0.0166(6) Uani 1 1 d . . . . .
C11 C 0.52355(10) 0.63732(10) 0.8988(3) 0.0200(6) Uani 1 1 d . . . . .
H11 H 0.5371 0.6699 0.9183 0.024 Uiso 1 1 calc R U . . .
C12 C 0.44128(10) 0.32069(10) 0.7278(3) 0.0219(7) Uani 1 1 d . . . . .
H12 H 0.4691 0.3416 0.6775 0.026 Uiso 1 1 calc R U . . .
C13 C 0.36201(10) 0.25805(10) 0.8649(3) 0.0212(7) Uani 1 1 d . . . . .
H13 H 0.3343 0.2363 0.9140 0.025 Uiso 1 1 calc R U . . .
C14 C 0.41605(10) 0.40599(10) 0.6651(3) 0.0224(7) Uani 1 1 d . . . . .
H14 H 0.3983 0.3754 0.6254 0.027 Uiso 1 1 calc R U . . .
C15 C 0.41906(10) 0.44579(10) 0.6139(3) 0.0216(7) Uani 1 1 d . . . . .
H15 H 0.4038 0.4484 0.5312 0.026 Uiso 1 1 calc R U . . .
C16 C 0.38379(10) 0.30449(9) 0.9054(3) 0.0196(6) Uani 1 1 d . . . . .
H16 H 0.3710 0.3142 0.9800 0.023 Uiso 1 1 calc R U . . .
C17 C 0.41698(10) 0.27361(10) 0.6937(3) 0.0225(7) Uani 1 1 d . . . . .
H17 H 0.4287 0.2630 0.6185 0.027 Uiso 1 1 calc R U . . .
C18 C 0.44332(10) 0.54334(9) 0.5666(3) 0.0197(6) Uani 1 1 d . . . . .
C19 C 0.43318(12) 0.55819(11) 0.3265(3) 0.0367(9) Uani 1 1 d . . . . .
H19 H 0.4377 0.5605 0.2259 0.044 Uiso 1 1 calc R U . A 1
C20 C 0.40495(13) 0.56974(12) 0.3968(4) 0.0438(10) Uani 1 1 d . . . . .
H20 H 0.3867 0.5808 0.3501 0.053 Uiso 1 1 calc R U . A 1


_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 N2 2.063(2) 10_667 ?
Zn1 N2 2.063(2) . ?
Zn1 N1 2.071(2) 10_667 ?
Zn1 N1 2.071(2) . ?
Zn1 N3 2.334(2) 17_556 ?
Zn1 N3 2.334(2) 5 ?
S1 C20 1.658(4) . ?
S1 C18 1.693(3) . ?
S1' C19 1.610(13) . ?
S1' C18 1.636(12) . ?
N1 C2 1.371(3) . ?
N1 C7 1.371(3) . ?
N2 C5 1.368(3) . ?
N2 C3 1.378(3) . ?
N3 C13 1.334(3) . ?
N3 C17 1.337(4) . ?
N3 Zn1 2.334(2) 9_554 ?
C1 C19 1.401(7) . ?
C1 C18 1.423(7) . ?
C1 H1 0.9500 . ?
C2 C9 1.413(4) . ?
C2 C15 1.441(4) . ?
C3 C9 1.402(4) . ?
C3 C8 1.443(4) . ?
C5 C10 1.407(4) 10_667 ?
C5 C11 1.443(4) . ?
C6 C16 1.387(4) . ?
C6 C12 1.388(4) . ?
C6 C10 1.493(4) . ?
C7 C10 1.398(4) . ?
C7 C14 1.449(4) . ?
C8 C11 1.345(4) . ?
C8 H8 0.9500 . ?
C9 C18 1.479(4) . ?
C10 C5 1.407(4) 10_667 ?
C11 H11 0.9500 . ?
C12 C17 1.380(4) . ?
C12 H12 0.9500 . ?
C13 C16 1.378(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.352(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C19 C20 1.339(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?

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 Zn1 N2 180.00(12) 10_667 . ?
N2 Zn1 N1 88.59(8) 10_667 10_667 ?
N2 Zn1 N1 91.41(8) . 10_667 ?
N2 Zn1 N1 91.41(8) 10_667 . ?
N2 Zn1 N1 88.59(8) . . ?
N1 Zn1 N1 180.00(6) 10_667 . ?
N2 Zn1 N3 92.54(8) 10_667 17_556 ?
N2 Zn1 N3 87.46(8) . 17_556 ?
N1 Zn1 N3 84.27(8) 10_667 17_556 ?
N1 Zn1 N3 95.72(8) . 17_556 ?
N2 Zn1 N3 87.46(8) 10_667 5 ?
N2 Zn1 N3 92.54(8) . 5 ?
N1 Zn1 N3 95.73(8) 10_667 5 ?
N1 Zn1 N3 84.28(8) . 5 ?
N3 Zn1 N3 180.00(7) 17_556 5 ?
C20 S1 C18 93.73(17) . . ?
C19 S1' C18 93.3(7) . . ?
C2 N1 C7 106.9(2) . . ?
C2 N1 Zn1 127.40(17) . . ?
C7 N1 Zn1 124.34(17) . . ?
C5 N2 C3 106.9(2) . . ?
C5 N2 Zn1 124.64(17) . . ?
C3 N2 Zn1 127.54(17) . . ?
C13 N3 C17 116.8(2) . . ?
C13 N3 Zn1 122.25(18) . 9_554 ?
C17 N3 Zn1 119.92(18) . 9_554 ?
C19 C1 C18 113.3(5) . . ?
C19 C1 H1 123.3 . . ?
C18 C1 H1 123.3 . . ?
N1 C2 C9 125.2(2) . . ?
N1 C2 C15 109.4(2) . . ?
C9 C2 C15 125.3(2) . . ?
N2 C3 C9 125.3(2) . . ?
N2 C3 C8 108.8(2) . . ?
C9 C3 C8 125.8(2) . . ?
N2 C5 C10 125.5(2) . 10_667 ?
N2 C5 C11 109.5(2) . . ?
C10 C5 C11 124.9(2) 10_667 . ?
C16 C6 C12 117.4(2) . . ?
C16 C6 C10 121.2(2) . . ?
C12 C6 C10 121.4(2) . . ?
N1 C7 C10 125.5(2) . . ?
N1 C7 C14 109.3(2) . . ?
C10 C7 C14 125.1(2) . . ?
C11 C8 C3 107.6(3) . . ?
C11 C8 H8 126.2 . . ?
C3 C8 H8 126.2 . . ?
C3 C9 C2 125.4(2) . . ?
C3 C9 C18 117.6(2) . . ?
C2 C9 C18 117.1(2) . . ?
C7 C10 C5 127.5(2) . 10_667 ?
C7 C10 C6 116.7(2) . . ?
C5 C10 C6 115.7(2) 10_667 . ?
C8 C11 C5 107.1(2) . . ?
C8 C11 H11 126.5 . . ?
C5 C11 H11 126.5 . . ?
C17 C12 C6 119.0(3) . . ?
C17 C12 H12 120.5 . . ?
C6 C12 H12 120.5 . . ?
N3 C13 C16 123.3(3) . . ?
N3 C13 H13 118.3 . . ?
C16 C13 H13 118.3 . . ?
C15 C14 C7 106.9(2) . . ?
C15 C14 H14 126.5 . . ?
C7 C14 H14 126.5 . . ?
C14 C15 C2 107.4(2) . . ?
C14 C15 H15 126.3 . . ?
C2 C15 H15 126.3 . . ?
C13 C16 C6 119.6(3) . . ?
C13 C16 H16 120.2 . . ?
C6 C16 H16 120.2 . . ?
N3 C17 C12 123.8(3) . . ?
N3 C17 H17 118.1 . . ?
C12 C17 H17 118.1 . . ?
C1 C18 C9 129.3(3) . . ?
C9 C18 S1' 119.4(5) . . ?
C1 C18 S1 107.9(3) . . ?
C9 C18 S1 122.8(2) . . ?
C20 C19 C1 111.0(4) . . ?
C20 C19 S1' 121.2(5) . . ?
C20 C19 H19 124.5 . . ?
C1 C19 H19 124.5 . . ?
C19 C20 S1 114.0(3) . . ?
C19 C20 H20 123.0 . . ?
S1 C20 H20 123.0 . . ?

# start Validation Reply Form
_vrf_PLAT602_gs34                
;
PROBLEM:
RESPONSE: 
The nature of the crystallization solvent (if any) embedded within
the crystal lattice could not be identified.
;
# end Validation Reply Form

_refine_diff_density_max         0.664
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.069


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_gs37_sq
_database_code_depnum_ccdc_archive 'CCDC 1573813'
_audit_update_record             
;
2017-09-11 deposited with the CCDC.
2017-10-30 downloaded from the CCDC.
;

# THIS IS A PRELIMINARY MODEL OF THE STRUCTURE

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H34 Co N6'
_chemical_formula_sum            'C58 H34 Co N6'
_chemical_formula_weight         873.84

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'
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                   13.3185(16)
_cell_length_b                   14.3273(18)
_cell_length_c                   14.2071(16)
_cell_angle_alpha                90
_cell_angle_beta                 116.045(3)
_cell_angle_gamma                90
_cell_volume                     2435.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    2737
_cell_measurement_theta_min      2.14
_cell_measurement_theta_max      23.6

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_F_000             902
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.395
_shelx_estimated_absorpt_T_min   0.897
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS micro-focus'
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '1 deg. φ and ω scans'
_diffrn_detector_area_resol_mean 1.75
_diffrn_reflns_number            11981
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.137
_diffrn_reflns_theta_max         23.624
_diffrn_reflns_theta_full        23.624
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             3616
_reflns_number_gt                2737
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex2, Bruker-AXS'
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3616
_refine_ls_number_parameters     225
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1664
_refine_ls_R_factor_gt           0.1342
_refine_ls_wR_factor_ref         0.3946
_refine_ls_wR_factor_gt          0.3750
_refine_ls_goodness_of_fit_ref   3.044
_refine_ls_restrained_S_all      3.044
_refine_ls_shift/su_max          0.108
_refine_ls_shift/su_mean         0.019

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 0.0000 0.5000 0.5000 0.0239(6) Uani 1 2 d S . P . .
N1 N 0.1255(6) 0.4404(4) 0.6327(5) 0.0392(18) Uani 1 1 d . . . . .
N2 N 0.1143(6) 0.5861(4) 0.4824(5) 0.0387(17) Uani 1 1 d . . . . .
N3 N 0.0174(6) 0.1146(5) 0.8905(6) 0.0440(19) Uani 1 1 d . . . . .
C1 C 0.1139(8) 0.3706(5) 0.6922(7) 0.040(2) Uani 1 1 d . . . . .
C2 C 0.2225(8) 0.3523(7) 0.7791(8) 0.052(3) Uani 1 1 d . . . . .
H2 H 0.2390 0.3079 0.8336 0.063 Uiso 1 1 calc R U . . .
C3 C 0.2286(8) 0.5886(6) 0.5493(7) 0.048(2) Uani 1 1 d . . . . .
C4 C 0.0126(8) 0.3273(5) 0.6770(7) 0.041(2) Uani 1 1 d . . . . .
C5 C 0.2932(8) 0.4096(7) 0.7671(8) 0.057(3) Uani 1 1 d . . . . .
H5 H 0.3711 0.4123 0.8119 0.068 Uiso 1 1 calc R U . . .
C6 C 0.2377(8) 0.4656(7) 0.6794(7) 0.041(2) Uani 1 1 d . . . . .
C7 C 0.0942(8) 0.6511(6) 0.4061(7) 0.047(2) Uani 1 1 d . . . . .
C8 C 0.0310(9) 0.2038(6) 0.9170(8) 0.051(3) Uani 1 1 d . . . . .
H8 H 0.0413 0.2203 0.9854 0.062 Uiso 1 1 calc R U . . .
C9 C 0.0145(8) 0.2551(5) 0.7502(6) 0.045(2) Uani 1 1 d . . . . .
C10 C 0.1975(10) 0.6970(8) 0.4252(9) 0.074(3) Uani 1 1 d . . . . .
H10 H 0.2068 0.7454 0.3840 0.089 Uiso 1 1 calc R U . . .
C11 C 0.2768(9) 0.6601(8) 0.5101(9) 0.063(3) Uani 1 1 d . . . . .
H11 H 0.3533 0.6776 0.5406 0.076 Uiso 1 1 calc R U . . .
C12 C 0.0309(9) 0.2751(6) 0.8501(8) 0.060(3) Uani 1 1 d . . . . .
H12 H 0.0423 0.3378 0.8741 0.072 Uiso 1 1 calc R U . . .
C13 C 0.2791(8) 0.5362(7) 0.6380(8) 0.051(2) Uani 1 1 d . . . . .
C14 C 0.0112(13) 0.0945(7) 0.7962(9) 0.089(4) Uani 1 1 d . . . . .
H14 H 0.0072 0.0308 0.7762 0.107 Uiso 1 1 calc R U . . .
C15 C 0.0101(14) 0.1614(7) 0.7271(10) 0.101(5) Uani 1 1 d . . . . .
H15 H 0.0062 0.1427 0.6615 0.121 Uiso 1 1 calc R U . . .
C16 C 0.4007(14) 0.5717(11) 0.7155(13) 0.111(5) Uiso 1 1 d . . . . .
C17 C 0.492(2) 0.7436(19) 0.944(2) 0.189(9) Uiso 1 1 d . . . . .
H17 H 0.4272 0.7454 0.9562 0.227 Uiso 1 1 calc R U . . .
C18 C 0.5890(16) 0.6716(13) 0.8489(15) 0.120(5) Uiso 1 1 d . . . . .
C19 C 0.3984(17) 0.6423(13) 0.8029(15) 0.130(6) Uiso 1 1 d . . . . .
H19 H 0.3327 0.6520 0.8122 0.156 Uiso 1 1 calc R U . . .
C20 C 0.6724(18) 0.7328(16) 0.9007(18) 0.156(7) Uiso 1 1 d . . . . .
H20 H 0.7305 0.7351 0.8791 0.188 Uiso 1 1 calc R U . . .
C21 C 0.478(2) 0.5009(13) 0.630(2) 0.142(8) Uiso 1 1 d . . . . .
H21 H 0.4096 0.4693 0.5916 0.171 Uiso 1 1 calc R U . . .
C22 C 0.596(2) 0.6095(15) 0.7714(18) 0.150(7) Uiso 1 1 d . . . . .
C23 C 0.486(2) 0.5627(18) 0.698(2) 0.170(8) Uiso 1 1 d . . . . .
C24 C 0.6838(18) 0.7919(15) 0.9804(17) 0.146(7) Uiso 1 1 d . . . . .
H24 H 0.7497 0.8276 1.0177 0.175 Uiso 1 1 calc R U . . .
C25 C 0.499(2) 0.6887(18) 0.865(2) 0.185(9) Uiso 1 1 d . . . . .
C26 C 0.591(2) 0.7964(17) 1.003(2) 0.182(9) Uiso 1 1 d . . . . .
H26 H 0.5944 0.8350 1.0592 0.219 Uiso 1 1 calc R U . . .
C27 C 0.685(3) 0.527(2) 0.683(3) 0.231(14) Uiso 1 1 d . . . . .
H27 H 0.7497 0.5167 0.6718 0.277 Uiso 1 1 calc R U . . .
C28 C 0.704(4) 0.589(3) 0.769(4) 0.34(2) Uiso 1 1 d . . . . .
H28 H 0.7740 0.6138 0.8167 0.403 Uiso 1 1 calc R U . . .
C29 C 0.587(3) 0.476(2) 0.609(3) 0.226(13) Uiso 1 1 d . . . . .
H29 H 0.5867 0.4351 0.5566 0.271 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N2 2.058(7) . ?
Co1 N2 2.058(7) 3_566 ?
Co1 N1 2.077(7) . ?
Co1 N1 2.077(7) 3_566 ?
Co1 N3 2.342(7) 4_565 ?
Co1 N3 2.342(7) 2_556 ?
N1 C1 1.361(10) . ?
N1 C6 1.391(11) . ?
N2 C7 1.363(11) . ?
N2 C3 1.397(11) . ?
N3 C8 1.323(10) . ?
N3 C14 1.338(12) . ?
N3 Co1 2.342(7) 2_546 ?
C1 C4 1.413(13) . ?
C1 C2 1.454(13) . ?
C2 C5 1.316(13) . ?
C2 H2 0.9500 . ?
C3 C13 1.364(13) . ?
C3 C11 1.444(13) . ?
C4 C7 1.428(13) 3_566 ?
C4 C9 1.459(11) . ?
C5 C6 1.391(13) . ?
C5 H5 0.9500 . ?
C6 C13 1.400(14) . ?
C7 C4 1.428(13) 3_566 ?
C7 C10 1.439(14) . ?
C8 C12 1.394(12) . ?
C8 H8 0.9500 . ?
C9 C12 1.369(12) . ?
C9 C15 1.377(12) . ?
C10 C11 1.315(15) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C16 1.590(18) . ?
C14 C15 1.367(14) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C23 1.27(2) . ?
C16 C19 1.61(2) . ?
C17 C25 1.41(3) . ?
C17 C26 1.43(3) . ?
C17 H17 0.9500 . ?
C18 C25 1.33(3) . ?
C18 C20 1.35(2) . ?
C18 C22 1.45(2) . ?
C19 C25 1.41(3) . ?
C19 H19 0.9500 . ?
C20 C24 1.37(3) . ?
C20 H20 0.9500 . ?
C21 C23 1.28(3) . ?
C21 C29 1.64(4) . ?
C21 H21 0.9500 . ?
C22 C28 1.47(5) . ?
C22 C23 1.53(3) . ?
C24 C26 1.41(3) . ?
C24 H24 0.9500 . ?
C26 H26 0.9500 . ?
C27 C29 1.45(4) . ?
C27 C28 1.45(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?

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 N2 180.0(4) . 3_566 ?
N2 Co1 N1 90.8(3) . . ?
N2 Co1 N1 89.2(3) 3_566 . ?
N2 Co1 N1 89.2(3) . 3_566 ?
N2 Co1 N1 90.8(3) 3_566 3_566 ?
N1 Co1 N1 180.0 . 3_566 ?
N2 Co1 N3 92.6(2) . 4_565 ?
N2 Co1 N3 87.4(2) 3_566 4_565 ?
N1 Co1 N3 92.3(2) . 4_565 ?
N1 Co1 N3 87.7(2) 3_566 4_565 ?
N2 Co1 N3 87.4(2) . 2_556 ?
N2 Co1 N3 92.6(2) 3_566 2_556 ?
N1 Co1 N3 87.7(2) . 2_556 ?
N1 Co1 N3 92.3(2) 3_566 2_556 ?
N3 Co1 N3 180.0 4_565 2_556 ?
C1 N1 C6 106.6(7) . . ?
C1 N1 Co1 126.9(6) . . ?
C6 N1 Co1 126.4(6) . . ?
C7 N2 C3 107.4(7) . . ?
C7 N2 Co1 127.5(6) . . ?
C3 N2 Co1 125.2(5) . . ?
C8 N3 C14 115.7(8) . . ?
C8 N3 Co1 122.0(6) . 2_546 ?
C14 N3 Co1 122.2(6) . 2_546 ?
N1 C1 C4 126.0(8) . . ?
N1 C1 C2 108.5(8) . . ?
C4 C1 C2 125.3(8) . . ?
C5 C2 C1 106.2(8) . . ?
C5 C2 H2 126.9 . . ?
C1 C2 H2 126.9 . . ?
C13 C3 N2 124.2(8) . . ?
C13 C3 C11 128.7(9) . . ?
N2 C3 C11 106.9(8) . . ?
C1 C4 C7 124.7(8) . 3_566 ?
C1 C4 C9 119.0(8) . . ?
C7 C4 C9 116.3(8) 3_566 . ?
C2 C5 C6 110.3(9) . . ?
C2 C5 H5 124.9 . . ?
C6 C5 H5 124.9 . . ?
N1 C6 C5 108.3(8) . . ?
N1 C6 C13 121.8(8) . . ?
C5 C6 C13 129.9(9) . . ?
N2 C7 C4 125.6(8) . 3_566 ?
N2 C7 C10 108.9(9) . . ?
C4 C7 C10 125.4(9) 3_566 . ?
N3 C8 C12 123.7(8) . . ?
N3 C8 H8 118.2 . . ?
C12 C8 H8 118.1 . . ?
C12 C9 C15 114.9(9) . . ?
C12 C9 C4 122.4(7) . . ?
C15 C9 C4 122.5(8) . . ?
C11 C10 C7 107.8(9) . . ?
C11 C10 H10 126.1 . . ?
C7 C10 H10 126.1 . . ?
C10 C11 C3 109.0(9) . . ?
C10 C11 H11 125.5 . . ?
C3 C11 H11 125.5 . . ?
C9 C12 C8 120.4(8) . . ?
C9 C12 H12 119.8 . . ?
C8 C12 H12 119.8 . . ?
C3 C13 C6 131.4(9) . . ?
C3 C13 C16 113.8(9) . . ?
C6 C13 C16 114.2(9) . . ?
N3 C14 C15 123.0(9) . . ?
N3 C14 H14 118.5 . . ?
C15 C14 H14 118.5 . . ?
C9 C15 C14 121.8(10) . . ?
C9 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C23 C16 C19 122(2) . . ?
C23 C16 C13 123.9(19) . . ?
C19 C16 C13 112.1(13) . . ?
C25 C17 C26 113(3) . . ?
C25 C17 H17 123.4 . . ?
C26 C17 H17 123.3 . . ?
C25 C18 C20 112(2) . . ?
C25 C18 C22 127(2) . . ?
C20 C18 C22 120(2) . . ?
C25 C19 C16 116.3(19) . . ?
C25 C19 H19 121.9 . . ?
C16 C19 H19 121.9 . . ?
C18 C20 C24 128(2) . . ?
C18 C20 H20 115.9 . . ?
C24 C20 H20 115.9 . . ?
C23 C21 C29 120(3) . . ?
C23 C21 H21 120.1 . . ?
C29 C21 H21 120.0 . . ?
C28 C22 C18 122(3) . . ?
C28 C22 C23 123(3) . . ?
C18 C22 C23 115(2) . . ?
C16 C23 C21 116(3) . . ?
C16 C23 C22 120(2) . . ?
C21 C23 C22 123(3) . . ?
C20 C24 C26 115(2) . . ?
C20 C24 H24 122.3 . . ?
C26 C24 H24 122.2 . . ?
C18 C25 C19 119(3) . . ?
C18 C25 C17 128(3) . . ?
C19 C25 C17 112(3) . . ?
C24 C26 C17 121(3) . . ?
C24 C26 H26 119.6 . . ?
C17 C26 H26 119.6 . . ?
C29 C27 C28 133(4) . . ?
C29 C27 H27 113.6 . . ?
C28 C27 H27 113.6 . . ?
C22 C28 C27 110(4) . . ?
C22 C28 H28 125.3 . . ?
C27 C28 H28 125.2 . . ?
C27 C29 C21 110(3) . . ?
C27 C29 H29 124.8 . . ?
C21 C29 H29 124.8 . . ?

# SQUEEZE RESULTS (Version =  30715)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.002 0.500 0.000 305 96 'disordered DMF '
2 0.007 0.000 0.500 305 96 'disordered DMF '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

# start Validation Reply Form
_vrf_PLAT201_gs37_sq             
;
PROBLEM:
RESPONSE:
This refinement provides only a preliminary model of the
structure, due to poor quality of the crystals and inability
to refine properly the disorder of the phenathryl residue.
;
_vrf_PLAT934_gs37_sq             
;
PROBLEM:
RESPONSE:
This refinement provides only a preliminary model of the
structure, due to poor quality of the crystals and inability
to refine properly the disorder of the phenathryl residue.
;
_vrf_PLAT973_gs37_sq             
;
PROBLEM:
RESPONSE:
This refinement provides only a preliminary model of the
structure, due to poor quality of the crystals and inability
to refine properly the disorder of the phenathryl residue.
;
# end Validation Reply Form

_refine_diff_density_max         2.051
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.160



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_gs30_sq
_database_code_depnum_ccdc_archive 'CCDC 1573816'
_audit_update_record             
;
2017-09-11 deposited with the CCDC.
2017-10-30 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         'C62 H34 Mn N6'
_chemical_formula_sum            'C62 H34 Mn N6'
_chemical_formula_weight         917.89

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'
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/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   16.8700(14)
_cell_length_b                   13.4875(10)
_cell_length_c                   21.6035(17)
_cell_angle_alpha                90
_cell_angle_beta                 103.001(2)
_cell_angle_gamma                90
_cell_volume                     4789.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    3709
_cell_measurement_theta_min      1.74
_cell_measurement_theta_max      23.3

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_F_000             1892
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.323
_shelx_estimated_absorpt_T_min   0.918
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS micro-focus'
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '1 deg. φ and ω scans'
_diffrn_detector_area_resol_mean 1.75
_diffrn_reflns_number            14148
_diffrn_reflns_av_unetI/netI     0.1328
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.735
_diffrn_reflns_theta_max         23.289
_diffrn_reflns_theta_full        23.289
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6852
_reflns_number_gt                3709
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
 
 The lattice contains also disordered species of the DMF
 crystallization solvent, which could not be measured
 reliably by discrete atoms. Its contribution to the
 diffraction pattern was subtracted using the Squeeze
 technique in the PLATON software (Spek, 2015).
;

_computing_data_collection       'Apex2, Bruker-AXS'
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6852
_refine_ls_number_parameters     622
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1444
_refine_ls_R_factor_gt           0.0773
_refine_ls_wR_factor_ref         0.2263
_refine_ls_wR_factor_gt          0.1945
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_restrained_S_all      1.154
_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
Mn01 Mn 0.34273(5) 0.36606(5) 0.41523(4) 0.0184(3) Uani 1 1 d . . . . .
N1 N 0.3956(3) 0.4808(4) 0.3765(3) 0.0461(15) Uani 1 1 d . . . . .
N2 N 0.2333(3) 0.4433(4) 0.3908(3) 0.0451(15) Uani 1 1 d . . . . .
N3 N 0.2931(3) 0.2823(4) 0.4771(2) 0.0421(14) Uani 1 1 d . . . . .
N4 N 0.1837(3) 0.7662(4) 0.1645(2) 0.0373(13) Uani 1 1 d . . . . .
N5 N 0.4548(3) 0.3246(4) 0.4670(2) 0.0402(14) Uani 1 1 d . . . . .
N6 N 0.5107(4) -0.0393(5) 0.6676(3) 0.0677(19) Uani 1 1 d . . . . .
C1 C 0.2416(4) 0.6383(5) 0.2664(3) 0.0402(16) Uani 1 1 d . . . . .
C2 C 0.3563(4) 0.5505(5) 0.3340(3) 0.0435(18) Uani 1 1 d . . . . .
C3 C 0.4775(4) 0.4860(5) 0.3749(3) 0.0450(18) Uani 1 1 d . . . . .
C4 C 0.0144(4) 0.2523(5) 0.4180(3) 0.0417(17) Uani 1 1 d . . . . .
C5 C 0.2160(4) 0.5186(5) 0.3472(3) 0.0398(17) Uani 1 1 d . . . . .
C6 C 0.3320(4) 0.2102(5) 0.5184(3) 0.0446(18) Uani 1 1 d . . . . .
C7 C 0.1599(4) 0.4153(5) 0.4036(3) 0.0476(18) Uani 1 1 d . . . . .
C8 C 0.5300(4) 0.3564(5) 0.4563(3) 0.0420(17) Uani 1 1 d . . . . .
C9 C 0.2740(4) 0.5678(5) 0.3194(3) 0.0430(18) Uani 1 1 d . . . . .
C10 C 0.2113(4) 0.2761(5) 0.4790(3) 0.0484(19) Uani 1 1 d . . . . .
C11 C -0.0645(4) 0.2325(5) 0.4277(3) 0.0442(18) Uani 1 1 d . . . . .
C12 C 0.4732(4) 0.2507(5) 0.5121(3) 0.0409(17) Uani 1 1 d . . . . .
C13 C 0.4147(4) 0.6018(5) 0.3059(3) 0.0512(19) Uani 1 1 d . . . . .
H13 H 0.4033 0.6536 0.2754 0.061 Uiso 1 1 calc R U . . .
C14 C 0.1293(4) 0.5390(5) 0.3323(3) 0.0506(19) Uani 1 1 d . . . . .
H14 H 0.1011 0.5876 0.3038 0.061 Uiso 1 1 calc R U . . .
C15 C 0.4903(4) 0.5618(5) 0.3315(3) 0.055(2) Uani 1 1 d . . . . .
H15 H 0.5407 0.5806 0.3222 0.066 Uiso 1 1 calc R U . . .
C16 C 0.5613(4) 0.2373(5) 0.5295(3) 0.0518(19) Uani 1 1 d . . . . .
H16 H 0.5901 0.1905 0.5591 0.062 Uiso 1 1 calc R U . . .
C17 C 0.2736(4) 0.1584(5) 0.5457(3) 0.0514(19) Uani 1 1 d . . . . .
H17 H 0.2850 0.1056 0.5755 0.062 Uiso 1 1 calc R U . . .
C18 C 0.7195(5) 0.3799(6) 0.3324(4) 0.058(2) Uani 1 1 d . . . . .
C19 C 0.6409(4) 0.3736(6) 0.3486(3) 0.0496(19) Uani 1 1 d . . . . .
C20 C 0.6224(4) 0.4329(5) 0.3965(3) 0.0482(19) Uani 1 1 d . . . . .
C21 C 0.5397(4) 0.4272(5) 0.4108(3) 0.0462(18) Uani 1 1 d . . . . .
C22 C 0.1507(4) 0.3384(5) 0.4444(4) 0.052(2) Uani 1 1 d . . . . .
C23 C 0.4171(5) 0.1964(5) 0.5357(3) 0.0504(19) Uani 1 1 d . . . . .
C24 C 0.0385(5) 0.1959(5) 0.3675(4) 0.058(2) Uani 1 1 d . . . . .
H24 H 0.0903 0.2071 0.3584 0.070 Uiso 1 1 calc R U . . .
C25 C -0.0114(5) 0.1286(5) 0.3340(3) 0.055(2) Uani 1 1 d . . . . .
H25 H 0.0059 0.0926 0.3016 0.066 Uiso 1 1 calc R U . . .
C26 C 0.4489(4) 0.1139(5) 0.5808(3) 0.0461(18) Uani 1 1 d . . . . .
C27 C 0.0976(5) 0.4746(6) 0.3673(3) 0.054(2) Uani 1 1 d . . . . .
H27 H 0.0415 0.4696 0.3676 0.065 Uiso 1 1 calc R U . . .
C28 C -0.1948(4) 0.1435(6) 0.4040(4) 0.051(2) Uani 1 1 d . . . . .
C29 C 0.0654(5) 0.3210(5) 0.4539(4) 0.056(2) Uani 1 1 d . . . . .
C30 C 0.2003(5) 0.1982(6) 0.5216(4) 0.062(2) Uani 1 1 d . . . . .
H30 H 0.1502 0.1784 0.5310 0.074 Uiso 1 1 calc R U . . .
C31 C 0.4360(5) 0.0150(5) 0.5640(4) 0.060(2) Uani 1 1 d . . . . .
H31 H 0.4063 -0.0028 0.5228 0.072 Uiso 1 1 calc R U . . .
C32 C 0.5943(5) 0.3036(6) 0.4959(4) 0.060(2) Uani 1 1 d . . . . .
H32 H 0.6507 0.3131 0.4984 0.072 Uiso 1 1 calc R U . . .
C33 C -0.0917(4) 0.2870(6) 0.4779(4) 0.060(2) Uani 1 1 d . . . . .
C34 C 0.7764(5) 0.4456(7) 0.3669(4) 0.070(3) Uani 1 1 d . . . . .
C35 C 0.4674(5) -0.0582(6) 0.6087(4) 0.074(3) Uani 1 1 d . . . . .
H35 H 0.4574 -0.1255 0.5966 0.089 Uiso 1 1 calc R U . . .
C36 C 0.4946(5) 0.1346(6) 0.6401(4) 0.058(2) Uani 1 1 d . . . . .
H36 H 0.5058 0.2014 0.6531 0.070 Uiso 1 1 calc R U . . .
C37 C -0.1151(5) 0.1633(5) 0.3917(4) 0.055(2) Uani 1 1 d . . . . .
C38 C 0.2019(5) 0.7983(6) 0.2230(4) 0.073(3) Uani 1 1 d . . . . .
H38 H 0.1938 0.8667 0.2302 0.088 Uiso 1 1 calc R U . . .
C39 C -0.0908(5) 0.1089(6) 0.3456(4) 0.061(2) Uani 1 1 d . . . . .
C40 C 0.6799(5) 0.4963(7) 0.4285(4) 0.084(3) Uani 1 1 d . . . . .
H40 H 0.6675 0.5369 0.4609 0.101 Uiso 1 1 calc R U . . .
C41 C -0.2205(5) 0.1979(6) 0.4525(4) 0.068(2) Uani 1 1 d . . . . .
H41 H -0.2725 0.1849 0.4607 0.082 Uiso 1 1 calc R U . . .
C42 C 0.1910(5) 0.6698(5) 0.1556(4) 0.064(2) Uani 1 1 d . . . . .
H42 H 0.1762 0.6440 0.1137 0.077 Uiso 1 1 calc R U . . .
C43 C 0.0341(5) 0.3708(6) 0.4987(4) 0.068(2) Uani 1 1 d . . . . .
H43 H 0.0676 0.4202 0.5228 0.082 Uiso 1 1 calc R U . . .
C44 C 0.2327(6) 0.7384(5) 0.2758(4) 0.074(3) Uani 1 1 d . . . . .
H44 H 0.2471 0.7660 0.3173 0.089 Uiso 1 1 calc R U . . .
C45 C 0.7361(6) 0.3212(7) 0.2837(4) 0.066(2) Uani 1 1 d . . . . .
C46 C -0.1720(5) 0.2680(6) 0.4875(4) 0.069(2) Uani 1 1 d . . . . .
H46 H -0.1915 0.3049 0.5185 0.083 Uiso 1 1 calc R U . . .
C47 C 0.5247(5) 0.0566(6) 0.6819(4) 0.070(2) Uani 1 1 d . . . . .
H47 H 0.5569 0.0728 0.7226 0.084 Uiso 1 1 calc R U . . .
C48 C 0.2195(5) 0.6050(5) 0.2057(4) 0.061(2) Uani 1 1 d . . . . .
H48 H 0.2236 0.5362 0.1973 0.073 Uiso 1 1 calc R U . . .
C49 C 0.8580(5) 0.4512(8) 0.3495(5) 0.089(3) Uani 1 1 d . . . . .
H49 H 0.8992 0.4950 0.3710 0.107 Uiso 1 1 calc R U . . .
C50 C 0.8151(6) 0.3287(8) 0.2677(5) 0.081(3) Uani 1 1 d . . . . .
C51 C -0.0385(5) 0.3564(6) 0.5115(4) 0.067(2) Uani 1 1 d . . . . .
H51 H -0.0540 0.3941 0.5439 0.081 Uiso 1 1 calc R U . . .
C52 C 0.5837(5) 0.3038(6) 0.3130(4) 0.067(2) Uani 1 1 d . . . . .
H52 H 0.5314 0.2970 0.3220 0.081 Uiso 1 1 calc R U . . .
C53 C 0.8699(6) 0.3938(8) 0.3040(5) 0.085(3) Uani 1 1 d . . . . .
H53 H 0.9222 0.3971 0.2946 0.102 Uiso 1 1 calc R U . . .
C54 C 0.7570(5) 0.5033(8) 0.4147(5) 0.098(3) Uani 1 1 d . . . . .
H54 H 0.7962 0.5477 0.4382 0.117 Uiso 1 1 calc R U . . .
C55 C 0.6793(7) 0.2545(7) 0.2485(5) 0.086(3) Uani 1 1 d . . . . .
C56 C 0.6037(7) 0.2479(7) 0.2669(5) 0.092(3) Uani 1 1 d . . . . .
H56 H 0.5649 0.2013 0.2454 0.111 Uiso 1 1 calc R U . . .
C57 C -0.2449(6) 0.0750(7) 0.3662(5) 0.087(3) Uani 1 1 d . . . . .
H57 H -0.2985 0.0641 0.3718 0.105 Uiso 1 1 calc R U . . .
C58 C -0.1433(6) 0.0403(7) 0.3093(4) 0.093(3) Uani 1 1 d . . . . .
H58 H -0.1267 0.0051 0.2762 0.111 Uiso 1 1 calc R U . . .
C59 C 0.8299(8) 0.2698(9) 0.2187(5) 0.108(4) Uani 1 1 d . . . . .
H59 H 0.8817 0.2731 0.2086 0.129 Uiso 1 1 calc R U . . .
C60 C -0.2174(7) 0.0235(8) 0.3210(5) 0.109(4) Uani 1 1 d . . . . .
H60 H -0.2514 -0.0257 0.2970 0.130 Uiso 1 1 calc R U . . .
C61 C 0.7718(10) 0.2066(10) 0.1841(7) 0.149(6) Uani 1 1 d . . . . .
H61 H 0.7831 0.1686 0.1501 0.179 Uiso 1 1 calc R U . . .
C62 C 0.6972(9) 0.1997(9) 0.2001(6) 0.135(5) Uani 1 1 d . . . . .
H62 H 0.6573 0.1558 0.1769 0.162 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn01 N5 2.046(5) . ?
Mn01 N1 2.055(5) . ?
Mn01 N3 2.065(5) . ?
Mn01 N2 2.082(6) . ?
Mn01 N4 2.152(5) 2_545 ?
N1 C2 1.376(8) . ?
N1 C3 1.392(8) . ?
N2 C5 1.370(8) . ?
N2 C7 1.381(8) . ?
N3 C6 1.381(8) . ?
N3 C10 1.393(8) . ?
N4 C38 1.307(8) . ?
N4 C42 1.324(8) . ?
N4 Mn01 2.152(5) 2 ?
N5 C12 1.380(8) . ?
N5 C8 1.408(8) . ?
N6 C47 1.338(9) . ?
N6 C35 1.341(9) . ?
C1 C48 1.356(9) . ?
C1 C44 1.379(9) . ?
C1 C9 1.493(9) . ?
C2 C9 1.372(9) . ?
C2 C13 1.445(9) . ?
C3 C21 1.401(9) . ?
C3 C15 1.437(9) . ?
C4 C29 1.378(9) . ?
C4 C11 1.419(9) . ?
C4 C24 1.460(10) . ?
C5 C9 1.424(9) . ?
C5 C14 1.453(8) . ?
C6 C23 1.412(9) . ?
C6 C17 1.440(9) . ?
C7 C22 1.391(9) . ?
C7 C27 1.410(9) . ?
C8 C21 1.406(9) . ?
C8 C32 1.413(9) . ?
C10 C22 1.401(9) . ?
C10 C30 1.437(9) . ?
C11 C37 1.380(9) . ?
C11 C33 1.467(10) . ?
C12 C23 1.381(9) . ?
C12 C16 1.461(9) . ?
C13 C15 1.381(9) . ?
C13 H13 0.9500 . ?
C14 C27 1.340(9) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C32 1.349(9) . ?
C16 H16 0.9500 . ?
C17 C30 1.342(9) . ?
C17 H17 0.9500 . ?
C18 C34 1.393(10) . ?
C18 C45 1.393(11) . ?
C18 C19 1.449(10) . ?
C19 C20 1.397(10) . ?
C19 C52 1.440(10) . ?
C20 C40 1.359(10) . ?
C20 C21 1.498(9) . ?
C22 C29 1.517(10) . ?
C23 C26 1.496(9) . ?
C24 C25 1.335(9) . ?
C24 H24 0.9500 . ?
C25 C39 1.442(10) . ?
C25 H25 0.9500 . ?
C26 C36 1.368(9) . ?
C26 C31 1.387(9) . ?
C27 H27 0.9500 . ?
C28 C57 1.386(11) . ?
C28 C41 1.425(11) . ?
C28 C37 1.453(10) . ?
C29 C43 1.378(10) . ?
C30 H30 0.9500 . ?
C31 C35 1.399(10) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C51 1.384(10) . ?
C33 C46 1.439(10) . ?
C34 C54 1.389(12) . ?
C34 C49 1.509(11) . ?
C35 H35 0.9500 . ?
C36 C47 1.405(10) . ?
C36 H36 0.9500 . ?
C37 C39 1.372(10) . ?
C38 C44 1.399(10) . ?
C38 H38 0.9500 . ?
C39 C58 1.393(10) . ?
C40 C54 1.401(11) . ?
C40 H40 0.9500 . ?
C41 C46 1.362(10) . ?
C41 H41 0.9500 . ?
C42 C48 1.390(10) . ?
C42 H42 0.9500 . ?
C43 C51 1.328(9) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C55 1.406(12) . ?
C45 C50 1.455(11) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C53 1.302(12) . ?
C49 H49 0.9500 . ?
C50 C53 1.383(13) . ?
C50 C59 1.390(13) . ?
C51 H51 0.9500 . ?
C52 C56 1.352(11) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C62 1.369(13) . ?
C55 C56 1.420(12) . ?
C56 H56 0.9500 . ?
C57 C60 1.363(12) . ?
C57 H57 0.9500 . ?
C58 C60 1.350(12) . ?
C58 H58 0.9500 . ?
C59 C61 1.384(15) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.381(16) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?

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
N5 Mn01 N1 89.8(2) . . ?
N5 Mn01 N3 87.5(2) . . ?
N1 Mn01 N3 162.0(2) . . ?
N5 Mn01 N2 158.9(2) . . ?
N1 Mn01 N2 87.8(2) . . ?
N3 Mn01 N2 88.4(2) . . ?
N5 Mn01 N4 105.4(2) . 2_545 ?
N1 Mn01 N4 100.2(2) . 2_545 ?
N3 Mn01 N4 97.7(2) . 2_545 ?
N2 Mn01 N4 95.6(2) . 2_545 ?
C2 N1 C3 106.4(5) . . ?
C2 N1 Mn01 126.7(4) . . ?
C3 N1 Mn01 124.9(4) . . ?
C5 N2 C7 106.2(5) . . ?
C5 N2 Mn01 125.7(4) . . ?
C7 N2 Mn01 126.6(4) . . ?
C6 N3 C10 105.6(5) . . ?
C6 N3 Mn01 126.9(4) . . ?
C10 N3 Mn01 126.9(4) . . ?
C38 N4 C42 117.1(6) . . ?
C38 N4 Mn01 121.9(5) . 2 ?
C42 N4 Mn01 120.5(5) . 2 ?
C12 N5 C8 105.6(5) . . ?
C12 N5 Mn01 128.1(4) . . ?
C8 N5 Mn01 125.7(4) . . ?
C47 N6 C35 115.6(7) . . ?
C48 C1 C44 116.9(6) . . ?
C48 C1 C9 120.3(6) . . ?
C44 C1 C9 122.8(6) . . ?
C9 C2 N1 125.5(6) . . ?
C9 C2 C13 124.9(7) . . ?
N1 C2 C13 109.6(6) . . ?
N1 C3 C21 125.6(6) . . ?
N1 C3 C15 110.4(6) . . ?
C21 C3 C15 124.0(6) . . ?
C29 C4 C11 122.1(7) . . ?
C29 C4 C24 121.8(7) . . ?
C11 C4 C24 116.1(6) . . ?
N2 C5 C9 125.2(6) . . ?
N2 C5 C14 109.9(6) . . ?
C9 C5 C14 124.8(6) . . ?
N3 C6 C23 124.8(6) . . ?
N3 C6 C17 109.7(6) . . ?
C23 C6 C17 125.1(7) . . ?
N2 C7 C22 124.2(6) . . ?
N2 C7 C27 108.8(6) . . ?
C22 C7 C27 126.9(7) . . ?
C21 C8 N5 124.9(6) . . ?
C21 C8 C32 124.9(7) . . ?
N5 C8 C32 110.1(6) . . ?
C2 C9 C5 125.4(6) . . ?
C2 C9 C1 117.5(6) . . ?
C5 C9 C1 117.0(6) . . ?
N3 C10 C22 123.8(6) . . ?
N3 C10 C30 109.5(6) . . ?
C22 C10 C30 126.7(7) . . ?
C37 C11 C4 121.7(7) . . ?
C37 C11 C33 119.9(7) . . ?
C4 C11 C33 118.4(6) . . ?
N5 C12 C23 125.4(6) . . ?
N5 C12 C16 109.0(6) . . ?
C23 C12 C16 125.6(7) . . ?
C15 C13 C2 107.5(6) . . ?
C15 C13 H13 126.2 . . ?
C2 C13 H13 126.2 . . ?
C27 C14 C5 105.1(6) . . ?
C27 C14 H14 127.4 . . ?
C5 C14 H14 127.4 . . ?
C13 C15 C3 106.1(6) . . ?
C13 C15 H15 126.9 . . ?
C3 C15 H15 126.9 . . ?
C32 C16 C12 107.3(7) . . ?
C32 C16 H16 126.3 . . ?
C12 C16 H16 126.3 . . ?
C30 C17 C6 107.6(7) . . ?
C30 C17 H17 126.2 . . ?
C6 C17 H17 126.2 . . ?
C34 C18 C45 122.3(8) . . ?
C34 C18 C19 117.7(8) . . ?
C45 C18 C19 120.0(7) . . ?
C20 C19 C52 122.4(7) . . ?
C20 C19 C18 121.0(7) . . ?
C52 C19 C18 116.6(7) . . ?
C40 C20 C19 118.9(7) . . ?
C40 C20 C21 121.3(7) . . ?
C19 C20 C21 119.8(6) . . ?
C3 C21 C8 125.5(6) . . ?
C3 C21 C20 118.3(6) . . ?
C8 C21 C20 116.0(6) . . ?
C7 C22 C10 127.8(7) . . ?
C7 C22 C29 116.4(6) . . ?
C10 C22 C29 115.8(6) . . ?
C12 C23 C6 124.9(6) . . ?
C12 C23 C26 117.3(7) . . ?
C6 C23 C26 117.7(6) . . ?
C25 C24 C4 120.8(7) . . ?
C25 C24 H24 119.6 . . ?
C4 C24 H24 119.6 . . ?
C24 C25 C39 121.8(7) . . ?
C24 C25 H25 119.1 . . ?
C39 C25 H25 119.1 . . ?
C36 C26 C31 117.6(7) . . ?
C36 C26 C23 120.2(6) . . ?
C31 C26 C23 122.2(6) . . ?
C14 C27 C7 109.9(7) . . ?
C14 C27 H27 125.1 . . ?
C7 C27 H27 125.1 . . ?
C57 C28 C41 122.0(8) . . ?
C57 C28 C37 118.8(8) . . ?
C41 C28 C37 119.1(7) . . ?
C43 C29 C4 115.7(7) . . ?
C43 C29 C22 123.0(7) . . ?
C4 C29 C22 121.3(7) . . ?
C17 C30 C10 107.5(7) . . ?
C17 C30 H30 126.2 . . ?
C10 C30 H30 126.2 . . ?
C26 C31 C35 119.1(7) . . ?
C26 C31 H31 120.5 . . ?
C35 C31 H31 120.5 . . ?
C16 C32 C8 107.9(7) . . ?
C16 C32 H32 126.0 . . ?
C8 C32 H32 126.0 . . ?
C51 C33 C46 124.5(8) . . ?
C51 C33 C11 116.9(7) . . ?
C46 C33 C11 118.6(7) . . ?
C54 C34 C18 120.4(8) . . ?
C54 C34 C49 122.5(9) . . ?
C18 C34 C49 117.1(8) . . ?
N6 C35 C31 124.2(7) . . ?
N6 C35 H35 117.9 . . ?
C31 C35 H35 117.9 . . ?
C26 C36 C47 119.7(7) . . ?
C26 C36 H36 120.2 . . ?
C47 C36 H36 120.2 . . ?
C39 C37 C11 121.5(8) . . ?
C39 C37 C28 118.3(7) . . ?
C11 C37 C28 120.1(8) . . ?
N4 C38 C44 124.1(7) . . ?
N4 C38 H38 117.9 . . ?
C44 C38 H38 117.9 . . ?
C37 C39 C58 120.5(8) . . ?
C37 C39 C25 118.0(7) . . ?
C58 C39 C25 121.5(8) . . ?
C20 C40 C54 121.7(9) . . ?
C20 C40 H40 119.2 . . ?
C54 C40 H40 119.2 . . ?
C46 C41 C28 121.5(8) . . ?
C46 C41 H41 119.3 . . ?
C28 C41 H41 119.3 . . ?
N4 C42 C48 122.2(7) . . ?
N4 C42 H42 118.9 . . ?
C48 C42 H42 118.9 . . ?
C51 C43 C29 126.3(8) . . ?
C51 C43 H43 116.8 . . ?
C29 C43 H43 116.8 . . ?
C1 C44 C38 118.5(7) . . ?
C1 C44 H44 120.7 . . ?
C38 C44 H44 120.7 . . ?
C18 C45 C55 122.9(9) . . ?
C18 C45 C50 119.3(9) . . ?
C55 C45 C50 117.7(9) . . ?
C41 C46 C33 120.7(8) . . ?
C41 C46 H46 119.6 . . ?
C33 C46 H46 119.6 . . ?
N6 C47 C36 123.8(8) . . ?
N6 C47 H47 118.1 . . ?
C36 C47 H47 118.1 . . ?
C1 C48 C42 121.1(7) . . ?
C1 C48 H48 119.5 . . ?
C42 C48 H48 119.5 . . ?
C53 C49 C34 117.5(9) . . ?
C53 C49 H49 121.2 . . ?
C34 C49 H49 121.2 . . ?
C53 C50 C59 125.7(11) . . ?
C53 C50 C45 116.2(10) . . ?
C59 C50 C45 118.1(11) . . ?
C43 C51 C33 120.6(8) . . ?
C43 C51 H51 119.7 . . ?
C33 C51 H51 119.7 . . ?
C56 C52 C19 120.7(9) . . ?
C56 C52 H52 119.7 . . ?
C19 C52 H52 119.7 . . ?
C49 C53 C50 127.5(10) . . ?
C49 C53 H53 116.2 . . ?
C50 C53 H53 116.2 . . ?
C34 C54 C40 120.3(8) . . ?
C34 C54 H54 119.8 . . ?
C40 C54 H54 119.8 . . ?
C62 C55 C45 121.2(11) . . ?
C62 C55 C56 123.1(11) . . ?
C45 C55 C56 115.7(9) . . ?
C52 C56 C55 124.0(10) . . ?
C52 C56 H56 118.0 . . ?
C55 C56 H56 118.0 . . ?
C60 C57 C28 120.1(10) . . ?
C60 C57 H57 120.0 . . ?
C28 C57 H57 120.0 . . ?
C60 C58 C39 120.3(9) . . ?
C60 C58 H58 119.8 . . ?
C39 C58 H58 119.8 . . ?
C61 C59 C50 122.5(12) . . ?
C61 C59 H59 118.7 . . ?
C50 C59 H59 118.7 . . ?
C58 C60 C57 121.8(10) . . ?
C58 C60 H60 119.1 . . ?
C57 C60 H60 119.1 . . ?
C62 C61 C59 118.7(13) . . ?
C62 C61 H61 120.6 . . ?
C59 C61 H61 120.6 . . ?
C55 C62 C61 121.7(13) . . ?
C55 C62 H62 119.2 . . ?
C61 C62 H62 119.2 . . ?

# SQUEEZE RESULTS (Version =  30715)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 324 92 'disordered DMF '
2 0.500 0.500 0.000 324 92 'disordered DMF '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

# start Validation Reply Form
_vrf_THETM01_gs30_sq             
;
PROBLEM:
RESPONSE:
The available crystals diffracted poorly and did not provide
significant intensity data beyond theta=23 deg.
;
# end Validation Replt Form

_refine_diff_density_max         0.779
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.093



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_gs33_sq
_database_code_depnum_ccdc_archive 'CCDC 1573814'
_audit_update_record             
;
2017-09-11 deposited with the CCDC.
2017-10-30 downloaded from the CCDC.
;

# THIS IS A PRELIMINARY MODEL OF THIS STRUCTURE

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H34 N6 Zn'
_chemical_formula_sum            'C58 H34 N6 Zn'
_chemical_formula_weight         880.28

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'
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                   13.2582(5)
_cell_length_b                   14.3270(5)
_cell_length_c                   14.2378(5)
_cell_angle_alpha                90
_cell_angle_beta                 115.8280(10)
_cell_angle_gamma                90
_cell_volume                     2434.31(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    3792
_cell_measurement_theta_min      2.13
_cell_measurement_theta_max      26.4

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_F_000             908
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.548
_shelx_estimated_absorpt_T_min   0.880
_shelx_estimated_absorpt_T_max   0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_process_details   'SADABS, Bruker-AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS micro-focus'
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '1 deg. φ and ω scans'
_diffrn_detector_area_resol_mean 1.75
_diffrn_reflns_number            19382
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.132
_diffrn_reflns_theta_max         26.390
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4961
_reflns_number_gt                3792
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex2, Bruker-AXS'
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4961
_refine_ls_number_parameters     230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1502
_refine_ls_R_factor_gt           0.1260
_refine_ls_wR_factor_ref         0.3807
_refine_ls_wR_factor_gt          0.3706
_refine_ls_goodness_of_fit_ref   2.797
_refine_ls_restrained_S_all      2.797
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.007

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 0.5000 0.5000 0.0214(4) Uani 1 2 d S . P . .
N1 N 0.5162(5) 0.8863(4) 0.8887(4) 0.0312(13) Uani 1 1 d . . . . .
N2 N 0.6251(4) 0.5605(4) 0.6310(4) 0.0254(12) Uani 1 1 d . . . . .
N3 N 0.3843(4) 0.5872(3) 0.5166(4) 0.0237(12) Uani 1 1 d . . . . .
C1 C 0.6132(5) 0.6296(4) 0.6910(5) 0.0254(14) Uani 1 1 d . . . . .
C2 C 0.7232(6) 0.6473(5) 0.7784(5) 0.0362(17) Uani 1 1 d . . . . .
H2 H 0.7395 0.6921 0.8322 0.043 Uiso 1 1 calc R U . . .
C3 C 0.5115(6) 0.6729(4) 0.6751(5) 0.0282(15) Uani 1 1 d . . . . .
C4 C 0.2719(6) 0.5886(5) 0.4493(5) 0.0354(17) Uani 1 1 d . . . . .
C5 C 0.4058(6) 0.6523(5) 0.5922(5) 0.0287(15) Uani 1 1 d . . . . .
C6 C 0.7362(5) 0.5342(5) 0.6775(5) 0.0304(15) Uani 1 1 d . . . . .
C7 C 0.5301(7) 0.7953(5) 0.9143(5) 0.0386(18) Uani 1 1 d . . . . .
H7 H 0.5421 0.7784 0.9829 0.046 Uiso 1 1 calc R U . . .
C8 C 0.5167(5) 0.7455(4) 0.7494(4) 0.0291(16) Uani 1 1 d . . . . .
C9 C 0.7940(6) 0.5902(6) 0.7682(6) 0.0431(19) Uani 1 1 d . . . . .
H9 H 0.8716 0.5864 0.8138 0.052 Uiso 1 1 calc R U . . .
C10 C 0.2182(5) 0.5377(6) 0.3605(5) 0.0341(16) Uani 1 1 d . . . . .
C11 C 0.5282(7) 0.7263(5) 0.8484(5) 0.0373(17) Uani 1 1 d . . . . .
H11 H 0.5348 0.6632 0.8710 0.045 Uiso 1 1 calc R U . . .
C12 C 0.3013(7) 0.7001(6) 0.5719(6) 0.054(2) Uani 1 1 d . . . . .
H12 H 0.2915 0.7484 0.6129 0.065 Uiso 1 1 calc R U . . .
C13 C 0.2229(7) 0.6639(6) 0.4863(6) 0.055(2) Uani 1 1 d . . . . .
H13 H 0.1468 0.6834 0.4537 0.066 Uiso 1 1 calc R U . . .
C14 C 0.5126(10) 0.9066(5) 0.7962(7) 0.063(3) Uani 1 1 d . . . . .
H14 H 0.5121 0.9705 0.7783 0.076 Uiso 1 1 calc R U . . .
C15 C 0.5095(10) 0.8400(5) 0.7242(7) 0.062(3) Uani 1 1 d . . . . .
H15 H 0.5025 0.8589 0.6576 0.074 Uiso 1 1 calc R U . . .
C16 C -0.0980(14) 0.7933(12) -0.0120(14) 0.126(6) Uani 1 1 d . . . . .
H16 H -0.1004 0.8286 -0.0694 0.152 Uiso 1 1 d R U . . .
C17 C 0.0981(10) 0.5760(9) 0.2849(9) 0.084(3) Uiso 1 1 d . . . . .
C18 C 0.1021(11) 0.6418(9) 0.2004(10) 0.089(3) Uiso 1 1 d . . . . .
H18 H 0.1698 0.6539 0.1949 0.107 Uiso 1 1 d R U . . .
C19 C -0.0016(11) 0.6832(9) 0.1313(10) 0.088(4) Uiso 1 1 d . . . . .
C20 C -0.0024(15) 0.7381(12) 0.0524(13) 0.117(5) Uiso 1 1 d . . . . .
H20 H 0.0623 0.7399 0.0397 0.141 Uiso 1 1 d R U . . .
C21 C -0.1862(12) 0.7920(10) 0.0146(11) 0.094(4) Uiso 1 1 d . . . . .
H21 H -0.2486 0.8321 -0.0202 0.112 Uiso 1 1 d R U . . .
C22 C -0.1837(12) 0.7331(11) 0.0910(11) 0.106(4) Uiso 1 1 d . . . . .
H22 H -0.2479 0.7313 0.1044 0.127 Uiso 1 1 d R U . . .
C23 C -0.0919(11) 0.6742(10) 0.1516(11) 0.095(4) Uiso 1 1 d . . . . .
C24 C -0.0998(12) 0.6145(10) 0.2268(12) 0.102(4) Uiso 1 1 d . . . . .
C25 C -0.1911(18) 0.6025(14) 0.2460(16) 0.147(6) Uiso 1 1 d . . . . .
H25 H -0.2563 0.6392 0.2097 0.176 Uiso 1 1 d R U . . .
C26 C -0.189(2) 0.532(2) 0.324(2) 0.177(9) Uiso 1 1 d . . . . .
H26 H -0.2554 0.5187 0.3312 0.213 Uiso 1 1 d R U . . .
C27 C -0.094(2) 0.4878(17) 0.385(2) 0.182(11) Uiso 1 1 d . . . . .
H27 H -0.0922 0.4453 0.4371 0.219 Uiso 1 1 d R U . . .
C28 C 0.0081(12) 0.5711(11) 0.3024(11) 0.101(4) Uiso 1 1 d . . . . .
C29 C 0.0140(16) 0.5070(10) 0.3691(14) 0.105(5) Uiso 1 1 d . . . . .
H29 H 0.0811 0.4729 0.4067 0.126 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N3 2.070(5) 3_666 ?
Zn1 N3 2.070(5) . ?
Zn1 N2 2.070(5) 3_666 ?
Zn1 N2 2.070(5) . ?
Zn1 N1 2.348(5) 4_575 ?
Zn1 N1 2.348(5) 2_646 ?
N1 C14 1.329(10) . ?
N1 C7 1.344(9) . ?
N1 Zn1 2.348(5) 2_656 ?
N2 C1 1.361(8) . ?
N2 C6 1.379(8) . ?
N3 C5 1.357(8) . ?
N3 C4 1.376(8) . ?
C1 C3 1.410(10) . ?
C1 C2 1.469(9) . ?
C2 C9 1.299(11) . ?
C2 H2 0.9500 . ?
C3 C5 1.415(10) . ?
C3 C8 1.464(9) . ?
C4 C10 1.361(10) . ?
C4 C13 1.471(11) . ?
C5 C12 1.457(10) . ?
C6 C10 1.414(11) 3_666 ?
C6 C9 1.428(10) . ?
C7 C11 1.355(10) . ?
C7 H7 0.9500 . ?
C8 C11 1.379(9) . ?
C8 C15 1.393(10) . ?
C9 H9 0.9500 . ?
C10 C6 1.414(11) 3_666 ?
C10 C17 1.582(13) . ?
C11 H11 0.9500 . ?
C12 C13 1.315(12) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.388(11) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.38(2) . ?
C16 C20 1.43(2) . ?
C16 H16 0.9500 . ?
C17 C28 1.324(17) . ?
C17 C18 1.547(17) . ?
C18 C19 1.425(17) . ?
C18 H18 0.9500 . ?
C19 C23 1.355(17) . ?
C19 C20 1.368(19) . ?
C20 H20 0.9500 . ?
C21 C22 1.366(19) . ?
C21 H21 0.9500 . ?
C22 C23 1.422(19) . ?
C22 H22 0.9500 . ?
C23 C24 1.409(19) . ?
C24 C25 1.36(2) . ?
C24 C28 1.500(19) . ?
C25 C26 1.50(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.33(3) . ?
C26 H26 0.9500 . ?
C27 C29 1.57(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.298(19) . ?
C29 H29 0.9500 . ?

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
N3 Zn1 N3 180.0 3_666 . ?
N3 Zn1 N2 89.3(2) 3_666 3_666 ?
N3 Zn1 N2 90.7(2) . 3_666 ?
N3 Zn1 N2 90.7(2) 3_666 . ?
N3 Zn1 N2 89.3(2) . . ?
N2 Zn1 N2 180.0 3_666 . ?
N3 Zn1 N1 92.9(2) 3_666 4_575 ?
N3 Zn1 N1 87.1(2) . 4_575 ?
N2 Zn1 N1 87.5(2) 3_666 4_575 ?
N2 Zn1 N1 92.5(2) . 4_575 ?
N3 Zn1 N1 87.1(2) 3_666 2_646 ?
N3 Zn1 N1 92.9(2) . 2_646 ?
N2 Zn1 N1 92.5(2) 3_666 2_646 ?
N2 Zn1 N1 87.5(2) . 2_646 ?
N1 Zn1 N1 180.00(19) 4_575 2_646 ?
C14 N1 C7 115.0(6) . . ?
C14 N1 Zn1 122.9(5) . 2_656 ?
C7 N1 Zn1 122.1(4) . 2_656 ?
C1 N2 C6 106.8(5) . . ?
C1 N2 Zn1 127.1(4) . . ?
C6 N2 Zn1 126.0(4) . . ?
C5 N3 C4 109.4(5) . . ?
C5 N3 Zn1 126.5(4) . . ?
C4 N3 Zn1 124.1(4) . . ?
N2 C1 C3 125.7(6) . . ?
N2 C1 C2 108.3(6) . . ?
C3 C1 C2 125.9(6) . . ?
C9 C2 C1 107.2(6) . . ?
C9 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
C1 C3 C5 124.9(6) . . ?
C1 C3 C8 117.1(6) . . ?
C5 C3 C8 118.0(6) . . ?
C10 C4 N3 127.4(6) . . ?
C10 C4 C13 126.3(7) . . ?
N3 C4 C13 106.0(6) . . ?
N3 C5 C3 126.4(6) . . ?
N3 C5 C12 108.2(6) . . ?
C3 C5 C12 125.3(6) . . ?
N2 C6 C10 124.1(6) . 3_666 ?
N2 C6 C9 108.7(6) . . ?
C10 C6 C9 127.3(6) 3_666 . ?
N1 C7 C11 124.1(6) . . ?
N1 C7 H7 118.0 . . ?
C11 C7 H7 118.0 . . ?
C11 C8 C15 115.0(6) . . ?
C11 C8 C3 123.2(6) . . ?
C15 C8 C3 121.9(6) . . ?
C2 C9 C6 109.0(6) . . ?
C2 C9 H9 125.5 . . ?
C6 C9 H9 125.5 . . ?
C4 C10 C6 127.4(6) . 3_666 ?
C4 C10 C17 114.2(7) . . ?
C6 C10 C17 117.6(7) 3_666 . ?
C7 C11 C8 121.5(6) . . ?
C7 C11 H11 119.2 . . ?
C8 C11 H11 119.3 . . ?
C13 C12 C5 107.4(7) . . ?
C13 C12 H12 126.3 . . ?
C5 C12 H12 126.3 . . ?
C12 C13 C4 109.1(7) . . ?
C12 C13 H13 125.5 . . ?
C4 C13 H13 125.5 . . ?
N1 C14 C15 124.0(7) . . ?
N1 C14 H14 118.0 . . ?
C15 C14 H14 118.0 . . ?
C14 C15 C8 120.1(7) . . ?
C14 C15 H15 120.0 . . ?
C8 C15 H15 120.0 . . ?
C21 C16 C20 115.9(15) . . ?
C21 C16 H16 122.0 . . ?
C20 C16 H16 122.1 . . ?
C28 C17 C18 121.2(11) . . ?
C28 C17 C10 125.2(11) . . ?
C18 C17 C10 112.1(9) . . ?
C19 C18 C17 116.2(11) . . ?
C19 C18 H18 122.0 . . ?
C17 C18 H18 121.9 . . ?
C23 C19 C20 122.6(13) . . ?
C23 C19 C18 119.3(13) . . ?
C20 C19 C18 117.8(13) . . ?
C19 C20 C16 122.0(16) . . ?
C19 C20 H20 119.1 . . ?
C16 C20 H20 118.9 . . ?
C22 C21 C16 119.9(14) . . ?
C22 C21 H21 120.1 . . ?
C16 C21 H21 120.0 . . ?
C21 C22 C23 124.5(14) . . ?
C21 C22 H22 117.7 . . ?
C23 C22 H22 117.8 . . ?
C19 C23 C24 125.8(13) . . ?
C19 C23 C22 114.6(14) . . ?
C24 C23 C22 119.6(13) . . ?
C25 C24 C23 126.5(15) . . ?
C25 C24 C28 117.1(15) . . ?
C23 C24 C28 115.7(13) . . ?
C24 C25 C26 120(2) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C27 C26 C25 121(3) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 C29 119(3) . . ?
C26 C27 H27 120.6 . . ?
C29 C27 H27 120.6 . . ?
C29 C28 C17 113.8(15) . . ?
C29 C28 C24 123.6(15) . . ?
C17 C28 C24 119.9(13) . . ?
C28 C29 C27 117.5(18) . . ?
C28 C29 H29 121.3 . . ?
C27 C29 H29 121.2 . . ?

# SQUEEZE RESULTS (Version =  30715)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.007 0.500 0.000 304 83 'disordered DMF '
2 0.003 0.000 0.500 304 83 'disordered DMF '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

# start Validation Reply Form
_vrf_PLAT201_gs33_sq             
;
PROBLEM:
RESPONSE:
This refinement provides only a preliminary model of the
structure, due to poor quality of the crystals and inability
to refine properly the disorder of the phenathryl residue.
;
_vrf_PLAT934_gs33_sq             
;
PROBLEM:
RESPONSE:
This refinement provides only a preliminary model of the
structure, due to poor quality of the crystals and inability
to refine properly the disorder of the phenathryl residue.
;
# end Validation Reply Form

_refine_diff_density_max         2.652
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.184



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_gs28_sq
_database_code_depnum_ccdc_archive 'CCDC 1573815'
_audit_update_record             
;
2017-09-11 deposited with the CCDC.
2017-10-30 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         'C62 H34 Co N6'
_chemical_formula_sum            'C62 H34 Co N6'
_chemical_formula_weight         921.88

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'
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/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   16.8011(19)
_cell_length_b                   13.6677(15)
_cell_length_c                   21.395(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.239(4)
_cell_angle_gamma                90
_cell_volume                     4782.4(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    4579
_cell_measurement_theta_min      1.94
_cell_measurement_theta_max      23.3

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_F_000             1900
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.407
_shelx_estimated_absorpt_T_min   0.930
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS micro-focus'
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '1 deg. φ and ω scans'
_diffrn_detector_area_resol_mean 1.75
_diffrn_reflns_number            22434
_diffrn_reflns_av_unetI/netI     0.0877
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.942
_diffrn_reflns_theta_max         23.336
_diffrn_reflns_theta_full        23.336
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             6839
_reflns_number_gt                4579
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.

 The structure contains disordered molecules of the DMF
 crystallization solvent, the position of which could not
 be determined reliably. Their contribution to the diffraction
 data was subtracted by the Squeeze technique, using the
 PLATON software (Spek, 2015).
;

_computing_data_collection       'Apex2, Bruker-AXS'
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0831P)²+3.4240P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0044(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6839
_refine_ls_number_parameters     623
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_ref         0.1652
_refine_ls_wR_factor_gt          0.1469
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.34259(3) 0.36830(4) 0.41474(3) 0.0199(2) Uani 1 1 d . . . . .
N1 N 0.3964(2) 0.4819(3) 0.37647(18) 0.0350(10) Uani 1 1 d . . . . .
N2 N 0.2340(2) 0.4461(3) 0.39073(18) 0.0334(10) Uani 1 1 d . . . . .
N3 N 0.2928(2) 0.2836(3) 0.47636(18) 0.0351(10) Uani 1 1 d . . . . .
N4 N 0.1840(2) 0.7695(3) 0.16531(19) 0.0366(10) Uani 1 1 d . . . . .
N5 N 0.4562(2) 0.3249(3) 0.46641(18) 0.0349(10) Uani 1 1 d . . . . .
N6 N 0.5106(3) -0.0371(4) 0.6659(2) 0.0574(13) Uani 1 1 d . . . . .
C1 C 0.2420(3) 0.6402(4) 0.2673(2) 0.0339(12) Uani 1 1 d . . . . .
C2 C 0.3577(3) 0.5518(4) 0.3350(2) 0.0362(12) Uani 1 1 d . . . . .
C3 C 0.4789(3) 0.4863(4) 0.3752(2) 0.0374(12) Uani 1 1 d . . . . .
C4 C 0.0137(3) 0.2517(3) 0.4168(2) 0.0342(12) Uani 1 1 d . . . . .
C5 C 0.2161(3) 0.5212(4) 0.3475(2) 0.0331(12) Uani 1 1 d . . . . .
C6 C 0.3320(3) 0.2131(4) 0.5182(2) 0.0346(12) Uani 1 1 d . . . . .
C7 C 0.1602(3) 0.4176(4) 0.4035(2) 0.0387(12) Uani 1 1 d . . . . .
C8 C 0.5300(3) 0.3563(4) 0.4553(2) 0.0366(12) Uani 1 1 d . . . . .
C9 C 0.2736(3) 0.5699(3) 0.3198(2) 0.0335(12) Uani 1 1 d . . . . .
C10 C 0.2108(3) 0.2782(4) 0.4774(2) 0.0408(13) Uani 1 1 d . . . . .
C11 C -0.0650(3) 0.2321(3) 0.4263(2) 0.0356(12) Uani 1 1 d . . . . .
C12 C 0.4746(3) 0.2519(4) 0.5114(2) 0.0360(12) Uani 1 1 d . . . . .
C13 C 0.4164(3) 0.6029(4) 0.3062(2) 0.0424(13) Uani 1 1 d . . . . .
H13 H 0.4051 0.6539 0.2753 0.051 Uiso 1 1 calc R U . . .
C14 C 0.1300(3) 0.5414(4) 0.3329(2) 0.0413(13) Uani 1 1 d . . . . .
H14 H 0.1022 0.5901 0.3043 0.050 Uiso 1 1 calc R U . . .
C15 C 0.4904(3) 0.5632(4) 0.3322(2) 0.0455(14) Uani 1 1 d . . . . .
H15 H 0.5410 0.5827 0.3236 0.055 Uiso 1 1 calc R U . . .
C16 C 0.5622(3) 0.2379(4) 0.5298(2) 0.0428(13) Uani 1 1 d . . . . .
H16 H 0.5909 0.1921 0.5601 0.051 Uiso 1 1 calc R U . . .
C17 C 0.2730(3) 0.1621(4) 0.5459(3) 0.0463(14) Uani 1 1 d . . . . .
H17 H 0.2841 0.1102 0.5762 0.056 Uiso 1 1 calc R U . . .
C18 C 0.7209(3) 0.3818(4) 0.3342(3) 0.0468(14) Uani 1 1 d . . . . .
C19 C 0.6429(3) 0.3742(4) 0.3492(2) 0.0399(13) Uani 1 1 d . . . . .
C20 C 0.6232(3) 0.4343(4) 0.3963(2) 0.0425(13) Uani 1 1 d . . . . .
C21 C 0.5399(3) 0.4270(4) 0.4105(2) 0.0387(13) Uani 1 1 d . . . . .
C22 C 0.1492(3) 0.3396(4) 0.4434(2) 0.0416(13) Uani 1 1 d . . . . .
C23 C 0.4166(3) 0.1966(4) 0.5345(2) 0.0376(12) Uani 1 1 d . . . . .
C24 C 0.0403(3) 0.1943(4) 0.3670(2) 0.0454(14) Uani 1 1 d . . . . .
H24 H 0.0927 0.2053 0.3587 0.055 Uiso 1 1 calc R U . . .
C25 C -0.0096(3) 0.1264(4) 0.3334(2) 0.0465(14) Uani 1 1 d . . . . .
H25 H 0.0084 0.0911 0.3010 0.056 Uiso 1 1 calc R U . . .
C26 C 0.4487(3) 0.1155(4) 0.5800(2) 0.0378(12) Uani 1 1 d . . . . .
C27 C 0.0959(3) 0.4779(4) 0.3675(2) 0.0434(13) Uani 1 1 d . . . . .
H27 H 0.0396 0.4738 0.3680 0.052 Uiso 1 1 calc R U . . .
C28 C -0.1955(3) 0.1406(4) 0.4033(3) 0.0444(14) Uani 1 1 d . . . . .
C29 C 0.0633(3) 0.3221(4) 0.4518(3) 0.0465(14) Uani 1 1 d . . . . .
C30 C 0.1990(3) 0.2021(4) 0.5205(3) 0.0481(14) Uani 1 1 d . . . . .
H30 H 0.1484 0.1833 0.5296 0.058 Uiso 1 1 calc R U . . .
C31 C 0.4340(3) 0.0184(4) 0.5630(3) 0.0488(14) Uani 1 1 d . . . . .
H31 H 0.4022 0.0017 0.5217 0.059 Uiso 1 1 calc R U . . .
C32 C 0.5955(3) 0.3026(4) 0.4953(2) 0.0425(13) Uani 1 1 d . . . . .
H32 H 0.6521 0.3109 0.4973 0.051 Uiso 1 1 calc R U . . .
C33 C -0.0933(3) 0.2879(4) 0.4746(3) 0.0476(14) Uani 1 1 d . . . . .
C34 C 0.7784(3) 0.4491(5) 0.3674(3) 0.0580(17) Uani 1 1 d . . . . .
C35 C 0.4663(3) -0.0551(4) 0.6071(3) 0.0563(16) Uani 1 1 d . . . . .
H35 H 0.4562 -0.1214 0.5943 0.068 Uiso 1 1 calc R U . . .
C36 C 0.4961(3) 0.1339(4) 0.6401(3) 0.0482(14) Uani 1 1 d . . . . .
H36 H 0.5091 0.1995 0.6535 0.058 Uiso 1 1 calc R U . . .
C37 C -0.1160(3) 0.1607(4) 0.3917(3) 0.0463(14) Uani 1 1 d . . . . .
C38 C 0.2070(4) 0.8007(4) 0.2253(3) 0.0654(18) Uani 1 1 d . . . . .
H38 H 0.2028 0.8687 0.2332 0.078 Uiso 1 1 calc R U . . .
C39 C -0.0886(3) 0.1051(4) 0.3444(3) 0.0509(15) Uani 1 1 d . . . . .
C40 C 0.6805(3) 0.4998(5) 0.4280(3) 0.0594(17) Uani 1 1 d . . . . .
H40 H 0.6674 0.5410 0.4599 0.071 Uiso 1 1 calc R U . . .
C41 C -0.2209(3) 0.1967(4) 0.4508(3) 0.0541(16) Uani 1 1 d . . . . .
H41 H -0.2733 0.1845 0.4588 0.065 Uiso 1 1 calc R U . . .
C42 C 0.1870(3) 0.6745(4) 0.1561(3) 0.0545(16) Uani 1 1 d . . . . .
H42 H 0.1693 0.6500 0.1136 0.065 Uiso 1 1 calc R U . . .
C43 C 0.0332(3) 0.3745(4) 0.4967(3) 0.0524(15) Uani 1 1 d . . . . .
H43 H 0.0664 0.4240 0.5208 0.063 Uiso 1 1 calc R U . . .
C44 C 0.2368(4) 0.7401(4) 0.2768(3) 0.0675(18) Uani 1 1 d . . . . .
H44 H 0.2538 0.7668 0.3187 0.081 Uiso 1 1 calc R U . . .
C45 C 0.7409(4) 0.3212(5) 0.2861(3) 0.0559(16) Uani 1 1 d . . . . .
C46 C -0.1730(3) 0.2675(4) 0.4854(3) 0.0575(16) Uani 1 1 d . . . . .
H46 H -0.1925 0.3035 0.5168 0.069 Uiso 1 1 calc R U . . .
C47 C 0.5252(3) 0.0574(5) 0.6813(3) 0.0577(16) Uani 1 1 d . . . . .
H47 H 0.5573 0.0726 0.7228 0.069 Uiso 1 1 calc R U . . .
C48 C 0.2150(4) 0.6087(4) 0.2054(3) 0.0580(16) Uani 1 1 d . . . . .
H48 H 0.2155 0.5407 0.1962 0.070 Uiso 1 1 calc R U . . .
C49 C 0.8592(3) 0.4559(6) 0.3514(3) 0.071(2) Uani 1 1 d . . . . .
H49 H 0.8994 0.5001 0.3739 0.085 Uiso 1 1 calc R U . . .
C50 C 0.8203(4) 0.3306(5) 0.2709(3) 0.0656(19) Uani 1 1 d . . . . .
C51 C -0.0424(3) 0.3575(4) 0.5077(3) 0.0577(16) Uani 1 1 d . . . . .
H51 H -0.0602 0.3952 0.5393 0.069 Uiso 1 1 calc R U . . .
C52 C 0.5878(3) 0.3021(4) 0.3148(3) 0.0550(15) Uani 1 1 d . . . . .
H52 H 0.5355 0.2943 0.3242 0.066 Uiso 1 1 calc R U . . .
C53 C 0.8747(4) 0.3993(6) 0.3053(3) 0.073(2) Uani 1 1 d . . . . .
H53 H 0.9265 0.4059 0.2949 0.088 Uiso 1 1 calc R U . . .
C54 C 0.7574(3) 0.5068(6) 0.4141(3) 0.074(2) Uani 1 1 d . . . . .
H54 H 0.7961 0.5521 0.4372 0.089 Uiso 1 1 calc R U . . .
C55 C 0.6855(4) 0.2538(5) 0.2530(3) 0.0743(19) Uani 1 1 d . . . . .
C56 C 0.6082(4) 0.2455(5) 0.2697(3) 0.081(2) Uani 1 1 d . . . . .
H56 H 0.5701 0.1984 0.2482 0.097 Uiso 1 1 calc R U . . .
C57 C -0.2427(4) 0.0681(5) 0.3682(3) 0.0681(19) Uani 1 1 d . . . . .
H57 H -0.2957 0.0553 0.3749 0.082 Uiso 1 1 calc R U . . .
C58 C -0.1392(4) 0.0324(5) 0.3119(3) 0.079(2) Uani 1 1 d . . . . .
H58 H -0.1213 -0.0055 0.2805 0.094 Uiso 1 1 calc R U . . .
C59 C 0.8370(5) 0.2714(6) 0.2227(4) 0.083(2) Uani 1 1 d . . . . .
H59 H 0.8889 0.2768 0.2124 0.100 Uiso 1 1 calc R U . . .
C60 C -0.2142(4) 0.0142(6) 0.3239(4) 0.095(3) Uani 1 1 d . . . . .
H60 H -0.2472 -0.0366 0.3011 0.114 Uiso 1 1 calc R U . . .
C61 C 0.7831(6) 0.2072(7) 0.1902(5) 0.113(3) Uani 1 1 d . . . . .
H61 H 0.7973 0.1680 0.1577 0.135 Uiso 1 1 calc R U . . .
C62 C 0.7057(6) 0.1974(6) 0.2038(4) 0.109(3) Uani 1 1 d . . . . .
H62 H 0.6670 0.1529 0.1798 0.131 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.059(4) . ?
Co1 N5 2.062(4) . ?
Co1 N3 2.070(4) . ?
Co1 N2 2.072(4) . ?
Co1 N4 2.146(4) 2_545 ?
N1 C2 1.363(6) . ?
N1 C3 1.392(6) . ?
N2 C5 1.367(6) . ?
N2 C7 1.386(6) . ?
N3 C6 1.375(6) . ?
N3 C10 1.385(6) . ?
N4 C42 1.317(6) . ?
N4 C38 1.322(6) . ?
N4 Co1 2.146(4) 2 ?
N5 C12 1.373(6) . ?
N5 C8 1.382(6) . ?
N6 C35 1.330(7) . ?
N6 C47 1.342(7) . ?
C1 C48 1.366(7) . ?
C1 C44 1.387(7) . ?
C1 C9 1.481(7) . ?
C2 C9 1.399(6) . ?
C2 C13 1.456(7) . ?
C3 C21 1.387(7) . ?
C3 C15 1.439(7) . ?
C4 C29 1.376(7) . ?
C4 C11 1.409(6) . ?
C4 C24 1.471(7) . ?
C5 C9 1.412(6) . ?
C5 C14 1.436(6) . ?
C6 C23 1.403(6) . ?
C6 C17 1.445(7) . ?
C7 C22 1.404(7) . ?
C7 C27 1.434(7) . ?
C8 C21 1.398(7) . ?
C8 C32 1.432(7) . ?
C10 C22 1.399(7) . ?
C10 C30 1.433(7) . ?
C11 C37 1.395(7) . ?
C11 C33 1.450(7) . ?
C12 C23 1.409(7) . ?
C12 C16 1.447(6) . ?
C13 C15 1.353(7) . ?
C13 H13 0.9500 . ?
C14 C27 1.351(7) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C32 1.351(7) . ?
C16 H16 0.9500 . ?
C17 C30 1.354(7) . ?
C17 H17 0.9500 . ?
C18 C34 1.404(8) . ?
C18 C45 1.419(8) . ?
C18 C19 1.423(7) . ?
C19 C20 1.397(7) . ?
C19 C52 1.435(7) . ?
C20 C40 1.373(7) . ?
C20 C21 1.503(6) . ?
C22 C29 1.514(7) . ?
C23 C26 1.491(7) . ?
C24 C25 1.343(7) . ?
C24 H24 0.9500 . ?
C25 C39 1.431(7) . ?
C25 H25 0.9500 . ?
C26 C36 1.374(7) . ?
C26 C31 1.384(7) . ?
C27 H27 0.9500 . ?
C28 C57 1.379(8) . ?
C28 C41 1.413(8) . ?
C28 C37 1.441(7) . ?
C29 C43 1.385(7) . ?
C30 H30 0.9500 . ?
C31 C35 1.400(7) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C51 1.364(7) . ?
C33 C46 1.437(7) . ?
C34 C54 1.381(8) . ?
C34 C49 1.476(8) . ?
C35 H35 0.9500 . ?
C36 C47 1.382(7) . ?
C36 H36 0.9500 . ?
C37 C39 1.423(8) . ?
C38 C44 1.377(8) . ?
C38 H38 0.9500 . ?
C39 C58 1.387(8) . ?
C40 C54 1.394(7) . ?
C40 H40 0.9500 . ?
C41 C46 1.364(8) . ?
C41 H41 0.9500 . ?
C42 C48 1.385(7) . ?
C42 H42 0.9500 . ?
C43 C51 1.364(7) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C55 1.384(9) . ?
C45 C50 1.448(8) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C53 1.326(9) . ?
C49 H49 0.9500 . ?
C50 C59 1.389(9) . ?
C50 C53 1.397(9) . ?
C51 H51 0.9500 . ?
C52 C56 1.343(8) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C62 1.407(9) . ?
C55 C56 1.428(9) . ?
C56 H56 0.9500 . ?
C57 C60 1.371(9) . ?
C57 H57 0.9500 . ?
C58 C60 1.365(8) . ?
C58 H58 0.9500 . ?
C59 C61 1.337(10) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.402(10) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N5 89.58(15) . . ?
N1 Co1 N3 162.52(15) . . ?
N5 Co1 N3 87.58(14) . . ?
N1 Co1 N2 87.51(15) . . ?
N5 Co1 N2 159.22(15) . . ?
N3 Co1 N2 89.05(15) . . ?
N1 Co1 N4 100.77(15) . 2_545 ?
N5 Co1 N4 104.19(15) . 2_545 ?
N3 Co1 N4 96.64(15) . 2_545 ?
N2 Co1 N4 96.57(14) . 2_545 ?
C2 N1 C3 106.6(4) . . ?
C2 N1 Co1 126.9(3) . . ?
C3 N1 Co1 124.7(3) . . ?
C5 N2 C7 106.0(4) . . ?
C5 N2 Co1 126.7(3) . . ?
C7 N2 Co1 125.7(3) . . ?
C6 N3 C10 106.4(4) . . ?
C6 N3 Co1 127.0(3) . . ?
C10 N3 Co1 126.1(3) . . ?
C42 N4 C38 116.8(5) . . ?
C42 N4 Co1 120.6(4) . 2 ?
C38 N4 Co1 122.2(4) . 2 ?
C12 N5 C8 106.2(4) . . ?
C12 N5 Co1 128.1(3) . . ?
C8 N5 Co1 125.1(3) . . ?
C35 N6 C47 116.2(5) . . ?
C48 C1 C44 115.7(5) . . ?
C48 C1 C9 120.8(4) . . ?
C44 C1 C9 123.5(4) . . ?
N1 C2 C9 125.6(4) . . ?
N1 C2 C13 110.1(4) . . ?
C9 C2 C13 124.3(5) . . ?
C21 C3 N1 125.4(4) . . ?
C21 C3 C15 125.7(4) . . ?
N1 C3 C15 108.9(4) . . ?
C29 C4 C11 121.7(5) . . ?
C29 C4 C24 121.4(4) . . ?
C11 C4 C24 117.0(4) . . ?
N2 C5 C9 124.9(4) . . ?
N2 C5 C14 110.3(4) . . ?
C9 C5 C14 124.7(5) . . ?
N3 C6 C23 125.6(4) . . ?
N3 C6 C17 109.5(4) . . ?
C23 C6 C17 124.8(5) . . ?
N2 C7 C22 125.5(4) . . ?
N2 C7 C27 109.3(4) . . ?
C22 C7 C27 125.1(4) . . ?
N5 C8 C21 125.7(4) . . ?
N5 C8 C32 109.6(4) . . ?
C21 C8 C32 124.7(4) . . ?
C2 C9 C5 124.8(4) . . ?
C2 C9 C1 117.3(4) . . ?
C5 C9 C1 117.7(4) . . ?
N3 C10 C22 125.4(4) . . ?
N3 C10 C30 109.4(4) . . ?
C22 C10 C30 125.1(4) . . ?
C37 C11 C4 122.6(5) . . ?
C37 C11 C33 119.0(4) . . ?
C4 C11 C33 118.4(4) . . ?
N5 C12 C23 125.0(4) . . ?
N5 C12 C16 109.8(4) . . ?
C23 C12 C16 125.2(5) . . ?
C15 C13 C2 106.3(4) . . ?
C15 C13 H13 126.9 . . ?
C2 C13 H13 126.9 . . ?
C27 C14 C5 106.8(4) . . ?
C27 C14 H14 126.6 . . ?
C5 C14 H14 126.6 . . ?
C13 C15 C3 108.1(4) . . ?
C13 C15 H15 125.9 . . ?
C3 C15 H15 125.9 . . ?
C32 C16 C12 106.7(4) . . ?
C32 C16 H16 126.7 . . ?
C12 C16 H16 126.7 . . ?
C30 C17 C6 107.0(5) . . ?
C30 C17 H17 126.5 . . ?
C6 C17 H17 126.5 . . ?
C34 C18 C45 120.0(5) . . ?
C34 C18 C19 119.7(5) . . ?
C45 C18 C19 120.3(5) . . ?
C20 C19 C18 120.2(5) . . ?
C20 C19 C52 122.8(5) . . ?
C18 C19 C52 117.0(5) . . ?
C40 C20 C19 118.9(5) . . ?
C40 C20 C21 121.6(5) . . ?
C19 C20 C21 119.5(4) . . ?
C3 C21 C8 126.0(4) . . ?
C3 C21 C20 117.2(4) . . ?
C8 C21 C20 116.6(4) . . ?
C10 C22 C7 126.0(4) . . ?
C10 C22 C29 117.0(4) . . ?
C7 C22 C29 116.9(4) . . ?
C6 C23 C12 124.7(5) . . ?
C6 C23 C26 118.5(4) . . ?
C12 C23 C26 116.8(4) . . ?
C25 C24 C4 120.0(5) . . ?
C25 C24 H24 120.0 . . ?
C4 C24 H24 120.0 . . ?
C24 C25 C39 122.8(5) . . ?
C24 C25 H25 118.6 . . ?
C39 C25 H25 118.6 . . ?
C36 C26 C31 116.9(5) . . ?
C36 C26 C23 121.4(5) . . ?
C31 C26 C23 121.7(5) . . ?
C14 C27 C7 107.6(4) . . ?
C14 C27 H27 126.2 . . ?
C7 C27 H27 126.2 . . ?
C57 C28 C41 123.4(5) . . ?
C57 C28 C37 118.9(5) . . ?
C41 C28 C37 117.7(5) . . ?
C4 C29 C43 117.9(5) . . ?
C4 C29 C22 121.4(5) . . ?
C43 C29 C22 120.7(5) . . ?
C17 C30 C10 107.6(4) . . ?
C17 C30 H30 126.2 . . ?
C10 C30 H30 126.2 . . ?
C26 C31 C35 119.6(5) . . ?
C26 C31 H31 120.2 . . ?
C35 C31 H31 120.2 . . ?
C16 C32 C8 107.7(4) . . ?
C16 C32 H32 126.1 . . ?
C8 C32 H32 126.1 . . ?
C51 C33 C46 123.3(5) . . ?
C51 C33 C11 117.9(5) . . ?
C46 C33 C11 118.8(5) . . ?
C54 C34 C18 118.7(5) . . ?
C54 C34 C49 122.1(6) . . ?
C18 C34 C49 119.2(6) . . ?
N6 C35 C31 123.4(6) . . ?
N6 C35 H35 118.3 . . ?
C31 C35 H35 118.3 . . ?
C26 C36 C47 120.2(5) . . ?
C26 C36 H36 119.9 . . ?
C47 C36 H36 119.9 . . ?
C11 C37 C39 119.5(5) . . ?
C11 C37 C28 121.6(5) . . ?
C39 C37 C28 119.0(5) . . ?
N4 C38 C44 123.7(5) . . ?
N4 C38 H38 118.2 . . ?
C44 C38 H38 118.2 . . ?
C58 C39 C37 118.6(5) . . ?
C58 C39 C25 123.2(5) . . ?
C37 C39 C25 118.1(5) . . ?
C20 C40 C54 121.2(6) . . ?
C20 C40 H40 119.4 . . ?
C54 C40 H40 119.4 . . ?
C46 C41 C28 122.6(5) . . ?
C46 C41 H41 118.7 . . ?
C28 C41 H41 118.7 . . ?
N4 C42 C48 123.0(5) . . ?
N4 C42 H42 118.5 . . ?
C48 C42 H42 118.5 . . ?
C51 C43 C29 122.3(5) . . ?
C51 C43 H43 118.8 . . ?
C29 C43 H43 118.8 . . ?
C38 C44 C1 119.9(5) . . ?
C38 C44 H44 120.1 . . ?
C1 C44 H44 120.1 . . ?
C55 C45 C18 121.1(5) . . ?
C55 C45 C50 119.3(6) . . ?
C18 C45 C50 119.6(6) . . ?
C41 C46 C33 120.4(5) . . ?
C41 C46 H46 119.8 . . ?
C33 C46 H46 119.8 . . ?
N6 C47 C36 123.6(6) . . ?
N6 C47 H47 118.2 . . ?
C36 C47 H47 118.2 . . ?
C1 C48 C42 120.9(5) . . ?
C1 C48 H48 119.6 . . ?
C42 C48 H48 119.6 . . ?
C53 C49 C34 118.9(6) . . ?
C53 C49 H49 120.6 . . ?
C34 C49 H49 120.6 . . ?
C59 C50 C53 124.3(7) . . ?
C59 C50 C45 117.9(7) . . ?
C53 C50 C45 117.8(6) . . ?
C43 C51 C33 121.8(5) . . ?
C43 C51 H51 119.1 . . ?
C33 C51 H51 119.1 . . ?
C56 C52 C19 121.5(5) . . ?
C56 C52 H52 119.2 . . ?
C19 C52 H52 119.2 . . ?
C49 C53 C50 124.6(6) . . ?
C49 C53 H53 117.7 . . ?
C50 C53 H53 117.7 . . ?
C34 C54 C40 121.2(5) . . ?
C34 C54 H54 119.4 . . ?
C40 C54 H54 119.4 . . ?
C45 C55 C62 119.9(7) . . ?
C45 C55 C56 117.9(6) . . ?
C62 C55 C56 122.2(7) . . ?
C52 C56 C55 122.1(6) . . ?
C52 C56 H56 118.9 . . ?
C55 C56 H56 118.9 . . ?
C60 C57 C28 120.9(6) . . ?
C60 C57 H57 119.5 . . ?
C28 C57 H57 119.5 . . ?
C60 C58 C39 121.4(6) . . ?
C60 C58 H58 119.3 . . ?
C39 C58 H58 119.3 . . ?
C61 C59 C50 122.7(7) . . ?
C61 C59 H59 118.6 . . ?
C50 C59 H59 118.6 . . ?
C58 C60 C57 121.1(6) . . ?
C58 C60 H60 119.4 . . ?
C57 C60 H60 119.4 . . ?
C59 C61 C62 120.3(8) . . ?
C59 C61 H61 119.9 . . ?
C62 C61 H61 119.9 . . ?
C61 C62 C55 119.8(8) . . ?
C61 C62 H62 120.1 . . ?
C55 C62 H62 120.1 . . ?

# SQUEEZE RESULTS (Version =  30715)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 332 88 'disordered DMF'
2 0.500 0.500 0.000 332 88 'disordered DMF'
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

# start Validation Reply Form
_vrf_THETM01_gs28_sq             
;
PROBLEM:
RESPONSE:
The crystals diffracted so poorly that data to 2(theta)=46 deg 
could be collected.
;
# end Validation Reply Form

_refine_diff_density_max         0.595
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.080



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_gs29_sq
_database_code_depnum_ccdc_archive 'CCDC 1573817'
_audit_update_record             
;
2017-09-11 deposited with the CCDC.
2017-10-30 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         'C62 H34 N6 Zn'
_chemical_formula_sum            'C62 H34 N6 Zn'
_chemical_formula_weight         928.32

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   16.8049(16)
_cell_length_b                   13.6450(11)
_cell_length_c                   21.4125(17)
_cell_angle_alpha                90
_cell_angle_beta                 103.288(4)
_cell_angle_gamma                90
_cell_volume                     4778.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    4344
_cell_measurement_theta_min      1.78
_cell_measurement_theta_max      23.3

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_F_000             1912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.562
_shelx_estimated_absorpt_T_min   0.925
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS micro-focus'
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '1 deg. φ and ω scans'
_diffrn_detector_area_resol_mean 1.75
_diffrn_reflns_number            23117
_diffrn_reflns_av_unetI/netI     0.1215
_diffrn_reflns_av_R_equivalents  0.0995
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.784
_diffrn_reflns_theta_max         23.314
_diffrn_reflns_theta_full        23.314
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6885
_reflns_number_gt                4344
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.

 The crystal contains also disordered molecules of the
 crystallization solvent (DMF?), which could not be presented
 reliably at the atomic level. Its contribution to the
 diffraction pattern was subtracted by the Squeeze technique,
 using the PLATON software (Spek, 2015).
 The available crystals diffracted poorly, and significant
 data could be obtained only up to theta=23 deg.

;

_computing_data_collection       'Apex2, Bruker-AXS'
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0763P)²+3.5991P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6885
_refine_ls_number_parameters     622
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1342
_refine_ls_R_factor_gt           0.0764
_refine_ls_wR_factor_ref         0.1741
_refine_ls_wR_factor_gt          0.1517
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.34267(4) 0.36816(5) 0.41478(3) 0.0215(2) Uani 1 1 d . . . . .
N1 N 0.3967(3) 0.4814(3) 0.3764(2) 0.0214(12) Uani 1 1 d . . . . .
N2 N 0.2338(3) 0.4461(3) 0.3910(2) 0.0203(11) Uani 1 1 d . . . . .
N3 N 0.2929(3) 0.2835(3) 0.4762(2) 0.0237(12) Uani 1 1 d . . . . .
N4 N 0.1846(3) 0.7696(3) 0.1655(2) 0.0216(12) Uani 1 1 d . . . . .
N5 N 0.4567(3) 0.3244(3) 0.4666(2) 0.0242(12) Uani 1 1 d . . . . .
N6 N 0.5104(4) -0.0374(5) 0.6657(3) 0.0472(16) Uani 1 1 d . . . . .
C1 C 0.2415(3) 0.6411(4) 0.2673(2) 0.0203(14) Uani 1 1 d . . . . .
C2 C 0.3580(4) 0.5517(4) 0.3346(3) 0.0228(14) Uani 1 1 d . . . . .
C3 C 0.4780(4) 0.4862(4) 0.3755(3) 0.0247(15) Uani 1 1 d . . . . .
C4 C 0.0141(4) 0.2514(4) 0.4164(2) 0.0227(14) Uani 1 1 d . . . . .
C5 C 0.2160(4) 0.5198(4) 0.3475(2) 0.0205(14) Uani 1 1 d . . . . .
C6 C 0.3321(4) 0.2137(4) 0.5184(2) 0.0221(14) Uani 1 1 d . . . . .
C7 C 0.1597(4) 0.4183(4) 0.4031(3) 0.0280(15) Uani 1 1 d . . . . .
C8 C 0.5298(4) 0.3554(4) 0.4554(2) 0.0255(15) Uani 1 1 d . . . . .
C9 C 0.2735(4) 0.5693(4) 0.3203(2) 0.0201(14) Uani 1 1 d . . . . .
C10 C 0.2114(4) 0.2788(5) 0.4778(3) 0.0301(16) Uani 1 1 d . . . . .
C11 C -0.0649(4) 0.2329(4) 0.4270(3) 0.0284(15) Uani 1 1 d . . . . .
C12 C 0.4748(4) 0.2524(4) 0.5107(3) 0.0262(15) Uani 1 1 d . . . . .
C13 C 0.4164(4) 0.6023(5) 0.3067(3) 0.0321(16) Uani 1 1 d . . . . .
H13 H 0.4050 0.6543 0.2764 0.038 Uiso 1 1 calc R U . . .
C14 C 0.1300(4) 0.5410(4) 0.3334(3) 0.0276(15) Uani 1 1 d . . . . .
H14 H 0.1025 0.5903 0.3052 0.033 Uiso 1 1 calc R U . . .
C15 C 0.4900(4) 0.5624(5) 0.3314(3) 0.0335(16) Uani 1 1 d . . . . .
H15 H 0.5405 0.5807 0.3218 0.040 Uiso 1 1 calc R U . . .
C16 C 0.5624(4) 0.2372(4) 0.5294(3) 0.0291(15) Uani 1 1 d . . . . .
H16 H 0.5904 0.1909 0.5597 0.035 Uiso 1 1 calc R U . . .
C17 C 0.2733(4) 0.1622(4) 0.5459(3) 0.0331(17) Uani 1 1 d . . . . .
H17 H 0.2845 0.1098 0.5759 0.040 Uiso 1 1 calc R U . . .
C18 C 0.7216(4) 0.3809(5) 0.3343(3) 0.0372(17) Uani 1 1 d . . . . .
C19 C 0.6427(4) 0.3742(5) 0.3493(3) 0.0293(15) Uani 1 1 d . . . . .
C20 C 0.6239(4) 0.4345(5) 0.3964(3) 0.0330(16) Uani 1 1 d . . . . .
C21 C 0.5401(4) 0.4264(4) 0.4105(3) 0.0276(15) Uani 1 1 d . . . . .
C22 C 0.1495(4) 0.3405(4) 0.4436(3) 0.0297(16) Uani 1 1 d . . . . .
C23 C 0.4171(4) 0.1967(4) 0.5347(3) 0.0277(15) Uani 1 1 d . . . . .
C24 C 0.0404(4) 0.1954(5) 0.3671(3) 0.0363(17) Uani 1 1 d . . . . .
H24 H 0.0926 0.2074 0.3586 0.044 Uiso 1 1 calc R U . . .
C25 C -0.0093(4) 0.1260(5) 0.3330(3) 0.0367(17) Uani 1 1 d . . . . .
H25 H 0.0089 0.0902 0.3009 0.044 Uiso 1 1 calc R U . . .
C26 C 0.4485(4) 0.1150(4) 0.5798(3) 0.0248(15) Uani 1 1 d . . . . .
C27 C 0.0958(4) 0.4779(5) 0.3677(3) 0.0313(16) Uani 1 1 d . . . . .
H27 H 0.0395 0.4739 0.3682 0.038 Uiso 1 1 calc R U . . .
C28 C -0.1949(4) 0.1413(5) 0.4036(3) 0.0356(17) Uani 1 1 d . . . . .
C29 C 0.0633(4) 0.3213(5) 0.4520(3) 0.0327(16) Uani 1 1 d . . . . .
C30 C 0.1994(4) 0.2024(5) 0.5211(3) 0.0355(17) Uani 1 1 d . . . . .
H30 H 0.1489 0.1838 0.5304 0.043 Uiso 1 1 calc R U . . .
C31 C 0.4343(4) 0.0189(5) 0.5634(3) 0.0347(17) Uani 1 1 d . . . . .
H31 H 0.4026 0.0021 0.5220 0.042 Uiso 1 1 calc R U . . .
C32 C 0.5964(4) 0.3015(5) 0.4956(3) 0.0350(16) Uani 1 1 d . . . . .
H32 H 0.6531 0.3098 0.4977 0.042 Uiso 1 1 calc R U . . .
C33 C -0.0936(4) 0.2868(5) 0.4744(3) 0.0399(18) Uani 1 1 d . . . . .
C34 C 0.7781(4) 0.4494(6) 0.3677(3) 0.048(2) Uani 1 1 d . . . . .
C35 C 0.4663(4) -0.0548(5) 0.6071(3) 0.0439(18) Uani 1 1 d . . . . .
H35 H 0.4559 -0.1211 0.5942 0.053 Uiso 1 1 calc R U . . .
C36 C 0.4962(4) 0.1344(5) 0.6409(3) 0.0385(17) Uani 1 1 d . . . . .
H36 H 0.5089 0.2000 0.6546 0.046 Uiso 1 1 calc R U . . .
C37 C -0.1157(4) 0.1601(5) 0.3909(3) 0.0333(17) Uani 1 1 d . . . . .
C38 C 0.2072(5) 0.8004(5) 0.2248(3) 0.049(2) Uani 1 1 d . . . . .
H38 H 0.2033 0.8685 0.2326 0.059 Uiso 1 1 calc R U . . .
C39 C -0.0885(4) 0.1055(5) 0.3441(3) 0.0402(18) Uani 1 1 d . . . . .
C40 C 0.6809(4) 0.5002(6) 0.4283(3) 0.052(2) Uani 1 1 d . . . . .
H40 H 0.6680 0.5414 0.4604 0.063 Uiso 1 1 calc R U . . .
C41 C -0.2203(4) 0.1976(5) 0.4518(3) 0.0445(19) Uani 1 1 d . . . . .
H41 H -0.2726 0.1856 0.4600 0.053 Uiso 1 1 calc R U . . .
C42 C 0.1877(4) 0.6751(5) 0.1561(3) 0.0424(19) Uani 1 1 d . . . . .
H42 H 0.1699 0.6507 0.1137 0.051 Uiso 1 1 calc R U . . .
C43 C 0.0336(4) 0.3751(5) 0.4965(3) 0.0445(18) Uani 1 1 d . . . . .
H43 H 0.0665 0.4258 0.5195 0.053 Uiso 1 1 calc R U . . .
C44 C 0.2364(5) 0.7396(5) 0.2767(3) 0.052(2) Uani 1 1 d . . . . .
H44 H 0.2528 0.7663 0.3187 0.063 Uiso 1 1 calc R U . . .
C45 C 0.7409(5) 0.3205(6) 0.2863(3) 0.0459(19) Uani 1 1 d . . . . .
C46 C -0.1729(4) 0.2662(5) 0.4854(3) 0.0465(19) Uani 1 1 d . . . . .
H46 H -0.1918 0.3020 0.5172 0.056 Uiso 1 1 calc R U . . .
C47 C 0.5248(4) 0.0569(6) 0.6812(3) 0.0471(19) Uani 1 1 d . . . . .
H47 H 0.5568 0.0715 0.7227 0.056 Uiso 1 1 calc R U . . .
C48 C 0.2158(5) 0.6095(5) 0.2051(3) 0.045(2) Uani 1 1 d . . . . .
H48 H 0.2173 0.5416 0.1957 0.054 Uiso 1 1 calc R U . . .
C49 C 0.8582(4) 0.4555(7) 0.3508(4) 0.065(2) Uani 1 1 d . . . . .
H49 H 0.8985 0.5001 0.3727 0.078 Uiso 1 1 calc R U . . .
C50 C 0.8192(5) 0.3301(6) 0.2699(4) 0.057(2) Uani 1 1 d . . . . .
C51 C -0.0426(4) 0.3573(5) 0.5084(3) 0.0448(19) Uani 1 1 d . . . . .
H51 H -0.0601 0.3942 0.5404 0.054 Uiso 1 1 calc R U . . .
C52 C 0.5881(5) 0.3022(5) 0.3153(3) 0.0439(19) Uani 1 1 d . . . . .
H52 H 0.5363 0.2935 0.3252 0.053 Uiso 1 1 calc R U . . .
C53 C 0.8740(5) 0.3982(7) 0.3048(4) 0.066(3) Uani 1 1 d . . . . .
H53 H 0.9261 0.4041 0.2950 0.079 Uiso 1 1 calc R U . . .
C54 C 0.7573(5) 0.5069(6) 0.4140(3) 0.062(2) Uani 1 1 d . . . . .
H54 H 0.7961 0.5524 0.4368 0.075 Uiso 1 1 calc R U . . .
C55 C 0.6851(6) 0.2546(6) 0.2519(4) 0.066(2) Uani 1 1 d . . . . .
C56 C 0.6083(5) 0.2456(6) 0.2690(4) 0.068(2) Uani 1 1 d . . . . .
H56 H 0.5700 0.1986 0.2473 0.081 Uiso 1 1 calc R U . . .
C57 C -0.2424(5) 0.0701(6) 0.3691(3) 0.056(2) Uani 1 1 d . . . . .
H57 H -0.2955 0.0579 0.3758 0.068 Uiso 1 1 calc R U . . .
C58 C -0.1380(5) 0.0331(6) 0.3117(3) 0.065(3) Uani 1 1 d . . . . .
H58 H -0.1201 -0.0051 0.2804 0.078 Uiso 1 1 calc R U . . .
C59 C 0.8371(6) 0.2727(7) 0.2229(4) 0.074(3) Uani 1 1 d . . . . .
H59 H 0.8896 0.2774 0.2136 0.089 Uiso 1 1 calc R U . . .
C60 C -0.2138(6) 0.0157(7) 0.3244(4) 0.080(3) Uani 1 1 d . . . . .
H60 H -0.2472 -0.0351 0.3018 0.097 Uiso 1 1 calc R U . . .
C61 C 0.7814(8) 0.2089(8) 0.1889(5) 0.100(4) Uani 1 1 d . . . . .
H61 H 0.7950 0.1711 0.1555 0.120 Uiso 1 1 calc R U . . .
C62 C 0.7047(7) 0.1982(7) 0.2024(5) 0.095(3) Uani 1 1 d . . . . .
H62 H 0.6661 0.1535 0.1786 0.114 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 2.057(4) . ?
Zn1 N3 2.067(4) . ?
Zn1 N5 2.069(5) . ?
Zn1 N2 2.076(5) . ?
Zn1 N4 2.148(4) 2_545 ?
N1 C3 1.371(7) . ?
N1 C2 1.370(7) . ?
N2 C5 1.356(7) . ?
N2 C7 1.382(7) . ?
N3 C6 1.371(7) . ?
N3 C10 1.378(7) . ?
N4 C38 1.306(7) . ?
N4 C42 1.308(7) . ?
N4 Zn1 2.148(4) 2 ?
N5 C12 1.348(7) . ?
N5 C8 1.371(7) . ?
N6 C35 1.322(8) . ?
N6 C47 1.337(8) . ?
C1 C44 1.364(8) . ?
C1 C48 1.372(8) . ?
C1 C9 1.501(7) . ?
C2 C9 1.403(8) . ?
C2 C13 1.438(8) . ?
C3 C21 1.399(8) . ?
C3 C15 1.450(8) . ?
C4 C29 1.373(8) . ?
C4 C11 1.420(8) . ?
C4 C24 1.452(8) . ?
C5 C9 1.411(8) . ?
C5 C14 1.436(8) . ?
C6 C23 1.410(8) . ?
C6 C17 1.445(8) . ?
C7 C22 1.406(8) . ?
C7 C27 1.420(8) . ?
C8 C21 1.404(8) . ?
C8 C32 1.447(8) . ?
C10 C22 1.406(8) . ?
C10 C30 1.439(8) . ?
C11 C37 1.417(8) . ?
C11 C33 1.424(8) . ?
C12 C23 1.417(8) . ?
C12 C16 1.449(8) . ?
C13 C15 1.344(8) . ?
C13 H13 0.9500 . ?
C14 C27 1.343(8) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C32 1.345(8) . ?
C16 H16 0.9500 . ?
C17 C30 1.350(8) . ?
C17 H17 0.9500 . ?
C18 C34 1.405(9) . ?
C18 C45 1.412(9) . ?
C18 C19 1.438(8) . ?
C19 C20 1.393(8) . ?
C19 C52 1.424(8) . ?
C20 C40 1.374(9) . ?
C20 C21 1.510(8) . ?
C22 C29 1.524(8) . ?
C23 C26 1.491(8) . ?
C24 C25 1.359(8) . ?
C24 H24 0.9500 . ?
C25 C39 1.432(9) . ?
C25 H25 0.9500 . ?
C26 C31 1.365(8) . ?
C26 C36 1.394(8) . ?
C27 H27 0.9500 . ?
C28 C57 1.361(9) . ?
C28 C41 1.427(9) . ?
C28 C37 1.442(9) . ?
C29 C43 1.383(8) . ?
C30 H30 0.9500 . ?
C31 C35 1.395(8) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C51 1.379(9) . ?
C33 C46 1.434(9) . ?
C34 C54 1.372(10) . ?
C34 C49 1.475(10) . ?
C35 H35 0.9500 . ?
C36 C47 1.379(9) . ?
C36 H36 0.9500 . ?
C37 C39 1.407(9) . ?
C38 C44 1.385(8) . ?
C38 H38 0.9500 . ?
C39 C58 1.373(9) . ?
C40 C54 1.391(9) . ?
C40 H40 0.9500 . ?
C41 C46 1.329(9) . ?
C41 H41 0.9500 . ?
C42 C48 1.377(8) . ?
C42 H42 0.9500 . ?
C43 C51 1.383(8) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C55 1.383(10) . ?
C45 C50 1.443(10) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C53 1.330(11) . ?
C49 H49 0.9500 . ?
C50 C59 1.363(11) . ?
C50 C53 1.397(11) . ?
C51 H51 0.9500 . ?
C52 C56 1.360(9) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C62 1.408(10) . ?
C55 C56 1.425(11) . ?
C56 H56 0.9500 . ?
C57 C60 1.382(10) . ?
C57 H57 0.9500 . ?
C58 C60 1.384(10) . ?
C58 H58 0.9500 . ?
C59 C61 1.360(13) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.392(13) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 N3 162.71(17) . . ?
N1 Zn1 N5 89.52(18) . . ?
N3 Zn1 N5 87.58(18) . . ?
N1 Zn1 N2 87.85(18) . . ?
N3 Zn1 N2 88.82(18) . . ?
N5 Zn1 N2 159.17(17) . . ?
N1 Zn1 N4 100.51(17) . 2_545 ?
N3 Zn1 N4 96.72(18) . 2_545 ?
N5 Zn1 N4 104.45(18) . 2_545 ?
N2 Zn1 N4 96.34(17) . 2_545 ?
C3 N1 C2 106.4(4) . . ?
C3 N1 Zn1 125.0(4) . . ?
C2 N1 Zn1 126.8(4) . . ?
C5 N2 C7 105.5(5) . . ?
C5 N2 Zn1 126.3(4) . . ?
C7 N2 Zn1 126.4(4) . . ?
C6 N3 C10 106.3(5) . . ?
C6 N3 Zn1 127.1(4) . . ?
C10 N3 Zn1 126.3(4) . . ?
C38 N4 C42 116.9(5) . . ?
C38 N4 Zn1 122.5(4) . 2 ?
C42 N4 Zn1 120.2(4) . 2 ?
C12 N5 C8 106.3(5) . . ?
C12 N5 Zn1 128.2(4) . . ?
C8 N5 Zn1 125.0(4) . . ?
C35 N6 C47 116.0(6) . . ?
C44 C1 C48 115.8(6) . . ?
C44 C1 C9 123.7(5) . . ?
C48 C1 C9 120.5(5) . . ?
N1 C2 C9 124.6(5) . . ?
N1 C2 C13 109.9(5) . . ?
C9 C2 C13 125.5(5) . . ?
N1 C3 C21 126.0(5) . . ?
N1 C3 C15 109.4(5) . . ?
C21 C3 C15 124.6(6) . . ?
C29 C4 C11 120.0(5) . . ?
C29 C4 C24 121.6(6) . . ?
C11 C4 C24 118.4(5) . . ?
N2 C5 C9 125.1(5) . . ?
N2 C5 C14 110.3(5) . . ?
C9 C5 C14 124.6(5) . . ?
N3 C6 C23 125.7(5) . . ?
N3 C6 C17 109.7(5) . . ?
C23 C6 C17 124.6(5) . . ?
N2 C7 C22 124.5(6) . . ?
N2 C7 C27 110.2(5) . . ?
C22 C7 C27 125.3(6) . . ?
N5 C8 C21 126.1(6) . . ?
N5 C8 C32 110.0(5) . . ?
C21 C8 C32 123.9(6) . . ?
C2 C9 C5 125.7(5) . . ?
C2 C9 C1 116.5(5) . . ?
C5 C9 C1 117.6(5) . . ?
N3 C10 C22 125.4(5) . . ?
N3 C10 C30 109.7(5) . . ?
C22 C10 C30 124.9(6) . . ?
C37 C11 C4 120.3(5) . . ?
C37 C11 C33 119.4(6) . . ?
C4 C11 C33 120.3(6) . . ?
N5 C12 C23 125.5(6) . . ?
N5 C12 C16 110.4(5) . . ?
C23 C12 C16 124.0(5) . . ?
C15 C13 C2 107.2(5) . . ?
C15 C13 H13 126.4 . . ?
C2 C13 H13 126.4 . . ?
C27 C14 C5 107.0(5) . . ?
C27 C14 H14 126.5 . . ?
C5 C14 H14 126.5 . . ?
C13 C15 C3 107.0(6) . . ?
C13 C15 H15 126.5 . . ?
C3 C15 H15 126.5 . . ?
C32 C16 C12 106.8(5) . . ?
C32 C16 H16 126.6 . . ?
C12 C16 H16 126.6 . . ?
C30 C17 C6 107.1(5) . . ?
C30 C17 H17 126.5 . . ?
C6 C17 H17 126.5 . . ?
C34 C18 C45 121.2(7) . . ?
C34 C18 C19 118.6(6) . . ?
C45 C18 C19 120.3(6) . . ?
C20 C19 C52 123.5(6) . . ?
C20 C19 C18 119.9(6) . . ?
C52 C19 C18 116.6(6) . . ?
C40 C20 C19 119.8(6) . . ?
C40 C20 C21 121.6(6) . . ?
C19 C20 C21 118.5(6) . . ?
C3 C21 C8 125.1(6) . . ?
C3 C21 C20 117.7(5) . . ?
C8 C21 C20 117.1(5) . . ?
C10 C22 C7 126.4(6) . . ?
C10 C22 C29 116.5(5) . . ?
C7 C22 C29 117.2(5) . . ?
C6 C23 C12 124.1(5) . . ?
C6 C23 C26 118.1(5) . . ?
C12 C23 C26 117.8(5) . . ?
C25 C24 C4 120.2(6) . . ?
C25 C24 H24 119.9 . . ?
C4 C24 H24 119.9 . . ?
C24 C25 C39 121.8(6) . . ?
C24 C25 H25 119.1 . . ?
C39 C25 H25 119.1 . . ?
C31 C26 C36 117.0(6) . . ?
C31 C26 C23 122.5(5) . . ?
C36 C26 C23 120.5(5) . . ?
C14 C27 C7 107.1(6) . . ?
C14 C27 H27 126.5 . . ?
C7 C27 H27 126.5 . . ?
C57 C28 C41 122.7(7) . . ?
C57 C28 C37 118.5(7) . . ?
C41 C28 C37 118.8(6) . . ?
C4 C29 C43 119.0(6) . . ?
C4 C29 C22 121.5(5) . . ?
C43 C29 C22 119.5(6) . . ?
C17 C30 C10 107.2(6) . . ?
C17 C30 H30 126.4 . . ?
C10 C30 H30 126.4 . . ?
C26 C31 C35 120.1(6) . . ?
C26 C31 H31 120.0 . . ?
C35 C31 H31 120.0 . . ?
C16 C32 C8 106.5(6) . . ?
C16 C32 H32 126.8 . . ?
C8 C32 H32 126.8 . . ?
C51 C33 C11 117.7(6) . . ?
C51 C33 C46 122.6(6) . . ?
C11 C33 C46 119.7(6) . . ?
C54 C34 C18 119.7(7) . . ?
C54 C34 C49 122.9(7) . . ?
C18 C34 C49 117.4(7) . . ?
N6 C35 C31 123.6(7) . . ?
N6 C35 H35 118.2 . . ?
C31 C35 H35 118.2 . . ?
C47 C36 C26 118.9(6) . . ?
C47 C36 H36 120.6 . . ?
C26 C36 H36 120.6 . . ?
C39 C37 C11 120.4(6) . . ?
C39 C37 C28 120.3(6) . . ?
C11 C37 C28 119.3(6) . . ?
N4 C38 C44 123.9(6) . . ?
N4 C38 H38 118.0 . . ?
C44 C38 H38 118.0 . . ?
C58 C39 C37 119.0(7) . . ?
C58 C39 C25 122.3(6) . . ?
C37 C39 C25 118.7(6) . . ?
C20 C40 C54 120.5(7) . . ?
C20 C40 H40 119.8 . . ?
C54 C40 H40 119.8 . . ?
C46 C41 C28 122.0(7) . . ?
C46 C41 H41 119.0 . . ?
C28 C41 H41 119.0 . . ?
N4 C42 C48 122.9(6) . . ?
N4 C42 H42 118.6 . . ?
C48 C42 H42 118.6 . . ?
C51 C43 C29 122.0(6) . . ?
C51 C43 H43 119.0 . . ?
C29 C43 H43 119.0 . . ?
C1 C44 C38 119.6(6) . . ?
C1 C44 H44 120.2 . . ?
C38 C44 H44 120.2 . . ?
C55 C45 C18 121.7(7) . . ?
C55 C45 C50 118.3(7) . . ?
C18 C45 C50 119.9(8) . . ?
C41 C46 C33 120.8(7) . . ?
C41 C46 H46 119.6 . . ?
C33 C46 H46 119.6 . . ?
N6 C47 C36 124.5(6) . . ?
N6 C47 H47 117.7 . . ?
C36 C47 H47 117.7 . . ?
C1 C48 C42 120.8(6) . . ?
C1 C48 H48 119.6 . . ?
C42 C48 H48 119.6 . . ?
C53 C49 C34 119.8(8) . . ?
C53 C49 H49 120.1 . . ?
C34 C49 H49 120.1 . . ?
C59 C50 C53 123.2(9) . . ?
C59 C50 C45 119.7(9) . . ?
C53 C50 C45 117.1(7) . . ?
C33 C51 C43 121.0(6) . . ?
C33 C51 H51 119.5 . . ?
C43 C51 H51 119.5 . . ?
C56 C52 C19 121.7(7) . . ?
C56 C52 H52 119.1 . . ?
C19 C52 H52 119.1 . . ?
C49 C53 C50 124.6(8) . . ?
C49 C53 H53 117.7 . . ?
C50 C53 H53 117.7 . . ?
C34 C54 C40 121.5(7) . . ?
C34 C54 H54 119.2 . . ?
C40 C54 H54 119.2 . . ?
C45 C55 C62 120.5(9) . . ?
C45 C55 C56 117.6(7) . . ?
C62 C55 C56 121.9(9) . . ?
C52 C56 C55 122.0(8) . . ?
C52 C56 H56 119.0 . . ?
C55 C56 H56 119.0 . . ?
C28 C57 C60 120.4(8) . . ?
C28 C57 H57 119.8 . . ?
C60 C57 H57 119.8 . . ?
C39 C58 C60 120.1(7) . . ?
C39 C58 H58 119.9 . . ?
C60 C58 H58 119.9 . . ?
C61 C59 C50 121.5(10) . . ?
C61 C59 H59 119.3 . . ?
C50 C59 H59 119.3 . . ?
C58 C60 C57 121.7(8) . . ?
C58 C60 H60 119.1 . . ?
C57 C60 H60 119.1 . . ?
C59 C61 C62 120.8(9) . . ?
C59 C61 H61 119.6 . . ?
C62 C61 H61 119.6 . . ?
C61 C62 C55 119.2(10) . . ?
C61 C62 H62 120.4 . . ?
C55 C62 H62 120.4 . . ?

# SQUEEZE RESULTS (Version =  30715)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 332 85 'disordered DMF '
2 0.500 0.500 0.000 332 85 'disordered DMF '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

# start Validation Reply Form
_vrf_THETM01_gs29_sq             
;
PROBLEM:
RESPONSE:
The available crystals diffracted poorly and did not provide
significant intensity data beyond theta=23 deg.
;
# end Validation Replt Form


_refine_diff_density_max         0.849
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.078



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_gs35_sq
_database_code_depnum_ccdc_archive 'CCDC 1573811'
_audit_update_record             
;
2017-09-11 deposited with the CCDC.
2017-10-30 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         'C42 H24 Co N8 O4'
_chemical_formula_sum            'C42 H24 Co N8 O4'
_chemical_formula_weight         763.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   32.7506(17)
_cell_length_b                   32.7506(17)
_cell_length_c                   9.1292(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8480.1(10)
_cell_formula_units_Z            9
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    2456
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      25.1

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_F_000             3519
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.509
_shelx_estimated_absorpt_T_min   0.842
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS micro-focus'
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '1 deg. φ and ω scans'
_diffrn_detector_area_resol_mean 1.75
_diffrn_reflns_number            8027
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.344
_diffrn_reflns_theta_max         25.106
_diffrn_reflns_theta_full        25.106
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             3329
_reflns_number_gt                2456
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.

 The crystal structure contains crystallization solvent,
 which could not be defined reliably by discrete atoms.
 Its contribution to the diffraction pattern was subtracted
 by the Squeeze technique, using the PLATON software (Spek, 2015).
;

_computing_data_collection       'Apex2, Bruker-AXS'
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0471P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3329
_refine_ls_number_parameters     250
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.0983
_refine_ls_wR_factor_gt          0.0887
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.5000 1.0000 0.01248(15) Uani 1 2 d S . P . .
N1 N 0.46465(7) 0.46683(7) 0.8192(2) 0.0145(5) Uani 1 1 d . . . . .
N2 N 0.50137(7) 0.55800(7) 0.9282(2) 0.0140(5) Uani 1 1 d . . . . .
N3 N 0.37628(7) 0.24037(7) 0.7618(2) 0.0177(5) Uani 1 1 d . . . . .
N4 N 0.38671(10) 0.57709(9) 0.1880(3) 0.0381(7) Uani 1 1 d . . . . .
O1 O 0.40619(9) 0.58030(8) 0.0708(2) 0.0518(7) Uani 1 1 d . . . . .
O2 O 0.35175(8) 0.58102(9) 0.2022(3) 0.0578(7) Uani 1 1 d . . . . .
C1 C 0.48322(8) 0.56472(9) 0.7995(3) 0.0165(6) Uani 1 1 d . . . . .
C2 C 0.44903(9) 0.48407(9) 0.7070(3) 0.0169(6) Uani 1 1 d . . . . .
C3 C 0.44380(9) 0.41889(9) 0.7918(3) 0.0179(6) Uani 1 1 d . . . . .
C4 C 0.45821(9) 0.53026(9) 0.6957(3) 0.0174(6) Uani 1 1 d . . . . .
C5 C 0.52604(9) 0.60216(9) 0.9906(3) 0.0170(6) Uani 1 1 d . . . . .
C6 C 0.42272(9) 0.33626(9) 0.8358(3) 0.0182(6) Uani 1 1 d . . . . .
C7 C 0.44812(9) 0.38681(8) 0.8804(3) 0.0169(6) Uani 1 1 d . . . . .
C8 C 0.43993(9) 0.31921(9) 0.7272(3) 0.0212(6) Uani 1 1 d . . . . .
H8 H 0.4681 0.3400 0.6762 0.025 Uiso 1 1 calc R U . . .
C9 C 0.41599(9) 0.40682(9) 0.6602(3) 0.0229(6) Uani 1 1 d . . . . .
H9 H 0.3986 0.3763 0.6177 0.027 Uiso 1 1 calc R U . . .
C10 C 0.43990(9) 0.54354(8) 0.5644(3) 0.0191(6) Uani 1 1 d . . . . .
C11 C 0.35964(9) 0.25695(9) 0.8661(3) 0.0213(6) Uani 1 1 d . . . . .
H11 H 0.3315 0.2353 0.9156 0.026 Uiso 1 1 calc R U . . .
C12 C 0.45775(9) 0.54410(9) 0.4259(3) 0.0220(6) Uani 1 1 d . . . . .
H12 H 0.4816 0.5359 0.4153 0.026 Uiso 1 1 calc R U . . .
C13 C 0.52216(9) 0.63631(9) 0.9016(3) 0.0214(6) Uani 1 1 d . . . . .
H13 H 0.5357 0.6690 0.9220 0.026 Uiso 1 1 calc R U . . .
C14 C 0.41582(9) 0.27192(9) 0.6942(3) 0.0205(6) Uani 1 1 d . . . . .
H14 H 0.4280 0.2610 0.6188 0.025 Uiso 1 1 calc R U . . .
C15 C 0.38134(9) 0.30377(9) 0.9050(3) 0.0221(6) Uani 1 1 d . . . . .
H15 H 0.3680 0.3139 0.9792 0.027 Uiso 1 1 calc R U . . .
C16 C 0.49579(9) 0.61346(9) 0.7842(3) 0.0217(6) Uani 1 1 d . . . . .
H16 H 0.4871 0.6268 0.7063 0.026 Uiso 1 1 calc R U . . .
C17 C 0.41922(9) 0.44682(9) 0.6085(3) 0.0226(6) Uani 1 1 d . . . . .
H17 H 0.4045 0.4498 0.5228 0.027 Uiso 1 1 calc R U . . .
C18 C 0.44159(10) 0.55638(9) 0.3032(3) 0.0256(7) Uani 1 1 d . . . . .
H18 H 0.4546 0.5574 0.2094 0.031 Uiso 1 1 calc R U . . .
C19 C 0.40623(10) 0.56712(9) 0.3200(3) 0.0268(7) Uani 1 1 d . . . . .
C20 C 0.40473(9) 0.55530(9) 0.5780(3) 0.0250(6) Uani 1 1 d . . . . .
H20 H 0.3924 0.5554 0.6722 0.030 Uiso 1 1 calc R U . . .
C21 C 0.38739(10) 0.56688(10) 0.4557(3) 0.0316(7) Uani 1 1 d . . . . .
H21 H 0.3631 0.5745 0.4652 0.038 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N2 1.9886(19) . ?
Co1 N2 1.9886(19) 10_667 ?
Co1 N1 1.9971(19) . ?
Co1 N1 1.9971(19) 10_667 ?
Co1 N3 2.272(2) 17_556 ?
Co1 N3 2.272(2) 5 ?
N1 C2 1.385(3) . ?
N1 C3 1.386(3) . ?
N2 C5 1.378(3) . ?
N2 C1 1.383(3) . ?
N3 C14 1.337(3) . ?
N3 C11 1.340(3) . ?
N3 Co1 2.273(2) 9_554 ?
N4 O2 1.221(3) . ?
N4 O1 1.223(3) . ?
N4 C19 1.475(4) . ?
C1 C4 1.385(3) . ?
C1 C16 1.442(3) . ?
C2 C4 1.391(3) . ?
C2 C17 1.435(3) . ?
C3 C7 1.388(3) . ?
C3 C9 1.438(3) . ?
C4 C10 1.499(3) . ?
C5 C7 1.388(3) 10_667 ?
C5 C13 1.438(3) . ?
C6 C8 1.388(3) . ?
C6 C15 1.388(4) . ?
C6 C7 1.490(3) . ?
C7 C5 1.388(3) 10_667 ?
C8 C14 1.375(3) . ?
C8 H8 0.9500 . ?
C9 C17 1.346(4) . ?
C9 H9 0.9500 . ?
C10 C12 1.389(3) . ?
C10 C20 1.391(4) . ?
C11 C15 1.376(3) . ?
C11 H11 0.9500 . ?
C12 C18 1.382(4) . ?
C12 H12 0.9500 . ?
C13 C16 1.345(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.377(4) . ?
C18 H18 0.9500 . ?
C19 C21 1.383(4) . ?
C20 C21 1.389(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?

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 N2 180.0 . 10_667 ?
N2 Co1 N1 88.70(8) . . ?
N2 Co1 N1 91.30(8) 10_667 . ?
N2 Co1 N1 91.30(8) . 10_667 ?
N2 Co1 N1 88.70(8) 10_667 10_667 ?
N1 Co1 N1 180.00(13) . 10_667 ?
N2 Co1 N3 86.50(8) . 17_556 ?
N2 Co1 N3 93.50(8) 10_667 17_556 ?
N1 Co1 N3 97.09(7) . 17_556 ?
N1 Co1 N3 82.91(7) 10_667 17_556 ?
N2 Co1 N3 93.50(8) . 5 ?
N2 Co1 N3 86.50(8) 10_667 5 ?
N1 Co1 N3 82.91(7) . 5 ?
N1 Co1 N3 97.09(7) 10_667 5 ?
N3 Co1 N3 180.00(6) 17_556 5 ?
C2 N1 C3 104.79(19) . . ?
C2 N1 Co1 128.41(16) . . ?
C3 N1 Co1 126.05(16) . . ?
C5 N2 C1 104.9(2) . . ?
C5 N2 Co1 125.99(16) . . ?
C1 N2 Co1 128.73(16) . . ?
C14 N3 C11 116.6(2) . . ?
C14 N3 Co1 119.35(16) . 9_554 ?
C11 N3 Co1 122.77(16) . 9_554 ?
O2 N4 O1 124.0(3) . . ?
O2 N4 C19 118.0(3) . . ?
O1 N4 C19 117.9(3) . . ?
N2 C1 C4 125.3(2) . . ?
N2 C1 C16 110.5(2) . . ?
C4 C1 C16 124.1(2) . . ?
N1 C2 C4 125.1(2) . . ?
N1 C2 C17 110.5(2) . . ?
C4 C2 C17 124.3(2) . . ?
N1 C3 C7 125.0(2) . . ?
N1 C3 C9 110.3(2) . . ?
C7 C3 C9 124.7(2) . . ?
C1 C4 C2 123.6(2) . . ?
C1 C4 C10 118.1(2) . . ?
C2 C4 C10 118.3(2) . . ?
N2 C5 C7 125.8(2) . 10_667 ?
N2 C5 C13 110.4(2) . . ?
C7 C5 C13 123.8(2) 10_667 . ?
C8 C6 C15 117.0(2) . . ?
C8 C6 C7 121.9(2) . . ?
C15 C6 C7 121.1(2) . . ?
C3 C7 C5 125.3(2) . 10_667 ?
C3 C7 C6 118.0(2) . . ?
C5 C7 C6 116.7(2) 10_667 . ?
C14 C8 C6 119.3(2) . . ?
C14 C8 H8 120.3 . . ?
C6 C8 H8 120.3 . . ?
C17 C9 C3 107.1(2) . . ?
C17 C9 H9 126.4 . . ?
C3 C9 H9 126.4 . . ?
C12 C10 C20 118.7(2) . . ?
C12 C10 C4 120.3(2) . . ?
C20 C10 C4 121.0(2) . . ?
N3 C11 C15 123.2(2) . . ?
N3 C11 H11 118.4 . . ?
C15 C11 H11 118.4 . . ?
C18 C12 C10 121.4(3) . . ?
C18 C12 H12 119.3 . . ?
C10 C12 H12 119.3 . . ?
C16 C13 C5 107.4(2) . . ?
C16 C13 H13 126.3 . . ?
C5 C13 H13 126.3 . . ?
N3 C14 C8 123.9(2) . . ?
N3 C14 H14 118.0 . . ?
C8 C14 H14 118.0 . . ?
C11 C15 C6 120.0(2) . . ?
C11 C15 H15 120.0 . . ?
C6 C15 H15 120.0 . . ?
C13 C16 C1 106.7(2) . . ?
C13 C16 H16 126.7 . . ?
C1 C16 H16 126.7 . . ?
C9 C17 C2 107.3(2) . . ?
C9 C17 H17 126.4 . . ?
C2 C17 H17 126.4 . . ?
C19 C18 C12 118.5(3) . . ?
C19 C18 H18 120.7 . . ?
C12 C18 H18 120.7 . . ?
C18 C19 C21 121.9(2) . . ?
C18 C19 N4 118.6(3) . . ?
C21 C19 N4 119.4(3) . . ?
C21 C20 C10 120.8(3) . . ?
C21 C20 H20 119.6 . . ?
C10 C20 H20 119.6 . . ?
C19 C21 C20 118.7(3) . . ?
C19 C21 H21 120.7 . . ?
C20 C21 H21 120.7 . . ?

# SQUEEZE RESULTS (Version =  30715)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.001 323 100 'crystallization solvent'
2 0.014 0.266 0.945 13 0 ' '
3 0.067 0.414 0.612 12 0 ' '
4 0.081 0.680 0.721 12 0 ' '
5 0.333 0.667 0.631 322 100 'crystallization solvent'
6 0.253 0.986 0.945 13 0 ' '
7 0.266 0.253 0.055 13 0 ' '
8 0.320 0.400 0.721 12 0 ' '
9 0.347 0.933 0.612 12 0 ' '
10 0.400 0.081 0.279 12 0 ' '
11 0.414 0.347 0.388 12 0 ' '
12 0.667 0.333 0.298 322 100 'crystallization solvent'
13 0.586 0.653 0.612 12 0 ' '
14 0.600 0.919 0.721 13 0 ' '
15 0.653 0.067 0.388 13 0 ' '
16 0.680 0.600 0.279 12 0 ' '
17 0.734 0.747 0.945 13 0 ' '
18 0.747 0.014 0.055 13 0 ' '
19 0.919 0.320 0.279 12 0 ' '
20 0.933 0.586 0.388 12 0 ' '
21 0.986 0.734 0.055 12 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

_refine_diff_density_max         0.394
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.058



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_gs42_sq
_database_code_depnum_ccdc_archive 'CCDC 1573818'
_audit_update_record             
;
2017-09-11 deposited with the CCDC.
2017-10-30 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         'C50 H34 N8 O9 Zn3'
_chemical_formula_sum            'C50 H34 N8 O9 Zn3'
_chemical_formula_weight         1086.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   26.3576(17)
_cell_length_b                   10.1239(6)
_cell_length_c                   27.0731(17)
_cell_angle_alpha                90
_cell_angle_beta                 101.522(2)
_cell_angle_gamma                90
_cell_volume                     7078.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    4677
_cell_measurement_theta_min      1.58
_cell_measurement_theta_max      25.1

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.020
_exptl_crystal_F_000             2208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.052
_shelx_estimated_absorpt_T_min   0.771
_shelx_estimated_absorpt_T_max   0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS micro-focus'
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '1 deg. φ and ω scans'
_diffrn_detector_area_resol_mean 1.75
_diffrn_reflns_number            25125
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.577
_diffrn_reflns_theta_max         25.112
_diffrn_reflns_theta_full        25.112
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             6260
_reflns_number_gt                4677
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.

 The crystal contains also disordered molecules of the
 crystallization solvent (DMF/H2O) which could not be modeled
 reliably by discrete atoms. Its contribution to the diffraction
 pattern was subtracted using the Squeeze technique in the
 PLATON software (Spek, 2015).
;
_computing_data_collection       'Apex2, Bruker-AXS'
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0845P)²+82.9406P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6260
_refine_ls_number_parameters     329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0776
_refine_ls_wR_factor_ref         0.2205
_refine_ls_wR_factor_gt          0.2064
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.006
_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 0.33418(3) 0.96089(7) 0.48506(3) 0.0282(2) Uani 1 1 d . . . . .
Zn2 Zn 0.5000 0.50683(17) 0.2500 0.0215(3) Uani 0.74 2 d S T P . .
Zn2' Zn 0.5000 0.4244(5) 0.2500 0.0199(8) Uani 0.26 2 d S T P . .
O1 O 0.5000 0.7152(10) 0.2500 0.061(3) Uani 0.74 2 d S T P . .
O1' O 0.5000 0.186(3) 0.2500 0.054(8) Uani 0.26 2 d S T P . .
O2 O 0.36720(16) 0.8028(4) 0.46176(16) 0.0300(10) Uani 1 1 d . . . . .
O3 O 0.37511(17) 0.0989(4) 0.45753(18) 0.0383(11) Uani 1 1 d . . . . .
O4 O 0.32199(19) 0.6822(5) 0.50611(19) 0.0446(12) Uani 1 1 d . . . . .
O5 O 0.32733(17) 0.2045(4) 0.50365(18) 0.0376(11) Uani 1 1 d . . . . .
N1 N 0.52372(18) 0.4697(5) 0.32634(18) 0.0279(11) Uani 1 1 d . . . . .
N2 N 0.23614(18) 0.4645(5) 0.06390(17) 0.0240(11) Uani 1 1 d . . . . .
N3 N 0.42449(18) 0.4711(5) 0.25788(18) 0.0279(11) Uani 1 1 d . . . . .
C1 C 0.3572(2) 0.4492(5) 0.4723(2) 0.0217(12) Uani 1 1 d . . . . .
H1 H 0.3380 0.4459 0.4985 0.026 Uiso 1 1 calc R U . . .
C2 C 0.3692(2) 0.5698(6) 0.4541(2) 0.0235(13) Uani 1 1 d . . . . .
C3 C 0.3725(2) 0.3334(5) 0.4529(2) 0.0250(13) Uani 1 1 d . . . . .
C4 C 0.3510(2) 0.6947(5) 0.4757(2) 0.0251(13) Uani 1 1 d . . . . .
C5 C 0.3971(2) 0.5736(6) 0.4149(2) 0.0240(13) Uani 1 1 d . . . . .
H5 H 0.4060 0.6564 0.4025 0.029 Uiso 1 1 calc R U . . .
C6 C 0.5736(2) 0.4645(6) 0.3527(2) 0.0286(13) Uani 1 1 d . . . . .
C7 C 0.2498(2) 0.3666(6) 0.0972(2) 0.0309(14) Uani 1 1 d . . . . .
H7 H 0.2263 0.2954 0.0971 0.037 Uiso 1 1 calc R U . . .
C8 C 0.3310(2) 0.4694(6) 0.1327(2) 0.0285(14) Uani 1 1 d . . . . .
C9 C 0.4930(2) 0.4586(6) 0.3613(2) 0.0279(13) Uani 1 1 d . . . . .
C10 C 0.4115(2) 0.4584(6) 0.3943(2) 0.0241(12) Uani 1 1 d . . . . .
C11 C 0.3819(2) 0.4685(6) 0.1686(2) 0.0302(14) Uani 1 1 d . . . . .
C12 C 0.3996(2) 0.3377(6) 0.4137(2) 0.0266(13) Uani 1 1 d . . . . .
H12 H 0.4101 0.2579 0.4002 0.032 Uiso 1 1 calc R U . . .
C13 C 0.5244(2) 0.4429(7) 0.4107(2) 0.0348(15) Uani 1 1 d . . . . .
H13 H 0.5124 0.4316 0.4412 0.042 Uiso 1 1 calc R U . . .
C14 C 0.2958(2) 0.3632(6) 0.1314(2) 0.0323(14) Uani 1 1 d . . . . .
H14 H 0.3039 0.2907 0.1539 0.039 Uiso 1 1 calc R U . . .
C15 C 0.4067(2) 0.4693(6) 0.3023(2) 0.0311(14) Uani 1 1 d . . . . .
C16 C 0.2692(2) 0.5652(6) 0.0651(2) 0.0273(14) Uani 1 1 d . . . . .
H16 H 0.2598 0.6359 0.0420 0.033 Uiso 1 1 calc R U . . .
C17 C 0.4385(2) 0.4639(6) 0.3506(2) 0.0261(13) Uani 1 1 d . . . . .
C18 C 0.3809(2) 0.4719(7) 0.2203(2) 0.0330(15) Uani 1 1 d . . . . .
C19 C 0.5747(2) 0.4473(7) 0.4055(2) 0.0359(16) Uani 1 1 d . . . . .
H19 H 0.6045 0.4404 0.4316 0.043 Uiso 1 1 calc R U . . .
C20 C 0.3573(2) 0.2047(6) 0.4732(2) 0.0324(15) Uani 1 1 d . . . . .
C21 C 0.3516(2) 0.4751(7) 0.2924(2) 0.0376(16) Uani 1 1 d . . . . .
H21 H 0.3303 0.4769 0.3168 0.045 Uiso 1 1 calc R U . . .
C22 C 0.3163(2) 0.5714(6) 0.0985(2) 0.0265(13) Uani 1 1 d . . . . .
H22 H 0.3386 0.6451 0.0980 0.032 Uiso 1 1 calc R U . . .
C23 C 0.3353(2) 0.4775(7) 0.2418(3) 0.0402(17) Uani 1 1 d . . . . .
H23 H 0.3005 0.4820 0.2239 0.048 Uiso 1 1 calc R U . . .
N5 N 0.3291(3) 0.9307(7) 0.5571(2) 0.0556(18) Uani 1 1 d . . . . .
C24 C 0.2833(3) 0.9880(9) 0.5707(3) 0.061(2) Uani 1 1 d . . . . .
H24A H 0.2799 0.9555 0.6040 0.091 Uiso 1 1 calc R U . . .
H24B H 0.2526 0.9627 0.5457 0.091 Uiso 1 1 calc R U . . .
H24C H 0.2865 1.0845 0.5717 0.091 Uiso 1 1 calc R U . . .
C25 C 0.3776(4) 0.9643(15) 0.5920(4) 0.118(5) Uani 1 1 d . . . . .
H25A H 0.3757 1.0553 0.6039 0.177 Uiso 1 1 calc R U . . .
H25B H 0.4067 0.9562 0.5746 0.177 Uiso 1 1 calc R U . . .
H25C H 0.3828 0.9038 0.6209 0.177 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.984(4) . ?
Zn1 O3 1.998(4) 1_565 ?
Zn1 N5 2.004(6) . ?
Zn1 N2 2.052(5) 4 ?
Zn1 C20 2.578(6) 1_565 ?
Zn2 Zn2' 0.835(4) . ?
Zn2 N1 2.071(5) . ?
Zn2 N1 2.071(5) 2_655 ?
Zn2 N3 2.075(5) . ?
Zn2 N3 2.075(5) 2_655 ?
Zn2 O1 2.110(10) . ?
Zn2' N1 2.087(5) . ?
Zn2' N1 2.087(5) 2_655 ?
Zn2' N3 2.098(5) . ?
Zn2' N3 2.098(5) 2_655 ?
Zn2' O1' 2.41(3) . ?
O2 C4 1.260(7) . ?
O3 C20 1.276(8) . ?
O3 Zn1 1.998(4) 1_545 ?
O4 C4 1.237(7) . ?
O5 C20 1.250(8) . ?
N1 C6 1.366(8) . ?
N1 C9 1.366(7) . ?
N2 C16 1.337(8) . ?
N2 C7 1.340(8) . ?
N2 Zn1 2.052(5) 4_545 ?
N3 C18 1.375(8) . ?
N3 C15 1.376(7) . ?
C1 C3 1.377(8) . ?
C1 C2 1.377(8) . ?
C1 H1 0.9500 . ?
C2 C5 1.407(8) . ?
C2 C4 1.512(8) . ?
C3 C12 1.395(8) . ?
C3 C20 1.498(8) . ?
C5 C10 1.379(8) . ?
C5 H5 0.9500 . ?
C6 C11 1.407(8) 2_655 ?
C6 C19 1.435(8) . ?
C7 C14 1.371(9) . ?
C7 H7 0.9500 . ?
C8 C22 1.390(8) . ?
C8 C14 1.416(9) . ?
C8 C11 1.492(8) . ?
C9 C17 1.409(8) . ?
C9 C13 1.434(9) . ?
C10 C12 1.391(8) . ?
C10 C17 1.499(8) . ?
C11 C18 1.404(8) . ?
C11 C6 1.407(8) 2_655 ?
C12 H12 0.9500 . ?
C13 C19 1.360(9) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C17 1.405(9) . ?
C15 C21 1.425(9) . ?
C16 C22 1.385(9) . ?
C16 H16 0.9500 . ?
C18 C23 1.437(8) . ?
C19 H19 0.9500 . ?
C20 Zn1 2.578(6) 1_545 ?
C21 C23 1.351(9) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
N5 C24 1.451(10) . ?
N5 C25 1.472(12) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 O3 98.15(17) . 1_565 ?
O2 Zn1 N5 107.8(2) . . ?
O3 Zn1 N5 128.0(3) 1_565 . ?
O2 Zn1 N2 101.89(18) . 4 ?
O3 Zn1 N2 103.40(19) 1_565 4 ?
N5 Zn1 N2 113.8(2) . 4 ?
O2 Zn1 C20 127.10(19) . 1_565 ?
O3 Zn1 C20 29.00(19) 1_565 1_565 ?
N5 Zn1 C20 109.3(3) . 1_565 ?
N2 Zn1 C20 96.18(19) 4 1_565 ?
Zn2' Zn2 N1 79.53(15) . . ?
Zn2' Zn2 N1 79.53(15) . 2_655 ?
N1 Zn2 N1 159.1(3) . 2_655 ?
Zn2' Zn2 N3 79.97(15) . . ?
N1 Zn2 N3 88.30(18) . . ?
N1 Zn2 N3 88.08(19) 2_655 . ?
Zn2' Zn2 N3 79.98(15) . 2_655 ?
N1 Zn2 N3 88.07(19) . 2_655 ?
N1 Zn2 N3 88.30(18) 2_655 2_655 ?
N3 Zn2 N3 159.9(3) . 2_655 ?
Zn2' Zn2 O1 180.0 . . ?
N1 Zn2 O1 100.47(15) . . ?
N1 Zn2 O1 100.47(15) 2_655 . ?
N3 Zn2 O1 100.03(15) . . ?
N3 Zn2 O1 100.02(15) 2_655 . ?
C4 O2 Zn1 114.1(4) . . ?
C20 O3 Zn1 101.6(4) . 1_545 ?
C6 N1 C9 106.1(5) . . ?
C6 N1 Zn2 126.6(4) . . ?
C9 N1 Zn2 127.1(4) . . ?
C6 N1 Zn2' 125.1(4) . . ?
C9 N1 Zn2' 124.4(4) . . ?
C16 N2 C7 117.5(5) . . ?
C16 N2 Zn1 122.0(4) . 4_545 ?
C7 N2 Zn1 120.5(4) . 4_545 ?
C18 N3 C15 105.5(5) . . ?
C18 N3 Zn2 126.9(4) . . ?
C15 N3 Zn2 126.4(4) . . ?
C18 N3 Zn2' 126.6(4) . . ?
C15 N3 Zn2' 125.6(4) . . ?
C3 C1 C2 120.9(5) . . ?
C3 C1 H1 119.5 . . ?
C2 C1 H1 119.5 . . ?
C1 C2 C5 119.1(5) . . ?
C1 C2 C4 119.3(5) . . ?
C5 C2 C4 121.6(5) . . ?
C1 C3 C12 119.7(5) . . ?
C1 C3 C20 118.8(5) . . ?
C12 C3 C20 121.4(5) . . ?
O4 C4 O2 125.5(5) . . ?
O4 C4 C2 117.3(5) . . ?
O2 C4 C2 117.2(5) . . ?
C10 C5 C2 120.7(5) . . ?
C10 C5 H5 119.7 . . ?
C2 C5 H5 119.7 . . ?
N1 C6 C11 125.3(5) . 2_655 ?
N1 C6 C19 110.5(5) . . ?
C11 C6 C19 124.1(6) 2_655 . ?
N2 C7 C14 123.7(6) . . ?
N2 C7 H7 118.1 . . ?
C14 C7 H7 118.1 . . ?
C22 C8 C14 117.0(5) . . ?
C22 C8 C11 122.3(6) . . ?
C14 C8 C11 120.7(6) . . ?
N1 C9 C17 125.1(5) . . ?
N1 C9 C13 110.1(5) . . ?
C17 C9 C13 124.8(5) . . ?
C5 C10 C12 119.3(5) . . ?
C5 C10 C17 120.1(5) . . ?
C12 C10 C17 120.7(5) . . ?
C18 C11 C6 126.4(6) . 2_655 ?
C18 C11 C8 117.1(5) . . ?
C6 C11 C8 116.5(5) 2_655 . ?
C10 C12 C3 120.3(5) . . ?
C10 C12 H12 119.8 . . ?
C3 C12 H12 119.8 . . ?
C19 C13 C9 107.0(5) . . ?
C19 C13 H13 126.5 . . ?
C9 C13 H13 126.5 . . ?
C7 C14 C8 119.0(6) . . ?
C7 C14 H14 120.5 . . ?
C8 C14 H14 120.5 . . ?
N3 C15 C17 124.7(5) . . ?
N3 C15 C21 110.2(5) . . ?
C17 C15 C21 125.1(5) . . ?
N2 C16 C22 123.1(5) . . ?
N2 C16 H16 118.4 . . ?
C22 C16 H16 118.4 . . ?
C15 C17 C9 126.0(5) . . ?
C15 C17 C10 116.5(5) . . ?
C9 C17 C10 117.5(5) . . ?
N3 C18 C11 123.8(5) . . ?
N3 C18 C23 110.1(5) . . ?
C11 C18 C23 126.0(6) . . ?
C13 C19 C6 106.3(6) . . ?
C13 C19 H19 126.9 . . ?
C6 C19 H19 126.9 . . ?
O5 C20 O3 122.7(6) . . ?
O5 C20 C3 119.5(6) . . ?
O3 C20 C3 117.7(5) . . ?
O5 C20 Zn1 73.7(3) . 1_545 ?
O3 C20 Zn1 49.4(3) . 1_545 ?
C3 C20 Zn1 164.8(5) . 1_545 ?
C23 C21 C15 107.4(5) . . ?
C23 C21 H21 126.3 . . ?
C15 C21 H21 126.3 . . ?
C16 C22 C8 119.7(5) . . ?
C16 C22 H22 120.2 . . ?
C8 C22 H22 120.2 . . ?
C21 C23 C18 106.7(6) . . ?
C21 C23 H23 126.7 . . ?
C18 C23 H23 126.7 . . ?
C24 N5 C25 113.9(8) . . ?
C24 N5 Zn1 114.1(5) . . ?
C25 N5 Zn1 111.8(7) . . ?
N5 C24 H24A 109.5 . . ?
N5 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N5 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C25 H25A 109.5 . . ?
N5 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N5 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

# SQUEEZE RESULTS (Version =  30715)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.026 0.423 0.003 3002 605 'disordered DMF '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

_refine_diff_density_max         1.339
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.124



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_gs38x_sq
_database_code_depnum_ccdc_archive 'CCDC 1573812'
_audit_update_record             
;
2017-09-11 deposited with the CCDC.
2017-10-30 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         'C42 H24 Mn N8 O4'
_chemical_formula_sum            'C42 H24 Mn N8 O4'
_chemical_formula_weight         759.63

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/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   16.9401(9)
_cell_length_b                   13.6509(7)
_cell_length_c                   17.6168(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.995(2)
_cell_angle_gamma                90
_cell_volume                     3984.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    5637
_cell_measurement_theta_min      1.87
_cell_measurement_theta_max      25.1

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_F_000             1556
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.382
_shelx_estimated_absorpt_T_min   0.878
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS micro-focus'
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '1 deg. φ and ω scans'
_diffrn_detector_area_resol_mean 1.75
_diffrn_reflns_number            16291
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.874
_diffrn_reflns_theta_max         25.111
_diffrn_reflns_theta_full        25.111
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             7001
_reflns_number_gt                5637
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.

 The structure contains DMF crystallization solvent, which
 could not be modelled reliably by discrete atoms. Its
 contribution was subtracted by the Squeeze technique, using
 the PLATON software (Spek, 2015).
 The non-coordinating parts of the structure are partly
 disordered as well.
;

_computing_data_collection       'Apex2, Bruker-AXS'
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0426P)²+7.1655P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7001
_refine_ls_number_parameters     496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.1272
_refine_ls_wR_factor_gt          0.1170
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.34340(2) 0.76155(3) 0.45141(2) 0.02234(12) Uani 1 1 d . . . . .
O1 O -0.19428(15) 0.5877(2) 0.52861(18) 0.0650(8) Uani 1 1 d . . . . .
O2 O 0.89128(18) 0.8397(2) 0.3699(2) 0.0875(12) Uani 1 1 d . . . . .
O3 O 0.89669(19) 0.9762(3) 0.4337(3) 0.1016(14) Uani 1 1 d . . . . .
O4 O -0.1910(2) 0.7196(3) 0.5883(2) 0.1260(19) Uani 1 1 d . . . . .
N1 N 0.45769(13) 0.72061(17) 0.51594(13) 0.0251(5) Uani 1 1 d . . . . .
N2 N 0.23616(14) 0.84417(19) 0.42344(14) 0.0325(6) Uani 1 1 d . . . . .
N3 N 0.19452(14) 1.15892(17) 0.14575(14) 0.0289(5) Uani 1 1 d . . . . .
N4 N 0.29254(13) 0.68778(18) 0.53433(13) 0.0287(5) Uani 1 1 d . . . . .
N5 N 0.40195(14) 0.87703(18) 0.40662(15) 0.0336(6) Uani 1 1 d . . . . .
N6 N -0.16199(16) 0.6634(2) 0.55073(16) 0.0437(7) Uani 1 1 d . . . . .
N7 N 0.49588(18) 0.3560(3) 0.75402(18) 0.0544(9) Uani 1 1 d . . . . .
N9 N 0.8625(2) 0.9007(3) 0.4086(3) 0.0779(13) Uani 1 1 d . . . . .
C1 C 0.21219(17) 0.6852(2) 0.53654(16) 0.0323(7) Uani 1 1 d . . . . .
C2 C 0.22021(17) 1.0690(2) 0.13312(18) 0.0315(7) Uani 1 1 d . . . . .
H2 H 0.2187 1.0492 0.0811 0.038 Uiso 1 1 calc R U . . .
C3 C 0.47229(17) 0.6481(2) 0.57057(15) 0.0265(6) Uani 1 1 d . . . . .
C4 C 0.22120(17) 0.9138(2) 0.36620(18) 0.0332(7) Uani 1 1 d . . . . .
C5 C 0.25126(16) 1.0302(2) 0.26844(18) 0.0302(7) Uani 1 1 d . . . . .
C6 C 0.28028(17) 0.9597(2) 0.33277(18) 0.0339(7) Uani 1 1 d . . . . .
C7 C 0.32991(17) 0.6174(2) 0.58448(16) 0.0302(7) Uani 1 1 d . . . . .
C8 C 0.55848(17) 0.6363(2) 0.59680(17) 0.0314(7) Uani 1 1 d . . . . .
H8 H 0.5848 0.5910 0.6347 0.038 Uiso 1 1 calc R U . . .
C9 C 0.13550(17) 0.9316(2) 0.34460(18) 0.0356(7) Uani 1 1 d . . . . .
H9 H 0.1091 0.9761 0.3061 0.043 Uiso 1 1 calc R U . . .
C10 C 0.09979(17) 0.8730(2) 0.38958(18) 0.0351(7) Uani 1 1 d . . . . .
H10 H 0.0437 0.8693 0.3890 0.042 Uiso 1 1 calc R U . . .
C11 C 0.59453(17) 0.7009(2) 0.55781(17) 0.0325(7) Uani 1 1 d . . . . .
H11 H 0.6510 0.7096 0.5627 0.039 Uiso 1 1 calc R U . . .
C12 C 0.53182(16) 0.7545(2) 0.50733(16) 0.0269(6) Uani 1 1 d . . . . .
C13 C 0.41326(17) 0.5968(2) 0.60049(15) 0.0281(6) Uani 1 1 d . . . . .
C14 C 0.06713(17) 0.7266(2) 0.50274(16) 0.0310(7) Uani 1 1 d . . . . .
C15 C 0.16260(17) 0.8173(2) 0.43840(17) 0.0332(7) Uani 1 1 d . . . . .
C16 C 0.1985(2) 1.1848(2) 0.21984(18) 0.0405(8) Uani 1 1 d . . . . .
H16 H 0.1816 1.2489 0.2302 0.049 Uiso 1 1 calc R U . . .
C17 C 0.44222(17) 0.5140(2) 0.65438(16) 0.0313(7) Uani 1 1 d . . . . .
C18 C 0.54382(17) 0.8305(2) 0.45700(19) 0.0330(7) Uani 1 1 d . . . . .
C19 C 0.62871(18) 0.8485(2) 0.44787(19) 0.0354(7) Uani 1 1 d . . . . .
C20 C 0.66917(18) 0.9349(2) 0.4728(2) 0.0407(8) Uani 1 1 d . . . . .
H20 H 0.6437 0.9831 0.4984 0.049 Uiso 1 1 calc R U . . .
C21 C 0.24876(19) 1.0038(2) 0.19198(19) 0.0370(7) Uani 1 1 d . . . . .
H21 H 0.2668 0.9408 0.1803 0.044 Uiso 1 1 calc R U . . .
C22 C -0.08308(18) 0.6863(3) 0.53256(17) 0.0362(7) Uani 1 1 d . . . . .
C23 C 0.48366(18) 0.8885(2) 0.4117(2) 0.0427(8) Uani 1 1 d . . . . .
C24 C 0.2256(2) 1.1234(2) 0.28188(18) 0.0396(8) Uani 1 1 d . . . . .
H24 H 0.2267 1.1449 0.3333 0.048 Uiso 1 1 calc R U . . .
C25 C 0.4801(2) 0.4339(2) 0.63013(18) 0.0400(8) Uani 1 1 d . . . . .
H25 H 0.4888 0.4312 0.5786 0.048 Uiso 1 1 calc R U . . .
C26 C 0.43247(18) 0.5140(3) 0.73069(18) 0.0410(8) Uani 1 1 d . . . . .
H26 H 0.4071 0.5677 0.7504 0.049 Uiso 1 1 calc R U . . .
C27 C 0.36423(19) 0.9445(2) 0.3539(2) 0.0427(8) Uani 1 1 d . . . . .
C28 C 0.27048(18) 0.5685(3) 0.61959(18) 0.0431(9) Uani 1 1 d . . . . .
H28 H 0.2800 0.5164 0.6561 0.052 Uiso 1 1 calc R U . . .
C29 C 0.15176(17) 0.7446(2) 0.49181(17) 0.0325(7) Uani 1 1 d . . . . .
C30 C 0.19880(18) 0.6116(3) 0.59021(18) 0.0429(9) Uani 1 1 d . . . . .
H30 H 0.1485 0.5958 0.6030 0.051 Uiso 1 1 calc R U . . .
C31 C 0.4603(2) 0.4347(3) 0.7777(2) 0.0587(12) Uani 1 1 d . . . . .
H31 H 0.4537 0.4361 0.8299 0.070 Uiso 1 1 calc R U . . .
C32 C 0.74663(19) 0.9516(3) 0.4606(2) 0.0470(9) Uani 1 1 d . . . . .
H32 H 0.7743 1.0107 0.4779 0.056 Uiso 1 1 calc R U . . .
C33 C 0.5055(2) 0.3574(3) 0.6810(2) 0.0486(9) Uani 1 1 d . . . . .
H33 H 0.5311 0.3030 0.6627 0.058 Uiso 1 1 calc R U . . .
C34 C 0.7820(2) 0.8823(3) 0.4236(3) 0.0536(10) Uani 1 1 d . . . . .
C35 C -0.0512(2) 0.6256(3) 0.4876(3) 0.0600(12) Uani 1 1 d . . . . .
H35 H -0.0800 0.5690 0.4659 0.072 Uiso 1 1 calc R U . . .
C36 C 0.4238(2) 1.0004(3) 0.3252(3) 0.0777(16) Uani 1 1 d . . . . .
H36 H 0.4137 1.0516 0.2880 0.093 Uiso 1 1 calc R U . . .
C37 C 0.0244(2) 0.6459(3) 0.4730(3) 0.0674(14) Uani 1 1 d . . . . .
H37 H 0.0471 0.6023 0.4412 0.081 Uiso 1 1 calc R U . . .
C38 C 0.6682(2) 0.7788(3) 0.4123(3) 0.0551(10) Uani 1 1 d . . . . .
H38 H 0.6421 0.7182 0.3970 0.066 Uiso 1 1 calc R U . . .
C39 C 0.4965(2) 0.9665(3) 0.3609(3) 0.0810(17) Uani 1 1 d . . . . .
H39 H 0.5472 0.9899 0.3539 0.097 Uiso 1 1 calc R U . . .
C40 C 0.7443(3) 0.7948(3) 0.3984(3) 0.0665(13) Uani 1 1 d . . . . .
H40 H 0.7700 0.7474 0.3724 0.080 Uiso 1 1 calc R U . . .
C41 C 0.0319(3) 0.7875(4) 0.5458(3) 0.108(2) Uani 1 1 d . . . . .
H41 H 0.0591 0.8460 0.5654 0.129 Uiso 1 1 calc R U . . .
C42 C -0.0431(3) 0.7673(5) 0.5624(3) 0.121(3) Uani 1 1 d . . . . .
H42 H -0.0659 0.8102 0.5945 0.146 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 N4 2.101(2) . ?
Mn1 N5 2.102(2) . ?
Mn1 N1 2.107(2) . ?
Mn1 N2 2.108(2) . ?
Mn1 N3 2.202(2) 2_545 ?
O1 N6 1.196(4) . ?
O2 N9 1.237(5) . ?
O3 N9 1.219(5) . ?
O4 N6 1.184(4) . ?
N1 C3 1.367(4) . ?
N1 C12 1.376(3) . ?
N2 C4 1.370(4) . ?
N2 C15 1.376(4) . ?
N3 C2 1.336(4) . ?
N3 C16 1.340(4) . ?
N3 Mn1 2.202(2) 2 ?
N4 C7 1.368(4) . ?
N4 C1 1.370(4) . ?
N5 C27 1.368(4) . ?
N5 C23 1.377(4) . ?
N6 C22 1.471(4) . ?
N7 C33 1.330(5) . ?
N7 C31 1.340(5) . ?
N9 C34 1.465(4) . ?
C1 C29 1.411(4) . ?
C1 C30 1.430(4) . ?
C2 C21 1.376(4) . ?
C2 H2 0.9500 . ?
C3 C13 1.409(4) . ?
C3 C8 1.446(4) . ?
C4 C6 1.409(4) . ?
C4 C9 1.443(4) . ?
C5 C24 1.380(4) . ?
C5 C21 1.386(4) . ?
C5 C6 1.491(4) . ?
C6 C27 1.409(4) . ?
C7 C13 1.410(4) . ?
C7 C28 1.449(4) . ?
C8 C11 1.341(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.354(4) . ?
C9 H9 0.9500 . ?
C10 C15 1.438(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.436(4) . ?
C11 H11 0.9500 . ?
C12 C18 1.407(4) . ?
C13 C17 1.492(4) . ?
C14 C41 1.346(5) . ?
C14 C37 1.362(5) . ?
C14 C29 1.506(4) . ?
C15 C29 1.406(4) . ?
C16 C24 1.378(4) . ?
C16 H16 0.9500 . ?
C17 C25 1.380(5) . ?
C17 C26 1.388(4) . ?
C18 C23 1.401(4) . ?
C18 C19 1.500(4) . ?
C19 C38 1.386(5) . ?
C19 C20 1.389(5) . ?
C20 C32 1.392(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C35 1.336(5) . ?
C22 C42 1.345(5) . ?
C23 C39 1.435(5) . ?
C24 H24 0.9500 . ?
C25 C33 1.385(4) . ?
C25 H25 0.9500 . ?
C26 C31 1.385(5) . ?
C26 H26 0.9500 . ?
C27 C36 1.439(5) . ?
C28 C30 1.352(4) . ?
C28 H28 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C34 1.356(5) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C40 1.383(6) . ?
C35 C37 1.385(5) . ?
C35 H35 0.9500 . ?
C36 C39 1.342(5) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C40 1.377(5) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.389(5) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?

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
N4 Mn1 N5 156.12(10) . . ?
N4 Mn1 N1 87.78(9) . . ?
N5 Mn1 N1 87.08(9) . . ?
N4 Mn1 N2 87.76(9) . . ?
N5 Mn1 N2 87.82(9) . . ?
N1 Mn1 N2 156.76(10) . . ?
N4 Mn1 N3 98.05(9) . 2_545 ?
N5 Mn1 N3 105.63(10) . 2_545 ?
N1 Mn1 N3 109.73(9) . 2_545 ?
N2 Mn1 N3 93.48(9) . 2_545 ?
C3 N1 C12 106.6(2) . . ?
C3 N1 Mn1 125.70(18) . . ?
C12 N1 Mn1 127.48(18) . . ?
C4 N2 C15 106.8(2) . . ?
C4 N2 Mn1 124.2(2) . . ?
C15 N2 Mn1 125.7(2) . . ?
C2 N3 C16 116.9(3) . . ?
C2 N3 Mn1 120.5(2) . 2 ?
C16 N3 Mn1 122.47(19) . 2 ?
C7 N4 C1 107.0(2) . . ?
C7 N4 Mn1 125.73(19) . . ?
C1 N4 Mn1 125.84(19) . . ?
C27 N5 C23 106.8(3) . . ?
C27 N5 Mn1 124.71(19) . . ?
C23 N5 Mn1 127.4(2) . . ?
O4 N6 O1 121.8(3) . . ?
O4 N6 C22 119.1(3) . . ?
O1 N6 C22 119.2(3) . . ?
C33 N7 C31 116.3(3) . . ?
O3 N9 O2 123.8(3) . . ?
O3 N9 C34 118.0(4) . . ?
O2 N9 C34 118.2(4) . . ?
N4 C1 C29 125.4(3) . . ?
N4 C1 C30 109.4(3) . . ?
C29 C1 C30 125.2(3) . . ?
N3 C2 C21 123.0(3) . . ?
N3 C2 H2 118.5 . . ?
C21 C2 H2 118.5 . . ?
N1 C3 C13 125.7(3) . . ?
N1 C3 C8 109.2(2) . . ?
C13 C3 C8 125.0(3) . . ?
N2 C4 C6 125.2(3) . . ?
N2 C4 C9 109.5(3) . . ?
C6 C4 C9 125.3(3) . . ?
C24 C5 C21 117.3(3) . . ?
C24 C5 C6 122.1(3) . . ?
C21 C5 C6 120.6(3) . . ?
C27 C6 C4 126.1(3) . . ?
C27 C6 C5 116.8(3) . . ?
C4 C6 C5 117.0(3) . . ?
N4 C7 C13 125.4(3) . . ?
N4 C7 C28 109.3(2) . . ?
C13 C7 C28 125.4(3) . . ?
C11 C8 C3 107.5(3) . . ?
C11 C8 H8 126.3 . . ?
C3 C8 H8 126.3 . . ?
C10 C9 C4 107.1(3) . . ?
C10 C9 H9 126.5 . . ?
C4 C9 H9 126.5 . . ?
C9 C10 C15 107.3(3) . . ?
C9 C10 H10 126.4 . . ?
C15 C10 H10 126.4 . . ?
C8 C11 C12 107.2(3) . . ?
C8 C11 H11 126.4 . . ?
C12 C11 H11 126.4 . . ?
N1 C12 C18 124.9(3) . . ?
N1 C12 C11 109.6(2) . . ?
C18 C12 C11 125.5(3) . . ?
C3 C13 C7 125.8(3) . . ?
C3 C13 C17 116.7(2) . . ?
C7 C13 C17 117.5(3) . . ?
C41 C14 C37 117.0(3) . . ?
C41 C14 C29 121.1(3) . . ?
C37 C14 C29 121.7(3) . . ?
N2 C15 C29 124.4(3) . . ?
N2 C15 C10 109.4(3) . . ?
C29 C15 C10 126.1(3) . . ?
N3 C16 C24 123.5(3) . . ?
N3 C16 H16 118.2 . . ?
C24 C16 H16 118.2 . . ?
C25 C17 C26 117.2(3) . . ?
C25 C17 C13 121.1(3) . . ?
C26 C17 C13 121.8(3) . . ?
C23 C18 C12 126.3(3) . . ?
C23 C18 C19 116.5(3) . . ?
C12 C18 C19 117.1(3) . . ?
C38 C19 C20 118.2(3) . . ?
C38 C19 C18 120.0(3) . . ?
C20 C19 C18 121.7(3) . . ?
C19 C20 C32 120.6(3) . . ?
C19 C20 H20 119.7 . . ?
C32 C20 H20 119.7 . . ?
C2 C21 C5 119.9(3) . . ?
C2 C21 H21 120.0 . . ?
C5 C21 H21 120.0 . . ?
C35 C22 C42 120.6(3) . . ?
C35 C22 N6 119.7(3) . . ?
C42 C22 N6 119.7(3) . . ?
N5 C23 C18 125.1(3) . . ?
N5 C23 C39 108.9(3) . . ?
C18 C23 C39 126.0(3) . . ?
C16 C24 C5 119.3(3) . . ?
C16 C24 H24 120.3 . . ?
C5 C24 H24 120.3 . . ?
C17 C25 C33 119.9(3) . . ?
C17 C25 H25 120.0 . . ?
C33 C25 H25 120.0 . . ?
C31 C26 C17 119.0(3) . . ?
C31 C26 H26 120.5 . . ?
C17 C26 H26 120.5 . . ?
N5 C27 C6 125.6(3) . . ?
N5 C27 C36 109.4(3) . . ?
C6 C27 C36 124.9(3) . . ?
C30 C28 C7 106.5(3) . . ?
C30 C28 H28 126.7 . . ?
C7 C28 H28 126.7 . . ?
C15 C29 C1 126.8(3) . . ?
C15 C29 C14 117.4(3) . . ?
C1 C29 C14 115.8(3) . . ?
C28 C30 C1 107.8(3) . . ?
C28 C30 H30 126.1 . . ?
C1 C30 H30 126.1 . . ?
N7 C31 C26 124.1(3) . . ?
N7 C31 H31 118.0 . . ?
C26 C31 H31 118.0 . . ?
C34 C32 C20 119.0(3) . . ?
C34 C32 H32 120.5 . . ?
C20 C32 H32 120.5 . . ?
N7 C33 C25 123.6(4) . . ?
N7 C33 H33 118.2 . . ?
C25 C33 H33 118.2 . . ?
C32 C34 C40 122.4(3) . . ?
C32 C34 N9 119.2(4) . . ?
C40 C34 N9 118.4(4) . . ?
C22 C35 C37 119.3(3) . . ?
C22 C35 H35 120.3 . . ?
C37 C35 H35 120.3 . . ?
C39 C36 C27 107.1(3) . . ?
C39 C36 H36 126.4 . . ?
C27 C36 H36 126.4 . . ?
C14 C37 C35 121.8(4) . . ?
C14 C37 H37 119.1 . . ?
C35 C37 H37 119.1 . . ?
C40 C38 C19 121.9(4) . . ?
C40 C38 H38 119.0 . . ?
C19 C38 H38 119.0 . . ?
C36 C39 C23 107.8(3) . . ?
C36 C39 H39 126.1 . . ?
C23 C39 H39 126.1 . . ?
C38 C40 C34 117.8(4) . . ?
C38 C40 H40 121.1 . . ?
C34 C40 H40 121.1 . . ?
C14 C41 C42 121.9(4) . . ?
C14 C41 H41 119.1 . . ?
C42 C41 H41 119.1 . . ?
C22 C42 C41 119.3(4) . . ?
C22 C42 H42 120.4 . . ?
C41 C42 H42 120.4 . . ?

# SQUEEZE RESULTS (Version =  30715)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 -0.019 0.750 412 92 'disordered DMF '
2 0.750 -0.051 0.250 413 92 'disordered DMF '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

# start Validation Reply Form
_vrf_PLAT213_gs38x_sq            
;
PROBLEM:
RESPONSE:
Atoms C41 and C42 belong to the partly disordered PhNO2 group.
;
# end Validation Reply Form

_refine_diff_density_max         0.591
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.058



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
