# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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. 
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data_mo_ls157_0m
_database_code_depnum_ccdc_archive 'CCDC 2079622'
loop_
_audit_author_name
_audit_author_address
'Elisabeth Kaifer'
;Institute of Inorganic Chemistry 
Germany
;
_audit_update_record             
;
2021-04-23 deposited with the CCDC.	2021-06-09 downloaded from the CCDC.
;
_audit_creation_date             2019-09-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H44 Cl4 Cu2 N12 O2, 4(C H2 Cl2)'
_chemical_formula_sum            'C36 H52 Cl12 Cu2 N12 O2'
_chemical_formula_weight         1237.37
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7437(15)
_cell_length_b                   11.8254(18)
_cell_length_c                   12.179(2)
_cell_angle_alpha                69.555(6)
_cell_angle_beta                 78.281(6)
_cell_angle_gamma                85.484(6)
_cell_volume                     1287.5(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9861
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.73
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.495
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1207 before and 0.0865 after correction.
The Ratio of minimum to maximum transmission is 0.8011.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             630
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            48979
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.989
_diffrn_reflns_theta_min         2.097
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon III detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5458
_reflns_number_total             6143
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       'APEX3 v2018.7-2 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.510
_refine_diff_density_min         -1.171
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         6143
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0612
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0729P)²+6.9948P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1652
_refine_ls_wR_factor_ref         0.1694
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C13(H13A,H13B), C14(H14A,H14B), C21(H21A,H21B),
 C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.16470(5) 0.96041(4) 0.23443(4) 0.01522(14) Uani 1 1 d . . . . .
Cl1 Cl 0.23978(11) 1.14206(8) 0.10447(9) 0.0233(2) Uani 1 1 d . . . . .
Cl2 Cl -0.06854(10) 0.98255(8) 0.25875(9) 0.0217(2) Uani 1 1 d . . . . .
O1 O 0.4115(3) 0.4239(2) 0.4742(2) 0.0164(5) Uani 1 1 d . . . . .
N1 N 0.1777(3) 0.7869(3) 0.2558(3) 0.0164(6) Uani 1 1 d . . . . .
N2 N 0.0197(3) 0.7532(3) 0.1500(3) 0.0180(6) Uani 1 1 d . . . . .
N3 N -0.0231(3) 0.6572(3) 0.3448(3) 0.0148(6) Uani 1 1 d . . . . .
N4 N 0.6811(3) 0.0794(3) 0.6754(3) 0.0147(6) Uani 1 1 d . . . . .
N5 N 0.4587(4) -0.0208(3) 0.7571(3) 0.0194(7) Uani 1 1 d . . . . .
N6 N 0.6234(4) -0.0965(3) 0.6488(3) 0.0204(7) Uani 1 1 d . . . . .
C1 C 0.2713(4) 0.7241(3) 0.3312(3) 0.0148(7) Uani 1 1 d . . . . .
C2 C 0.6419(4) 0.2015(3) 0.6429(3) 0.0144(7) Uani 1 1 d . . . . .
C3 C 0.5352(4) 0.2534(3) 0.5801(3) 0.0152(7) Uani 1 1 d . . . . .
H3 H 0.474549 0.203561 0.565268 0.018 Uiso 1 1 calc R . . . .
C4 C 0.5169(4) 0.3782(3) 0.5391(3) 0.0147(7) Uani 1 1 d . . . . .
C5 C 0.3967(4) 0.5491(3) 0.4366(3) 0.0144(7) Uani 1 1 d . . . . .
C6 C 0.2919(4) 0.5994(3) 0.3716(3) 0.0157(7) Uani 1 1 d . . . . .
H6 H 0.234261 0.548800 0.354653 0.019 Uiso 1 1 calc R . . . .
C7 C 0.0636(4) 0.7323(3) 0.2515(3) 0.0145(7) Uani 1 1 d . . . . .
C8 C -0.1106(4) 0.6911(4) 0.1684(4) 0.0205(8) Uani 1 1 d . . . . .
H8A H -0.096391 0.627136 0.132010 0.025 Uiso 1 1 calc R . . . .
H8B H -0.183823 0.748066 0.135021 0.025 Uiso 1 1 calc R . . . .
C9 C -0.1489(4) 0.6372(4) 0.3047(4) 0.0214(8) Uani 1 1 d . . . . .
H9A H -0.231507 0.678990 0.335795 0.026 Uiso 1 1 calc R . . . .
H9B H -0.169243 0.550062 0.331012 0.026 Uiso 1 1 calc R . . . .
C10 C 0.0912(5) 0.8250(4) 0.0327(4) 0.0295(9) Uani 1 1 d . . . . .
H10A H 0.035222 0.897413 0.001004 0.044 Uiso 1 1 calc GR . . . .
H10B H 0.103762 0.777591 -0.020470 0.044 Uiso 1 1 calc GR . . . .
H10C H 0.182982 0.848777 0.038179 0.044 Uiso 1 1 calc GR . . . .
C11 C -0.0353(4) 0.6594(3) 0.4651(3) 0.0191(7) Uani 1 1 d . . . . .
H11A H 0.017109 0.591068 0.510925 0.029 Uiso 1 1 calc GR . . . .
H11B H -0.134192 0.653482 0.503947 0.029 Uiso 1 1 calc GR . . . .
H11C H 0.003104 0.735057 0.461377 0.029 Uiso 1 1 calc GR . . . .
C12 C 0.5890(4) -0.0072(3) 0.6930(3) 0.0151(7) Uani 1 1 d . . . . .
C13 C 0.3995(5) -0.1346(4) 0.7653(5) 0.0267(9) Uani 1 1 d . . . . .
H13A H 0.320440 -0.119402 0.722037 0.032 Uiso 1 1 calc R . . . .
H13B H 0.366507 -0.185105 0.849473 0.032 Uiso 1 1 calc R . . . .
C14 C 0.5222(5) -0.1946(4) 0.7065(5) 0.0306(10) Uani 1 1 d . . . . .
H14A H 0.560685 -0.263141 0.766470 0.037 Uiso 1 1 calc R . . . .
H14B H 0.494308 -0.223733 0.647282 0.037 Uiso 1 1 calc R . . . .
C15 C 0.4033(5) 0.0373(4) 0.8437(4) 0.0254(9) Uani 1 1 d . . . . .
H15A H 0.407083 -0.019257 0.924081 0.038 Uiso 1 1 calc GR . . . .
H15B H 0.305820 0.062016 0.838101 0.038 Uiso 1 1 calc GR . . . .
H15C H 0.459393 0.108530 0.827636 0.038 Uiso 1 1 calc GR . . . .
C16 C 0.7583(5) -0.1119(5) 0.5786(5) 0.0331(10) Uani 1 1 d . . . . .
H16A H 0.807908 -0.034874 0.544145 0.050 Uiso 1 1 calc GR . . . .
H16B H 0.744032 -0.139067 0.514393 0.050 Uiso 1 1 calc GR . . . .
H16C H 0.813989 -0.172329 0.629957 0.050 Uiso 1 1 calc GR . . . .
Cl3 Cl 0.08359(17) 0.40847(13) 0.20116(16) 0.0526(4) Uani 1 1 d . . . . .
Cl4 Cl -0.17011(14) 0.28023(13) 0.34983(12) 0.0409(3) Uani 1 1 d . . . . .
C21 C -0.0510(6) 0.3091(5) 0.2136(5) 0.0380(11) Uani 1 1 d . . . . .
H21A H -0.101913 0.345331 0.146720 0.046 Uiso 1 1 calc R . . . .
H21B H -0.008436 0.232039 0.207880 0.046 Uiso 1 1 calc R . . . .
Cl5 Cl 0.61849(15) 0.50121(13) 0.19231(13) 0.0427(3) Uani 1 1 d . . . . .
Cl6 Cl 0.37588(18) 0.58626(17) 0.07758(15) 0.0547(4) Uani 1 1 d . . . . .
C22 C 0.5315(7) 0.6281(6) 0.1076(7) 0.0562(17) Uani 1 1 d . . . . .
H22A H 0.594750 0.669472 0.031292 0.067 Uiso 1 1 calc R . . . .
H22B H 0.507837 0.685373 0.151674 0.067 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cl1 2.2486(10) . ?
Cu1 Cl2 2.2379(11) . ?
Cu1 N1 1.973(3) . ?
Cu1 N4 1.971(3) 2_666 ?
O1 C4 1.385(4) . ?
O1 C5 1.393(4) . ?
N1 C1 1.408(5) . ?
N1 C7 1.348(5) . ?
N2 C7 1.326(5) . ?
N2 C8 1.455(5) . ?
N2 C10 1.445(5) . ?
N3 C7 1.348(5) . ?
N3 C9 1.472(5) . ?
N3 C11 1.454(5) . ?
N4 C2 1.401(4) . ?
N4 C12 1.346(5) . ?
N5 C12 1.338(5) . ?
N5 C13 1.470(5) . ?
N5 C15 1.446(5) . ?
N6 C12 1.336(5) . ?
N6 C14 1.463(5) . ?
N6 C16 1.451(6) . ?
C1 C2 1.418(5) 2_666 ?
C1 C6 1.395(5) . ?
C2 C3 1.391(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(5) . ?
C4 C5 1.388(5) 2_666 ?
C5 C6 1.388(5) . ?
C6 H6 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.531(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.523(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
Cl3 C21 1.778(6) . ?
Cl4 C21 1.761(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
Cl5 C22 1.763(7) . ?
Cl6 C22 1.774(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Cu1 Cl1 102.46(4) . . ?
N1 Cu1 Cl1 141.98(10) . . ?
N1 Cu1 Cl2 98.86(10) . . ?
N4 Cu1 Cl1 98.55(9) 2_666 . ?
N4 Cu1 Cl2 141.72(10) 2_666 . ?
N4 Cu1 N1 83.03(13) 2_666 . ?
C4 O1 C5 114.7(3) . . ?
C1 N1 Cu1 112.7(2) . . ?
C7 N1 Cu1 118.3(2) . . ?
C7 N1 C1 120.9(3) . . ?
C7 N2 C8 111.9(3) . . ?
C7 N2 C10 125.8(3) . . ?
C10 N2 C8 122.2(3) . . ?
C7 N3 C9 109.1(3) . . ?
C7 N3 C11 121.5(3) . . ?
C11 N3 C9 119.5(3) . . ?
C2 N4 Cu1 113.3(2) . 2_666 ?
C12 N4 Cu1 118.9(2) . 2_666 ?
C12 N4 C2 121.5(3) . . ?
C12 N5 C13 110.2(3) . . ?
C12 N5 C15 124.9(3) . . ?
C15 N5 C13 120.8(3) . . ?
C12 N6 C14 110.5(3) . . ?
C12 N6 C16 125.5(3) . . ?
C16 N6 C14 122.1(4) . . ?
N1 C1 C2 114.8(3) . 2_666 ?
C6 C1 N1 125.5(3) . . ?
C6 C1 C2 119.4(3) . 2_666 ?
N4 C2 C1 114.9(3) . 2_666 ?
C3 C2 N4 125.2(3) . . ?
C3 C2 C1 119.7(3) . 2_666 ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
O1 C4 C3 117.2(3) . . ?
O1 C4 C5 122.9(3) . 2_666 ?
C5 C4 C3 119.9(3) 2_666 . ?
C4 C5 O1 122.3(3) 2_666 . ?
C6 C5 O1 117.0(3) . . ?
C6 C5 C4 120.7(3) . 2_666 ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.0(3) . . ?
C5 C6 H6 120.0 . . ?
N2 C7 N1 121.7(3) . . ?
N2 C7 N3 111.5(3) . . ?
N3 C7 N1 126.7(3) . . ?
N2 C8 H8A 111.3 . . ?
N2 C8 H8B 111.3 . . ?
N2 C8 C9 102.4(3) . . ?
H8A C8 H8B 109.2 . . ?
C9 C8 H8A 111.3 . . ?
C9 C8 H8B 111.3 . . ?
N3 C9 C8 103.8(3) . . ?
N3 C9 H9A 111.0 . . ?
N3 C9 H9B 111.0 . . ?
C8 C9 H9A 111.0 . . ?
C8 C9 H9B 111.0 . . ?
H9A C9 H9B 109.0 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 N4 127.5(3) . . ?
N6 C12 N4 121.5(3) . . ?
N6 C12 N5 111.0(3) . . ?
N5 C13 H13A 111.1 . . ?
N5 C13 H13B 111.1 . . ?
N5 C13 C14 103.5(3) . . ?
H13A C13 H13B 109.0 . . ?
C14 C13 H13A 111.1 . . ?
C14 C13 H13B 111.1 . . ?
N6 C14 C13 102.5(3) . . ?
N6 C14 H14A 111.3 . . ?
N6 C14 H14B 111.3 . . ?
C13 C14 H14A 111.3 . . ?
C13 C14 H14B 111.3 . . ?
H14A C14 H14B 109.2 . . ?
N5 C15 H15A 109.5 . . ?
N5 C15 H15B 109.5 . . ?
N5 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N6 C16 H16A 109.5 . . ?
N6 C16 H16B 109.5 . . ?
N6 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Cl3 C21 H21A 109.4 . . ?
Cl3 C21 H21B 109.4 . . ?
Cl4 C21 Cl3 111.4(3) . . ?
Cl4 C21 H21A 109.4 . . ?
Cl4 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
Cl5 C22 Cl6 111.4(4) . . ?
Cl5 C22 H22A 109.3 . . ?
Cl5 C22 H22B 109.3 . . ?
Cl6 C22 H22A 109.3 . . ?
Cl6 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_ls308_0m
_database_code_depnum_ccdc_archive 'CCDC 2079628'
loop_
_audit_author_name
_audit_author_address
'Elisabeth Kaifer'
;Institute of Inorganic Chemistry 
Germany
;
_audit_update_record             
;
2021-04-23 deposited with the CCDC.	2021-06-09 downloaded from the CCDC.
;
_audit_creation_date             2020-12-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H52 Cl4 N12 Ni2 O2, 2(C H2 Cl2)'
_chemical_formula_sum            'C34 H56 Cl8 N12 Ni2 O2'
_chemical_formula_weight         1065.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4596(7)
_cell_length_b                   11.5717(9)
_cell_length_c                   15.0481(12)
_cell_angle_alpha                72.379(3)
_cell_angle_beta                 86.528(3)
_cell_angle_gamma                71.530(3)
_cell_volume                     1330.63(19)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9837
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.811
_shelx_estimated_absorpt_T_min   0.622
_exptl_absorpt_coefficient_mu    1.149
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1071 before and 0.0599 after correction.
The Ratio of minimum to maximum transmission is 0.8321.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.457
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            44577
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.562
_diffrn_reflns_theta_min         1.945
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon III detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CPAD detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5292
_reflns_number_total             6123
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 v2018.7-2 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.089
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         6123
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0374
_refine_ls_restrained_S_all      1.147
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0691P)²+0.7905P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1180
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Cl3, Cl3B}
{Cl4B, Cl4C}
3. Restrained distances
 Cl3C-C17 \\sim Cl3B-C17 \\sim Cl4-C17 \\sim Cl4B-C17
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(Cl3) = Uanis(Cl3B)
Uanis(Cl4B) = Uanis(Cl4C)
5. Others
 Fixed Sof: Cl3(0.5) Cl4(0.5) Cl3B(0.4) Cl4B(0.4) Cl3C(0.1) Cl4C(0.1)
 H17A(0.5) H17B(0.5) H17C(0.4) H17D(0.4) H17E(0.1) H17F(0.1)
6.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C17(H17C,H17D), C17(H17E,H17F)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6)
6.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.52421(3) 1.03569(2) 0.28253(2) 0.01802(9) Uani 1 1 d . . . . .
Cl1 Cl 0.61114(7) 1.16760(5) 0.33553(4) 0.02518(13) Uani 1 1 d . . . . .
Cl2 Cl 0.32172(9) 1.09093(8) 0.17458(5) 0.0486(2) Uani 1 1 d . . . . .
O1 O 0.89149(17) 0.49760(13) 0.57732(10) 0.0160(3) Uani 1 1 d . . . . .
N1 N 0.4971(2) 0.88664(16) 0.38471(12) 0.0165(3) Uani 1 1 d . . . . .
N2 N 0.2227(2) 0.96811(18) 0.42245(13) 0.0198(4) Uani 1 1 d . . . . .
N3 N 0.3259(2) 0.75344(18) 0.43544(13) 0.0194(4) Uani 1 1 d . . . . .
N4 N 1.2888(2) 0.09769(16) 0.75132(12) 0.0172(3) Uani 1 1 d . . . . .
N5 N 1.2358(2) 0.19997(18) 0.86863(13) 0.0204(4) Uani 1 1 d . . . . .
N6 N 1.2189(2) -0.00398(18) 0.89864(13) 0.0221(4) Uani 1 1 d . . . . .
C1 C 0.6489(2) 0.78482(19) 0.39987(14) 0.0147(4) Uani 1 1 d . . . . .
C2 C 1.2410(2) 0.20892(19) 0.67442(14) 0.0156(4) Uani 1 1 d . . . . .
C3 C 1.0882(2) 0.30540(19) 0.66449(14) 0.0155(4) Uani 1 1 d . . . . .
H3 H 1.013506 0.302706 0.714264 0.019 Uiso 1 1 calc R U . . .
C4 C 1.0453(2) 0.40496(19) 0.58237(14) 0.0141(4) Uani 1 1 d . . . . .
C5 C 0.8492(2) 0.59225(19) 0.49203(14) 0.0139(4) Uani 1 1 d . . . . .
C6 C 0.6969(2) 0.68692(19) 0.48397(14) 0.0149(4) Uani 1 1 d . . . . .
H6 H 0.625532 0.685278 0.535269 0.018 Uiso 1 1 calc R U . . .
C7 C 0.3539(2) 0.8678(2) 0.41400(15) 0.0176(4) Uani 1 1 d . . . . .
C8 C 0.2504(3) 1.0824(2) 0.43120(17) 0.0239(5) Uani 1 1 d . . . . .
H8A H 0.357649 1.058539 0.464338 0.036 Uiso 1 1 calc R U . . .
H8B H 0.160563 1.123941 0.466213 0.036 Uiso 1 1 calc R U . . .
H8C H 0.251720 1.141367 0.368940 0.036 Uiso 1 1 calc R U . . .
C9 C 0.0590(3) 0.9899(2) 0.38164(18) 0.0275(5) Uani 1 1 d . . . . .
H9A H 0.041723 1.055826 0.320989 0.041 Uiso 1 1 calc R U . . .
H9B H -0.028250 1.018026 0.423374 0.041 Uiso 1 1 calc R U . . .
H9C H 0.053929 0.910354 0.373256 0.041 Uiso 1 1 calc R U . . .
C10 C 0.4005(3) 0.6614(2) 0.38494(17) 0.0245(5) Uani 1 1 d . . . . .
H10A H 0.446322 0.703029 0.327238 0.037 Uiso 1 1 calc R U . . .
H10B H 0.315297 0.628742 0.369683 0.037 Uiso 1 1 calc R U . . .
H10C H 0.490141 0.590464 0.423867 0.037 Uiso 1 1 calc R U . . .
C11 C 0.2204(3) 0.7148(2) 0.51123(16) 0.0232(5) Uani 1 1 d . . . . .
H11A H 0.194557 0.774647 0.548261 0.035 Uiso 1 1 calc R U . . .
H11B H 0.279065 0.628673 0.551099 0.035 Uiso 1 1 calc R U . . .
H11C H 0.116674 0.715148 0.485375 0.035 Uiso 1 1 calc R U . . .
C12 C 1.2474(2) 0.0997(2) 0.83765(14) 0.0176(4) Uani 1 1 d . . . . .
C13 C 1.1119(3) 0.2403(2) 0.93446(17) 0.0293(5) Uani 1 1 d . . . . .
H13A H 1.031022 0.193418 0.943091 0.044 Uiso 1 1 calc R U . . .
H13B H 1.053794 0.332106 0.909817 0.044 Uiso 1 1 calc R U . . .
H13C H 1.167776 0.222356 0.994550 0.044 Uiso 1 1 calc R U . . .
C14 C 1.3420(3) 0.2799(2) 0.83267(17) 0.0258(5) Uani 1 1 d . . . . .
H14A H 1.442250 0.231658 0.807758 0.039 Uiso 1 1 calc R U . . .
H14B H 1.374149 0.306159 0.883163 0.039 Uiso 1 1 calc R U . . .
H14C H 1.280947 0.355850 0.782880 0.039 Uiso 1 1 calc R U . . .
C15 C 1.2694(4) -0.0467(2) 0.99730(17) 0.0329(6) Uani 1 1 d . . . . .
H15A H 1.324988 0.009821 1.009419 0.049 Uiso 1 1 calc R U . . .
H15B H 1.346476 -0.134199 1.013545 0.049 Uiso 1 1 calc R U . . .
H15C H 1.170717 -0.044569 1.035176 0.049 Uiso 1 1 calc R U . . .
C16 C 1.1789(4) -0.0981(3) 0.86575(18) 0.0332(6) Uani 1 1 d . . . . .
H16A H 1.136208 -0.059212 0.800847 0.050 Uiso 1 1 calc R U . . .
H16B H 1.093868 -0.127605 0.904728 0.050 Uiso 1 1 calc R U . . .
H16C H 1.279628 -0.170882 0.869580 0.050 Uiso 1 1 calc R U . . .
Cl3 Cl 1.01659(10) 0.60312(7) 0.72042(5) 0.03618(17) Uani 0.5 1 d . . P A 1
Cl4 Cl 1.0930(3) 0.5767(2) 0.91459(16) 0.0476(5) Uani 0.5 1 d D . P A 1
Cl3B Cl 1.01659(10) 0.60312(7) 0.72042(5) 0.03618(17) Uani 0.4 1 d D . P A 2
Cl4B Cl 1.1685(4) 0.5827(2) 0.89606(19) 0.0583(6) Uani 0.4 1 d D . P A 2
Cl3C Cl 0.9209(9) 0.5810(5) 0.7840(5) 0.0416(16) Uani 0.1 1 d D . P A 3
Cl4C Cl 1.1685(4) 0.5827(2) 0.89606(19) 0.0583(6) Uani 0.1 1 d . . P A 3
C17 C 1.0709(4) 0.6796(3) 0.7934(2) 0.0444(7) Uani 1 1 d D . . . .
H17A H 0.983386 0.762189 0.787976 0.053 Uiso 0.5 1 calc R U P A 1
H17B H 1.177267 0.696779 0.774106 0.053 Uiso 0.5 1 calc R U P A 1
H17C H 1.144057 0.728676 0.758925 0.053 Uiso 0.4 1 calc R U P A 2
H17D H 0.967997 0.741573 0.806480 0.053 Uiso 0.4 1 calc R U P A 2
H17E H 1.148865 0.685327 0.741656 0.053 Uiso 0.1 1 calc R U P A 3
H17F H 1.008035 0.766270 0.796688 0.053 Uiso 0.1 1 calc R U P A 3


_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
Ni1 Cl1 2.2420(6) . ?
Ni1 Cl2 2.2351(7) . ?
Ni1 N1 1.9986(18) . ?
Ni1 N4 1.9939(18) 2_766 ?
O1 C4 1.388(2) . ?
O1 C5 1.390(2) . ?
N1 C1 1.415(2) . ?
N1 C7 1.325(3) . ?
N2 C7 1.360(3) . ?
N2 C8 1.458(3) . ?
N2 C9 1.466(3) . ?
N3 C7 1.357(3) . ?
N3 C10 1.455(3) . ?
N3 C11 1.455(3) . ?
N4 C2 1.409(3) . ?
N4 C12 1.330(3) . ?
N5 C12 1.350(3) . ?
N5 C13 1.464(3) . ?
N5 C14 1.456(3) . ?
N6 C12 1.353(3) . ?
N6 C15 1.459(3) . ?
N6 C16 1.459(3) . ?
C1 C2 1.411(3) 2_766 ?
C1 C6 1.397(3) . ?
C2 C3 1.396(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(3) . ?
C4 C5 1.388(3) 2_766 ?
C5 C6 1.386(3) . ?
C6 H6 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
Cl3 C17 1.763(3) . ?
Cl4 C17 1.834(4) . ?
Cl3B C17 1.763(3) . ?
Cl4B C17 1.686(4) . ?
Cl3C C17 1.992(7) . ?
Cl4C C17 1.686(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C17 H17E 0.9900 . ?
C17 H17F 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Ni1 Cl1 126.92(3) . . ?
N1 Ni1 Cl1 112.80(5) . . ?
N1 Ni1 Cl2 107.04(6) . . ?
N4 Ni1 Cl1 113.01(5) 2_766 . ?
N4 Ni1 Cl2 105.00(6) 2_766 . ?
N4 Ni1 N1 83.29(7) 2_766 . ?
C4 O1 C5 115.32(15) . . ?
C1 N1 Ni1 109.01(13) . . ?
C7 N1 Ni1 126.08(14) . . ?
C7 N1 C1 121.86(18) . . ?
C7 N2 C8 120.39(17) . . ?
C7 N2 C9 119.36(18) . . ?
C8 N2 C9 114.60(18) . . ?
C7 N3 C10 122.26(18) . . ?
C7 N3 C11 121.90(18) . . ?
C10 N3 C11 115.84(18) . . ?
C2 N4 Ni1 109.77(13) . 2_766 ?
C12 N4 Ni1 125.61(14) . 2_766 ?
C12 N4 C2 121.77(17) . . ?
C12 N5 C13 123.28(19) . . ?
C12 N5 C14 120.70(19) . . ?
C14 N5 C13 115.91(19) . . ?
C12 N6 C15 122.3(2) . . ?
C12 N6 C16 120.87(19) . . ?
C16 N6 C15 114.83(19) . . ?
C2 C1 N1 115.74(18) 2_766 . ?
C6 C1 N1 124.03(18) . . ?
C6 C1 C2 120.09(18) . 2_766 ?
N4 C2 C1 116.35(18) . 2_766 ?
C3 C2 N4 124.28(18) . . ?
C3 C2 C1 119.13(18) . 2_766 ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.18(18) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 O1 117.11(17) . . ?
C3 C4 C5 120.48(18) . 2_766 ?
C5 C4 O1 122.37(18) 2_766 . ?
C4 C5 O1 122.30(18) 2_766 . ?
C6 C5 O1 117.26(17) . . ?
C6 C5 C4 120.43(18) . 2_766 ?
C1 C6 H6 120.2 . . ?
C5 C6 C1 119.55(18) . . ?
C5 C6 H6 120.2 . . ?
N1 C7 N2 119.43(19) . . ?
N1 C7 N3 124.33(19) . . ?
N3 C7 N2 116.23(18) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 N5 123.08(19) . . ?
N4 C12 N6 119.12(19) . . ?
N5 C12 N6 117.78(19) . . ?
N5 C13 H13A 109.5 . . ?
N5 C13 H13B 109.5 . . ?
N5 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N5 C14 H14A 109.5 . . ?
N5 C14 H14B 109.5 . . ?
N5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N6 C15 H15A 109.5 . . ?
N6 C15 H15B 109.5 . . ?
N6 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N6 C16 H16A 109.5 . . ?
N6 C16 H16B 109.5 . . ?
N6 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Cl3 C17 Cl4 109.34(17) . . ?
Cl3 C17 H17A 109.8 . . ?
Cl3 C17 H17B 109.8 . . ?
Cl4 C17 H17A 109.8 . . ?
Cl4 C17 H17B 109.8 . . ?
Cl3B C17 H17C 108.4 . . ?
Cl3B C17 H17D 108.4 . . ?
Cl4B C17 Cl3B 115.72(19) . . ?
Cl4B C17 H17C 108.4 . . ?
Cl4B C17 H17D 108.4 . . ?
Cl3C C17 H17E 112.2 . . ?
Cl3C C17 H17F 112.2 . . ?
Cl4C C17 Cl3C 97.6(3) . . ?
Cl4C C17 H17E 112.2 . . ?
Cl4C C17 H17F 112.2 . . ?
H17A C17 H17B 108.3 . . ?
H17C C17 H17D 107.4 . . ?
H17E C17 H17F 109.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N1 C1 C2 -20.4(2) . . . 2_766 ?
Ni1 N1 C1 C6 155.44(16) . . . . ?
Ni1 N1 C7 N2 -40.8(3) . . . . ?
Ni1 N1 C7 N3 138.06(18) . . . . ?
Ni1 N4 C2 C1 -13.2(2) 2_766 . . 2_766 ?
Ni1 N4 C2 C3 161.10(16) 2_766 . . . ?
Ni1 N4 C12 N5 124.83(19) 2_766 . . . ?
Ni1 N4 C12 N6 -53.6(3) 2_766 . . . ?
O1 C5 C6 C1 179.59(17) . . . . ?
N1 C1 C6 C5 -179.25(18) . . . . ?
N4 C2 C3 C4 -173.48(19) . . . . ?
C1 N1 C7 N2 161.17(19) . . . . ?
C1 N1 C7 N3 -20.0(3) . . . . ?
C1 C2 C3 C4 0.6(3) 2_766 . . . ?
C2 N4 C12 N5 -34.1(3) . . . . ?
C2 N4 C12 N6 147.4(2) . . . . ?
C2 C1 C6 C5 -3.6(3) 2_766 . . . ?
C2 C3 C4 O1 -179.98(17) . . . . ?
C2 C3 C4 C5 2.2(3) . . . 2_766 ?
C4 O1 C5 C4 -1.0(3) . . . 2_766 ?
C4 O1 C5 C6 -179.84(16) . . . . ?
C4 C5 C6 C1 0.7(3) 2_766 . . . ?
C5 O1 C4 C3 -176.74(17) . . . . ?
C5 O1 C4 C5 1.0(3) . . . 2_766 ?
C7 N1 C1 C2 141.0(2) . . . 2_766 ?
C7 N1 C1 C6 -43.2(3) . . . . ?
C8 N2 C7 N1 -21.1(3) . . . . ?
C8 N2 C7 N3 160.0(2) . . . . ?
C9 N2 C7 N1 131.0(2) . . . . ?
C9 N2 C7 N3 -48.0(3) . . . . ?
C10 N3 C7 N1 -35.1(3) . . . . ?
C10 N3 C7 N2 143.8(2) . . . . ?
C11 N3 C7 N1 144.3(2) . . . . ?
C11 N3 C7 N2 -36.8(3) . . . . ?
C12 N4 C2 C1 148.72(19) . . . 2_766 ?
C12 N4 C2 C3 -37.0(3) . . . . ?
C13 N5 C12 N4 144.4(2) . . . . ?
C13 N5 C12 N6 -37.1(3) . . . . ?
C14 N5 C12 N4 -31.6(3) . . . . ?
C14 N5 C12 N6 146.9(2) . . . . ?
C15 N6 C12 N4 142.6(2) . . . . ?
C15 N6 C12 N5 -35.9(3) . . . . ?
C16 N6 C12 N4 -20.3(3) . . . . ?
C16 N6 C12 N5 161.2(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 0.500 1.000 237.2 77.7 '2 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2020_ls277_01
_database_code_depnum_ccdc_archive 'CCDC 2079623'
loop_
_audit_author_name
_audit_author_address
'Elisabeth Kaifer'
;Institute of Inorganic Chemistry 
Germany
;
_audit_update_record             
;
2021-04-23 deposited with the CCDC.	2021-06-09 downloaded from the CCDC.
;
_audit_creation_date             2021-04-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C H2 Cl2), C32 H52 Cl4 Cu2 N12 O2'
_chemical_formula_sum            'C36 H60 Cl12 Cu2 N12 O2'
_chemical_formula_weight         1245.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.7604(10)
_cell_length_b                   13.8481(13)
_cell_length_c                   16.4023(14)
_cell_angle_alpha                90
_cell_angle_beta                 109.778(3)
_cell_angle_gamma                90
_cell_volume                     2727.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9711
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.31
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.862
_shelx_estimated_absorpt_T_min   0.702
_exptl_absorpt_coefficient_mu    1.411
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1218 before and 0.0763 after correction.
The Ratio of minimum to maximum transmission is 0.9083.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.108
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            145247
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.406
_diffrn_reflns_theta_min         1.976
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon III detector'
_diffrn_detector_type            'CPAD detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6357
_reflns_number_total             7517
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX3 v2018.7-2 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.467
_refine_diff_density_min         -1.446
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         7517
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0519P)²+4.2005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1099
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(Cu2)=Sof(Cl4)=1-FVAR(1)
 Sof(Cu1)=Sof(Cl2)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl5 Cl 0.18104(7) 0.44405(6) 0.56343(5) 0.04224(18) Uani 1 1 d . . . . .
Cl6 Cl 0.02575(7) 0.45224(7) 0.66022(6) 0.0465(2) Uani 1 1 d . . . . .
C17 C 0.0568(3) 0.3983(3) 0.5741(3) 0.0499(9) Uani 1 1 d . . . . .
H17A H -0.005691 0.409718 0.519449 0.060 Uiso 1 1 calc R U . . .
H17B H 0.064309 0.327678 0.583670 0.060 Uiso 1 1 calc R U . . .
Cl7 Cl 0.23358(8) 0.79329(6) 0.05246(6) 0.0542(2) Uani 1 1 d . . . . .
Cl8 Cl 0.26899(7) 0.67487(6) 0.20808(5) 0.0480(2) Uani 1 1 d . . . . .
C18 C 0.2079(2) 0.6814(2) 0.0945(2) 0.0355(6) Uani 1 1 d . . . . .
H18A H 0.126502 0.671789 0.078124 0.043 Uiso 1 1 calc R U . . .
H18B H 0.237757 0.628535 0.068022 0.043 Uiso 1 1 calc R U . . .
O1 O 0.39472(12) 0.51509(13) 0.51225(9) 0.0177(3) Uani 1 1 d . . . . .
N1 N 0.21022(14) 0.41937(14) 0.21464(11) 0.0146(3) Uani 1 1 d . . . . .
N2 N 0.13527(16) 0.30118(14) 0.28303(12) 0.0199(4) Uani 1 1 d . . . . .
N3 N 0.01995(14) 0.40807(14) 0.18529(12) 0.0172(4) Uani 1 1 d . . . . .
N4 N 0.40044(14) 0.39059(13) 0.19037(11) 0.0140(3) Uani 1 1 d . . . . .
N5 N 0.49542(16) 0.31332(14) 0.11195(12) 0.0174(4) Uani 1 1 d . . . . .
N6 N 0.56750(15) 0.45593(14) 0.18194(11) 0.0169(4) Uani 1 1 d . . . . .
C1 C 0.30687(16) 0.43475(15) 0.28695(13) 0.0132(4) Uani 1 1 d . . . . .
C2 C 0.40990(16) 0.42360(15) 0.27378(12) 0.0128(4) Uani 1 1 d . . . . .
C3 C 0.50809(16) 0.43876(16) 0.34302(13) 0.0140(4) Uani 1 1 d . . . . .
H3 H 0.577963 0.428680 0.335616 0.017 Uiso 1 1 calc R U . . .
C4 C 0.50430(16) 0.46848(16) 0.42262(12) 0.0134(4) Uani 1 1 d . . . . .
C5 C 0.40276(16) 0.48247(16) 0.43467(12) 0.0139(4) Uani 1 1 d . . . . .
C6 C 0.30448(16) 0.46505(16) 0.36733(13) 0.0143(4) Uani 1 1 d . . . . .
H6 H 0.235092 0.473778 0.375904 0.017 Uiso 1 1 calc R U . . .
C7 C 0.12301(17) 0.37650(16) 0.22838(12) 0.0139(4) Uani 1 1 d . . . . .
C8 C 0.2336(2) 0.23923(19) 0.30391(19) 0.0312(6) Uani 1 1 d . . . . .
H8A H 0.265315 0.243120 0.257310 0.047 Uiso 1 1 calc R U . . .
H8B H 0.212330 0.172331 0.310017 0.047 Uiso 1 1 calc R U . . .
H8C H 0.289065 0.260720 0.358411 0.047 Uiso 1 1 calc R U . . .
C9 C 0.0646(3) 0.2860(2) 0.33536(18) 0.0338(6) Uani 1 1 d . . . . .
H9A H 0.015762 0.341980 0.329874 0.051 Uiso 1 1 calc R U . . .
H9B H 0.111263 0.277793 0.396182 0.051 Uiso 1 1 calc R U . . .
H9C H 0.019300 0.227931 0.315274 0.051 Uiso 1 1 calc R U . . .
C10 C 0.0026(2) 0.50237(19) 0.14298(16) 0.0246(5) Uani 1 1 d . . . . .
H10A H 0.062132 0.546458 0.175519 0.037 Uiso 1 1 calc R U . . .
H10B H -0.069517 0.528461 0.141262 0.037 Uiso 1 1 calc R U . . .
H10C H 0.003506 0.495488 0.083760 0.037 Uiso 1 1 calc R U . . .
C11 C -0.07550(19) 0.3427(2) 0.15805(17) 0.0267(5) Uani 1 1 d . . . . .
H11A H -0.049128 0.275732 0.163598 0.040 Uiso 1 1 calc R U . . .
H11B H -0.120136 0.355820 0.097521 0.040 Uiso 1 1 calc R U . . .
H11C H -0.121271 0.352638 0.194749 0.040 Uiso 1 1 calc R U . . .
C12 C 0.48780(16) 0.38728(15) 0.16241(12) 0.0138(4) Uani 1 1 d . . . . .
C13 C 0.4303(2) 0.22571(18) 0.10681(18) 0.0285(5) Uani 1 1 d . . . . .
H13A H 0.414745 0.217272 0.160916 0.043 Uiso 1 1 calc R U . . .
H13B H 0.472455 0.169993 0.097742 0.043 Uiso 1 1 calc R U . . .
H13C H 0.360004 0.230915 0.058297 0.043 Uiso 1 1 calc R U . . .
C14 C 0.5433(2) 0.3235(2) 0.04320(16) 0.0269(5) Uani 1 1 d . . . . .
H14A H 0.561619 0.391453 0.038071 0.040 Uiso 1 1 calc R U . . .
H14B H 0.489335 0.301492 -0.011789 0.040 Uiso 1 1 calc R U . . .
H14C H 0.611128 0.284400 0.057171 0.040 Uiso 1 1 calc R U . . .
C15 C 0.68480(19) 0.4335(2) 0.19769(15) 0.0260(5) Uani 1 1 d . . . . .
H15A H 0.694806 0.363259 0.198718 0.039 Uiso 1 1 calc R U . . .
H15B H 0.730566 0.460747 0.253516 0.039 Uiso 1 1 calc R U . . .
H15C H 0.707579 0.461356 0.151360 0.039 Uiso 1 1 calc R U . . .
C16 C 0.5432(2) 0.55588(17) 0.19402(16) 0.0249(5) Uani 1 1 d . . . . .
H16A H 0.462360 0.564713 0.176688 0.037 Uiso 1 1 calc R U . . .
H16B H 0.572698 0.597207 0.158383 0.037 Uiso 1 1 calc R U . . .
H16C H 0.577919 0.573414 0.255158 0.037 Uiso 1 1 calc R U . . .
Cu1 Cu 0.24683(11) 0.39997(7) 0.10789(9) 0.0118(2) Uani 0.881(11) 1 d . . P A 1
Cl1 Cl 0.29358(5) 0.46324(5) -0.00085(3) 0.02446(13) Uani 1 1 d . . . . .
Cl2 Cl 0.08771(7) 0.33115(10) 0.02676(7) 0.0172(3) Uani 0.881(11) 1 d . . P A 1
Cu2 Cu 0.2458(9) 0.3836(17) 0.1125(8) 0.044(3) Uani 0.119(11) 1 d . . P A 2
Cl4 Cl 0.1008(13) 0.286(3) 0.0429(11) 0.062(8) Uani 0.119(11) 1 d . . P A 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
Cl5 C17 1.770(3) . ?
Cl6 C17 1.758(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
Cl7 C18 1.771(3) . ?
Cl8 C18 1.762(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
O1 C4 1.386(2) 3_666 ?
O1 C5 1.386(2) . ?
N1 C1 1.408(2) . ?
N1 C7 1.346(3) . ?
N1 Cu1 1.977(2) . ?
N1 Cu2 1.942(12) . ?
N2 C7 1.349(3) . ?
N2 C8 1.462(3) . ?
N2 C9 1.455(3) . ?
N3 C7 1.338(3) . ?
N3 C10 1.460(3) . ?
N3 C11 1.461(3) . ?
N4 C2 1.408(2) . ?
N4 C12 1.342(3) . ?
N4 Cu1 1.973(2) . ?
N4 Cu2 1.956(11) . ?
N5 C12 1.341(3) . ?
N5 C13 1.456(3) . ?
N5 C14 1.460(3) . ?
N6 C12 1.349(3) . ?
N6 C15 1.464(3) . ?
N6 C16 1.447(3) . ?
C1 C2 1.411(3) . ?
C1 C6 1.394(3) . ?
C2 C3 1.393(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(3) . ?
C4 C5 1.389(3) . ?
C5 C6 1.383(3) . ?
C6 H6 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
Cu1 Cl1 2.2416(14) . ?
Cu1 Cl2 2.2300(16) . ?
Cl1 Cu2 2.411(19) . ?
Cu2 Cl4 2.264(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl5 C17 H17A 109.1 . . ?
Cl5 C17 H17B 109.1 . . ?
Cl6 C17 Cl5 112.34(19) . . ?
Cl6 C17 H17A 109.1 . . ?
Cl6 C17 H17B 109.1 . . ?
H17A C17 H17B 107.9 . . ?
Cl7 C18 H18A 109.1 . . ?
Cl7 C18 H18B 109.1 . . ?
Cl8 C18 Cl7 112.47(15) . . ?
Cl8 C18 H18A 109.1 . . ?
Cl8 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C4 O1 C5 115.00(15) 3_666 . ?
C1 N1 Cu1 111.37(13) . . ?
C1 N1 Cu2 111.8(4) . . ?
C7 N1 C1 117.63(17) . . ?
C7 N1 Cu1 123.01(14) . . ?
C7 N1 Cu2 118.7(5) . . ?
C7 N2 C8 120.4(2) . . ?
C7 N2 C9 123.2(2) . . ?
C9 N2 C8 115.5(2) . . ?
C7 N3 C10 120.47(19) . . ?
C7 N3 C11 121.8(2) . . ?
C10 N3 C11 115.61(19) . . ?
C2 N4 Cu1 112.54(13) . . ?
C2 N4 Cu2 112.7(4) . . ?
C12 N4 C2 122.34(17) . . ?
C12 N4 Cu1 121.01(14) . . ?
C12 N4 Cu2 123.1(4) . . ?
C12 N5 C13 120.86(18) . . ?
C12 N5 C14 122.7(2) . . ?
C13 N5 C14 114.53(19) . . ?
C12 N6 C15 122.4(2) . . ?
C12 N6 C16 121.81(19) . . ?
C16 N6 C15 115.7(2) . . ?
N1 C1 C2 116.76(17) . . ?
C6 C1 N1 123.29(18) . . ?
C6 C1 C2 119.84(18) . . ?
N4 C2 C1 113.97(17) . . ?
C3 C2 N4 126.77(18) . . ?
C3 C2 C1 119.10(18) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.29(18) . . ?
C4 C3 H3 119.9 . . ?
O1 C4 C5 122.43(17) 3_666 . ?
C3 C4 O1 117.08(17) . 3_666 ?
C3 C4 C5 120.49(18) . . ?
O1 C5 C4 122.57(17) . . ?
C6 C5 O1 117.46(17) . . ?
C6 C5 C4 119.97(18) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 C1 120.24(18) . . ?
C5 C6 H6 119.9 . . ?
N1 C7 N2 122.39(19) . . ?
N3 C7 N1 119.20(19) . . ?
N3 C7 N2 118.40(19) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 N6 122.78(19) . . ?
N5 C12 N4 118.63(19) . . ?
N5 C12 N6 118.59(18) . . ?
N5 C13 H13A 109.5 . . ?
N5 C13 H13B 109.5 . . ?
N5 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N5 C14 H14A 109.5 . . ?
N5 C14 H14B 109.5 . . ?
N5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N6 C15 H15A 109.5 . . ?
N6 C15 H15B 109.5 . . ?
N6 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N6 C16 H16A 109.5 . . ?
N6 C16 H16B 109.5 . . ?
N6 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 Cu1 Cl1 149.06(8) . . ?
N1 Cu1 Cl2 98.41(8) . . ?
N4 Cu1 N1 83.07(9) . . ?
N4 Cu1 Cl1 95.81(8) . . ?
N4 Cu1 Cl2 150.87(7) . . ?
Cl2 Cu1 Cl1 97.24(6) . . ?
N1 Cu2 N4 84.4(5) . . ?
N1 Cu2 Cl1 138.0(11) . . ?
N1 Cu2 Cl4 101.4(7) . . ?
N4 Cu2 Cl1 91.1(6) . . ?
N4 Cu2 Cl4 146.1(6) . . ?
Cl4 Cu2 Cl1 105.1(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C4 C5 O1 0.9(4) 3_666 . . . ?
O1 C4 C5 C6 179.9(2) 3_666 . . . ?
O1 C5 C6 C1 178.2(2) . . . . ?
N1 C1 C2 N4 -4.9(3) . . . . ?
N1 C1 C2 C3 179.48(19) . . . . ?
N1 C1 C6 C5 -177.4(2) . . . . ?
N4 C2 C3 C4 -177.8(2) . . . . ?
C1 N1 C7 N2 -41.2(3) . . . . ?
C1 N1 C7 N3 140.1(2) . . . . ?
C1 C2 C3 C4 -2.8(3) . . . . ?
C2 N4 C12 N5 142.8(2) . . . . ?
C2 N4 C12 N6 -38.1(3) . . . . ?
C2 C1 C6 C5 -1.2(3) . . . . ?
C2 C3 C4 O1 -178.11(19) . . . 3_666 ?
C2 C3 C4 C5 0.7(3) . . . . ?
C3 C4 C5 O1 -177.9(2) . . . . ?
C3 C4 C5 C6 1.1(3) . . . . ?
C4 O1 C5 C4 -0.8(3) 3_666 . . . ?
C4 O1 C5 C6 -179.88(19) 3_666 . . . ?
C4 C5 C6 C1 -0.9(3) . . . . ?
C6 C1 C2 N4 178.66(19) . . . . ?
C6 C1 C2 C3 3.0(3) . . . . ?
C7 N1 C1 C2 143.3(2) . . . . ?
C7 N1 C1 C6 -40.4(3) . . . . ?
C8 N2 C7 N1 -23.8(3) . . . . ?
C8 N2 C7 N3 154.9(2) . . . . ?
C9 N2 C7 N1 145.4(2) . . . . ?
C9 N2 C7 N3 -35.9(3) . . . . ?
C10 N3 C7 N1 -16.7(3) . . . . ?
C10 N3 C7 N2 164.5(2) . . . . ?
C11 N3 C7 N1 146.1(2) . . . . ?
C11 N3 C7 N2 -32.6(3) . . . . ?
C12 N4 C2 C1 171.44(19) . . . . ?
C12 N4 C2 C3 -13.3(3) . . . . ?
C13 N5 C12 N4 -16.9(3) . . . . ?
C13 N5 C12 N6 164.0(2) . . . . ?
C14 N5 C12 N4 146.4(2) . . . . ?
C14 N5 C12 N6 -32.7(3) . . . . ?
C15 N6 C12 N4 144.1(2) . . . . ?
C15 N6 C12 N5 -36.8(3) . . . . ?
C16 N6 C12 N4 -31.9(3) . . . . ?
C16 N6 C12 N5 147.1(2) . . . . ?
Cu1 N1 C1 C2 -6.6(2) . . . . ?
Cu1 N1 C1 C6 169.73(17) . . . . ?
Cu1 N1 C7 N2 104.9(2) . . . . ?
Cu1 N1 C7 N3 -73.8(2) . . . . ?
Cu1 N4 C2 C1 14.1(2) . . . . ?
Cu1 N4 C2 C3 -170.72(18) . . . . ?
Cu1 N4 C12 N5 -61.7(2) . . . . ?
Cu1 N4 C12 N6 117.39(19) . . . . ?
Cu2 N1 C1 C2 0.9(8) . . . . ?
Cu2 N1 C1 C6 177.2(8) . . . . ?
Cu2 N1 C7 N2 98.6(7) . . . . ?
Cu2 N1 C7 N3 -80.1(7) . . . . ?
Cu2 N4 C2 C1 6.5(8) . . . . ?
Cu2 N4 C2 C3 -178.3(8) . . . . ?
Cu2 N4 C12 N5 -53.8(9) . . . . ?
Cu2 N4 C12 N6 125.3(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_ls307_0m_tw
_database_code_depnum_ccdc_archive 'CCDC 2079627'
loop_
_audit_author_name
_audit_author_address
'Elisabeth Kaifer'
;Institute of Inorganic Chemistry 
Germany
;
_audit_update_record             
;
2021-04-23 deposited with the CCDC.	2021-06-09 downloaded from the CCDC.
;
_audit_creation_date             2021-04-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H52 Cl4 N12 O2 Zn2, 2.75(C3 H7 N O)'
_chemical_formula_sum            'C40.25 H71.25 Cl4 N14.75 O4.75 Zn2'
_chemical_formula_weight         1110.41
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.298(4)
_cell_length_b                   16.001(5)
_cell_length_c                   17.105(6)
_cell_angle_alpha                64.787(15)
_cell_angle_beta                 87.964(15)
_cell_angle_gamma                67.988(13)
_cell_volume                     2792.2(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9745
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.96
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.102
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1566 before and 0.0948 after correction.
The Ratio of minimum to maximum transmission is 0.8168.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.293
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10945
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.073
_diffrn_reflns_theta_min         2.018
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon III detector'
_diffrn_detector_type            'CPAD detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8205
_reflns_number_total             10945
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 v2018.7-2 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.485
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         10945
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0804
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0864P)²+27.4222P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2419
_refine_ls_wR_factor_ref         0.2588
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.720(4)
 0.280(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Others
 Fixed Sof: O42(0.75) N42(0.75) C44(0.75) H44A(0.75) H44B(0.75) H44C(0.75)
 C45(0.75) H45A(0.75) H45B(0.75) H45C(0.75) C46(0.75) H46(0.75)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C9(H9), C12(H12), C43(H43), C46(H46), C49(H49)
4.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,
 H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C),
 C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C44(H44A,
 H44B,H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.23535(8) 1.11697(6) 0.03031(6) 0.0254(2) Uani 1 1 d . . . . .
Zn2 Zn 0.69984(8) 0.18386(6) 0.40458(6) 0.0245(2) Uani 1 1 d . . . . .
Cl1 Cl 0.1466(2) 1.26954(15) 0.02444(16) 0.0470(6) Uani 1 1 d . . . . .
Cl2 Cl 0.26157(18) 1.10807(15) -0.09714(13) 0.0321(4) Uani 1 1 d . . . . .
Cl3 Cl 0.7391(2) 0.15558(18) 0.28664(15) 0.0403(5) Uani 1 1 d . . . . .
Cl4 Cl 0.74540(18) 0.04869(14) 0.53249(14) 0.0347(5) Uani 1 1 d . . . . .
O1 O 0.5715(4) 0.6584(4) 0.2658(4) 0.0266(11) Uani 1 1 d . . . . .
O2 O 0.3420(4) 0.6498(4) 0.2645(4) 0.0259(11) Uani 1 1 d . . . . .
N1 N 0.1690(5) 1.0151(4) 0.1117(4) 0.0232(13) Uani 1 1 d . . . . .
N2 N -0.0330(6) 1.0957(6) 0.0662(5) 0.0364(17) Uani 1 1 d . . . . .
N3 N 0.0310(6) 0.9844(5) 0.2121(4) 0.0294(14) Uani 1 1 d . . . . .
N4 N 0.3811(6) 1.0229(4) 0.1197(4) 0.0241(13) Uani 1 1 d . . . . .
N5 N 0.5040(6) 0.9996(5) 0.2356(4) 0.0255(13) Uani 1 1 d . . . . .
N6 N 0.4948(6) 1.1181(5) 0.0943(4) 0.0292(14) Uani 1 1 d . . . . .
N7 N 0.7472(5) 0.2932(4) 0.4047(4) 0.0253(13) Uani 1 1 d . . . . .
N8 N 0.8430(6) 0.3379(5) 0.4883(5) 0.0293(14) Uani 1 1 d . . . . .
N9 N 0.9504(6) 0.2139(5) 0.4469(5) 0.0286(14) Uani 1 1 d . . . . .
N10 N 0.5339(5) 0.2862(4) 0.3941(4) 0.0244(13) Uani 1 1 d . . . . .
N11 N 0.4084(6) 0.2037(5) 0.4127(4) 0.0280(14) Uani 1 1 d . . . . .
N12 N 0.3826(6) 0.3046(5) 0.4833(4) 0.0272(14) Uani 1 1 d . . . . .
C1 C 0.2647(7) 0.9224(5) 0.1584(5) 0.0229(15) Uani 1 1 d . . . . .
C2 C 0.3779(7) 0.9266(5) 0.1614(5) 0.0235(15) Uani 1 1 d . . . . .
C3 C 0.4784(7) 0.8368(5) 0.1975(5) 0.0240(15) Uani 1 1 d . . . . .
H3 H 0.554791 0.838354 0.198643 0.029 Uiso 1 1 calc R U . . .
C4 C 0.4676(6) 0.7444(5) 0.2320(5) 0.0236(15) Uani 1 1 d . . . . .
C5 C 0.3569(7) 0.7407(5) 0.2308(5) 0.0233(15) Uani 1 1 d . . . . .
C6 C 0.2559(6) 0.8289(5) 0.1942(5) 0.0240(15) Uani 1 1 d . . . . .
H6 H 0.180149 0.826066 0.193469 0.029 Uiso 1 1 calc R U . . .
C7 C 0.6492(6) 0.3857(5) 0.3707(5) 0.0223(15) Uani 1 1 d . . . . .
C8 C 0.5359(7) 0.3823(5) 0.3672(5) 0.0245(15) Uani 1 1 d . . . . .
C9 C 0.4359(6) 0.4714(5) 0.3313(5) 0.0239(15) Uani 1 1 d . . . . .
H9 H 0.359951 0.469400 0.328814 0.029 Uiso 1 1 calc R U . . .
C10 C 0.4452(6) 0.5640(5) 0.2988(5) 0.0242(15) Uani 1 1 d . . . . .
C11 C 0.5574(7) 0.5677(5) 0.3005(5) 0.0251(15) Uani 1 1 d . . . . .
C12 C 0.6574(7) 0.4799(5) 0.3347(5) 0.0248(15) Uani 1 1 d . . . . .
H12 H 0.733221 0.482778 0.333943 0.030 Uiso 1 1 calc R U . . .
C13 C 0.0594(7) 1.0294(5) 0.1307(5) 0.0267(16) Uani 1 1 d . . . . .
C14 C -0.0175(8) 1.1240(7) -0.0253(6) 0.040(2) Uani 1 1 d . . . . .
H14A H -0.000136 1.184471 -0.048840 0.060 Uiso 1 1 calc R U . . .
H14B H -0.090391 1.137834 -0.058829 0.060 Uiso 1 1 calc R U . . .
H14C H 0.048439 1.068780 -0.029803 0.060 Uiso 1 1 calc R U . . .
C15 C -0.1442(9) 1.1583(9) 0.0815(7) 0.066(4) Uani 1 1 d . . . . .
H15A H -0.138590 1.144526 0.143160 0.098 Uiso 1 1 calc R U . . .
H15B H -0.208784 1.143307 0.066909 0.098 Uiso 1 1 calc R U . . .
H15C H -0.160049 1.229444 0.044817 0.098 Uiso 1 1 calc R U . . .
C16 C -0.0630(8) 0.9485(7) 0.2284(6) 0.040(2) Uani 1 1 d . . . . .
H16A H -0.029617 0.875736 0.265874 0.060 Uiso 1 1 calc R U . . .
H16B H -0.103027 0.962905 0.172812 0.060 Uiso 1 1 calc R U . . .
H16C H -0.120311 0.982574 0.257536 0.060 Uiso 1 1 calc R U . . .
C17 C 0.1052(7) 0.9580(6) 0.2892(5) 0.0304(17) Uani 1 1 d . . . . .
H17A H 0.151821 0.885136 0.317801 0.046 Uiso 1 1 calc R U . . .
H17B H 0.055452 0.977734 0.329561 0.046 Uiso 1 1 calc R U . . .
H17C H 0.158824 0.993164 0.272872 0.046 Uiso 1 1 calc R U . . .
C18 C 0.4601(6) 1.0440(5) 0.1504(5) 0.0228(15) Uani 1 1 d . . . . .
C19 C 0.6290(7) 0.9731(6) 0.2624(6) 0.0323(18) Uani 1 1 d . . . . .
H19A H 0.668175 0.900338 0.299330 0.048 Uiso 1 1 calc R U . . .
H19B H 0.634330 1.009074 0.295249 0.048 Uiso 1 1 calc R U . . .
H19C H 0.667973 0.992003 0.210430 0.048 Uiso 1 1 calc R U . . .
C20 C 0.4363(7) 0.9637(6) 0.3042(5) 0.0287(17) Uani 1 1 d . . . . .
H20A H 0.463284 0.890521 0.327381 0.043 Uiso 1 1 calc R U . . .
H20B H 0.351907 0.996002 0.280226 0.043 Uiso 1 1 calc R U . . .
H20C H 0.448161 0.980323 0.351277 0.043 Uiso 1 1 calc R U . . .
C21 C 0.4896(8) 1.1455(6) 0.0016(5) 0.0314(17) Uani 1 1 d . . . . .
H21A H 0.483791 1.091634 -0.008893 0.047 Uiso 1 1 calc R U . . .
H21B H 0.561490 1.155414 -0.018254 0.047 Uiso 1 1 calc R U . . .
H21C H 0.419907 1.208086 -0.030601 0.047 Uiso 1 1 calc R U . . .
C22 C 0.5128(9) 1.1883(6) 0.1204(6) 0.0351(19) Uani 1 1 d . . . . .
H22A H 0.590010 1.191007 0.107296 0.053 Uiso 1 1 calc R U . . .
H22B H 0.510640 1.165607 0.183190 0.053 Uiso 1 1 calc R U . . .
H22C H 0.449875 1.255497 0.088080 0.053 Uiso 1 1 calc R U . . .
C23 C 0.8446(7) 0.2837(6) 0.4448(5) 0.0284(16) Uani 1 1 d . . . . .
C24 C 0.7464(7) 0.3662(6) 0.5366(6) 0.0334(18) Uani 1 1 d . . . . .
H24A H 0.692652 0.436717 0.501889 0.050 Uiso 1 1 calc R U . . .
H24B H 0.779435 0.357848 0.592099 0.050 Uiso 1 1 calc R U . . .
H24C H 0.702663 0.323078 0.548308 0.050 Uiso 1 1 calc R U . . .
C25 C 0.9247(8) 0.3887(6) 0.4740(6) 0.0356(19) Uani 1 1 d . . . . .
H25A H 0.879100 0.461355 0.451711 0.053 Uiso 1 1 calc R U . . .
H25B H 0.975123 0.375619 0.431357 0.053 Uiso 1 1 calc R U . . .
H25C H 0.974433 0.363008 0.529322 0.053 Uiso 1 1 calc R U . . .
C26 C 1.0470(7) 0.1700(6) 0.5175(6) 0.038(2) Uani 1 1 d . . . . .
H26A H 1.084373 0.096917 0.537920 0.058 Uiso 1 1 calc R U . . .
H26B H 1.015856 0.184538 0.565867 0.058 Uiso 1 1 calc R U . . .
H26C H 1.105963 0.198884 0.496296 0.058 Uiso 1 1 calc R U . . .
C27 C 0.9717(8) 0.1727(7) 0.3844(7) 0.043(2) Uani 1 1 d . . . . .
H27A H 0.962378 0.108557 0.409410 0.064 Uiso 1 1 calc R U . . .
H27B H 1.052449 0.161631 0.370642 0.064 Uiso 1 1 calc R U . . .
H27C H 0.914631 0.220083 0.330927 0.064 Uiso 1 1 calc R U . . .
C28 C 0.4419(7) 0.2669(5) 0.4293(5) 0.0252(15) Uani 1 1 d . . . . .
C29 C 0.3564(8) 0.1380(6) 0.4753(6) 0.0354(19) Uani 1 1 d . . . . .
H29A H 0.408668 0.067460 0.492572 0.053 Uiso 1 1 calc R U . . .
H29B H 0.278610 0.152416 0.448020 0.053 Uiso 1 1 calc R U . . .
H29C H 0.347180 0.150342 0.527042 0.053 Uiso 1 1 calc R U . . .
C30 C 0.4402(8) 0.1852(6) 0.3377(6) 0.0353(19) Uani 1 1 d . . . . .
H30A H 0.448733 0.244226 0.291421 0.053 Uiso 1 1 calc R U . . .
H30B H 0.378086 0.172430 0.316303 0.053 Uiso 1 1 calc R U . . .
H30C H 0.515532 0.126422 0.354443 0.053 Uiso 1 1 calc R U . . .
C31 C 0.2548(8) 0.3413(6) 0.4786(6) 0.0359(19) Uani 1 1 d . . . . .
H31A H 0.222277 0.412893 0.464885 0.054 Uiso 1 1 calc R U . . .
H31B H 0.234289 0.303308 0.534962 0.054 Uiso 1 1 calc R U . . .
H31C H 0.221234 0.332643 0.432866 0.054 Uiso 1 1 calc R U . . .
C32 C 0.4415(8) 0.3291(6) 0.5370(5) 0.0323(18) Uani 1 1 d . . . . .
H32A H 0.527317 0.290809 0.545580 0.048 Uiso 1 1 calc R U . . .
H32B H 0.413214 0.311646 0.593773 0.048 Uiso 1 1 calc R U . . .
H32C H 0.423863 0.401291 0.508014 0.048 Uiso 1 1 calc R U . . .
O41 O 0.1122(7) 0.3377(6) 0.3179(5) 0.0569(19) Uani 1 1 d . . . . .
N41 N 0.0891(8) 0.4165(6) 0.1690(6) 0.0457(19) Uani 1 1 d . . . . .
C41 C -0.0228(10) 0.4041(9) 0.1594(8) 0.057(3) Uani 1 1 d . . . . .
H41A H -0.045943 0.375091 0.217176 0.086 Uiso 1 1 calc R U . . .
H41B H -0.010624 0.359080 0.132106 0.086 Uiso 1 1 calc R U . . .
H41C H -0.085579 0.469855 0.122747 0.086 Uiso 1 1 calc R U . . .
C42 C 0.1309(10) 0.4696(8) 0.0884(7) 0.053(3) Uani 1 1 d . . . . .
H42A H 0.155417 0.428602 0.056638 0.080 Uiso 1 1 calc R U . . .
H42B H 0.198521 0.481098 0.103360 0.080 Uiso 1 1 calc R U . . .
H42C H 0.066690 0.534362 0.051649 0.080 Uiso 1 1 calc R U . . .
C43 C 0.1446(9) 0.3802(8) 0.2485(7) 0.048(2) Uani 1 1 d . . . . .
H43 H 0.217013 0.387751 0.252340 0.057 Uiso 1 1 calc R U . . .
O42 O 0.4055(8) 0.4175(7) 0.1617(6) 0.048(2) Uani 0.75 1 d . . P . .
N42 N 0.5279(10) 0.4993(9) 0.1162(7) 0.047(3) Uani 0.75 1 d . . P . .
C44 C 0.4322(18) 0.5977(11) 0.0751(10) 0.068(5) Uani 0.75 1 d . . P . .
H44A H 0.433642 0.627919 0.011944 0.102 Uiso 0.75 1 calc R U P . .
H44B H 0.441596 0.640756 0.099107 0.102 Uiso 0.75 1 calc R U P . .
H44C H 0.356281 0.591334 0.086252 0.102 Uiso 0.75 1 calc R U P . .
C45 C 0.6484(19) 0.4898(19) 0.1106(12) 0.094(7) Uani 0.75 1 d . . P . .
H45A H 0.702258 0.420965 0.150288 0.141 Uiso 0.75 1 calc R U P . .
H45B H 0.661256 0.537344 0.127154 0.141 Uiso 0.75 1 calc R U P . .
H45C H 0.664023 0.504557 0.050578 0.141 Uiso 0.75 1 calc R U P . .
C46 C 0.5028(12) 0.4163(9) 0.1564(8) 0.039(3) Uani 0.75 1 d . . P . .
H46 H 0.567761 0.352635 0.182245 0.047 Uiso 0.75 1 calc R U P . .
O43 O 1.1116(7) 0.2590(5) 0.6590(4) 0.0516(18) Uani 1 1 d . . . . .
N43 N 1.0727(6) 0.3544(6) 0.7338(5) 0.0391(17) Uani 1 1 d . . . . .
C47 C 0.9494(10) 0.3758(10) 0.7312(8) 0.064(3) Uani 1 1 d . . . . .
H47A H 0.929835 0.337367 0.706220 0.097 Uiso 1 1 calc R U . . .
H47B H 0.903902 0.447934 0.695020 0.097 Uiso 1 1 calc R U . . .
H47C H 0.929333 0.356800 0.790615 0.097 Uiso 1 1 calc R U . . .
C48 C 1.1254(10) 0.3900(7) 0.7817(7) 0.049(2) Uani 1 1 d . . . . .
H48A H 1.211860 0.361473 0.784913 0.073 Uiso 1 1 calc R U . . .
H48B H 1.104614 0.368795 0.840921 0.073 Uiso 1 1 calc R U . . .
H48C H 1.095221 0.463642 0.751453 0.073 Uiso 1 1 calc R U . . .
C49 C 1.1452(10) 0.2959(7) 0.6995(6) 0.044(2) Uani 1 1 d . . . . .
H49 H 1.227412 0.281952 0.706636 0.053 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 Cl1 2.228(2) . ?
Zn1 Cl2 2.249(2) . ?
Zn1 N1 2.060(6) . ?
Zn1 N4 2.006(6) . ?
Zn2 Cl3 2.248(2) . ?
Zn2 Cl4 2.220(2) . ?
Zn2 N7 2.041(6) . ?
Zn2 N10 2.037(6) . ?
O1 C4 1.385(8) . ?
O1 C11 1.390(8) . ?
O2 C5 1.401(8) . ?
O2 C10 1.379(8) . ?
N1 C1 1.404(9) . ?
N1 C13 1.333(10) . ?
N2 C13 1.350(10) . ?
N2 C14 1.461(11) . ?
N2 C15 1.454(11) . ?
N3 C13 1.370(10) . ?
N3 C16 1.444(11) . ?
N3 C17 1.441(10) . ?
N4 C2 1.411(9) . ?
N4 C18 1.330(9) . ?
N5 C18 1.343(10) . ?
N5 C19 1.465(10) . ?
N5 C20 1.455(10) . ?
N6 C18 1.374(9) . ?
N6 C21 1.450(10) . ?
N6 C22 1.459(10) . ?
N7 C7 1.401(9) . ?
N7 C23 1.327(10) . ?
N8 C23 1.357(10) . ?
N8 C24 1.465(10) . ?
N8 C25 1.468(10) . ?
N9 C23 1.350(10) . ?
N9 C26 1.455(11) . ?
N9 C27 1.447(11) . ?
N10 C8 1.414(9) . ?
N10 C28 1.339(10) . ?
N11 C28 1.357(10) . ?
N11 C29 1.468(10) . ?
N11 C30 1.445(10) . ?
N12 C28 1.358(10) . ?
N12 C31 1.449(11) . ?
N12 C32 1.445(10) . ?
C1 C2 1.423(10) . ?
C1 C6 1.400(10) . ?
C2 C3 1.393(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(10) . ?
C4 C5 1.386(10) . ?
C5 C6 1.384(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.420(10) . ?
C7 C12 1.407(10) . ?
C8 C9 1.384(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(10) . ?
C10 C11 1.406(10) . ?
C11 C12 1.373(10) . ?
C12 H12 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O41 C43 1.230(13) . ?
N41 C41 1.486(13) . ?
N41 C42 1.471(14) . ?
N41 C43 1.322(13) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43 0.9500 . ?
O42 C46 1.191(15) . ?
N42 C44 1.44(2) . ?
N42 C45 1.44(2) . ?
N42 C46 1.359(16) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 0.9500 . ?
O43 C49 1.245(12) . ?
N43 C47 1.422(14) . ?
N43 C48 1.458(12) . ?
N43 C49 1.350(12) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49 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
Cl1 Zn1 Cl2 117.40(9) . . ?
N1 Zn1 Cl1 113.67(18) . . ?
N1 Zn1 Cl2 111.68(18) . . ?
N4 Zn1 Cl1 115.71(19) . . ?
N4 Zn1 Cl2 111.24(19) . . ?
N4 Zn1 N1 82.0(2) . . ?
Cl4 Zn2 Cl3 116.38(9) . . ?
N7 Zn2 Cl3 113.7(2) . . ?
N7 Zn2 Cl4 114.6(2) . . ?
N10 Zn2 Cl3 115.25(19) . . ?
N10 Zn2 Cl4 110.05(19) . . ?
N10 Zn2 N7 82.3(2) . . ?
C4 O1 C11 115.6(6) . . ?
C10 O2 C5 115.3(5) . . ?
C1 N1 Zn1 108.2(5) . . ?
C13 N1 Zn1 130.0(5) . . ?
C13 N1 C1 121.2(6) . . ?
C13 N2 C14 120.8(7) . . ?
C13 N2 C15 122.3(8) . . ?
C15 N2 C14 115.6(7) . . ?
C13 N3 C16 124.0(7) . . ?
C13 N3 C17 120.6(7) . . ?
C17 N3 C16 114.9(7) . . ?
C2 N4 Zn1 108.8(5) . . ?
C18 N4 Zn1 129.1(5) . . ?
C18 N4 C2 121.0(6) . . ?
C18 N5 C19 120.2(6) . . ?
C18 N5 C20 122.3(6) . . ?
C20 N5 C19 117.0(6) . . ?
C18 N6 C21 121.9(6) . . ?
C18 N6 C22 121.3(7) . . ?
C21 N6 C22 115.4(6) . . ?
C7 N7 Zn2 109.9(5) . . ?
C23 N7 Zn2 129.2(5) . . ?
C23 N7 C7 119.6(6) . . ?
C23 N8 C24 122.2(7) . . ?
C23 N8 C25 120.7(7) . . ?
C24 N8 C25 115.9(7) . . ?
C23 N9 C26 120.8(7) . . ?
C23 N9 C27 122.7(7) . . ?
C27 N9 C26 116.3(7) . . ?
C8 N10 Zn2 110.0(5) . . ?
C28 N10 Zn2 127.1(5) . . ?
C28 N10 C8 120.5(6) . . ?
C28 N11 C29 123.0(7) . . ?
C28 N11 C30 120.8(7) . . ?
C30 N11 C29 115.5(6) . . ?
C28 N12 C31 123.0(7) . . ?
C28 N12 C32 120.8(7) . . ?
C32 N12 C31 115.1(6) . . ?
N1 C1 C2 115.7(6) . . ?
C6 C1 N1 124.3(7) . . ?
C6 C1 C2 119.8(7) . . ?
N4 C2 C1 116.8(6) . . ?
C3 C2 N4 124.1(7) . . ?
C3 C2 C1 118.8(6) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(7) . . ?
C4 C3 H3 119.8 . . ?
O1 C4 C3 117.1(6) . . ?
O1 C4 C5 122.3(6) . . ?
C5 C4 C3 120.6(7) . . ?
C4 C5 O2 122.4(6) . . ?
C6 C5 O2 117.4(6) . . ?
C6 C5 C4 120.1(6) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.3(7) . . ?
C5 C6 H6 119.8 . . ?
N7 C7 C8 116.6(6) . . ?
N7 C7 C12 124.2(6) . . ?
C12 C7 C8 119.0(7) . . ?
N10 C8 C7 116.6(6) . . ?
C9 C8 N10 123.8(7) . . ?
C9 C8 C7 119.3(7) . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 120.9(7) . . ?
C10 C9 H9 119.5 . . ?
O2 C10 C9 117.9(6) . . ?
O2 C10 C11 122.2(6) . . ?
C9 C10 C11 119.9(7) . . ?
O1 C11 C10 122.0(6) . . ?
C12 C11 O1 118.2(6) . . ?
C12 C11 C10 119.8(7) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 C7 121.0(7) . . ?
C11 C12 H12 119.5 . . ?
N1 C13 N2 118.7(7) . . ?
N1 C13 N3 125.4(7) . . ?
N2 C13 N3 116.0(7) . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 N5 122.9(7) . . ?
N4 C18 N6 119.5(7) . . ?
N5 C18 N6 117.6(7) . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
N5 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
N5 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N6 C21 H21A 109.5 . . ?
N6 C21 H21B 109.5 . . ?
N6 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N6 C22 H22A 109.5 . . ?
N6 C22 H22B 109.5 . . ?
N6 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N7 C23 N8 123.0(7) . . ?
N7 C23 N9 119.5(7) . . ?
N9 C23 N8 117.4(7) . . ?
N8 C24 H24A 109.5 . . ?
N8 C24 H24B 109.5 . . ?
N8 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N8 C25 H25A 109.5 . . ?
N8 C25 H25B 109.5 . . ?
N8 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N9 C26 H26A 109.5 . . ?
N9 C26 H26B 109.5 . . ?
N9 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N9 C27 H27A 109.5 . . ?
N9 C27 H27B 109.5 . . ?
N9 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N10 C28 N11 118.4(7) . . ?
N10 C28 N12 123.5(7) . . ?
N11 C28 N12 118.0(7) . . ?
N11 C29 H29A 109.5 . . ?
N11 C29 H29B 109.5 . . ?
N11 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N11 C30 H30A 109.5 . . ?
N11 C30 H30B 109.5 . . ?
N11 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N12 C31 H31A 109.5 . . ?
N12 C31 H31B 109.5 . . ?
N12 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N12 C32 H32A 109.5 . . ?
N12 C32 H32B 109.5 . . ?
N12 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C42 N41 C41 117.4(9) . . ?
C43 N41 C41 118.7(9) . . ?
C43 N41 C42 123.9(9) . . ?
N41 C41 H41A 109.5 . . ?
N41 C41 H41B 109.5 . . ?
N41 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N41 C42 H42A 109.5 . . ?
N41 C42 H42B 109.5 . . ?
N41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O41 C43 N41 126.7(11) . . ?
O41 C43 H43 116.6 . . ?
N41 C43 H43 116.6 . . ?
C45 N42 C44 119.7(15) . . ?
C46 N42 C44 119.6(12) . . ?
C46 N42 C45 120.6(15) . . ?
N42 C44 H44A 109.5 . . ?
N42 C44 H44B 109.5 . . ?
N42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N42 C45 H45A 109.5 . . ?
N42 C45 H45B 109.5 . . ?
N42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O42 C46 N42 124.8(12) . . ?
O42 C46 H46 117.6 . . ?
N42 C46 H46 117.6 . . ?
C47 N43 C48 118.9(9) . . ?
C49 N43 C47 122.7(9) . . ?
C49 N43 C48 118.2(8) . . ?
N43 C47 H47A 109.5 . . ?
N43 C47 H47B 109.5 . . ?
N43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N43 C48 H48A 109.5 . . ?
N43 C48 H48B 109.5 . . ?
N43 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O43 C49 N43 124.3(10) . . ?
O43 C49 H49 117.8 . . ?
N43 C49 H49 117.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N1 C1 C2 18.9(7) . . . . ?
Zn1 N1 C1 C6 -155.5(6) . . . . ?
Zn1 N1 C13 N2 39.0(10) . . . . ?
Zn1 N1 C13 N3 -138.9(6) . . . . ?
Zn1 N4 C2 C1 -22.2(8) . . . . ?
Zn1 N4 C2 C3 151.7(6) . . . . ?
Zn1 N4 C18 N5 137.0(6) . . . . ?
Zn1 N4 C18 N6 -39.4(10) . . . . ?
Zn2 N7 C7 C8 17.4(8) . . . . ?
Zn2 N7 C7 C12 -157.8(6) . . . . ?
Zn2 N7 C23 N8 -136.2(7) . . . . ?
Zn2 N7 C23 N9 40.3(11) . . . . ?
Zn2 N10 C8 C7 -12.7(8) . . . . ?
Zn2 N10 C8 C9 161.5(6) . . . . ?
Zn2 N10 C28 N11 -54.1(10) . . . . ?
Zn2 N10 C28 N12 123.5(7) . . . . ?
O1 C4 C5 O2 0.8(11) . . . . ?
O1 C4 C5 C6 -178.4(7) . . . . ?
O1 C11 C12 C7 -179.9(7) . . . . ?
O2 C5 C6 C1 -179.2(7) . . . . ?
O2 C10 C11 O1 -1.5(12) . . . . ?
O2 C10 C11 C12 -179.3(7) . . . . ?
N1 C1 C2 N4 1.9(10) . . . . ?
N1 C1 C2 C3 -172.4(7) . . . . ?
N1 C1 C6 C5 172.7(7) . . . . ?
N4 C2 C3 C4 -175.4(7) . . . . ?
N7 C7 C8 N10 -3.3(10) . . . . ?
N7 C7 C8 C9 -177.7(7) . . . . ?
N7 C7 C12 C11 178.4(7) . . . . ?
N10 C8 C9 C10 -174.1(7) . . . . ?
C1 N1 C13 N2 -150.7(7) . . . . ?
C1 N1 C13 N3 31.4(11) . . . . ?
C1 C2 C3 C4 -1.5(11) . . . . ?
C2 N4 C18 N5 -29.9(11) . . . . ?
C2 N4 C18 N6 153.7(7) . . . . ?
C2 C1 C6 C5 -1.4(11) . . . . ?
C2 C3 C4 O1 179.2(7) . . . . ?
C2 C3 C4 C5 0.1(11) . . . . ?
C3 C4 C5 O2 179.8(7) . . . . ?
C3 C4 C5 C6 0.7(11) . . . . ?
C4 O1 C11 C10 1.9(10) . . . . ?
C4 O1 C11 C12 179.7(7) . . . . ?
C4 C5 C6 C1 -0.1(11) . . . . ?
C5 O2 C10 C9 -178.5(7) . . . . ?
C5 O2 C10 C11 0.6(10) . . . . ?
C6 C1 C2 N4 176.5(7) . . . . ?
C6 C1 C2 C3 2.2(11) . . . . ?
C7 N7 C23 N8 29.5(12) . . . . ?
C7 N7 C23 N9 -154.0(7) . . . . ?
C7 C8 C9 C10 -0.1(11) . . . . ?
C8 N10 C28 N11 145.6(7) . . . . ?
C8 N10 C28 N12 -36.8(11) . . . . ?
C8 C7 C12 C11 3.3(11) . . . . ?
C8 C9 C10 O2 -179.6(7) . . . . ?
C8 C9 C10 C11 1.3(12) . . . . ?
C9 C10 C11 O1 177.5(7) . . . . ?
C9 C10 C11 C12 -0.3(12) . . . . ?
C10 O2 C5 C4 -0.2(10) . . . . ?
C10 O2 C5 C6 178.9(7) . . . . ?
C10 C11 C12 C7 -2.1(12) . . . . ?
C11 O1 C4 C3 179.3(7) . . . . ?
C11 O1 C4 C5 -1.6(10) . . . . ?
C12 C7 C8 N10 172.2(7) . . . . ?
C12 C7 C8 C9 -2.2(11) . . . . ?
C13 N1 C1 C2 -153.3(7) . . . . ?
C13 N1 C1 C6 32.4(11) . . . . ?
C14 N2 C13 N1 21.4(12) . . . . ?
C14 N2 C13 N3 -160.5(8) . . . . ?
C15 N2 C13 N1 -144.7(10) . . . . ?
C15 N2 C13 N3 33.3(13) . . . . ?
C16 N3 C13 N1 -140.7(8) . . . . ?
C16 N3 C13 N2 41.4(11) . . . . ?
C17 N3 C13 N1 31.0(11) . . . . ?
C17 N3 C13 N2 -146.9(7) . . . . ?
C18 N4 C2 C1 147.0(7) . . . . ?
C18 N4 C2 C3 -39.0(11) . . . . ?
C19 N5 C18 N4 142.0(7) . . . . ?
C19 N5 C18 N6 -41.5(10) . . . . ?
C20 N5 C18 N4 -29.5(10) . . . . ?
C20 N5 C18 N6 147.0(7) . . . . ?
C21 N6 C18 N4 -25.9(11) . . . . ?
C21 N6 C18 N5 157.5(7) . . . . ?
C22 N6 C18 N4 139.9(8) . . . . ?
C22 N6 C18 N5 -36.7(10) . . . . ?
C23 N7 C7 C8 -150.8(7) . . . . ?
C23 N7 C7 C12 33.9(11) . . . . ?
C24 N8 C23 N7 34.8(12) . . . . ?
C24 N8 C23 N9 -141.8(8) . . . . ?
C25 N8 C23 N7 -132.3(8) . . . . ?
C25 N8 C23 N9 51.1(10) . . . . ?
C26 N9 C23 N7 -152.9(8) . . . . ?
C26 N9 C23 N8 23.9(11) . . . . ?
C27 N9 C23 N7 22.1(12) . . . . ?
C27 N9 C23 N8 -161.2(8) . . . . ?
C28 N10 C8 C7 150.7(7) . . . . ?
C28 N10 C8 C9 -35.2(11) . . . . ?
C29 N11 C28 N10 148.4(7) . . . . ?
C29 N11 C28 N12 -29.4(11) . . . . ?
C30 N11 C28 N10 -21.2(11) . . . . ?
C30 N11 C28 N12 161.0(7) . . . . ?
C31 N12 C28 N10 139.4(8) . . . . ?
C31 N12 C28 N11 -43.0(11) . . . . ?
C32 N12 C28 N10 -28.0(11) . . . . ?
C32 N12 C28 N11 149.7(7) . . . . ?
C41 N41 C43 O41 -1.7(15) . . . . ?
C42 N41 C43 O41 177.9(10) . . . . ?
C44 N42 C46 O42 -1(2) . . . . ?
C45 N42 C46 O42 -177.8(13) . . . . ?
C47 N43 C49 O43 3.5(15) . . . . ?
C48 N43 C49 O43 178.3(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.720(4)
2 0.280(4)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_ls377b_02_tw
_database_code_depnum_ccdc_archive 'CCDC 2079632'
loop_
_audit_author_name
_audit_author_address
'Elisabeth Kaifer'
;Institute of Inorganic Chemistry 
Germany
;
_audit_update_record             
;
2021-04-23 deposited with the CCDC.	2021-06-09 downloaded from the CCDC.
;
_audit_creation_date             2021-04-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C13 H25 Cl2 Co N6), 2(C H2 Cl2)'
_chemical_formula_sum            'C28 H54 Cl8 Co2 N12'
_chemical_formula_weight         960.29
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.578(6)
_cell_length_b                   12.864(7)
_cell_length_c                   16.726(7)
_cell_angle_alpha                89.34(2)
_cell_angle_beta                 78.74(2)
_cell_angle_gamma                88.76(2)
_cell_volume                     2232(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8310
_cell_measurement_temperature    103.0
_cell_measurement_theta_max      28.56
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.258
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1436 before and 0.1133 after correction.
The Ratio of minimum to maximum transmission is 0.7452.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.252
_exptl_crystal_size_min          0.129
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1068
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10199
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.551
_diffrn_reflns_theta_min         2.005
_diffrn_ambient_temperature      103.0
_diffrn_detector                 'Bruker Photon III detector'
_diffrn_detector_type            'CPAD detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6650
_reflns_number_total             10199
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 v2018.7-2 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.752
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         10199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0695
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1052P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1802
_refine_ls_wR_factor_ref         0.2043
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.820(4)
 0.180(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C28(H28A,H28B)
3.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C3(H3)
3.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C),
  C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.77243(6) 0.26020(4) 0.05583(3) 0.02400(17) Uani 1 1 d . . . . .
Cl1 Cl 0.59746(13) 0.21461(11) 0.01028(9) 0.0484(3) Uani 1 1 d . . . . .
Cl2 Cl 0.81327(11) 0.14268(9) 0.14906(7) 0.0331(3) Uani 1 1 d . . . . .
N7 N 0.7744(3) 0.4102(3) 0.0860(2) 0.0233(7) Uani 1 1 d . . . . .
N8 N 0.6235(4) 0.5464(3) 0.0833(2) 0.0268(8) Uani 1 1 d . . . . .
N9 N 0.6047(4) 0.4357(3) 0.1938(2) 0.0276(8) Uani 1 1 d . . . . .
N10 N 1.0865(3) 0.6956(3) 0.0376(2) 0.0233(7) Uani 1 1 d . . . . .
N11 N 1.0677(4) 0.8364(3) 0.1231(2) 0.0295(8) Uani 1 1 d . . . . .
N12 N 1.0590(4) 0.6740(3) 0.1805(2) 0.0269(8) Uani 1 1 d . . . . .
C14 C 0.8840(4) 0.4587(3) 0.0421(2) 0.0218(8) Uani 1 1 d . . . . .
C15 C 1.0410(4) 0.5964(3) 0.0220(2) 0.0207(8) Uani 1 1 d . . . . .
C16 C 0.9260(4) 0.5558(3) 0.0628(2) 0.0233(9) Uani 1 1 d . . . . .
H16 H 0.874408 0.594348 0.105760 0.028 Uiso 1 1 calc R U . . .
C17 C 0.6706(4) 0.4652(3) 0.1203(2) 0.0222(8) Uani 1 1 d . . . . .
C18 C 0.5674(6) 0.6384(4) 0.1266(3) 0.0455(13) Uani 1 1 d . . . . .
H18A H 0.478171 0.648093 0.119423 0.068 Uiso 1 1 calc R U . . .
H18B H 0.617393 0.699333 0.105023 0.068 Uiso 1 1 calc R U . . .
H18C H 0.568775 0.630165 0.184795 0.068 Uiso 1 1 calc R U . . .
C19 C 0.6492(5) 0.5541(4) -0.0051(3) 0.0336(11) Uani 1 1 d . . . . .
H19A H 0.729597 0.591290 -0.023774 0.050 Uiso 1 1 calc R U . . .
H19B H 0.577985 0.591953 -0.022753 0.050 Uiso 1 1 calc R U . . .
H19C H 0.657410 0.484104 -0.028385 0.050 Uiso 1 1 calc R U . . .
C20 C 0.4655(5) 0.4507(4) 0.2191(3) 0.0440(13) Uani 1 1 d . . . . .
H20A H 0.447233 0.500319 0.264071 0.066 Uiso 1 1 calc R U . . .
H20B H 0.426046 0.384042 0.237061 0.066 Uiso 1 1 calc R U . . .
H20C H 0.429654 0.477828 0.173010 0.066 Uiso 1 1 calc R U . . .
C21 C 0.6693(5) 0.3791(4) 0.2504(3) 0.0394(12) Uani 1 1 d . . . . .
H21A H 0.652975 0.304686 0.247617 0.059 Uiso 1 1 calc R U . . .
H21B H 0.636292 0.403862 0.305916 0.059 Uiso 1 1 calc R U . . .
H21C H 0.762307 0.390666 0.235941 0.059 Uiso 1 1 calc R U . . .
C22 C 1.0702(4) 0.7338(3) 0.1127(2) 0.0221(8) Uani 1 1 d . . . . .
C23 C 1.0393(6) 0.9075(4) 0.0607(3) 0.0403(12) Uani 1 1 d . . . . .
H23A H 1.120036 0.929111 0.025761 0.060 Uiso 1 1 calc R U . . .
H23B H 0.992428 0.968701 0.086535 0.060 Uiso 1 1 calc R U . . .
H23C H 0.986203 0.872551 0.027645 0.060 Uiso 1 1 calc R U . . .
C24 C 1.1337(6) 0.8846(4) 0.1820(3) 0.0491(14) Uani 1 1 d . . . . .
H24A H 1.171329 0.830344 0.212239 0.074 Uiso 1 1 calc R U . . .
H24B H 1.071663 0.926797 0.220155 0.074 Uiso 1 1 calc R U . . .
H24C H 1.202148 0.929058 0.153076 0.074 Uiso 1 1 calc R U . . .
C25 C 0.9781(5) 0.7030(5) 0.2573(3) 0.0441(13) Uani 1 1 d . . . . .
H25A H 1.031074 0.708056 0.299011 0.066 Uiso 1 1 calc R U . . .
H25B H 0.912511 0.650113 0.273770 0.066 Uiso 1 1 calc R U . . .
H25C H 0.935807 0.770325 0.251218 0.066 Uiso 1 1 calc R U . . .
C26 C 1.1201(5) 0.5720(4) 0.1803(3) 0.0379(11) Uani 1 1 d . . . . .
H26A H 1.054614 0.518444 0.184028 0.057 Uiso 1 1 calc R U . . .
H26B H 1.162991 0.565483 0.227077 0.057 Uiso 1 1 calc R U . . .
H26C H 1.183874 0.563080 0.129734 0.057 Uiso 1 1 calc R U . . .
Co2 Co 0.46561(6) 0.75673(4) 0.36610(3) 0.02517(17) Uani 1 1 d . . . . .
Cl3 Cl 0.29604(14) 0.70609(12) 0.31682(9) 0.0524(4) Uani 1 1 d . . . . .
Cl4 Cl 0.63262(11) 0.64265(9) 0.33795(7) 0.0344(3) Uani 1 1 d . . . . .
N1 N 0.3984(3) 0.8031(3) 0.48206(19) 0.0225(7) Uani 1 1 d . . . . .
N2 N 0.1951(4) 0.8283(3) 0.5694(2) 0.0318(9) Uani 1 1 d . . . . .
N3 N 0.2785(4) 0.6632(3) 0.5380(2) 0.0335(9) Uani 1 1 d . . . . .
N4 N 0.5090(3) 0.9064(3) 0.34858(19) 0.0239(7) Uani 1 1 d . . . . .
N5 N 0.4209(4) 1.0391(3) 0.2767(2) 0.0301(8) Uani 1 1 d . . . . .
N6 N 0.5855(4) 0.9322(3) 0.2113(2) 0.0301(8) Uani 1 1 d . . . . .
C1 C 0.4460(4) 0.9029(3) 0.4936(2) 0.0241(9) Uani 1 1 d . . . . .
C2 C 0.5010(4) 0.9574(3) 0.4231(2) 0.0215(8) Uani 1 1 d . . . . .
C3 C 0.5528(4) 1.0547(3) 0.4299(2) 0.0249(9) Uani 1 1 d . . . . .
H3 H 0.587801 1.092728 0.381924 0.030 Uiso 1 1 calc R U . . .
C4 C 0.2938(4) 0.7668(3) 0.5293(2) 0.0263(9) Uani 1 1 d . . . . .
C5 C 0.1232(6) 0.8033(5) 0.6486(3) 0.0578(17) Uani 1 1 d . . . . .
H5A H 0.031791 0.797634 0.646058 0.087 Uiso 1 1 calc R U . . .
H5B H 0.133371 0.858230 0.686809 0.087 Uiso 1 1 calc R U . . .
H5C H 0.155018 0.736967 0.667112 0.087 Uiso 1 1 calc R U . . .
C6 C 0.1659(5) 0.9296(4) 0.5390(3) 0.0421(12) Uani 1 1 d . . . . .
H6A H 0.202228 0.983243 0.568577 0.063 Uiso 1 1 calc R U . . .
H6B H 0.072235 0.939877 0.547126 0.063 Uiso 1 1 calc R U . . .
H6C H 0.203535 0.934611 0.480773 0.063 Uiso 1 1 calc R U . . .
C7 C 0.1550(6) 0.6155(5) 0.5400(4) 0.0607(17) Uani 1 1 d . . . . .
H7A H 0.088142 0.669771 0.541836 0.091 Uiso 1 1 calc R U . . .
H7B H 0.134057 0.570891 0.588485 0.091 Uiso 1 1 calc R U . . .
H7C H 0.159450 0.573445 0.490979 0.091 Uiso 1 1 calc R U . . .
C8 C 0.3879(5) 0.5923(4) 0.5175(3) 0.0404(12) Uani 1 1 d . . . . .
H8A H 0.399438 0.573159 0.459932 0.061 Uiso 1 1 calc R U . . .
H8B H 0.372752 0.529630 0.551577 0.061 Uiso 1 1 calc R U . . .
H8C H 0.465714 0.626164 0.527025 0.061 Uiso 1 1 calc R U . . .
C9 C 0.5058(4) 0.9603(3) 0.2804(2) 0.0254(9) Uani 1 1 d . . . . .
C10 C 0.2964(5) 1.0401(4) 0.3312(3) 0.0423(12) Uani 1 1 d . . . . .
H10A H 0.271682 0.968624 0.346844 0.063 Uiso 1 1 calc R U . . .
H10B H 0.231828 1.072590 0.303635 0.063 Uiso 1 1 calc R U . . .
H10C H 0.301399 1.079822 0.380141 0.063 Uiso 1 1 calc R U . . .
C11 C 0.4563(6) 1.1325(4) 0.2291(3) 0.0442(13) Uani 1 1 d . . . . .
H11A H 0.449830 1.192291 0.265569 0.066 Uiso 1 1 calc R U . . .
H11B H 0.397908 1.143528 0.190779 0.066 Uiso 1 1 calc R U . . .
H11C H 0.545054 1.124930 0.198696 0.066 Uiso 1 1 calc R U . . .
C12 C 0.5548(6) 0.9475(4) 0.1310(3) 0.0451(13) Uani 1 1 d . . . . .
H12A H 0.463424 0.967070 0.136691 0.068 Uiso 1 1 calc R U . . .
H12B H 0.572299 0.882868 0.100030 0.068 Uiso 1 1 calc R U . . .
H12C H 0.607872 1.002962 0.102177 0.068 Uiso 1 1 calc R U . . .
C13 C 0.7079(5) 0.8790(4) 0.2135(3) 0.0386(11) Uani 1 1 d . . . . .
H13A H 0.729557 0.887552 0.267324 0.058 Uiso 1 1 calc R U . . .
H13B H 0.775806 0.908886 0.171737 0.058 Uiso 1 1 calc R U . . .
H13C H 0.700625 0.804863 0.202749 0.058 Uiso 1 1 calc R U . . .
Cl5 Cl 0.7673(2) 0.82852(19) -0.06322(13) 0.0975(7) Uani 1 1 d . . . . .
Cl6 Cl 0.8407(2) 0.70293(16) -0.20804(13) 0.0799(5) Uani 1 1 d . . . . .
C27 C 0.8885(7) 0.7513(7) -0.1210(5) 0.090(3) Uani 1 1 d . . . . .
H27A H 0.909968 0.692390 -0.087135 0.107 Uiso 1 1 calc R U . . .
H27B H 0.966959 0.792936 -0.137851 0.107 Uiso 1 1 calc R U . . .
Cl7 Cl 0.8921(2) 0.79672(17) 0.47332(14) 0.0900(6) Uani 1 1 d . . . . .
Cl8 Cl 0.7395(3) 0.6621(2) 0.58858(15) 0.1268(10) Uani 1 1 d . . . . .
C28 C 0.7434(8) 0.7391(8) 0.5025(5) 0.101(3) Uani 1 1 d . . . . .
H28A H 0.675117 0.793793 0.513998 0.121 Uiso 1 1 calc R U . . .
H28B H 0.725995 0.696013 0.457387 0.121 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 Cl1 2.2265(16) . ?
Co1 Cl2 2.2550(15) . ?
Co1 N7 2.001(4) . ?
Co1 N10 2.024(3) 2_765 ?
N7 C14 1.399(5) . ?
N7 C17 1.329(5) . ?
N8 C17 1.343(5) . ?
N8 C18 1.450(6) . ?
N8 C19 1.453(5) . ?
N9 C17 1.344(5) . ?
N9 C20 1.461(6) . ?
N9 C21 1.452(6) . ?
N10 C15 1.418(5) . ?
N10 C22 1.332(5) . ?
N11 C22 1.332(5) . ?
N11 C23 1.451(6) . ?
N11 C24 1.464(6) . ?
N12 C22 1.351(5) . ?
N12 C25 1.446(6) . ?
N12 C26 1.450(6) . ?
C14 C15 1.393(6) 2_765 ?
C14 C16 1.405(6) . ?
C15 C16 1.384(6) . ?
C16 H16 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
Co2 Cl3 2.2274(17) . ?
Co2 Cl4 2.2528(16) . ?
Co2 N1 2.023(3) . ?
Co2 N4 1.994(4) . ?
N1 C1 1.417(5) . ?
N1 C4 1.319(5) . ?
N2 C4 1.367(6) . ?
N2 C5 1.429(6) . ?
N2 C6 1.443(6) . ?
N3 C4 1.348(6) . ?
N3 C7 1.449(7) . ?
N3 C8 1.448(6) . ?
N4 C2 1.402(5) . ?
N4 C9 1.333(5) . ?
N5 C9 1.349(6) . ?
N5 C10 1.448(6) . ?
N5 C11 1.449(6) . ?
N6 C9 1.339(5) . ?
N6 C12 1.452(6) . ?
N6 C13 1.457(6) . ?
C1 C2 1.397(6) . ?
C1 C3 1.400(6) 2_676 ?
C2 C3 1.391(6) . ?
C3 H3 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
Cl5 C27 1.745(9) . ?
Cl6 C27 1.756(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
Cl7 C28 1.733(9) . ?
Cl8 C28 1.733(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Co1 Cl2 109.44(6) . . ?
N7 Co1 Cl1 114.36(11) . . ?
N7 Co1 Cl2 116.72(11) . . ?
N7 Co1 N10 82.73(14) . 2_765 ?
N10 Co1 Cl1 110.79(11) 2_765 . ?
N10 Co1 Cl2 120.75(11) 2_765 . ?
C14 N7 Co1 111.0(3) . . ?
C17 N7 Co1 124.3(3) . . ?
C17 N7 C14 121.2(3) . . ?
C17 N8 C18 122.9(4) . . ?
C17 N8 C19 120.2(4) . . ?
C18 N8 C19 115.9(4) . . ?
C17 N9 C20 123.1(4) . . ?
C17 N9 C21 120.5(4) . . ?
C21 N9 C20 116.2(4) . . ?
C15 N10 Co1 110.2(2) . 2_765 ?
C22 N10 Co1 124.0(3) . 2_765 ?
C22 N10 C15 122.0(3) . . ?
C22 N11 C23 121.3(3) . . ?
C22 N11 C24 121.8(4) . . ?
C23 N11 C24 113.8(4) . . ?
C22 N12 C25 122.9(4) . . ?
C22 N12 C26 122.4(4) . . ?
C25 N12 C26 114.6(4) . . ?
N7 C14 C16 123.4(4) . . ?
C15 C14 N7 117.5(4) 2_765 . ?
C15 C14 C16 118.9(4) 2_765 . ?
C14 C15 N10 116.0(3) 2_765 . ?
C16 C15 N10 124.2(4) . . ?
C16 C15 C14 119.8(4) . 2_765 ?
C14 C16 H16 119.4 . . ?
C15 C16 C14 121.3(4) . . ?
C15 C16 H16 119.4 . . ?
N7 C17 N8 123.2(4) . . ?
N7 C17 N9 119.0(4) . . ?
N8 C17 N9 117.7(4) . . ?
N8 C18 H18A 109.5 . . ?
N8 C18 H18B 109.5 . . ?
N8 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N8 C19 H19A 109.5 . . ?
N8 C19 H19B 109.5 . . ?
N8 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N9 C20 H20A 109.5 . . ?
N9 C20 H20B 109.5 . . ?
N9 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N9 C21 H21A 109.5 . . ?
N9 C21 H21B 109.5 . . ?
N9 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N10 C22 N11 119.5(4) . . ?
N10 C22 N12 123.7(4) . . ?
N11 C22 N12 116.8(4) . . ?
N11 C23 H23A 109.5 . . ?
N11 C23 H23B 109.5 . . ?
N11 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N11 C24 H24A 109.5 . . ?
N11 C24 H24B 109.5 . . ?
N11 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N12 C25 H25A 109.5 . . ?
N12 C25 H25B 109.5 . . ?
N12 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N12 C26 H26A 109.5 . . ?
N12 C26 H26B 109.5 . . ?
N12 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Cl3 Co2 Cl4 112.19(6) . . ?
N1 Co2 Cl3 106.91(11) . . ?
N1 Co2 Cl4 120.32(11) . . ?
N4 Co2 Cl3 115.39(11) . . ?
N4 Co2 Cl4 115.95(12) . . ?
N4 Co2 N1 83.07(14) . . ?
C1 N1 Co2 109.6(3) . . ?
C4 N1 Co2 124.2(3) . . ?
C4 N1 C1 122.1(3) . . ?
C4 N2 C5 123.0(4) . . ?
C4 N2 C6 122.0(4) . . ?
C5 N2 C6 114.6(4) . . ?
C4 N3 C7 122.0(4) . . ?
C4 N3 C8 120.6(4) . . ?
C8 N3 C7 114.1(4) . . ?
C2 N4 Co2 111.0(3) . . ?
C9 N4 Co2 125.1(3) . . ?
C9 N4 C2 120.7(3) . . ?
C9 N5 C10 120.0(4) . . ?
C9 N5 C11 122.2(4) . . ?
C10 N5 C11 117.0(4) . . ?
C9 N6 C12 123.3(4) . . ?
C9 N6 C13 120.7(4) . . ?
C12 N6 C13 115.9(4) . . ?
C2 C1 N1 116.4(3) . . ?
C2 C1 C3 119.6(4) . 2_676 ?
C3 C1 N1 123.9(4) 2_676 . ?
C1 C2 N4 117.0(4) . . ?
C3 C2 N4 123.2(4) . . ?
C3 C2 C1 119.6(4) . . ?
C1 C3 H3 119.6 2_676 . ?
C2 C3 C1 120.8(4) . 2_676 ?
C2 C3 H3 119.6 . . ?
N1 C4 N2 123.8(4) . . ?
N1 C4 N3 119.7(4) . . ?
N3 C4 N2 116.4(4) . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 N5 122.9(4) . . ?
N4 C9 N6 119.1(4) . . ?
N6 C9 N5 118.0(4) . . ?
N5 C10 H10A 109.5 . . ?
N5 C10 H10B 109.5 . . ?
N5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 H11A 109.5 . . ?
N5 C11 H11B 109.5 . . ?
N5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N6 C12 H12A 109.5 . . ?
N6 C12 H12B 109.5 . . ?
N6 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N6 C13 H13A 109.5 . . ?
N6 C13 H13B 109.5 . . ?
N6 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Cl5 C27 Cl6 111.6(4) . . ?
Cl5 C27 H27A 109.3 . . ?
Cl5 C27 H27B 109.3 . . ?
Cl6 C27 H27A 109.3 . . ?
Cl6 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
Cl7 C28 H28A 109.5 . . ?
Cl7 C28 H28B 109.5 . . ?
Cl8 C28 Cl7 110.9(5) . . ?
Cl8 C28 H28A 109.5 . . ?
Cl8 C28 H28B 109.5 . . ?
H28A C28 H28B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N7 C14 C15 10.2(4) . . . 2_765 ?
Co1 N7 C14 C16 -165.3(3) . . . . ?
Co1 N7 C17 N8 -114.9(4) . . . . ?
Co1 N7 C17 N9 61.4(5) . . . . ?
Co1 N10 C15 C14 12.7(4) 2_765 . . 2_765 ?
Co1 N10 C15 C16 -163.5(3) 2_765 . . . ?
Co1 N10 C22 N11 49.6(5) 2_765 . . . ?
Co1 N10 C22 N12 -128.6(4) 2_765 . . . ?
N7 C14 C16 C15 174.2(4) . . . . ?
N10 C15 C16 C14 177.3(4) . . . . ?
C14 N7 C17 N8 42.1(6) . . . . ?
C14 N7 C17 N9 -141.6(4) . . . . ?
C14 C15 C16 C14 1.2(7) 2_765 . . . ?
C15 N10 C22 N11 -154.5(4) . . . . ?
C15 N10 C22 N12 27.3(6) . . . . ?
C15 C14 C16 C15 -1.2(7) 2_765 . . . ?
C17 N7 C14 C15 -149.6(4) . . . 2_765 ?
C17 N7 C14 C16 34.9(6) . . . . ?
C18 N8 C17 N7 -143.5(5) . . . . ?
C18 N8 C17 N9 40.2(6) . . . . ?
C19 N8 C17 N7 24.6(6) . . . . ?
C19 N8 C17 N9 -151.8(4) . . . . ?
C20 N9 C17 N7 -147.9(4) . . . . ?
C20 N9 C17 N8 28.6(6) . . . . ?
C21 N9 C17 N7 27.3(6) . . . . ?
C21 N9 C17 N8 -156.1(4) . . . . ?
C22 N10 C15 C14 -146.1(4) . . . 2_765 ?
C22 N10 C15 C16 37.7(6) . . . . ?
C23 N11 C22 N10 20.8(6) . . . . ?
C23 N11 C22 N12 -160.9(4) . . . . ?
C24 N11 C22 N10 -138.1(5) . . . . ?
C24 N11 C22 N12 40.3(6) . . . . ?
C25 N12 C22 N10 -145.8(4) . . . . ?
C25 N12 C22 N11 35.9(6) . . . . ?
C26 N12 C22 N10 29.6(6) . . . . ?
C26 N12 C22 N11 -148.7(4) . . . . ?
Co2 N1 C1 C2 13.9(4) . . . . ?
Co2 N1 C1 C3 -162.3(3) . . . 2_676 ?
Co2 N1 C4 N2 -127.5(4) . . . . ?
Co2 N1 C4 N3 50.4(5) . . . . ?
Co2 N4 C2 C1 -10.1(5) . . . . ?
Co2 N4 C2 C3 165.3(3) . . . . ?
Co2 N4 C9 N5 113.3(4) . . . . ?
Co2 N4 C9 N6 -63.2(5) . . . . ?
N1 C1 C2 N4 -2.8(6) . . . . ?
N1 C1 C2 C3 -178.3(4) . . . . ?
N4 C2 C3 C1 -173.2(4) . . . 2_676 ?
C1 N1 C4 N2 27.4(6) . . . . ?
C1 N1 C4 N3 -154.7(4) . . . . ?
C1 C2 C3 C1 2.0(7) . . . 2_676 ?
C2 N4 C9 N5 -44.8(6) . . . . ?
C2 N4 C9 N6 138.7(4) . . . . ?
C3 C1 C2 N4 173.6(4) 2_676 . . . ?
C3 C1 C2 C3 -2.0(7) 2_676 . . . ?
C4 N1 C1 C2 -144.2(4) . . . . ?
C4 N1 C1 C3 39.6(6) . . . 2_676 ?
C5 N2 C4 N1 -144.5(5) . . . . ?
C5 N2 C4 N3 37.5(6) . . . . ?
C6 N2 C4 N1 27.9(6) . . . . ?
C6 N2 C4 N3 -150.1(4) . . . . ?
C7 N3 C4 N1 -139.4(5) . . . . ?
C7 N3 C4 N2 38.7(6) . . . . ?
C8 N3 C4 N1 18.7(6) . . . . ?
C8 N3 C4 N2 -163.2(4) . . . . ?
C9 N4 C2 C1 150.9(4) . . . . ?
C9 N4 C2 C3 -33.8(6) . . . . ?
C10 N5 C9 N4 -28.3(6) . . . . ?
C10 N5 C9 N6 148.2(4) . . . . ?
C11 N5 C9 N4 141.5(5) . . . . ?
C11 N5 C9 N6 -42.0(6) . . . . ?
C12 N6 C9 N4 150.0(4) . . . . ?
C12 N6 C9 N5 -26.7(6) . . . . ?
C13 N6 C9 N4 -27.0(6) . . . . ?
C13 N6 C9 N5 156.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.820(4)
2 0.180(4)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_ls311_2_02
_database_code_depnum_ccdc_archive 'CCDC 2079630'
loop_
_audit_author_name
_audit_author_address
'Elisabeth Kaifer'
;Institute of Inorganic Chemistry 
Germany
;
_audit_update_record             
;
2021-04-23 deposited with the CCDC.	2021-06-09 downloaded from the CCDC.
;
_audit_creation_date             2021-01-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H52 Cl4 Mn2 N12 O2'
_chemical_formula_sum            'C32 H52 Cl4 Mn2 N12 O2'
_chemical_formula_weight         888.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.6765(13)
_cell_length_b                   10.1217(8)
_cell_length_c                   15.2133(14)
_cell_angle_alpha                90
_cell_angle_beta                 105.469(4)
_cell_angle_gamma                90
_cell_volume                     2178.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7645
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1193 before and 0.0539 after correction.
The Ratio of minimum to maximum transmission is 0.8957.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.202
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.055
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22463
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.721
_diffrn_reflns_theta_min         2.445
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon III detector'
_diffrn_detector_type            'CPAD detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4426
_reflns_number_total             5605
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 v2018.7-2 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         5605
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0270P)²+1.2124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0811
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.78625(2) 0.03182(3) 0.56083(2) 0.01939(8) Uani 1 1 d . . . . .
Cl1 Cl 0.90554(3) -0.09153(5) 0.65640(3) 0.02742(11) Uani 1 1 d . . . . .
Cl2 Cl 0.72125(4) -0.03726(5) 0.41114(3) 0.03768(14) Uani 1 1 d . . . . .
O1 O 0.56857(9) 0.58657(11) 0.47792(8) 0.0194(3) Uani 1 1 d . . . . .
N1 N 0.80333(11) 0.24242(14) 0.57127(10) 0.0181(3) Uani 1 1 d . . . . .
N2 N 0.95209(11) 0.27951(15) 0.55179(11) 0.0215(3) Uani 1 1 d . . . . .
N3 N 0.89440(11) 0.42600(14) 0.64121(10) 0.0203(3) Uani 1 1 d . . . . .
N4 N 0.32217(11) 0.91281(14) 0.37617(10) 0.0187(3) Uani 1 1 d . . . . .
N5 N 0.38461(12) 0.89923(15) 0.24725(11) 0.0243(3) Uani 1 1 d . . . . .
N6 N 0.35130(12) 1.10055(15) 0.30146(11) 0.0252(3) Uani 1 1 d . . . . .
C1 C 0.71331(12) 0.29718(16) 0.56600(11) 0.0167(3) Uani 1 1 d . . . . .
C2 C 0.35335(13) 0.78518(16) 0.40940(11) 0.0175(3) Uani 1 1 d . . . . .
C3 C 0.44704(13) 0.74392(16) 0.42560(12) 0.0182(3) Uani 1 1 d . . . . .
H3 H 0.492515 0.800758 0.411191 0.022 Uiso 1 1 calc R U . . .
C4 C 0.47392(13) 0.62090(16) 0.46248(12) 0.0172(3) Uani 1 1 d . . . . .
C5 C 0.59223(13) 0.46230(16) 0.51610(11) 0.0171(3) Uani 1 1 d . . . . .
C6 C 0.68450(13) 0.42168(16) 0.52898(12) 0.0181(3) Uani 1 1 d . . . . .
H6 H 0.728797 0.478571 0.512611 0.022 Uiso 1 1 calc R U . . .
C7 C 0.88088(13) 0.31618(16) 0.58860(12) 0.0183(3) Uani 1 1 d . . . . .
C8 C 1.05095(14) 0.2833(2) 0.60519(14) 0.0284(4) Uani 1 1 d . . . . .
H8A H 1.055072 0.322082 0.665145 0.043 Uiso 1 1 calc R U . . .
H8B H 1.087579 0.337032 0.573244 0.043 Uiso 1 1 calc R U . . .
H8C H 1.076464 0.193291 0.612963 0.043 Uiso 1 1 calc R U . . .
C9 C 0.93242(15) 0.19001(19) 0.47380(14) 0.0275(4) Uani 1 1 d . . . . .
H9A H 0.937888 0.098411 0.495447 0.041 Uiso 1 1 calc R U . . .
H9B H 0.977944 0.205764 0.438099 0.041 Uiso 1 1 calc R U . . .
H9C H 0.868206 0.205745 0.435463 0.041 Uiso 1 1 calc R U . . .
C10 C 0.84825(14) 0.44358(19) 0.71419(13) 0.0251(4) Uani 1 1 d . . . . .
H10A H 0.796228 0.506874 0.694782 0.038 Uiso 1 1 calc R U . . .
H10B H 0.894179 0.477113 0.768764 0.038 Uiso 1 1 calc R U . . .
H10C H 0.823322 0.358557 0.728090 0.038 Uiso 1 1 calc R U . . .
C11 C 0.95100(15) 0.53834(18) 0.62623(14) 0.0271(4) Uani 1 1 d . . . . .
H11A H 1.007297 0.546497 0.677870 0.041 Uiso 1 1 calc R U . . .
H11B H 0.913347 0.619373 0.620766 0.041 Uiso 1 1 calc R U . . .
H11C H 0.970299 0.524490 0.570025 0.041 Uiso 1 1 calc R U . . .
C12 C 0.35263(13) 0.96748(17) 0.31078(12) 0.0197(3) Uani 1 1 d . . . . .
C13 C 0.47165(16) 0.9399(2) 0.22545(15) 0.0374(5) Uani 1 1 d . . . . .
H13A H 0.493059 1.024464 0.255147 0.056 Uiso 1 1 calc R U . . .
H13B H 0.459672 0.949611 0.159253 0.056 Uiso 1 1 calc R U . . .
H13C H 0.520578 0.872745 0.247337 0.056 Uiso 1 1 calc R U . . .
C14 C 0.34753(17) 0.77051(19) 0.21420(13) 0.0310(5) Uani 1 1 d . . . . .
H14A H 0.390512 0.701640 0.246541 0.047 Uiso 1 1 calc R U . . .
H14B H 0.341846 0.764235 0.148674 0.047 Uiso 1 1 calc R U . . .
H14C H 0.285145 0.758611 0.225037 0.047 Uiso 1 1 calc R U . . .
C15 C 0.34908(16) 1.18717(18) 0.37743(15) 0.0313(5) Uani 1 1 d . . . . .
H15A H 0.283499 1.211419 0.373644 0.047 Uiso 1 1 calc R U . . .
H15B H 0.385794 1.267178 0.374600 0.047 Uiso 1 1 calc R U . . .
H15C H 0.376452 1.141131 0.435104 0.047 Uiso 1 1 calc R U . . .
C16 C 0.32575(18) 1.1629(2) 0.21162(15) 0.0392(5) Uani 1 1 d . . . . .
H16A H 0.379589 1.213958 0.203353 0.059 Uiso 1 1 calc R U . . .
H16B H 0.271711 1.221918 0.206855 0.059 Uiso 1 1 calc R U . . .
H16C H 0.308793 1.094642 0.164375 0.059 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 Cl1 2.3195(5) . ?
Mn1 Cl2 2.3294(6) . ?
Mn1 N1 2.1472(14) . ?
Mn1 N4 2.1398(15) 3_666 ?
O1 C4 1.390(2) . ?
O1 C5 1.3901(19) . ?
N1 C1 1.415(2) . ?
N1 C7 1.328(2) . ?
N2 C7 1.362(2) . ?
N2 C8 1.462(2) . ?
N2 C9 1.459(2) . ?
N3 C7 1.353(2) . ?
N3 C10 1.457(2) . ?
N3 C11 1.461(2) . ?
N4 C2 1.418(2) . ?
N4 C12 1.316(2) . ?
N5 C12 1.369(2) . ?
N5 C13 1.462(3) . ?
N5 C14 1.449(2) . ?
N6 C12 1.354(2) . ?
N6 C15 1.458(2) . ?
N6 C16 1.461(3) . ?
C1 C2 1.410(2) 3_666 ?
C1 C6 1.399(2) . ?
C2 C3 1.395(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(2) . ?
C4 C5 1.388(2) 3_666 ?
C5 C6 1.378(2) . ?
C6 H6 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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
Cl1 Mn1 Cl2 119.67(2) . . ?
N1 Mn1 Cl1 115.74(4) . . ?
N1 Mn1 Cl2 112.31(4) . . ?
N4 Mn1 Cl1 112.79(4) 3_666 . ?
N4 Mn1 Cl2 110.91(5) 3_666 . ?
N4 Mn1 N1 78.05(6) 3_666 . ?
C4 O1 C5 115.08(13) . . ?
C1 N1 Mn1 107.21(11) . . ?
C7 N1 Mn1 130.54(12) . . ?
C7 N1 C1 121.94(14) . . ?
C7 N2 C8 121.40(16) . . ?
C7 N2 C9 119.75(16) . . ?
C9 N2 C8 114.82(15) . . ?
C7 N3 C10 121.76(15) . . ?
C7 N3 C11 123.14(15) . . ?
C10 N3 C11 115.01(15) . . ?
C2 N4 Mn1 106.66(11) . 3_666 ?
C12 N4 Mn1 132.17(12) . 3_666 ?
C12 N4 C2 120.67(15) . . ?
C12 N5 C13 120.21(17) . . ?
C12 N5 C14 122.06(16) . . ?
C14 N5 C13 116.37(17) . . ?
C12 N6 C15 121.20(16) . . ?
C12 N6 C16 121.38(16) . . ?
C15 N6 C16 115.31(16) . . ?
C2 C1 N1 117.18(14) 3_666 . ?
C6 C1 N1 123.58(16) . . ?
C6 C1 C2 118.88(16) . 3_666 ?
C1 C2 N4 116.91(15) 3_666 . ?
C3 C2 N4 123.02(16) . . ?
C3 C2 C1 119.83(15) . 3_666 ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.24(17) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 O1 117.32(16) . . ?
C3 C4 C5 120.07(16) . 3_666 ?
C5 C4 O1 122.60(15) 3_666 . ?
C4 C5 O1 122.32(15) 3_666 . ?
C6 C5 O1 117.11(15) . . ?
C6 C5 C4 120.52(15) . 3_666 ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.39(16) . . ?
C5 C6 H6 119.8 . . ?
N1 C7 N2 118.44(15) . . ?
N1 C7 N3 124.20(16) . . ?
N3 C7 N2 117.35(16) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 N5 124.82(16) . . ?
N4 C12 N6 119.94(16) . . ?
N6 C12 N5 115.23(16) . . ?
N5 C13 H13A 109.5 . . ?
N5 C13 H13B 109.5 . . ?
N5 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N5 C14 H14A 109.5 . . ?
N5 C14 H14B 109.5 . . ?
N5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N6 C15 H15A 109.5 . . ?
N6 C15 H15B 109.5 . . ?
N6 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N6 C16 H16A 109.5 . . ?
N6 C16 H16B 109.5 . . ?
N6 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 N1 C1 C2 23.69(17) . . . 3_666 ?
Mn1 N1 C1 C6 -149.26(14) . . . . ?
Mn1 N1 C7 N2 38.5(2) . . . . ?
Mn1 N1 C7 N3 -141.18(14) . . . . ?
Mn1 N4 C2 C1 29.23(17) 3_666 . . 3_666 ?
Mn1 N4 C2 C3 -145.12(14) 3_666 . . . ?
Mn1 N4 C12 N5 -145.46(15) 3_666 . . . ?
Mn1 N4 C12 N6 32.7(3) 3_666 . . . ?
O1 C5 C6 C1 -179.20(15) . . . . ?
N1 C1 C6 C5 172.26(16) . . . . ?
N4 C2 C3 C4 176.59(16) . . . . ?
C1 N1 C7 N2 -148.83(16) . . . . ?
C1 N1 C7 N3 31.5(3) . . . . ?
C1 C2 C3 C4 2.4(3) 3_666 . . . ?
C2 N4 C12 N5 25.3(3) . . . . ?
C2 N4 C12 N6 -156.47(16) . . . . ?
C2 C1 C6 C5 -0.6(3) 3_666 . . . ?
C2 C3 C4 O1 -179.24(15) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . 3_666 ?
C4 O1 C5 C4 -0.3(3) . . . 3_666 ?
C4 O1 C5 C6 177.27(15) . . . . ?
C4 C5 C6 C1 -1.6(3) 3_666 . . . ?
C5 O1 C4 C3 179.29(15) . . . . ?
C5 O1 C4 C5 0.3(3) . . . 3_666 ?
C7 N1 C1 C2 -150.52(16) . . . 3_666 ?
C7 N1 C1 C6 36.5(2) . . . . ?
C8 N2 C7 N1 -136.91(17) . . . . ?
C8 N2 C7 N3 42.8(2) . . . . ?
C9 N2 C7 N1 19.4(2) . . . . ?
C9 N2 C7 N3 -160.98(16) . . . . ?
C10 N3 C7 N1 27.5(3) . . . . ?
C10 N3 C7 N2 -152.17(17) . . . . ?
C11 N3 C7 N1 -148.77(18) . . . . ?
C11 N3 C7 N2 31.6(2) . . . . ?
C12 N4 C2 C1 -143.67(17) . . . 3_666 ?
C12 N4 C2 C3 42.0(2) . . . . ?
C13 N5 C12 N4 -134.3(2) . . . . ?
C13 N5 C12 N6 47.4(2) . . . . ?
C14 N5 C12 N4 31.9(3) . . . . ?
C14 N5 C12 N6 -146.34(18) . . . . ?
C15 N6 C12 N4 21.7(3) . . . . ?
C15 N6 C12 N5 -159.93(18) . . . . ?
C16 N6 C12 N4 -141.0(2) . . . . ?
C16 N6 C12 N5 37.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_ls301_0m
_database_code_depnum_ccdc_archive 'CCDC 2079626'
loop_
_audit_author_name
_audit_author_address
'Elisabeth Kaifer'
;Institute of Inorganic Chemistry 
Germany
;
_audit_update_record             
;
2021-04-23 deposited with the CCDC.	2021-06-09 downloaded from the CCDC.
;
_audit_creation_date             2020-11-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H50 Cl4 Fe2 N12, 2(C H2 Cl2)'
_chemical_formula_sum            'C28 H54 Cl8 Fe2 N12'
_chemical_formula_weight         954.13
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.8239(7)
_cell_length_b                   13.4918(7)
_cell_length_c                   14.9161(9)
_cell_angle_alpha                90
_cell_angle_beta                 95.205(2)
_cell_angle_gamma                90
_cell_volume                     2169.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      33.06
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.641
_shelx_estimated_absorpt_T_min   0.609
_exptl_absorpt_coefficient_mu    1.198
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0978 before and 0.0719 after correction.
The Ratio of minimum to maximum transmission is 0.8959.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             988
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 -2.00 -2.00 0.1940
0.00 2.00 1.00 0.2450
0.00 -2.00 -1.00 0.1810
2.00 1.00 -1.00 0.2000
0.00 1.00 1.00 0.2300
0.00 -1.00 -1.00 0.1820
-2.00 -1.00 2.00 0.1730
1.00 0.00 -2.00 0.1980
1.00 1.00 -1.00 0.2110
-1.00 -1.00 2.00 0.1550
0.00 1.00 2.00 0.2190
0.00 -1.00 -2.00 0.1890
1.00 1.00 -2.00 0.2110
-1.00 -2.00 2.00 0.1510
1.00 2.00 -2.00 0.2010
0.00 0.00 1.00 0.1720
0.00 -1.00 2.00 0.1300
0.00 1.00 -2.00 0.1920
0.00 1.00 -1.00 0.1830
1.00 -1.00 2.00 0.1550
0.00 -1.00 0.00 0.1730
-1.00 1.00 -2.00 0.2030
-1.00 2.00 -2.00 0.2090
0.00 1.00 0.00 0.2530
2.00 -1.00 2.00 0.1650
-1.00 1.00 -1.00 0.2360
2.00 0.00 1.00 0.1570
-2.00 0.00 -1.00 0.2000
1.00 0.00 0.00 0.1730
2.00 -1.00 -2.00 0.1920

_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.415
_exptl_crystal_size_min          0.408
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            69828
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.998
_diffrn_reflns_theta_min         1.889
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon III detector'
_diffrn_detector_type            'CPAD detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6267
_reflns_number_total             6897
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 v2018.7-2 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         6897
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0228
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0205P)²+0.8627P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0560
_refine_ls_wR_factor_ref         0.0579
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.75724(2) 0.54692(2) 0.28023(2) 0.01144(4) Uani 1 1 d . . . . .
Cl1 Cl 0.57267(2) 0.61808(2) 0.30274(2) 0.02546(6) Uani 1 1 d . . . . .
Cl2 Cl 0.77805(3) 0.50909(2) 0.13391(2) 0.02291(6) Uani 1 1 d . . . . .
N1 N 0.90027(8) 0.61837(6) 0.35538(5) 0.01184(14) Uani 1 1 d . . . . .
N2 N 0.89317(8) 0.77313(6) 0.42990(5) 0.01427(15) Uani 1 1 d . . . . .
N3 N 0.94000(8) 0.76395(6) 0.28107(5) 0.01518(16) Uani 1 1 d . . . . .
N4 N 0.78853(7) 0.44595(6) 0.38553(5) 0.01165(14) Uani 1 1 d . . . . .
N5 N 0.62778(8) 0.33388(6) 0.35467(6) 0.01453(15) Uani 1 1 d . . . . .
N6 N 0.67251(8) 0.38347(6) 0.50192(6) 0.01552(16) Uani 1 1 d . . . . .
C1 C 0.94910(9) 0.56285(7) 0.43100(6) 0.01140(16) Uani 1 1 d . . . . .
C2 C 0.89358(9) 0.47048(7) 0.44514(6) 0.01110(16) Uani 1 1 d . . . . .
C3 C 0.94627(9) 0.40849(7) 0.51321(6) 0.01214(16) Uani 1 1 d . . . . .
H3 H 0.910166 0.345409 0.521790 0.015 Uiso 1 1 calc R U . . .
C4 C 0.91179(9) 0.71710(7) 0.35684(6) 0.01216(16) Uani 1 1 d . . . . .
C5 C 0.81461(10) 0.73581(8) 0.49688(7) 0.01788(19) Uani 1 1 d . . . . .
H5A H 0.748262 0.694836 0.467143 0.027 Uiso 1 1 calc R U . . .
H5B H 0.778150 0.791735 0.527098 0.027 Uiso 1 1 calc R U . . .
H5C H 0.864660 0.695809 0.541399 0.027 Uiso 1 1 calc R U . . .
C6 C 0.96772(11) 0.86046(8) 0.45563(7) 0.0220(2) Uani 1 1 d . . . . .
H6A H 1.015121 0.848591 0.513780 0.033 Uiso 1 1 calc R U . . .
H6B H 0.913078 0.917740 0.460576 0.033 Uiso 1 1 calc R U . . .
H6C H 1.025021 0.873688 0.409816 0.033 Uiso 1 1 calc R U . . .
C7 C 0.89262(12) 0.86226(8) 0.25553(7) 0.0243(2) Uani 1 1 d . . . . .
H7A H 0.837876 0.885468 0.299996 0.036 Uiso 1 1 calc R U . . .
H7B H 0.846003 0.858869 0.196139 0.036 Uiso 1 1 calc R U . . .
H7C H 0.962186 0.908415 0.253316 0.036 Uiso 1 1 calc R U . . .
C8 C 0.99741(10) 0.70882(8) 0.21176(7) 0.01841(19) Uani 1 1 d . . . . .
H8A H 1.052246 0.657744 0.240102 0.028 Uiso 1 1 calc R U . . .
H8B H 1.045834 0.754263 0.177489 0.028 Uiso 1 1 calc R U . . .
H8C H 0.932764 0.677403 0.171087 0.028 Uiso 1 1 calc R U . . .
C9 C 0.69980(9) 0.38897(7) 0.41431(6) 0.01243(16) Uani 1 1 d . . . . .
C10 C 0.66524(10) 0.31133(8) 0.26557(7) 0.01762(19) Uani 1 1 d . . . . .
H10A H 0.629936 0.360738 0.222395 0.026 Uiso 1 1 calc R U . . .
H10B H 0.635045 0.245290 0.247079 0.026 Uiso 1 1 calc R U . . .
H10C H 0.755944 0.312792 0.267271 0.026 Uiso 1 1 calc R U . . .
C11 C 0.49779(10) 0.31303(9) 0.36637(8) 0.0232(2) Uani 1 1 d . . . . .
H11A H 0.475288 0.344490 0.421835 0.035 Uiso 1 1 calc R U . . .
H11B H 0.485628 0.241233 0.370247 0.035 Uiso 1 1 calc R U . . .
H11C H 0.445240 0.339386 0.314890 0.035 Uiso 1 1 calc R U . . .
C12 C 0.65178(12) 0.28845(8) 0.54468(7) 0.0227(2) Uani 1 1 d . . . . .
H12A H 0.652532 0.235358 0.499895 0.034 Uiso 1 1 calc R U . . .
H12B H 0.571224 0.289418 0.569825 0.034 Uiso 1 1 calc R U . . .
H12C H 0.717635 0.276730 0.593046 0.034 Uiso 1 1 calc R U . . .
C13 C 0.68697(11) 0.46800(8) 0.56233(8) 0.0217(2) Uani 1 1 d . . . . .
H13A H 0.762476 0.459788 0.603141 0.032 Uiso 1 1 calc R U . . .
H13B H 0.614961 0.472397 0.597498 0.032 Uiso 1 1 calc R U . . .
H13C H 0.693234 0.528811 0.527103 0.032 Uiso 1 1 calc R U . . .
Cl3 Cl 0.59711(3) 0.89813(2) 0.39509(2) 0.02932(7) Uani 1 1 d . . . . .
Cl4 Cl 0.73800(3) 1.07871(2) 0.36887(2) 0.03022(7) Uani 1 1 d . . . . .
C14 C 0.60348(11) 1.02774(9) 0.40974(9) 0.0258(2) Uani 1 1 d . . . . .
H14A H 0.602959 1.043516 0.474527 0.031 Uiso 1 1 calc R U . . .
H14B H 0.528993 1.058211 0.377496 0.031 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
Fe1 Cl1 2.2688(3) . ?
Fe1 Cl2 2.2724(3) . ?
Fe1 N1 2.0658(8) . ?
Fe1 N4 2.0835(8) . ?
N1 C1 1.4159(11) . ?
N1 C4 1.3378(12) . ?
N2 C4 1.3563(12) . ?
N2 C5 1.4591(13) . ?
N2 C6 1.4597(13) . ?
N3 C4 1.3537(12) . ?
N3 C7 1.4600(13) . ?
N3 C8 1.4577(13) . ?
N4 C2 1.4177(12) . ?
N4 C9 1.3313(12) . ?
N5 C9 1.3512(12) . ?
N5 C10 1.4564(13) . ?
N5 C11 1.4607(13) . ?
N6 C9 1.3677(12) . ?
N6 C12 1.4583(13) . ?
N6 C13 1.4531(13) . ?
C1 C2 1.4077(13) . ?
C1 C3 1.3976(13) 3_766 ?
C2 C3 1.3966(12) . ?
C3 H3 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
Cl3 C14 1.7628(13) . ?
Cl4 C14 1.7680(13) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Fe1 Cl2 113.738(12) . . ?
N1 Fe1 Cl1 110.42(2) . . ?
N1 Fe1 Cl2 119.43(2) . . ?
N1 Fe1 N4 80.42(3) . . ?
N4 Fe1 Cl1 104.49(2) . . ?
N4 Fe1 Cl2 123.62(2) . . ?
C1 N1 Fe1 113.12(6) . . ?
C4 N1 Fe1 122.52(6) . . ?
C4 N1 C1 119.10(8) . . ?
C4 N2 C5 119.75(8) . . ?
C4 N2 C6 122.84(9) . . ?
C5 N2 C6 116.17(8) . . ?
C4 N3 C7 122.79(9) . . ?
C4 N3 C8 119.79(8) . . ?
C8 N3 C7 116.15(8) . . ?
C2 N4 Fe1 112.73(6) . . ?
C9 N4 Fe1 123.23(6) . . ?
C9 N4 C2 119.57(8) . . ?
C9 N5 C10 121.60(8) . . ?
C9 N5 C11 122.12(9) . . ?
C10 N5 C11 114.82(8) . . ?
C9 N6 C12 121.38(8) . . ?
C9 N6 C13 121.97(9) . . ?
C13 N6 C12 115.52(8) . . ?
C2 C1 N1 117.01(8) . . ?
C3 C1 N1 123.49(8) 3_766 . ?
C3 C1 C2 119.31(8) 3_766 . ?
C1 C2 N4 116.22(8) . . ?
C3 C2 N4 124.58(8) . . ?
C3 C2 C1 119.17(8) . . ?
C1 C3 H3 119.2 3_766 . ?
C2 C3 C1 121.50(8) . 3_766 ?
C2 C3 H3 119.2 . . ?
N1 C4 N2 123.20(8) . . ?
N1 C4 N3 118.63(8) . . ?
N3 C4 N2 118.15(9) . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 N5 119.69(8) . . ?
N4 C9 N6 124.34(9) . . ?
N5 C9 N6 115.94(9) . . ?
N5 C10 H10A 109.5 . . ?
N5 C10 H10B 109.5 . . ?
N5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 H11A 109.5 . . ?
N5 C11 H11B 109.5 . . ?
N5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N6 C12 H12A 109.5 . . ?
N6 C12 H12B 109.5 . . ?
N6 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N6 C13 H13A 109.5 . . ?
N6 C13 H13B 109.5 . . ?
N6 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Cl3 C14 Cl4 111.55(7) . . ?
Cl3 C14 H14A 109.3 . . ?
Cl3 C14 H14B 109.3 . . ?
Cl4 C14 H14A 109.3 . . ?
Cl4 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 -1.22(10) . . . . ?
Fe1 N1 C1 C3 173.67(7) . . . 3_766 ?
Fe1 N1 C4 N2 110.15(9) . . . . ?
Fe1 N1 C4 N3 -67.93(11) . . . . ?
Fe1 N4 C2 C1 7.64(10) . . . . ?
Fe1 N4 C2 C3 -170.07(7) . . . . ?
Fe1 N4 C9 N5 51.47(12) . . . . ?
Fe1 N4 C9 N6 -126.64(9) . . . . ?
N1 C1 C2 N4 -4.33(12) . . . . ?
N1 C1 C2 C3 173.51(8) . . . . ?
N4 C2 C3 C1 179.29(9) . . . 3_766 ?
C1 N1 C4 N2 -42.44(14) . . . . ?
C1 N1 C4 N3 139.48(9) . . . . ?
C1 C2 C3 C1 1.64(15) . . . 3_766 ?
C2 N4 C9 N5 -153.98(9) . . . . ?
C2 N4 C9 N6 27.91(14) . . . . ?
C3 C1 C2 N4 -179.45(8) 3_766 . . . ?
C3 C1 C2 C3 -1.61(15) 3_766 . . . ?
C4 N1 C1 C2 153.81(9) . . . . ?
C4 N1 C1 C3 -31.30(14) . . . 3_766 ?
C5 N2 C4 N1 -24.06(14) . . . . ?
C5 N2 C4 N3 154.04(9) . . . . ?
C6 N2 C4 N1 142.74(10) . . . . ?
C6 N2 C4 N3 -39.17(14) . . . . ?
C7 N3 C4 N1 145.86(10) . . . . ?
C7 N3 C4 N2 -32.32(14) . . . . ?
C8 N3 C4 N1 -20.74(14) . . . . ?
C8 N3 C4 N2 161.08(9) . . . . ?
C9 N4 C2 C1 -149.42(9) . . . . ?
C9 N4 C2 C3 32.87(14) . . . . ?
C10 N5 C9 N4 18.46(14) . . . . ?
C10 N5 C9 N6 -163.28(9) . . . . ?
C11 N5 C9 N4 -147.02(10) . . . . ?
C11 N5 C9 N6 31.25(14) . . . . ?
C12 N6 C9 N4 -135.07(11) . . . . ?
C12 N6 C9 N5 46.75(13) . . . . ?
C13 N6 C9 N4 32.28(15) . . . . ?
C13 N6 C9 N5 -145.89(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2019_ls146_1
_database_code_depnum_ccdc_archive 'CCDC 2079634'
loop_
_audit_author_name
_audit_author_address
'Elisabeth Kaifer'
;Institute of Inorganic Chemistry 
Germany
;
_audit_update_record             
;
2021-04-23 deposited with the CCDC.	2021-06-09 downloaded from the CCDC.
;
_audit_creation_date             2021-04-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H44 N12 O2'
_chemical_formula_sum            'C32 H44 N12 O2'
_chemical_formula_weight         628.79
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.7374(11)
_cell_length_b                   13.3856(17)
_cell_length_c                   15.6864(18)
_cell_angle_alpha                90
_cell_angle_beta                 97.574(5)
_cell_angle_gamma                90
_cell_volume                     1610.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8990
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.62
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5903
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1050 before and 0.0647 after correction. The Ratio of minimum to maximum transmission is 0.7912. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.046
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0918
_diffrn_reflns_av_unetI/netI     0.0986
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20467
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.498
_diffrn_reflns_theta_min         2.007
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker PhotonIII detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CPAD detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms 3.0'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2490
_reflns_number_total             4080
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX3 v2018.7-2 (Bruker AX'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         4080
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0577
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0457P)²+0.2075P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1457
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8a,H8b), C9(H9a,H9b), C13(H13a,H13b), C14(H14a,H14b)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6)
2.c Idealised Me refined as rotating group:
 C10(H10a,H10b,H10c), C11(H11a,H11b,H11c), C15(H15a,H15b,H15c), C16(H16a,H16b,
 H16c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.34178(16) 0.55715(9) 0.48070(9) 0.0248(3) Uani 1 1 d . . . . .
N1 N 0.6211(2) 0.84316(12) 0.61439(10) 0.0231(4) Uani 1 1 d . . . . .
N2 N 0.6435(2) 0.99172(12) 0.69031(11) 0.0261(4) Uani 1 1 d . . . . .
N3 N 0.6876(2) 0.85305(13) 0.76994(10) 0.0260(4) Uani 1 1 d . . . . .
N4 N 0.06685(19) 0.28234(12) 0.32446(10) 0.0242(4) Uani 1 1 d . . . . .
N5 N -0.0210(2) 0.14723(12) 0.41201(11) 0.0267(4) Uani 1 1 d . . . . .
N6 N -0.1475(2) 0.16618(13) 0.27613(11) 0.0270(4) Uani 1 1 d . . . . .
C1 C 0.6335(2) 0.74064(14) 0.59990(12) 0.0212(4) Uani 1 1 d . . . . .
C2 C 0.2123(2) 0.31680(14) 0.37937(12) 0.0215(4) Uani 1 1 d . . . . .
C3 C 0.2120(2) 0.41601(14) 0.40679(12) 0.0224(4) Uani 1 1 d . . . . .
H3 H 0.109580 0.454935 0.392560 0.027 Uiso 1 1 calc R . . . .
C4 C 0.3556(2) 0.45918(14) 0.45383(12) 0.0203(4) Uani 1 1 d . . . . .
C5 C 0.4932(2) 0.59652(14) 0.52626(12) 0.0201(4) Uani 1 1 d . . . . .
C6 C 0.4892(2) 0.69472(14) 0.55197(12) 0.0213(4) Uani 1 1 d . . . . .
H6 H 0.385797 0.732492 0.536815 0.026 Uiso 1 1 calc R . . . .
C7 C 0.6511(2) 0.88826(15) 0.68697(13) 0.0223(4) Uani 1 1 d . . . . .
C8 C 0.7160(3) 1.02571(17) 0.77606(14) 0.0337(5) Uani 1 1 d . . . . .
H8A H 0.654752 1.085840 0.793386 0.040 Uiso 1 1 calc R . . . .
H8B H 0.842194 1.040123 0.779461 0.040 Uiso 1 1 calc R . . . .
C9 C 0.6823(3) 0.93639(17) 0.82999(14) 0.0348(5) Uani 1 1 d . . . . .
H9A H 0.773745 0.929467 0.880091 0.042 Uiso 1 1 calc R . . . .
H9B H 0.567008 0.941151 0.850552 0.042 Uiso 1 1 calc R . . . .
C10 C 0.6729(3) 1.05013(16) 0.61624(15) 0.0373(6) Uani 1 1 d . . . . .
H10A H 0.797643 1.050261 0.610746 0.056 Uiso 1 1 calc GR . . . .
H10B H 0.633459 1.118850 0.623264 0.056 Uiso 1 1 calc GR . . . .
H10C H 0.607681 1.020948 0.564404 0.056 Uiso 1 1 calc GR . . . .
C11 C 0.6246(3) 0.75686(16) 0.79468(13) 0.0331(5) Uani 1 1 d . . . . .
H11A H 0.500516 0.750416 0.772754 0.050 Uiso 1 1 calc GR . . . .
H11B H 0.640432 0.751458 0.857528 0.050 Uiso 1 1 calc GR . . . .
H11C H 0.690167 0.703594 0.770492 0.050 Uiso 1 1 calc GR . . . .
C12 C -0.0226(2) 0.20423(15) 0.33900(13) 0.0230(4) Uani 1 1 d . . . . .
C13 C -0.1673(3) 0.07674(16) 0.39912(15) 0.0324(5) Uani 1 1 d . . . . .
H13A H -0.271876 0.104040 0.421017 0.039 Uiso 1 1 calc R . . . .
H13B H -0.136242 0.011801 0.427262 0.039 Uiso 1 1 calc R . . . .
C14 C -0.1950(3) 0.06697(16) 0.30253(15) 0.0327(5) Uani 1 1 d . . . . .
H14A H -0.118328 0.015128 0.282608 0.039 Uiso 1 1 calc R . . . .
H14B H -0.317980 0.051121 0.280906 0.039 Uiso 1 1 calc R . . . .
C15 C 0.0261(3) 0.19079(17) 0.49686(14) 0.0352(5) Uani 1 1 d . . . . .
H15A H 0.153008 0.198490 0.508277 0.053 Uiso 1 1 calc GR . . . .
H15B H -0.013474 0.146883 0.540380 0.053 Uiso 1 1 calc GR . . . .
H15C H -0.029493 0.256356 0.499085 0.053 Uiso 1 1 calc GR . . . .
C16 C -0.1333(3) 0.18454(17) 0.18643(14) 0.0338(5) Uani 1 1 d . . . . .
H16A H -0.102837 0.254731 0.178719 0.051 Uiso 1 1 calc GR . . . .
H16B H -0.244977 0.169754 0.151597 0.051 Uiso 1 1 calc GR . . . .
H16C H -0.042330 0.141568 0.168230 0.051 Uiso 1 1 calc GR . . . .


_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
O1 C4 1.386(2) . ?
O1 C5 1.393(2) . ?
N1 C1 1.396(2) . ?
N1 C7 1.282(2) . ?
N2 C7 1.387(3) . ?
N2 C8 1.460(3) . ?
N2 C10 1.443(3) . ?
N3 C7 1.378(3) . ?
N3 C9 1.464(3) . ?
N3 C11 1.448(3) . ?
N4 C2 1.402(2) . ?
N4 C12 1.291(2) . ?
N5 C12 1.375(3) . ?
N5 C13 1.467(2) . ?
N5 C15 1.455(3) . ?
N6 C12 1.384(2) . ?
N6 C14 1.453(3) . ?
N6 C16 1.447(3) . ?
C1 C2 1.420(3) 3_666 ?
C1 C6 1.403(3) . ?
C2 C3 1.396(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(3) . ?
C4 C5 1.388(3) 3_666 ?
C5 C6 1.376(3) . ?
C6 H6 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.507(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.508(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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
C4 O1 C5 114.88(14) . . ?
C7 N1 C1 126.79(18) . . ?
C7 N2 C8 109.44(17) . . ?
C7 N2 C10 119.89(16) . . ?
C10 N2 C8 119.39(18) . . ?
C7 N3 C9 109.10(17) . . ?
C7 N3 C11 121.52(17) . . ?
C11 N3 C9 117.79(16) . . ?
C12 N4 C2 124.30(17) . . ?
C12 N5 C13 108.67(17) . . ?
C12 N5 C15 120.89(17) . . ?
C15 N5 C13 118.66(16) . . ?
C12 N6 C14 108.21(17) . . ?
C12 N6 C16 119.66(16) . . ?
C16 N6 C14 119.15(17) . . ?
N1 C1 C2 124.64(17) . 3_666 ?
N1 C1 C6 116.81(17) . . ?
C6 C1 C2 118.06(17) . 3_666 ?
N4 C2 C1 122.99(16) . 3_666 ?
C3 C2 N4 117.92(17) . . ?
C3 C2 C1 118.69(17) . 3_666 ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 122.01(18) . . ?
C4 C3 H3 119.0 . . ?
O1 C4 C5 122.43(17) . 3_666 ?
C3 C4 O1 118.09(16) . . ?
C3 C4 C5 119.47(17) . 3_666 ?
C4 C5 O1 122.64(17) 3_666 . ?
C6 C5 O1 117.51(16) . . ?
C6 C5 C4 119.85(17) . 3_666 ?
C1 C6 H6 119.0 . . ?
C5 C6 C1 121.91(17) . . ?
C5 C6 H6 119.0 . . ?
N1 C7 N2 119.99(18) . . ?
N1 C7 N3 131.91(18) . . ?
N3 C7 N2 108.07(16) . . ?
N2 C8 H8A 111.5 . . ?
N2 C8 H8B 111.5 . . ?
N2 C8 C9 101.31(17) . . ?
H8A C8 H8B 109.3 . . ?
C9 C8 H8A 111.5 . . ?
C9 C8 H8B 111.5 . . ?
N3 C9 C8 102.82(16) . . ?
N3 C9 H9A 111.2 . . ?
N3 C9 H9B 111.2 . . ?
C8 C9 H9A 111.2 . . ?
C8 C9 H9B 111.2 . . ?
H9A C9 H9B 109.1 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 N5 130.60(19) . . ?
N4 C12 N6 120.84(18) . . ?
N5 C12 N6 108.55(16) . . ?
N5 C13 H13A 111.5 . . ?
N5 C13 H13B 111.5 . . ?
N5 C13 C14 101.51(16) . . ?
H13A C13 H13B 109.3 . . ?
C14 C13 H13A 111.5 . . ?
C14 C13 H13B 111.5 . . ?
N6 C14 C13 101.49(16) . . ?
N6 C14 H14A 111.5 . . ?
N6 C14 H14B 111.5 . . ?
C13 C14 H14A 111.5 . . ?
C13 C14 H14B 111.5 . . ?
H14A C14 H14B 109.3 . . ?
N5 C15 H15A 109.5 . . ?
N5 C15 H15B 109.5 . . ?
N5 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N6 C16 H16A 109.5 . . ?
N6 C16 H16B 109.5 . . ?
N6 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_lsch01_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2079633'
loop_
_audit_author_name
_audit_author_address
'Elisabeth Kaifer'
;Institute of Inorganic Chemistry 
Germany
;
_audit_update_record             
;
2021-04-23 deposited with the CCDC.	2021-06-09 downloaded from the CCDC.
;
_audit_creation_date             2020-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H44 Br4 Cu2 N12 O2, 4(C H2 Cl2)'
_chemical_formula_sum            'C36 H52 Br4 Cl8 Cu2 N12 O2'
_chemical_formula_weight         1415.21
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8593(9)
_cell_length_b                   11.7388(10)
_cell_length_c                   12.3720(11)
_cell_angle_alpha                70.057(3)
_cell_angle_beta                 78.366(4)
_cell_angle_gamma                85.877(3)
_cell_volume                     1318.4(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.45
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.671
_shelx_estimated_absorpt_T_min   0.256
_exptl_absorpt_coefficient_mu    4.288
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.5213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1249 before and 0.0691 after correction. The Ratio of minimum to maximum transmission is 0.6985. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             702
_exptl_crystal_size_max          0.437
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.101
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            49178
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.094
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon III detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CPAD detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms 3.0'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4976
_reflns_number_total             6337
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2016)'
_computing_data_collection       'APEX3 v2018.7-2 (Bruker AX'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       0.0233(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         6337
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0667P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1165
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C13(H13A,H13B), C14(H14A,H14B), C17(H17A,H17B),
 C18(H18A,H18B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.25457(4) -0.14766(3) 0.90502(3) 0.01869(12) Uani 1 1 d . . . . .
Br2 Br 0.57571(4) 0.02199(3) 0.74208(3) 0.01879(12) Uani 1 1 d . . . . .
Cu1 Cu 0.33069(4) 0.04475(4) 0.76769(4) 0.01389(13) Uani 1 1 d . . . . .
O1 O 0.0884(3) 0.5789(2) 0.5225(2) 0.0149(5) Uani 1 1 d . . . . .
N1 N 0.1806(3) 0.0811(3) 0.6774(3) 0.0141(6) Uani 1 1 d . . . . .
N2 N -0.0365(3) -0.0247(3) 0.7608(3) 0.0166(7) Uani 1 1 d . . . . .
N3 N 0.1258(3) -0.0970(3) 0.6510(3) 0.0179(7) Uani 1 1 d . . . . .
N4 N 0.3160(3) 0.2197(3) 0.7447(3) 0.0136(6) Uani 1 1 d . . . . .
N5 N 0.5194(3) 0.3457(3) 0.6532(3) 0.0140(6) Uani 1 1 d . . . . .
N6 N 0.4722(3) 0.2597(3) 0.8454(3) 0.0157(7) Uani 1 1 d . . . . .
C1 C 0.1400(4) 0.2025(3) 0.6448(3) 0.0124(7) Uani 1 1 d . . . . .
C2 C 0.2258(4) 0.2800(3) 0.6686(3) 0.0130(7) Uani 1 1 d . . . . .
C3 C 0.2051(4) 0.4047(3) 0.6262(3) 0.0143(7) Uani 1 1 d . . . . .
H3 H 0.262546 0.457083 0.641180 0.017 Uiso 1 1 calc R . . . .
C4 C 0.1021(4) 0.4535(3) 0.5624(3) 0.0130(7) Uani 1 1 d . . . . .
C5 C 0.0166(4) 0.3773(3) 0.5413(3) 0.0131(7) Uani 1 1 d . . . . .
C6 C 0.0344(4) 0.2532(3) 0.5834(3) 0.0140(7) Uani 1 1 d . . . . .
H6 H -0.025983 0.201809 0.570210 0.017 Uiso 1 1 calc R . . . .
C7 C 0.0912(4) -0.0082(3) 0.6954(3) 0.0142(7) Uani 1 1 d . . . . .
C8 C -0.0901(4) -0.1433(4) 0.7738(4) 0.0243(9) Uani 1 1 d . . . . .
H8A H -0.175572 -0.133938 0.741006 0.029 Uiso 1 1 calc R . . . .
H8B H -0.110264 -0.195169 0.857147 0.029 Uiso 1 1 calc R . . . .
C9 C 0.0262(5) -0.1965(4) 0.7049(4) 0.0272(10) Uani 1 1 d . . . . .
H9A H 0.067284 -0.268503 0.757191 0.033 Uiso 1 1 calc R . . . .
H9B H -0.006811 -0.219478 0.644797 0.033 Uiso 1 1 calc R . . . .
C10 C -0.0899(4) 0.0337(4) 0.8476(4) 0.0222(9) Uani 1 1 d . . . . .
H10A H -0.081109 -0.021843 0.925642 0.033 Uiso 1 1 calc GR . . . .
H10B H -0.187619 0.054790 0.845937 0.033 Uiso 1 1 calc GR . . . .
H10C H -0.036821 0.107499 0.829750 0.033 Uiso 1 1 calc GR . . . .
C11 C 0.2568(5) -0.1093(4) 0.5778(4) 0.0306(10) Uani 1 1 d . . . . .
H11A H 0.307665 -0.032772 0.549061 0.046 Uiso 1 1 calc GR . . . .
H11B H 0.239748 -0.129626 0.511145 0.046 Uiso 1 1 calc GR . . . .
H11C H 0.311680 -0.173940 0.623618 0.046 Uiso 1 1 calc GR . . . .
C12 C 0.4300(4) 0.2756(3) 0.7456(3) 0.0123(7) Uani 1 1 d . . . . .
C13 C 0.6429(4) 0.3686(4) 0.6917(3) 0.0210(9) Uani 1 1 d . . . . .
H13A H 0.660793 0.456619 0.666593 0.025 Uiso 1 1 calc R . . . .
H13B H 0.725425 0.328687 0.659706 0.025 Uiso 1 1 calc R . . . .
C14 C 0.6082(4) 0.3145(4) 0.8240(3) 0.0211(9) Uani 1 1 d . . . . .
H14A H 0.677417 0.252732 0.854326 0.025 Uiso 1 1 calc R . . . .
H14B H 0.603356 0.377949 0.860693 0.025 Uiso 1 1 calc R . . . .
C15 C 0.5294(4) 0.3402(3) 0.5365(3) 0.0181(8) Uani 1 1 d . . . . .
H15A H 0.488663 0.264297 0.541824 0.027 Uiso 1 1 calc GR . . . .
H15B H 0.626934 0.343688 0.498165 0.027 Uiso 1 1 calc GR . . . .
H15C H 0.479263 0.408969 0.490694 0.027 Uiso 1 1 calc GR . . . .
C16 C 0.4029(4) 0.1883(4) 0.9606(3) 0.0260(10) Uani 1 1 d . . . . .
H16A H 0.311412 0.164415 0.956359 0.039 Uiso 1 1 calc GR . . . .
H16B H 0.392167 0.236375 1.012894 0.039 Uiso 1 1 calc GR . . . .
H16C H 0.457907 0.115639 0.991008 0.039 Uiso 1 1 calc GR . . . .
Cl1 Cl -0.11702(12) 0.50421(11) 0.80213(11) 0.0359(3) Uani 1 1 d . . . . .
Cl2 Cl 0.13011(13) 0.43771(13) 0.90772(11) 0.0425(3) Uani 1 1 d . . . . .
C17 C -0.0238(5) 0.3852(5) 0.8861(5) 0.0408(13) Uani 1 1 d . . . . .
H17A H 0.000600 0.324459 0.846101 0.049 Uiso 1 1 calc R . . . .
H17B H -0.083003 0.345041 0.963160 0.049 Uiso 1 1 calc R . . . .
Cl3 Cl 0.42563(14) 0.59583(11) 0.78396(13) 0.0424(3) Uani 1 1 d . . . . .
Cl4 Cl 0.67723(12) 0.72620(11) 0.64227(10) 0.0336(3) Uani 1 1 d . . . . .
C18 C 0.5578(5) 0.6948(4) 0.7752(4) 0.0333(11) Uani 1 1 d . . . . .
H18A H 0.515488 0.771597 0.782416 0.040 Uiso 1 1 calc R . . . .
H18B H 0.607040 0.657495 0.841209 0.040 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Cu1 2.3797(6) . ?
Br2 Cu1 2.3798(6) . ?
Cu1 N1 1.967(3) . ?
Cu1 N4 1.973(3) . ?
O1 C4 1.390(4) . ?
O1 C5 1.391(4) 2_566 ?
N1 C1 1.395(4) . ?
N1 C7 1.348(5) . ?
N2 C7 1.341(5) . ?
N2 C8 1.471(5) . ?
N2 C10 1.457(5) . ?
N3 C7 1.330(5) . ?
N3 C9 1.463(5) . ?
N3 C11 1.450(5) . ?
N4 C2 1.404(4) . ?
N4 C12 1.345(4) . ?
N5 C12 1.348(5) . ?
N5 C13 1.467(5) . ?
N5 C15 1.450(5) . ?
N6 C12 1.331(5) . ?
N6 C14 1.465(5) . ?
N6 C16 1.441(5) . ?
C1 C2 1.423(5) . ?
C1 C6 1.391(5) . ?
C2 C3 1.392(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(5) . ?
C4 C5 1.392(5) . ?
C5 C6 1.381(5) . ?
C6 H6 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.515(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.514(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
Cl1 C17 1.756(5) . ?
Cl2 C17 1.779(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
Cl3 C18 1.770(5) . ?
Cl4 C18 1.759(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Cu1 Br2 101.83(2) . . ?
N1 Cu1 Br1 99.38(9) . . ?
N1 Cu1 Br2 140.77(10) . . ?
N1 Cu1 N4 82.92(12) . . ?
N4 Cu1 Br1 141.95(9) . . ?
N4 Cu1 Br2 99.48(9) . . ?
C4 O1 C5 114.9(3) . 2_566 ?
C1 N1 Cu1 113.5(2) . . ?
C7 N1 Cu1 118.3(2) . . ?
C7 N1 C1 121.6(3) . . ?
C7 N2 C8 110.1(3) . . ?
C7 N2 C10 124.4(3) . . ?
C10 N2 C8 120.3(3) . . ?
C7 N3 C9 111.0(3) . . ?
C7 N3 C11 125.9(3) . . ?
C11 N3 C9 121.9(3) . . ?
C2 N4 Cu1 112.6(2) . . ?
C12 N4 Cu1 117.4(2) . . ?
C12 N4 C2 120.3(3) . . ?
C12 N5 C13 109.9(3) . . ?
C12 N5 C15 121.7(3) . . ?
C15 N5 C13 120.4(3) . . ?
C12 N6 C14 111.4(3) . . ?
C12 N6 C16 125.8(3) . . ?
C16 N6 C14 122.5(3) . . ?
N1 C1 C2 114.6(3) . . ?
C6 C1 N1 126.0(3) . . ?
C6 C1 C2 119.1(3) . . ?
N4 C2 C1 114.7(3) . . ?
C3 C2 N4 125.9(3) . . ?
C3 C2 C1 119.1(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 H3 119.6 . . ?
O1 C4 C5 122.7(3) . . ?
C3 C4 O1 117.5(3) . . ?
C3 C4 C5 119.9(3) . . ?
O1 C5 C4 122.4(3) 2_566 . ?
C6 C5 O1 117.3(3) . 2_566 ?
C6 C5 C4 120.3(3) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.7(3) . . ?
C5 C6 H6 119.6 . . ?
N2 C7 N1 127.3(4) . . ?
N3 C7 N1 121.7(3) . . ?
N3 C7 N2 111.0(3) . . ?
N2 C8 H8A 111.0 . . ?
N2 C8 H8B 111.0 . . ?
N2 C8 C9 103.9(3) . . ?
H8A C8 H8B 109.0 . . ?
C9 C8 H8A 111.0 . . ?
C9 C8 H8B 111.0 . . ?
N3 C9 C8 103.0(3) . . ?
N3 C9 H9A 111.2 . . ?
N3 C9 H9B 111.2 . . ?
C8 C9 H9A 111.2 . . ?
C8 C9 H9B 111.2 . . ?
H9A C9 H9B 109.1 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 N5 128.0(3) . . ?
N6 C12 N4 120.9(3) . . ?
N6 C12 N5 111.0(3) . . ?
N5 C13 H13A 110.9 . . ?
N5 C13 H13B 110.9 . . ?
N5 C13 C14 104.2(3) . . ?
H13A C13 H13B 108.9 . . ?
C14 C13 H13A 110.9 . . ?
C14 C13 H13B 110.9 . . ?
N6 C14 C13 103.1(3) . . ?
N6 C14 H14A 111.2 . . ?
N6 C14 H14B 111.2 . . ?
C13 C14 H14A 111.2 . . ?
C13 C14 H14B 111.2 . . ?
H14A C14 H14B 109.1 . . ?
N5 C15 H15A 109.5 . . ?
N5 C15 H15B 109.5 . . ?
N5 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N6 C16 H16A 109.5 . . ?
N6 C16 H16B 109.5 . . ?
N6 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Cl1 C17 Cl2 111.8(3) . . ?
Cl1 C17 H17A 109.3 . . ?
Cl1 C17 H17B 109.3 . . ?
Cl2 C17 H17A 109.3 . . ?
Cl2 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
Cl3 C18 H18A 109.3 . . ?
Cl3 C18 H18B 109.3 . . ?
Cl4 C18 Cl3 111.7(3) . . ?
Cl4 C18 H18A 109.3 . . ?
Cl4 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2020_ls285_0m
_database_code_depnum_ccdc_archive 'CCDC 2079625'
loop_
_audit_author_name
_audit_author_address
'Elisabeth Kaifer'
;Institute of Inorganic Chemistry 
Germany
;
_audit_update_record             
;
2021-04-23 deposited with the CCDC.	2021-06-09 downloaded from the CCDC.
;
_audit_creation_date             2020-11-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H52 Cl4 Fe2 N12 O2'
_chemical_formula_sum            'C32 H52 Cl4 Fe2 N12 O2'
_chemical_formula_weight         890.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   13.1832(11)
_cell_length_b                   12.1023(9)
_cell_length_c                   14.4602(13)
_cell_angle_alpha                90
_cell_angle_beta                 92.807(4)
_cell_angle_gamma                90
_cell_volume                     2304.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9458
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.437
_cell_measurement_theta_min      2.196
_shelx_estimated_absorpt_T_max   0.923
_shelx_estimated_absorpt_T_min   0.782
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1327 before and 0.0661 after correction.
The Ratio of minimum to maximum transmission is 0.9294.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            109563
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_min         2.041
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon III detector'
_diffrn_detector_type            'CPAD detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5283
_reflns_number_total             6403
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX3 v2018.7-2 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.421
_refine_diff_density_min         -1.128
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         6403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0404
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0624P)²+1.2838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1175
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: N6(0.5) C10(0.5) H10A(0.5) H10B(0.5) H10C(0.5) C11(0.5) H11A(0.5)
 H11B(0.5) H11C(0.5) C15(0.5) H15A(0.5) H15B(0.5) H15C(0.5) C16(0.5) H16A(0.5)
 H16B(0.5) H16C(0.5) C10B(0.5) H10D(0.5) H10E(0.5) H10F(0.5) C11B(0.5)
 H11D(0.5) H11E(0.5) H11F(0.5) C15B(0.5) H15D(0.5) H15E(0.5) H15F(0.5)
 C16B(0.5) H16D(0.5) H16E(0.5) H16F(0.5) N6B(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5)
3.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C10B(H10D,H10E,H10F), C11B(H11D,H11E,H11F), C15B(H15D,H15E,H15F),
 C16B(H16D,H16E,H16F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.93684(3) 0.250000 0.12644(2) 0.01804(9) Uani 1 2 d S T P . .
Fe2 Fe 0.39130(3) 0.250000 0.79231(3) 0.03042(12) Uani 1 2 d S T P . .
Cl1 Cl 0.80927(5) 0.250000 0.01694(5) 0.03005(15) Uani 1 2 d S T P . .
Cl2 Cl 1.10129(5) 0.250000 0.09020(5) 0.02774(15) Uani 1 2 d S T P . .
Cl3 Cl 0.24402(6) 0.250000 0.70420(7) 0.0665(3) Uani 1 2 d S T P . .
Cl4 Cl 0.38895(7) 0.250000 0.94746(5) 0.0434(2) Uani 1 2 d S T P . .
O007 O 0.76719(9) 0.36809(9) 0.53272(8) 0.0170(2) Uani 1 1 d . . . . .
N1 N 0.91734(10) 0.36007(12) 0.23331(9) 0.0160(3) Uani 1 1 d . . . . .
N2 N 1.02178(11) 0.49505(12) 0.30874(10) 0.0208(3) Uani 1 1 d . . . . .
N3 N 0.94122(18) 0.53157(17) 0.16695(13) 0.0464(6) Uani 1 1 d . . . . .
N4 N 0.50073(11) 0.36095(14) 0.75126(10) 0.0213(3) Uani 1 1 d . . . . .
N5 N 0.60983(11) 0.49137(13) 0.82678(10) 0.0221(3) Uani 1 1 d . . . . .
N6 N 0.4487(2) 0.5497(3) 0.7714(3) 0.0259(7) Uani 0.5 1 d . . P A 1
C1 C 0.88676(11) 0.30827(13) 0.31477(10) 0.0140(3) Uani 1 1 d . . . . .
C2 C 0.84702(12) 0.36516(13) 0.38908(11) 0.0145(3) Uani 1 1 d . . . . .
H2 H 0.846712 0.443659 0.389546 0.017 Uiso 1 1 calc R U . . .
C3 C 0.80814(12) 0.30715(13) 0.46195(10) 0.0139(3) Uani 1 1 d . . . . .
C4 C 0.70553(12) 0.30753(13) 0.58891(11) 0.0151(3) Uani 1 1 d . . . . .
C5 C 0.64142(12) 0.36491(14) 0.64456(11) 0.0171(3) Uani 1 1 d . . . . .
H5 H 0.641507 0.443410 0.644095 0.021 Uiso 1 1 calc R U . . .
C6 C 0.57648(12) 0.30808(14) 0.70152(11) 0.0171(3) Uani 1 1 d . . . . .
C7 C 0.95851(13) 0.46050(15) 0.23736(12) 0.0214(3) Uani 1 1 d . . . . .
C8 C 1.01785(17) 0.60580(16) 0.34653(18) 0.0373(5) Uani 1 1 d . . . . .
H8A H 1.080287 0.645473 0.333257 0.056 Uiso 1 1 calc R U . . .
H8B H 1.011393 0.601710 0.413674 0.056 Uiso 1 1 calc R U . . .
H8C H 0.959210 0.645100 0.318223 0.056 Uiso 1 1 calc R U . . .
C9 C 1.08599(14) 0.41720(16) 0.36055(15) 0.0282(4) Uani 1 1 d . . . . .
H9A H 1.054051 0.397341 0.418034 0.042 Uiso 1 1 calc R U . . .
H9B H 1.152341 0.451062 0.375348 0.042 Uiso 1 1 calc R U . . .
H9C H 1.094980 0.350609 0.323272 0.042 Uiso 1 1 calc R U . . .
C12 C 0.51877(14) 0.46044(18) 0.78780(13) 0.0286(4) Uani 1 1 d . . . . .
C13 C 0.67900(18) 0.41039(18) 0.86735(16) 0.0365(5) Uani 1 1 d . . . . .
H13A H 0.641173 0.343751 0.882871 0.055 Uiso 1 1 calc R U . . .
H13B H 0.712597 0.440834 0.923691 0.055 Uiso 1 1 calc R U . . .
H13C H 0.730196 0.391594 0.823022 0.055 Uiso 1 1 calc R U . . .
C14 C 0.65021(19) 0.60266(17) 0.82250(18) 0.0407(5) Uani 1 1 d . . . . .
H14A H 0.717152 0.600680 0.795926 0.061 Uiso 1 1 calc R U . . .
H14B H 0.656574 0.633856 0.885060 0.061 Uiso 1 1 calc R U . . .
H14C H 0.604168 0.648636 0.783635 0.061 Uiso 1 1 calc R U . . .
C10 C 0.8349(4) 0.5317(4) 0.1149(3) 0.0240(8) Uani 0.5 1 d . . P B 1
H10A H 0.841957 0.509019 0.050460 0.036 Uiso 0.5 1 calc R U P B 1
H10B H 0.805894 0.606259 0.116276 0.036 Uiso 0.5 1 calc R U P B 1
H10C H 0.789858 0.480034 0.145134 0.036 Uiso 0.5 1 calc R U P B 1
C11 C 0.9911(3) 0.6362(3) 0.1522(3) 0.0311(9) Uani 0.5 1 d . . P B 1
H11A H 0.954111 0.695283 0.182366 0.047 Uiso 0.5 1 calc R U P B 1
H11B H 0.992141 0.651061 0.085681 0.047 Uiso 0.5 1 calc R U P B 1
H11C H 1.060928 0.633005 0.178732 0.047 Uiso 0.5 1 calc R U P B 1
C15 C 0.3452(3) 0.5091(4) 0.7467(3) 0.0351(10) Uani 0.5 1 d . . P A 1
H15A H 0.344257 0.473930 0.685657 0.053 Uiso 0.5 1 calc R U P A 1
H15B H 0.297562 0.571277 0.745236 0.053 Uiso 0.5 1 calc R U P A 1
H15C H 0.325198 0.455109 0.792968 0.053 Uiso 0.5 1 calc R U P A 1
C16 C 0.4220(3) 0.5677(3) 0.8983(3) 0.0252(7) Uani 0.5 1 d . . P A 1
H16A H 0.393379 0.499160 0.921937 0.038 Uiso 0.5 1 calc R U P A 1
H16B H 0.373465 0.628170 0.904892 0.038 Uiso 0.5 1 calc R U P A 1
H16C H 0.485410 0.585072 0.933469 0.038 Uiso 0.5 1 calc R U P A 1
C10B C 0.8723(4) 0.5093(4) 0.0903(3) 0.0274(9) Uani 0.5 1 d . . P B 2
H10D H 0.907762 0.469253 0.042604 0.041 Uiso 0.5 1 calc R U P B 2
H10E H 0.845854 0.579125 0.064627 0.041 Uiso 0.5 1 calc R U P B 2
H10F H 0.815916 0.464261 0.110864 0.041 Uiso 0.5 1 calc R U P B 2
C11B C 1.0442(3) 0.5775(3) 0.1268(3) 0.0301(8) Uani 0.5 1 d . . P B 2
H11D H 1.091412 0.598689 0.178167 0.045 Uiso 0.5 1 calc R U P B 2
H11E H 1.029056 0.642029 0.087586 0.045 Uiso 0.5 1 calc R U P B 2
H11F H 1.075221 0.519706 0.089917 0.045 Uiso 0.5 1 calc R U P B 2
C15B C 0.3695(3) 0.5413(4) 0.6970(4) 0.0405(11) Uani 0.5 1 d . . P A 2
H15D H 0.400045 0.496310 0.649324 0.061 Uiso 0.5 1 calc R U P A 2
H15E H 0.372872 0.619489 0.679854 0.061 Uiso 0.5 1 calc R U P A 2
H15F H 0.298412 0.519602 0.702261 0.061 Uiso 0.5 1 calc R U P A 2
C16B C 0.4369(3) 0.6379(4) 0.8376(4) 0.0422(11) Uani 0.5 1 d . . P A 2
H16D H 0.483526 0.646891 0.891948 0.063 Uiso 0.5 1 calc R U P A 2
H16E H 0.367983 0.658143 0.853775 0.063 Uiso 0.5 1 calc R U P A 2
H16F H 0.458390 0.685723 0.787540 0.063 Uiso 0.5 1 calc R U P A 2
N6B N 0.4379(3) 0.5200(3) 0.8064(2) 0.0207(7) Uiso 0.5 1 d . . P A 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
Fe1 Cl1 2.2528(7) . ?
Fe1 Cl2 2.2553(7) . ?
Fe1 N1 2.0658(14) 4_565 ?
Fe1 N1 2.0659(14) . ?
Fe2 Cl3 2.2696(9) . ?
Fe2 Cl4 2.2451(8) . ?
Fe2 N4 2.0786(16) . ?
Fe2 N4 2.0786(16) 4_565 ?
O007 C3 1.3917(18) . ?
O007 C4 1.3866(18) . ?
N1 C1 1.4105(19) . ?
N1 C7 1.331(2) . ?
N2 C7 1.361(2) . ?
N2 C8 1.449(2) . ?
N2 C9 1.450(2) . ?
N3 C7 1.344(2) . ?
N3 C10 1.559(5) . ?
N3 C11 1.447(4) . ?
N3 C10B 1.424(5) . ?
N3 C11B 1.602(4) . ?
N4 C6 1.412(2) . ?
N4 C12 1.332(3) . ?
N5 C12 1.354(2) . ?
N5 C13 1.444(3) . ?
N5 C14 1.451(3) . ?
N6 C12 1.434(4) . ?
N6 C15 1.477(6) . ?
N6 C16 1.897(5) . ?
C1 C1 1.410(3) 4_565 ?
C1 C2 1.399(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(2) . ?
C3 C3 1.383(3) 4_565 ?
C4 C4 1.393(3) 4_565 ?
C4 C5 1.382(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.398(2) . ?
C6 C6 1.406(3) 4_565 ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C12 N6B 1.325(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C15B N6B 1.801(6) . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C16B N6B 1.496(5) . ?

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
Cl1 Fe1 Cl2 121.99(3) . . ?
N1 Fe1 Cl1 114.20(4) 4_565 . ?
N1 Fe1 Cl1 114.20(4) . . ?
N1 Fe1 Cl2 109.27(4) 4_565 . ?
N1 Fe1 Cl2 109.27(4) . . ?
N1 Fe1 N1 80.31(8) 4_565 . ?
Cl4 Fe2 Cl3 120.51(4) . . ?
N4 Fe2 Cl3 115.24(5) 4_565 . ?
N4 Fe2 Cl3 115.24(5) . . ?
N4 Fe2 Cl4 109.21(5) . . ?
N4 Fe2 Cl4 109.21(5) 4_565 . ?
N4 Fe2 N4 80.48(8) . 4_565 ?
C4 O007 C3 114.23(12) . . ?
C1 N1 Fe1 112.90(10) . . ?
C7 N1 Fe1 123.79(11) . . ?
C7 N1 C1 120.12(14) . . ?
C7 N2 C8 122.57(16) . . ?
C7 N2 C9 120.85(15) . . ?
C8 N2 C9 115.89(15) . . ?
C7 N3 C10 118.8(2) . . ?
C7 N3 C11 127.6(2) . . ?
C7 N3 C10B 123.1(2) . . ?
C7 N3 C11B 112.4(2) . . ?
C11 N3 C10 109.4(3) . . ?
C10B N3 C11B 107.6(3) . . ?
C6 N4 Fe2 111.76(12) . . ?
C12 N4 Fe2 125.72(12) . . ?
C12 N4 C6 119.66(15) . . ?
C12 N5 C13 120.74(17) . . ?
C12 N5 C14 123.97(18) . . ?
C13 N5 C14 114.95(16) . . ?
C12 N6 C15 111.7(3) . . ?
C12 N6 C16 94.3(3) . . ?
C15 N6 C16 93.4(3) . . ?
C1 C1 N1 116.40(9) 4_565 . ?
C2 C1 N1 123.75(14) . . ?
C2 C1 C1 119.47(9) . 4_565 ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.07(14) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 O007 117.52(14) . . ?
C3 C3 O007 122.00(8) 4_565 . ?
C3 C3 C2 120.45(9) 4_565 . ?
O007 C4 C4 121.91(8) . 4_565 ?
C5 C4 O007 117.92(14) . . ?
C5 C4 C4 120.16(9) . 4_565 ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.36(15) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 N4 123.09(15) . . ?
C5 C6 C6 119.48(9) . 4_565 ?
C6 C6 N4 116.94(10) 4_565 . ?
N1 C7 N2 123.18(16) . . ?
N1 C7 N3 119.84(16) . . ?
N3 C7 N2 116.93(16) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C12 N5 123.56(17) . . ?
N4 C12 N6 121.0(2) . . ?
N5 C12 N6 114.3(2) . . ?
N6B C12 N4 116.3(2) . . ?
N6B C12 N5 118.1(2) . . ?
N5 C13 H13A 109.5 . . ?
N5 C13 H13B 109.5 . . ?
N5 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N5 C14 H14A 109.5 . . ?
N5 C14 H14B 109.5 . . ?
N5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N6 C15 H15A 109.5 . . ?
N6 C15 H15B 109.5 . . ?
N6 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N6 C16 H16A 109.5 . . ?
N6 C16 H16B 109.5 . . ?
N6 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C10B H10D 109.5 . . ?
N3 C10B H10E 109.5 . . ?
N3 C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
N3 C11B H11D 109.5 . . ?
N3 C11B H11E 109.5 . . ?
N3 C11B H11F 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
N6B C15B H15D 109.5 . . ?
N6B C15B H15E 109.5 . . ?
N6B C15B H15F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
N6B C16B H16D 109.5 . . ?
N6B C16B H16E 109.5 . . ?
N6B C16B H16F 109.5 . . ?
C12 N6B C15B 105.8(3) . . ?
C12 N6B C16B 126.8(3) . . ?
C16B N6B C15B 96.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C1 7.64(11) . . . 4_565 ?
Fe1 N1 C1 C2 -165.18(12) . . . . ?
Fe1 N1 C7 N2 -121.85(16) . . . . ?
Fe1 N1 C7 N3 55.5(2) . . . . ?
Fe2 N4 C6 C5 161.42(13) . . . . ?
Fe2 N4 C6 C6 -10.54(11) . . . 4_565 ?
Fe2 N4 C12 N5 121.23(18) . . . . ?
Fe2 N4 C12 N6 -71.8(3) . . . . ?
Fe2 N4 C12 N6B -42.0(3) . . . . ?
O007 C4 C5 C6 179.01(14) . . . . ?
N1 C1 C2 C3 172.66(15) . . . . ?
N4 C12 N6B C15B -61.5(3) . . . . ?
N4 C12 N6B C16B -172.8(4) . . . . ?
N5 C12 N6B C15B 134.4(3) . . . . ?
N5 C12 N6B C16B 23.0(5) . . . . ?
C1 N1 C7 N2 36.5(2) . . . . ?
C1 N1 C7 N3 -146.1(2) . . . . ?
C1 C1 C2 C3 0.05(17) 4_565 . . . ?
C1 C2 C3 O007 -178.33(14) . . . . ?
C1 C2 C3 C3 -0.05(18) . . . 4_565 ?
C3 O007 C4 C4 15.25(15) . . . 4_565 ?
C3 O007 C4 C5 -163.46(14) . . . . ?
C4 O007 C3 C2 162.99(14) . . . . ?
C4 O007 C3 C3 -15.26(15) . . . 4_565 ?
C4 C4 C5 C6 0.28(19) 4_565 . . . ?
C4 C5 C6 N4 -172.04(15) . . . . ?
C4 C5 C6 C6 -0.28(18) . . . 4_565 ?
C6 N4 C12 N5 -38.0(3) . . . . ?
C6 N4 C12 N6 129.0(3) . . . . ?
C6 N4 C12 N6B 158.8(2) . . . . ?
C7 N1 C1 C1 -152.93(12) . . . 4_565 ?
C7 N1 C1 C2 34.2(2) . . . . ?
C8 N2 C7 N1 -140.5(2) . . . . ?
C8 N2 C7 N3 42.0(3) . . . . ?
C9 N2 C7 N1 29.6(3) . . . . ?
C9 N2 C7 N3 -147.8(2) . . . . ?
C12 N4 C6 C5 -36.7(2) . . . . ?
C12 N4 C6 C6 151.38(13) . . . 4_565 ?
C13 N5 C12 N4 -27.0(3) . . . . ?
C13 N5 C12 N6 165.2(2) . . . . ?
C13 N5 C12 N6B 135.9(3) . . . . ?
C14 N5 C12 N4 145.9(2) . . . . ?
C14 N5 C12 N6 -21.8(3) . . . . ?
C14 N5 C12 N6B -51.1(3) . . . . ?
C10 N3 C7 N1 36.0(4) . . . . ?
C10 N3 C7 N2 -146.5(3) . . . . ?
C11 N3 C7 N1 -169.6(3) . . . . ?
C11 N3 C7 N2 8.0(4) . . . . ?
C15 N6 C12 N4 23.3(4) . . . . ?
C15 N6 C12 N5 -168.6(3) . . . . ?
C16 N6 C12 N4 118.7(2) . . . . ?
C16 N6 C12 N5 -73.2(2) . . . . ?
C10B N3 C7 N1 6.2(4) . . . . ?
C10B N3 C7 N2 -176.3(3) . . . . ?
C11B N3 C7 N1 -125.1(2) . . . . ?
C11B N3 C7 N2 52.4(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 -0.705 0.500 318.3 79.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
