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

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

data_L
_database_code_depnum_ccdc_archive 'CCDC 1577469'
_audit_update_record             
;
2017-10-01 deposited with the CCDC.
2017-12-04 downloaded from the CCDC.
;
_audit_creation_date             2017-06-22
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H46 N2'
_chemical_formula_sum            'C43 H46 N2'
_chemical_formula_weight         590.82
_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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   43.386(6)
_cell_length_b                   4.9901(7)
_cell_length_c                   15.449(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.972(4)
_cell_angle_gamma                90
_cell_volume                     3312.3(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2666
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.529
_cell_measurement_theta_min      2.948
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1214 before and 0.0484 after correction.
The Ratio of minimum to maximum transmission is 0.8650.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_unetI/netI     0.0874
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13634
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         28.321
_diffrn_reflns_theta_min         2.948
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCDC Area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1914
_reflns_number_total             4132
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         4132
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1702
_refine_ls_R_factor_gt           0.0678
_refine_ls_restrained_S_all      1.005
_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)+(0.0486P)²+1.8735P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1532
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H00G(0.5) H00H(0.5)
3.a Riding coordinates:
 N001(H001)
3.b Secondary CH2 refined with riding coordinates:
 C00A(H00A,H00B), C00B(H00C,H00D), C00F(H00G,H00H), C00I(H00K,H00L)
3.c Aromatic/amide H refined with riding coordinates:
 C006(H006), C007(H007), C00D(H00E), C00E(H00F), C00G(H00I), C00H(H00J),
 C00J(H00M), C00K(H00N), C00L(H00O)
3.d Idealised Me refined as rotating group:
 C00M(H00P,H00Q,H00R), C00N(H00S,H00T,H00U)
;
_atom_sites_solution_hydrogens   mixed
_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
N001 N 0.38639(3) 0.5299(4) 0.74010(11) 0.0418(5) Uani 1 1 d . . . . .
H001 H 0.3897 0.3697 0.7598 0.050 Uiso 1 1 d R . . . .
C002 C 0.41470(4) 0.6810(4) 0.74420(14) 0.0357(5) Uani 1 1 d . . . . .
C003 C 0.43944(4) 0.6299(4) 0.81089(14) 0.0374(5) Uani 1 1 d . . . . .
C004 C 0.33745(5) 0.4557(5) 0.79805(15) 0.0425(6) Uani 1 1 d . . . . .
C005 C 0.31678(4) 0.3331(5) 0.72966(15) 0.0414(6) Uani 1 1 d . . . . .
C006 C 0.46699(5) 0.7711(5) 0.80961(16) 0.0434(6) Uani 1 1 d . . . . .
H006 H 0.4838 0.7354 0.8524 0.052 Uiso 1 1 calc R . . . .
C007 C 0.44522(5) 1.0127(5) 0.68286(15) 0.0461(6) Uani 1 1 d . . . . .
H007 H 0.4471 1.1429 0.6409 0.055 Uiso 1 1 calc R . . . .
C008 C 0.41722(5) 0.8727(5) 0.67967(14) 0.0415(6) Uani 1 1 d . . . . .
C009 C 0.47031(5) 0.9633(5) 0.74677(15) 0.0426(6) Uani 1 1 d . . . . .
C00A C 0.36104(5) 0.6610(5) 0.77864(15) 0.0465(6) Uani 1 1 d . . . . .
H00A H 0.3510 0.7937 0.7383 0.056 Uiso 1 1 calc R . . . .
H00B H 0.3695 0.7519 0.8322 0.056 Uiso 1 1 calc R . . . .
C00B C 0.43537(5) 0.4273(5) 0.88158(15) 0.0479(6) Uani 1 1 d . . . . .
H00C H 0.4158 0.4648 0.9030 0.058 Uiso 1 1 calc R . . . .
H00D H 0.4336 0.2508 0.8551 0.058 Uiso 1 1 calc R . . . .
C00C C 0.29573(5) 0.1337(5) 0.75131(17) 0.0495(7) Uani 1 1 d . . . . .
C00D C 0.31646(5) 0.3998(5) 0.64052(17) 0.0540(7) Uani 1 1 d . . . . .
H00E H 0.3304 0.5270 0.6250 0.065 Uiso 1 1 calc R . . . .
C00E C 0.33627(5) 0.3800(5) 0.88243(17) 0.0559(7) Uani 1 1 d . . . . .
H00F H 0.3497 0.4604 0.9270 0.067 Uiso 1 1 calc R . . . .
C00F C 0.5000 1.1265(7) 0.7500 0.0593(10) Uani 1 2 d S T P . .
H00G H 0.5018 1.2415 0.8011 0.071 Uiso 0.5 1 calc R . . . .
H00H H 0.4982 1.2415 0.6989 0.071 Uiso 0.5 1 calc R . . . .
C00G C 0.29569(6) 0.0653(6) 0.8398(2) 0.0641(8) Uani 1 1 d . . . . .
H00I H 0.2819 -0.0642 0.8545 0.077 Uiso 1 1 calc R . . . .
C00H C 0.27534(5) 0.0121(6) 0.6834(2) 0.0662(8) Uani 1 1 d . . . . .
H00J H 0.2615 -0.1187 0.6970 0.079 Uiso 1 1 calc R . . . .
C00I C 0.39009(6) 0.9224(6) 0.60836(16) 0.0628(7) Uani 1 1 d . . . . .
H00K H 0.3829 0.7500 0.5845 0.075 Uiso 1 1 calc R . . . .
H00L H 0.3733 1.0000 0.6353 0.075 Uiso 1 1 calc R . . . .
C00J C 0.29614(6) 0.2808(6) 0.57709(19) 0.0670(8) Uani 1 1 d . . . . .
H00M H 0.2959 0.3311 0.5190 0.080 Uiso 1 1 calc R . . . .
C00K C 0.31543(6) 0.1852(6) 0.90375(19) 0.0662(8) Uani 1 1 d . . . . .
H00N H 0.3151 0.1379 0.9619 0.079 Uiso 1 1 calc R . . . .
C00L C 0.27555(6) 0.0826(6) 0.5986(2) 0.0738(9) Uani 1 1 d . . . . .
H00O H 0.2620 -0.0005 0.5547 0.089 Uiso 1 1 calc R . . . .
C00M C 0.39568(7) 1.0987(7) 0.53392(18) 0.0832(10) Uani 1 1 d . . . . .
H00P H 0.3774 1.1026 0.4912 0.125 Uiso 1 1 calc GR . . . .
H00Q H 0.4128 1.0298 0.5076 0.125 Uiso 1 1 calc GR . . . .
H00R H 0.4004 1.2769 0.5551 0.125 Uiso 1 1 calc GR . . . .
C00N C 0.46074(6) 0.4177(7) 0.95908(18) 0.0836(10) Uani 1 1 d . . . . .
H00S H 0.4798 0.3585 0.9403 0.125 Uiso 1 1 calc GR . . . .
H00T H 0.4549 0.2952 1.0019 0.125 Uiso 1 1 calc GR . . . .
H00U H 0.4637 0.5932 0.9843 0.125 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
N001 H001 0.8600 . ?
N001 C002 1.435(2) . ?
N001 C00A 1.474(3) . ?
C002 C003 1.404(3) . ?
C002 C008 1.397(3) . ?
C003 C006 1.390(3) . ?
C003 C00B 1.516(3) . ?
C004 C005 1.425(3) . ?
C004 C00A 1.507(3) . ?
C004 C00E 1.365(3) . ?
C005 C00C 1.422(3) . ?
C005 C00D 1.415(3) . ?
C006 H006 0.9300 . ?
C006 C009 1.386(3) . ?
C007 H007 0.9300 . ?
C007 C008 1.396(3) . ?
C007 C009 1.386(3) . ?
C008 C00I 1.517(3) . ?
C009 C00F 1.519(3) . ?
C00A H00A 0.9700 . ?
C00A H00B 0.9700 . ?
C00B H00C 0.9700 . ?
C00B H00D 0.9700 . ?
C00B C00N 1.511(3) . ?
C00C C00G 1.409(3) . ?
C00C C00H 1.412(3) . ?
C00D H00E 0.9300 . ?
C00D C00J 1.360(3) . ?
C00E H00F 0.9300 . ?
C00E C00K 1.398(4) . ?
C00F C009 1.519(3) 2_656 ?
C00F H00G 0.9700 . ?
C00F H00H 0.9700 . ?
C00G H00I 0.9300 . ?
C00G C00K 1.354(4) . ?
C00H H00J 0.9300 . ?
C00H C00L 1.359(4) . ?
C00I H00K 0.9700 . ?
C00I H00L 0.9700 . ?
C00I C00M 1.494(4) . ?
C00J H00M 0.9300 . ?
C00J C00L 1.403(4) . ?
C00K H00N 0.9300 . ?
C00L H00O 0.9300 . ?
C00M H00P 0.9600 . ?
C00M H00Q 0.9600 . ?
C00M H00R 0.9600 . ?
C00N H00S 0.9600 . ?
C00N H00T 0.9600 . ?
C00N H00U 0.9600 . ?

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
C002 N001 H001 111.9 . . ?
C002 N001 C00A 115.52(18) . . ?
C00A N001 H001 111.5 . . ?
C003 C002 N001 119.97(19) . . ?
C008 C002 N001 118.65(18) . . ?
C008 C002 C003 121.36(19) . . ?
C002 C003 C00B 119.71(18) . . ?
C006 C003 C002 118.0(2) . . ?
C006 C003 C00B 122.32(19) . . ?
C005 C004 C00A 121.3(2) . . ?
C00E C004 C005 119.1(2) . . ?
C00E C004 C00A 119.6(2) . . ?
C00C C005 C004 119.0(2) . . ?
C00D C005 C004 122.7(2) . . ?
C00D C005 C00C 118.3(2) . . ?
C003 C006 H006 118.9 . . ?
C009 C006 C003 122.3(2) . . ?
C009 C006 H006 118.9 . . ?
C008 C007 H007 119.0 . . ?
C009 C007 H007 119.0 . . ?
C009 C007 C008 122.0(2) . . ?
C002 C008 C00I 120.0(2) . . ?
C007 C008 C002 118.1(2) . . ?
C007 C008 C00I 121.9(2) . . ?
C006 C009 C007 118.3(2) . . ?
C006 C009 C00F 121.20(19) . . ?
C007 C009 C00F 120.4(2) . . ?
N001 C00A C004 110.12(19) . . ?
N001 C00A H00A 109.6 . . ?
N001 C00A H00B 109.6 . . ?
C004 C00A H00A 109.6 . . ?
C004 C00A H00B 109.6 . . ?
H00A C00A H00B 108.2 . . ?
C003 C00B H00C 108.2 . . ?
C003 C00B H00D 108.2 . . ?
H00C C00B H00D 107.3 . . ?
C00N C00B C003 116.5(2) . . ?
C00N C00B H00C 108.2 . . ?
C00N C00B H00D 108.2 . . ?
C00G C00C C005 119.0(2) . . ?
C00G C00C C00H 122.1(3) . . ?
C00H C00C C005 118.9(3) . . ?
C005 C00D H00E 119.4 . . ?
C00J C00D C005 121.1(3) . . ?
C00J C00D H00E 119.4 . . ?
C004 C00E H00F 119.0 . . ?
C004 C00E C00K 121.9(2) . . ?
C00K C00E H00F 119.0 . . ?
C009 C00F C009 115.1(3) . 2_656 ?
C009 C00F H00G 108.5 . . ?
C009 C00F H00G 108.5 2_656 . ?
C009 C00F H00H 108.5 2_656 . ?
C009 C00F H00H 108.5 . . ?
H00G C00F H00H 107.5 . . ?
C00C C00G H00I 119.5 . . ?
C00K C00G C00C 121.0(3) . . ?
C00K C00G H00I 119.5 . . ?
C00C C00H H00J 119.4 . . ?
C00L C00H C00C 121.2(3) . . ?
C00L C00H H00J 119.4 . . ?
C008 C00I H00K 107.9 . . ?
C008 C00I H00L 107.9 . . ?
H00K C00I H00L 107.2 . . ?
C00M C00I C008 117.6(2) . . ?
C00M C00I H00K 107.9 . . ?
C00M C00I H00L 107.9 . . ?
C00D C00J H00M 119.8 . . ?
C00D C00J C00L 120.5(3) . . ?
C00L C00J H00M 119.8 . . ?
C00E C00K H00N 120.0 . . ?
C00G C00K C00E 120.0(3) . . ?
C00G C00K H00N 120.0 . . ?
C00H C00L C00J 120.0(3) . . ?
C00H C00L H00O 120.0 . . ?
C00J C00L H00O 120.0 . . ?
C00I C00M H00P 109.5 . . ?
C00I C00M H00Q 109.5 . . ?
C00I C00M H00R 109.5 . . ?
H00P C00M H00Q 109.5 . . ?
H00P C00M H00R 109.5 . . ?
H00Q C00M H00R 109.5 . . ?
C00B C00N H00S 109.5 . . ?
C00B C00N H00T 109.5 . . ?
C00B C00N H00U 109.5 . . ?
H00S C00N H00T 109.5 . . ?
H00S C00N H00U 109.5 . . ?
H00T C00N H00U 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_3
_database_code_depnum_ccdc_archive 'CCDC 1577472'
_audit_update_record             
;
2017-11-20 deposited with the CCDC.
2017-12-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H48 Cl4 Cu N2'
_chemical_formula_weight         798.17

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'
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'

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

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

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

_cell_length_a                   16.811(2)
_cell_length_b                   16.372(2)
_cell_length_c                   15.924(2)
_cell_angle_alpha                90
_cell_angle_beta                 113.537(2)
_cell_angle_gamma                90
_cell_volume                     4018.1(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3528
_cell_measurement_theta_min      4.976
_cell_measurement_theta_max      47.807

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_F_000             1668
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.842
_shelx_estimated_absorpt_T_min   0.811
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'seled tube'
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12367
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.815
_diffrn_reflns_theta_max         27.528
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4605
_reflns_number_gt                3269
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1045P)²+16.7831P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4605
_refine_ls_number_parameters     257
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0916
_refine_ls_wR_factor_ref         0.2536
_refine_ls_wR_factor_gt          0.2332
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001

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
N1 N -0.3127(3) 0.0497(3) -0.3495(3) 0.0489(10) Uani 1 1 d . . . . .
C1 C 0.0000 -0.1406(5) -0.2500 0.109(5) Uani 1 2 d S T P . .
H1A H 0.0062 -0.1756 -0.1986 0.131 Uiso 0.5 1 calc R U P . .
H1B H -0.0062 -0.1756 -0.3014 0.131 Uiso 0.5 1 calc R U P . .
C2 C -0.0823(4) -0.0898(3) -0.2748(5) 0.0727(17) Uani 1 1 d . . . . .
C3 C -0.0851(3) -0.0216(3) -0.2251(4) 0.0615(14) Uani 1 1 d . . . . .
H3 H -0.0351 -0.0059 -0.1756 0.074 Uiso 1 1 calc R U . . .
C4 C -0.1603(3) 0.0246(3) -0.2467(3) 0.0491(11) Uani 1 1 d . . . . .
C5 C -0.2335(3) 0.0001(3) -0.3219(3) 0.0463(10) Uani 1 1 d . . . . .
C6 C -0.2345(3) -0.0689(3) -0.3742(4) 0.0584(13) Uani 1 1 d . . . . .
C7 C -0.1572(4) -0.1127(3) -0.3484(5) 0.0692(16) Uani 1 1 d . . . . .
H7 H -0.1559 -0.1590 -0.3818 0.083 Uiso 1 1 calc R U . . .
C8 C -0.1570(4) 0.0970(3) -0.1866(4) 0.0584(13) Uani 1 1 d . . . . .
C9 C -0.1496(9) 0.0737(7) -0.0928(6) 0.101(3) Uani 1 1 d . . . . .
C10 C -0.3143(4) -0.0968(4) -0.4552(5) 0.0799(18) Uani 1 1 d . . . . .
H10A H -0.3616 -0.0600 -0.4616 0.096 Uiso 1 1 calc R U . . .
H10B H -0.3029 -0.0915 -0.5100 0.096 Uiso 1 1 calc R U . . .
C11 C -0.3429(7) -0.1794(6) -0.4511(8) 0.154(5) Uani 1 1 d . . . . .
H11A H -0.3936 -0.1908 -0.5054 0.231 Uiso 1 1 calc R U . . .
H11B H -0.2975 -0.2169 -0.4468 0.231 Uiso 1 1 calc R U . . .
H11C H -0.3564 -0.1853 -0.3982 0.231 Uiso 1 1 calc R U . . .
C12 C -0.3277(4) 0.1112(4) -0.4253(5) 0.0667(16) Uani 1 1 d . . . . .
C13 C -0.2653(5) 0.1854(4) -0.3915(4) 0.0772(18) Uani 1 1 d . . . . .
C14 C -0.2859(5) 0.2509(4) -0.3506(4) 0.0795(18) Uani 1 1 d . . . . .
H14 H -0.3385 0.2491 -0.3443 0.095 Uiso 1 1 calc R U . . .
C15 C -0.2341(8) 0.3204(5) -0.3174(5) 0.114(3) Uani 1 1 d . . . . .
H15 H -0.2509 0.3629 -0.2894 0.137 Uiso 1 1 calc R U . . .
C16 C -0.1505(8) 0.3223(5) -0.3295(5) 0.117(3) Uani 1 1 d . . . . .
H16 H -0.1117 0.3655 -0.3084 0.141 Uiso 1 1 calc R U . . .
C17 C -0.1341(4) 0.2564(4) -0.3738(4) 0.0733(18) Uani 1 1 d . . . . .
C18 C -0.1894(4) 0.1882(4) -0.4044(4) 0.0737(12) Uani 1 1 d . . . . .
C19 C -0.1642(4) 0.1239(4) -0.4515(4) 0.0737(12) Uani 1 1 d . . . . .
H19 H -0.1974 0.0770 -0.4729 0.088 Uiso 1 1 calc R U . . .
C20 C -0.0896(5) 0.1363(5) -0.4621(7) 0.107(3) Uani 1 1 d . . . . .
H20 H -0.0725 0.0947 -0.4911 0.129 Uiso 1 1 calc R U . . .
C21 C -0.0362(6) 0.2028(7) -0.4354(9) 0.130(4) Uani 1 1 d . . . . .
H21 H 0.0129 0.2070 -0.4484 0.157 Uiso 1 1 calc R U . . .
C22 C -0.0571(6) 0.2606(6) -0.3904(7) 0.110(3) Uani 1 1 d . . . . .
H22 H -0.0206 0.3054 -0.3690 0.132 Uiso 1 1 calc R U . . .
Cu1 Cu -0.5000 0.06402(5) -0.2500 0.0556(3) Uani 1 2 d S T P . .
Cl1 Cl -0.38407(14) 0.14349(14) -0.21824(19) 0.1230(10) Uani 1 1 d . . . . .
Cl2 Cl -0.50966(11) -0.01497(12) -0.13831(14) 0.0928(6) Uani 1 1 d . . . . .
H8A H -0.114(4) 0.128(4) -0.178(4) 0.072(18) Uiso 1 1 d . . . . .
H8B H -0.207(4) 0.133(3) -0.218(4) 0.056(14) Uiso 1 1 d . . . . .
H9A H -0.146(5) 0.119(5) -0.055(6) 0.11(3) Uiso 1 1 d . . . . .
H9B H -0.102(7) 0.035(6) -0.072(7) 0.14(4) Uiso 1 1 d . . . . .
H9C H -0.203(5) 0.041(4) -0.104(5) 0.08(2) Uiso 1 1 d . . . . .
H12A H -0.382(4) 0.125(3) -0.444(4) 0.063(17) Uiso 1 1 d . . . . .
H12B H -0.321(4) 0.083(3) -0.472(4) 0.061(18) Uiso 1 1 d . . . . .
H1N H -0.311(4) 0.080(4) -0.303(5) 0.08(2) Uiso 1 1 d . . . . .
H2N H -0.355(4) 0.023(4) -0.362(4) 0.064(17) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C5 1.469(6) . ?
N1 C12 1.514(7) . ?
C1 C2 1.524(7) 2_554 ?
C1 C2 1.524(7) . ?
C2 C3 1.381(8) . ?
C2 C7 1.386(9) . ?
C3 C4 1.393(7) . ?
C4 C5 1.391(7) . ?
C4 C8 1.510(7) . ?
C5 C6 1.400(7) . ?
C6 C7 1.395(8) . ?
C6 C10 1.513(8) . ?
C8 C9 1.498(10) . ?
C10 C11 1.446(10) . ?
C12 C13 1.554(9) . ?
C13 C18 1.372(10) . ?
C13 C14 1.368(9) . ?
C14 C15 1.401(10) . ?
C15 C16 1.494(15) . ?
C16 C17 1.375(12) . ?
C17 C18 1.409(8) . ?
C17 C22 1.423(12) . ?
C18 C19 1.451(10) . ?
C19 C20 1.345(10) . ?
C20 C21 1.367(12) . ?
C21 C22 1.316(15) . ?
Cu1 Cl1 2.2270(17) 2_454 ?
Cu1 Cl1 2.2271(17) . ?
Cu1 Cl2 2.2567(16) . ?
Cu1 Cl2 2.2567(16) 2_454 ?

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
C5 N1 C12 116.7(4) . . ?
C2 C1 C2 113.9(7) 2_554 . ?
C3 C2 C7 118.4(5) . . ?
C3 C2 C1 121.9(5) . . ?
C7 C2 C1 119.7(5) . . ?
C2 C3 C4 122.3(5) . . ?
C5 C4 C3 117.3(5) . . ?
C5 C4 C8 124.7(5) . . ?
C3 C4 C8 118.0(5) . . ?
C4 C5 C6 122.8(4) . . ?
C4 C5 N1 118.8(4) . . ?
C6 C5 N1 118.3(4) . . ?
C7 C6 C5 116.9(5) . . ?
C7 C6 C10 120.0(5) . . ?
C5 C6 C10 123.1(5) . . ?
C2 C7 C6 122.3(5) . . ?
C9 C8 C4 113.6(6) . . ?
C11 C10 C6 116.2(7) . . ?
N1 C12 C13 111.6(5) . . ?
C18 C13 C14 118.1(7) . . ?
C18 C13 C12 120.9(6) . . ?
C14 C13 C12 121.0(7) . . ?
C13 C14 C15 125.4(8) . . ?
C14 C15 C16 116.3(8) . . ?
C17 C16 C15 116.2(8) . . ?
C16 C17 C18 124.0(8) . . ?
C16 C17 C22 116.1(8) . . ?
C18 C17 C22 119.9(8) . . ?
C13 C18 C17 120.0(7) . . ?
C13 C18 C19 122.3(6) . . ?
C17 C18 C19 117.7(6) . . ?
C20 C19 C18 115.8(7) . . ?
C19 C20 C21 127.6(10) . . ?
C22 C21 C20 117.2(11) . . ?
C21 C22 C17 121.8(8) . . ?
Cl1 Cu1 Cl1 108.50(14) 2_454 . ?
Cl1 Cu1 Cl2 100.48(6) 2_454 . ?
Cl1 Cu1 Cl2 119.19(10) . . ?
Cl1 Cu1 Cl2 119.19(10) 2_454 2_454 ?
Cl1 Cu1 Cl2 100.49(6) . 2_454 ?
Cl2 Cu1 Cl2 110.07(12) . 2_454 ?

_refine_diff_density_max         1.353
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1577471'
_audit_update_record             
;
2017-10-01 deposited with the CCDC.
2017-12-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H48 Cl4 Co N2'
_chemical_formula_weight         793.56

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'
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'

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

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

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

_cell_length_a                   16.826(16)
_cell_length_b                   16.442(16)
_cell_length_c                   15.963(15)
_cell_angle_alpha                90
_cell_angle_beta                 112.175(11)
_cell_angle_gamma                90
_cell_volume                     4090(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3474
_cell_measurement_theta_min      4.955
_cell_measurement_theta_max      50.992

_exptl_crystal_description       block
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_F_000             1660
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.713
_shelx_estimated_absorpt_T_min   0.859
_shelx_estimated_absorpt_T_max   0.913
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12136
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.944
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4620
_reflns_number_gt                3353
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0679P)²+2.5825P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4620
_refine_ls_number_parameters     287
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1355
_refine_ls_wR_factor_gt          0.1236
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.003

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N -0.18793(13) 0.05326(13) -0.15687(16) 0.0417(5) Uani 1 1 d . . . . .
C1 C -0.26708(13) 0.00356(14) -0.18208(16) 0.0379(5) Uani 1 1 d . . . . .
C2 C -0.26681(15) -0.06513(15) -0.12990(18) 0.0442(6) Uani 1 1 d . . . . .
C3 C -0.34375(16) -0.10913(17) -0.1539(2) 0.0506(7) Uani 1 1 d . . . . .
C4 C -0.41785(16) -0.08673(15) -0.2255(2) 0.0526(7) Uani 1 1 d . . . . .
C5 C -0.41445(16) -0.01817(16) -0.2758(2) 0.0496(6) Uani 1 1 d . . . . .
C6 C -0.33978(15) 0.02843(14) -0.25582(17) 0.0404(5) Uani 1 1 d . . . . .
C7 C -0.1880(2) -0.0935(2) -0.0503(2) 0.0621(8) Uani 1 1 d . . . . .
C8 C -0.1612(3) -0.1788(3) -0.0551(3) 0.125(2) Uani 1 1 d . . . . .
H8A H -0.1114 -0.1909 -0.0022 0.188 Uiso 1 1 calc R U . . .
H8B H -0.2070 -0.2149 -0.0580 0.188 Uiso 1 1 calc R U . . .
H8C H -0.1480 -0.1857 -0.1081 0.188 Uiso 1 1 calc R U . . .
C9 C -0.34230(19) 0.10058(17) -0.31593(19) 0.0489(6) Uani 1 1 d . . . . .
C10 C -0.3468(3) 0.0760(2) -0.4086(2) 0.0778(10) Uani 1 1 d . . . . .
H10A H -0.3482 0.1238 -0.4437 0.117 Uiso 1 1 calc R U . . .
H10B H -0.2972 0.0441 -0.4029 0.117 Uiso 1 1 calc R U . . .
H10C H -0.3977 0.0445 -0.4383 0.117 Uiso 1 1 calc R U . . .
C11 C -0.17218(18) 0.11457(19) -0.0801(2) 0.0555(7) Uani 1 1 d . . . . .
C12 C -0.2339(2) 0.18782(17) -0.1103(2) 0.0590(7) Uani 1 1 d . . . . .
C13 C -0.2135(2) 0.25383(18) -0.1518(2) 0.0682(9) Uani 1 1 d . . . . .
H13 H -0.1616 0.2528 -0.1598 0.082 Uiso 1 1 calc R U . . .
C14 C -0.2665(3) 0.3228(2) -0.1827(3) 0.0928(13) Uani 1 1 d . . . . .
H14 H -0.2505 0.3657 -0.2109 0.111 Uiso 1 1 calc R U . . .
C15 C -0.3458(3) 0.3246(2) -0.1691(3) 0.0944(13) Uani 1 1 d . . . . .
H15 H -0.3831 0.3685 -0.1891 0.113 Uiso 1 1 calc R U . . .
C16 C -0.36636(19) 0.25810(18) -0.1248(2) 0.0599(8) Uani 1 1 d . . . . .
C17 C -0.31080(19) 0.18992(17) -0.0954(2) 0.0577(7) Uani 1 1 d . . . . .
C18 C -0.3374(2) 0.1256(2) -0.0489(2) 0.0644(8) Uani 1 1 d . . . . .
C19 C -0.4108(3) 0.1341(2) -0.0338(3) 0.0857(12) Uani 1 1 d . . . . .
C20 C -0.4638(3) 0.2022(3) -0.0588(4) 0.0946(14) Uani 1 1 d . . . . .
C21 C -0.4434(2) 0.2619(3) -0.1056(3) 0.0881(12) Uani 1 1 d . . . . .
C22 C -0.5000 -0.1369(3) -0.2500 0.0730(15) Uani 1 2 d S T P . .
Co1 Co 0.0000 0.06854(3) -0.2500 0.04551(17) Uani 1 2 d S T P . .
Cl2 Cl 0.00455(4) -0.01132(5) -0.36655(5) 0.0593(2) Uani 1 1 d . . . . .
Cl3 Cl -0.12046(5) 0.14771(5) -0.29527(6) 0.0637(2) Uani 1 1 d . . . . .
H3A H -0.343(2) -0.1528(19) -0.119(2) 0.070(9) Uiso 1 1 d . . . . .
H5A H -0.4644(17) -0.0017(14) -0.3272(18) 0.042(7) Uiso 1 1 d . . . . .
H7A H -0.150(2) -0.054(2) -0.035(3) 0.082(12) Uiso 1 1 d . . . . .
H7B H -0.202(2) -0.096(2) 0.005(3) 0.093(12) Uiso 1 1 d . . . . .
H9A H -0.388(2) 0.1312(18) -0.322(2) 0.059(8) Uiso 1 1 d . . . . .
H9B H -0.2984(18) 0.1413(17) -0.2897(19) 0.054(8) Uiso 1 1 d . . . . .
H11A H -0.116(2) 0.1302(18) -0.065(2) 0.063(9) Uiso 1 1 d . . . . .
H11B H -0.1806(18) 0.0860(17) -0.030(2) 0.054(8) Uiso 1 1 d . . . . .
H18A H -0.3003(15) 0.0838(14) -0.0317(16) 0.029(6) Uiso 1 1 d . . . . .
H19A H -0.421(3) 0.092(3) 0.005(4) 0.15(2) Uiso 1 1 d . . . . .
H20A H -0.528(3) 0.205(3) -0.048(3) 0.123(15) Uiso 1 1 d . . . . .
H21A H -0.482(3) 0.315(3) -0.132(4) 0.155(19) Uiso 1 1 d . . . . .
H1N H -0.145(2) 0.0262(19) -0.140(2) 0.060(9) Uiso 1 1 d . . . . .
H2N H -0.187(2) 0.086(2) -0.206(2) 0.073(10) Uiso 1 1 d . . . . .
H22 H -0.492(2) -0.1758(19) -0.202(2) 0.081(11) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.483(3) . ?
N1 C11 1.530(4) . ?
C1 C6 1.401(3) . ?
C1 C2 1.402(4) . ?
C2 C3 1.404(4) . ?
C2 C7 1.522(4) . ?
C3 C4 1.386(4) . ?
C4 C5 1.398(4) . ?
C4 C22 1.528(4) . ?
C5 C6 1.402(4) . ?
C6 C9 1.516(4) . ?
C7 C8 1.484(5) . ?
C9 C10 1.508(5) . ?
C11 C12 1.544(4) . ?
C12 C13 1.381(4) . ?
C12 C17 1.401(4) . ?
C13 C14 1.413(5) . ?
C14 C15 1.430(6) . ?
C15 C16 1.414(5) . ?
C16 C17 1.421(4) . ?
C16 C21 1.442(5) . ?
C17 C18 1.456(5) . ?
C18 C19 1.351(5) . ?
C19 C20 1.393(6) . ?
C20 C21 1.353(6) . ?
C22 C4 1.528(4) 2_454 ?
Co1 Cl3 2.2845(18) 2_554 ?
Co1 Cl3 2.2845(18) . ?
Co1 Cl2 2.3019(18) 2_554 ?
Co1 Cl2 2.3019(18) . ?

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
C1 N1 C11 116.5(2) . . ?
C6 C1 C2 122.7(2) . . ?
C6 C1 N1 118.5(2) . . ?
C2 C1 N1 118.8(2) . . ?
C1 C2 C3 117.2(2) . . ?
C1 C2 C7 123.3(2) . . ?
C3 C2 C7 119.5(3) . . ?
C4 C3 C2 122.6(3) . . ?
C3 C4 C5 118.0(2) . . ?
C3 C4 C22 120.9(3) . . ?
C5 C4 C22 121.2(2) . . ?
C4 C5 C6 122.5(2) . . ?
C1 C6 C5 117.1(2) . . ?
C1 C6 C9 124.5(2) . . ?
C5 C6 C9 118.4(2) . . ?
C8 C7 C2 115.6(3) . . ?
C10 C9 C6 113.0(2) . . ?
N1 C11 C12 111.8(2) . . ?
C13 C12 C17 118.4(3) . . ?
C13 C12 C11 120.2(3) . . ?
C17 C12 C11 121.5(3) . . ?
C12 C13 C14 124.1(4) . . ?
C13 C14 C15 117.7(4) . . ?
C16 C15 C14 118.6(3) . . ?
C15 C16 C17 121.4(3) . . ?
C15 C16 C21 118.8(3) . . ?
C17 C16 C21 119.7(3) . . ?
C12 C17 C16 119.9(3) . . ?
C12 C17 C18 123.3(3) . . ?
C16 C17 C18 116.8(3) . . ?
C19 C18 C17 119.5(3) . . ?
C18 C19 C20 124.2(4) . . ?
C21 C20 C19 118.2(4) . . ?
C20 C21 C16 121.4(4) . . ?
C4 C22 C4 114.7(3) . 2_454 ?
Cl3 Co1 Cl3 110.53(9) 2_554 . ?
Cl3 Co1 Cl2 111.44(5) 2_554 2_554 ?
Cl3 Co1 Cl2 106.53(5) . 2_554 ?
Cl3 Co1 Cl2 106.53(5) 2_554 . ?
Cl3 Co1 Cl2 111.44(5) . . ?
Cl2 Co1 Cl2 110.44(8) 2_554 . ?

_refine_diff_density_max         0.769
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1577470'
_audit_update_record             
;
2017-11-20 deposited with the CCDC.
2017-12-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H48 Cd Cl4 N2'
_chemical_formula_weight         847.03

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   16.920(3)
_cell_length_b                   16.352(3)
_cell_length_c                   16.032(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.205(2)
_cell_angle_gamma                90
_cell_volume                     4076.8(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3598
_cell_measurement_theta_min      4.982
_cell_measurement_theta_max      46.210

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_F_000             1744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.830
_shelx_estimated_absorpt_T_min   0.852
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12520
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.807
_diffrn_reflns_theta_max         27.528
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4667
_reflns_number_gt                3576
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0687P)²+6.3744P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4667
_refine_ls_number_parameters     249
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1457
_refine_ls_wR_factor_gt          0.1363
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

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
N1 N -0.1908(2) 0.4460(2) -0.1571(2) 0.0434(7) Uani 1 1 d . . . . .
C1 C -0.2692(2) 0.4959(2) -0.1828(3) 0.0411(8) Uani 1 1 d . . . . .
C2 C -0.2677(2) 0.5643(2) -0.1303(3) 0.0495(9) Uani 1 1 d . . . . .
C3 C -0.3435(3) 0.6083(3) -0.1533(3) 0.0571(11) Uani 1 1 d . . . . .
C4 C -0.4183(2) 0.5864(2) -0.2259(4) 0.0596(11) Uani 1 1 d . . . . .
C5 C -0.4158(3) 0.5184(2) -0.2765(3) 0.0549(10) Uani 1 1 d . . . . .
C6 C -0.3424(2) 0.4714(2) -0.2567(3) 0.0446(8) Uani 1 1 d . . . . .
C7 C -0.3463(3) 0.3996(3) -0.3168(3) 0.0536(10) Uani 1 1 d D . . . .
C8 C -0.3520(6) 0.4231(5) -0.4094(5) 0.0886(18) Uani 1 1 d . . . . .
C9 C -0.1885(3) 0.5927(3) -0.0504(4) 0.0633(12) Uani 1 1 d . . . . .
C10 C -0.1611(4) 0.6774(4) -0.0567(5) 0.109(2) Uani 1 1 d . . . . .
H10A H -0.1109 0.6900 -0.0035 0.163 Uiso 1 1 calc R U . . .
H10B H -0.1481 0.6827 -0.1095 0.163 Uiso 1 1 calc R U . . .
H10C H -0.2066 0.7144 -0.0611 0.163 Uiso 1 1 calc R U . . .
C11 C -0.1746(3) 0.3849(3) -0.0814(3) 0.0688(7) Uani 1 1 d . U . . .
H11A H -0.1807 0.4120 -0.0304 0.083 Uiso 1 1 calc R U . . .
H11B H -0.1160 0.3649 -0.0612 0.083 Uiso 1 1 calc R U . . .
C12 C -0.2373(3) 0.3115(3) -0.1113(3) 0.0688(7) Uani 1 1 d . U . . .
C13 C -0.2186(3) 0.2446(3) -0.1531(3) 0.0688(7) Uani 1 1 d . U . . .
H13 H -0.1672 0.2460 -0.1613 0.083 Uiso 1 1 calc R U . . .
C14 C -0.2697(6) 0.1751(4) -0.1840(4) 0.108(2) Uani 1 1 d . U . . .
H14 H -0.2538 0.1316 -0.2115 0.130 Uiso 1 1 calc R U . . .
C15 C -0.3513(5) 0.1755(4) -0.1699(4) 0.105(2) Uani 1 1 d . U . . .
H15 H -0.3907 0.1329 -0.1905 0.126 Uiso 1 1 calc R U . . .
C16 C -0.3662(2) 0.24221(17) -0.1246(2) 0.0737(15) Uani 1 1 d G U . . .
C17 C -0.4397(2) 0.2363(2) -0.1063(3) 0.105(2) Uani 1 1 d G U . . .
H17 H -0.4751 0.1907 -0.1255 0.126 Uiso 1 1 calc R U . . .
C18 C -0.4604(2) 0.2987(3) -0.0595(3) 0.116(3) Uani 1 1 d DG U . . .
C19 C -0.4075(2) 0.3669(2) -0.0310(3) 0.100(2) Uani 1 1 d G U . . .
H19 H -0.4213 0.4086 0.0004 0.119 Uiso 1 1 calc R U . . .
C20 C -0.3339(2) 0.37277(16) -0.0492(2) 0.0704(9) Uani 1 1 d G U . . .
H20 H -0.2985 0.4184 -0.0301 0.085 Uiso 1 1 calc R U . . .
C21 C -0.31325(19) 0.31042(19) -0.0961(2) 0.0704(9) Uani 1 1 d G U . . .
C22 C -0.5000 0.6365(5) -0.2500 0.083(3) Uani 1 2 d S T P . .
Cd1 Cd 0.0000 0.43029(3) -0.2500 0.05046(16) Uani 1 2 d S T P . .
Cl1 Cl 0.00898(7) 0.51600(7) -0.37279(8) 0.0607(3) Uani 1 1 d . . . . .
Cl2 Cl -0.13037(7) 0.34702(8) -0.29800(9) 0.0705(3) Uani 1 1 d . . . . .
H3A H -0.344(3) 0.653(3) -0.115(3) 0.051(11) Uiso 1 1 d . . . . .
H5A H -0.466(3) 0.502(2) -0.330(3) 0.049(11) Uiso 1 1 d . . . . .
H7A H -0.392(2) 0.367(2) -0.321(3) 0.061(12) Uiso 1 1 d D . . . .
H7B H -0.302(2) 0.362(2) -0.293(3) 0.062(13) Uiso 1 1 d D . . . .
H8A H -0.357(5) 0.378(5) -0.452(5) 0.14(3) Uiso 1 1 d . . . . .
H8B H -0.299(4) 0.449(4) -0.403(4) 0.10(2) Uiso 1 1 d . . . . .
H8C H -0.396(4) 0.457(3) -0.435(4) 0.075(17) Uiso 1 1 d . . . . .
H9A H -0.205(4) 0.594(3) 0.004(4) 0.100(19) Uiso 1 1 d . . . . .
H9B H -0.144(3) 0.552(3) -0.033(3) 0.071(14) Uiso 1 1 d . . . . .
H18A H -0.516(3) 0.289(4) -0.055(5) 0.15(3) Uiso 1 1 d D . . . .
H1N H -0.146(3) 0.476(3) -0.140(3) 0.047(11) Uiso 1 1 d . . . . .
H2N H -0.190(3) 0.417(2) -0.202(3) 0.046(12) Uiso 1 1 d . . . . .
H22A H -0.489(4) 0.667(3) -0.203(4) 0.09(2) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.472(4) . ?
N1 C11 1.512(5) . ?
C1 C6 1.393(5) . ?
C1 C2 1.394(5) . ?
C2 C3 1.388(6) . ?
C2 C9 1.517(6) . ?
C3 C4 1.387(6) . ?
C4 C5 1.387(6) . ?
C4 C22 1.520(5) . ?
C5 C6 1.386(6) . ?
C6 C7 1.504(6) . ?
C7 C8 1.499(8) . ?
C9 C10 1.476(8) . ?
C11 C12 1.547(7) . ?
C12 C13 1.384(7) . ?
C12 C21 1.399(6) . ?
C13 C14 1.396(8) . ?
C14 C15 1.484(11) . ?
C15 C16 1.387(8) . ?
C16 C17 1.3900 . ?
C16 C21 1.3900 . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C20 C21 1.3900 . ?
C22 C4 1.519(6) 2_454 ?
Cd1 Cl2 2.4443(11) . ?
Cd1 Cl2 2.4443(11) 2_554 ?
Cd1 Cl1 2.4694(11) . ?
Cd1 Cl1 2.4694(11) 2_554 ?

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
C1 N1 C11 116.7(3) . . ?
C6 C1 C2 122.9(3) . . ?
C6 C1 N1 118.8(3) . . ?
C2 C1 N1 118.3(3) . . ?
C3 C2 C1 117.4(4) . . ?
C3 C2 C9 118.8(4) . . ?
C1 C2 C9 123.8(4) . . ?
C4 C3 C2 122.1(4) . . ?
C5 C4 C3 118.0(4) . . ?
C5 C4 C22 121.2(4) . . ?
C3 C4 C22 120.8(4) . . ?
C6 C5 C4 122.8(4) . . ?
C5 C6 C1 116.8(4) . . ?
C5 C6 C7 118.5(4) . . ?
C1 C6 C7 124.7(3) . . ?
C8 C7 C6 113.8(4) . . ?
C10 C9 C2 115.2(5) . . ?
N1 C11 C12 112.2(4) . . ?
C13 C12 C21 118.4(4) . . ?
C13 C12 C11 120.2(5) . . ?
C21 C12 C11 121.4(4) . . ?
C12 C13 C14 126.1(6) . . ?
C13 C14 C15 115.1(6) . . ?
C16 C15 C14 117.1(6) . . ?
C15 C16 C17 114.7(4) . . ?
C15 C16 C21 125.3(4) . . ?
C17 C16 C21 120.0 . . ?
C18 C17 C16 120.0 . . ?
C17 C18 C19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C19 C20 C21 120.0 . . ?
C20 C21 C16 120.0 . . ?
C20 C21 C12 121.9(3) . . ?
C16 C21 C12 118.0(3) . . ?
C4 C22 C4 114.8(6) 2_454 . ?
Cl2 Cd1 Cl2 112.29(6) . 2_554 ?
Cl2 Cd1 Cl1 113.36(4) . . ?
Cl2 Cd1 Cl1 103.64(4) 2_554 . ?
Cl2 Cd1 Cl1 103.64(4) . 2_554 ?
Cl2 Cd1 Cl1 113.36(4) 2_554 2_554 ?
Cl1 Cd1 Cl1 110.84(6) . 2_554 ?

_refine_diff_density_max         1.032
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_salt
_database_code_depnum_ccdc_archive 'CCDC 1577473'
_audit_update_record             
;
2017-11-20 deposited with the CCDC.
2017-12-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H48 Cl2 N2 O2'
_chemical_formula_weight         719.75

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3233(12)
_cell_length_b                   11.3295(11)
_cell_length_c                   16.0792(16)
_cell_angle_alpha                92.539(3)
_cell_angle_beta                 95.904(3)
_cell_angle_gamma                96.359(3)
_cell_volume                     2036.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7676
_cell_measurement_theta_min      6.090
_cell_measurement_theta_max      52.982

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_F_000             764
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.197
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71076
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14322
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.045
_diffrn_reflns_theta_max         26.543
_diffrn_reflns_theta_full        25.243
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             8229
_reflns_number_gt                5629
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1800P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8229
_refine_ls_number_parameters     476
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.1693
_refine_ls_R_factor_gt           0.1368
_refine_ls_wR_factor_ref         0.4515
_refine_ls_wR_factor_gt          0.4093
_refine_ls_goodness_of_fit_ref   1.970
_refine_ls_restrained_S_all      1.993
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.010

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
Cl1 Cl 0.51938(12) 0.34871(11) 0.43296(9) 0.0670(5) Uani 1 1 d . . . . .
C0AA C 0.7809(4) 0.6243(3) 0.4379(2) 0.0407(9) Uani 1 1 d . . . . .
N2 N 0.6496(3) 0.6043(4) 0.4298(2) 0.0454(8) Uani 1 1 d . . . . .
C5AA C 0.8392(4) 0.7193(3) 0.4898(2) 0.0431(9) Uani 1 1 d . . . . .
C6AA C 0.9641(4) 0.5761(4) 0.3944(3) 0.0518(11) Uani 1 1 d . . . . .
N5 N 1.3450(4) 0.6349(5) 0.1271(3) 0.0591(11) Uani 1 1 d . . . . .
C7AA C 1.2822(4) 0.5538(4) 0.2579(3) 0.0506(10) Uani 1 1 d . . . . .
C8AA C 0.9641(4) 0.7393(4) 0.4918(3) 0.0469(10) Uani 1 1 d . . . . .
C9AA C 0.8415(4) 0.5512(4) 0.3894(3) 0.0477(10) Uani 1 1 d . . . . .
C0BA C 1.0276(4) 0.6695(4) 0.4441(3) 0.0472(10) Uani 1 1 d . . . . .
C1AA C 1.2089(4) 0.6795(4) 0.3630(3) 0.0519(11) Uani 1 1 d . . . . .
C2AA C 1.2948(4) 0.6510(4) 0.2081(3) 0.0493(10) Uani 1 1 d . . . . .
C3AA C 1.2632(5) 0.7622(4) 0.2330(3) 0.0578(12) Uani 1 1 d . . . . .
C4AA C 0.7766(5) 0.4492(5) 0.3317(3) 0.0626(13) Uani 1 1 d . . . . .
H4A1 H 0.7292 0.3969 0.3649 0.075 Uiso 1 1 calc R U . . .
H4A2 H 0.7216 0.4819 0.2911 0.075 Uiso 1 1 calc R U . . .
C14 C 1.2408(4) 0.5714(4) 0.3353(3) 0.0547(11) Uani 1 1 d . . . . .
C15 C 1.2186(4) 0.7724(4) 0.3099(3) 0.0538(11) Uani 1 1 d . . . . .
H15 H 1.1942 0.8447 0.3266 0.065 Uiso 1 1 calc R U . . .
C16 C 0.6958(5) 0.8557(5) 0.3251(3) 0.0609(13) Uani 1 1 d . . . . .
C17 C 1.1628(4) 0.6950(5) 0.4469(3) 0.0591(12) Uani 1 1 d . . . . .
C18 C 0.5853(5) 0.6550(5) 0.3536(3) 0.0604(13) Uani 1 1 d . . . . .
C19 C 0.7758(5) 0.8003(5) 0.5427(3) 0.0642(13) Uani 1 1 d . . . . .
H19A H 0.6969 0.8048 0.5141 0.077 Uiso 1 1 calc R U . . .
H19B H 0.7651 0.7634 0.5951 0.077 Uiso 1 1 calc R U . . .
C20 C 1.3139(5) 0.4310(5) 0.2344(5) 0.0659(14) Uani 1 1 d . . . . .
C21 C 0.5978(5) 0.7918(5) 0.3562(3) 0.0614(13) Uani 1 1 d . . . . .
C22 C 0.5145(5) 0.8517(6) 0.3910(4) 0.0745(16) Uani 1 1 d . . . . .
H22 H 0.4508 0.8082 0.4121 0.089 Uiso 1 1 calc R U . . .
C23 C 0.7824(5) 0.8001(6) 0.2854(3) 0.0716(15) Uani 1 1 d . . . . .
H23 H 0.7746 0.7178 0.2765 0.086 Uiso 1 1 calc R U . . .
C25 C 0.7063(7) 0.9808(5) 0.3330(4) 0.0799(18) Uani 1 1 d . . . . .
C26 C 0.8522(6) 0.3765(5) 0.2856(4) 0.0818(18) Uani 1 1 d . . . . .
H26A H 0.8023 0.3151 0.2513 0.123 Uiso 1 1 calc R U . . .
H26B H 0.8978 0.4262 0.2508 0.123 Uiso 1 1 calc R U . . .
H26C H 0.9055 0.3410 0.3248 0.123 Uiso 1 1 calc R U . . .
C28 C 1.0200(7) 0.5972(8) 0.0934(4) 0.108(3) Uani 1 1 d D U . . .
H28 H 1.0635 0.5438 0.1220 0.130 Uiso 1 1 calc DR U . . .
C31 C 0.9066(7) 0.6089(7) 0.1042(5) 0.096(2) Uani 1 1 d . U . . .
H31 H 0.8684 0.5575 0.1391 0.115 Uiso 1 1 calc R U . . .
C43 C 0.8413(8) 0.6945(8) 0.0657(5) 0.1017(10) Uani 1 1 d D . . . .
H43 H 0.7637 0.6991 0.0787 0.122 Uiso 1 1 calc R U . . .
C47 C 0.8846(8) 0.7680(8) 0.0125(5) 0.1017(10) Uani 1 1 d D . . . .
H47 H 0.8380 0.8209 -0.0140 0.122 Uiso 1 1 calc R U . . .
C24 C 1.0000(8) 0.7637(8) -0.0022(5) 0.1017(10) Uani 1 1 d D . . . .
C59 C 1.0714(8) 0.6778(7) 0.0313(5) 0.1017(10) Uani 1 1 d D . . . .
C46 C 1.1866(8) 0.6749(7) 0.0137(4) 0.095(2) Uani 1 1 d . U . . .
C38 C 1.2232(8) 0.7445(8) -0.0453(5) 0.1017(10) Uani 1 1 d . . . . .
H38 H 1.2962 0.7318 -0.0638 0.122 Uiso 1 1 calc R U . . .
C30 C 1.1639(8) 0.8371(8) -0.0842(5) 0.1017(10) Uani 1 1 d . . . . .
H30 H 1.1994 0.8874 -0.1210 0.122 Uiso 1 1 calc R U . . .
C33 C 1.0499(8) 0.8456(8) -0.0626(5) 0.1017(10) Uani 1 1 d D . . . .
H33 H 1.0048 0.9022 -0.0858 0.122 Uiso 1 1 calc R U . . .
C29 C 1.2580(6) 0.5763(6) 0.0558(4) 0.085(2) Uani 1 1 d D U . . .
H29A H 1.2029 0.5158 0.0767 0.102 Uiso 1 1 calc DR U . . .
H29B H 1.3009 0.5384 0.0148 0.102 Uiso 1 1 calc R U . . .
C34 C 0.8788(7) 0.8693(7) 0.2598(4) 0.091(2) Uani 1 1 d . . . . .
H34 H 0.9350 0.8316 0.2335 0.109 Uiso 1 1 calc R U . . .
C36 C 1.2035(8) 0.3365(6) 0.2214(6) 0.103(2) Uani 1 1 d . . . . .
H36A H 1.2280 0.2606 0.2066 0.154 Uiso 1 1 calc R U . . .
H36B H 1.1660 0.3318 0.2722 0.154 Uiso 1 1 calc R U . . .
H36C H 1.1478 0.3585 0.1772 0.154 Uiso 1 1 calc R U . . .
C39 C 1.2815(8) 0.8693(6) 0.1817(4) 0.087(2) Uani 1 1 d . . . . .
H39A H 1.3639 0.9039 0.1953 0.104 Uiso 1 1 calc R U . . .
H39B H 1.2730 0.8408 0.1234 0.104 Uiso 1 1 calc R U . . .
C40 C 0.6203(10) 1.0407(7) 0.3685(5) 0.102(3) Uani 1 1 d . . . . .
H40 H 0.6287 1.1234 0.3739 0.122 Uiso 1 1 calc R U . . .
C41 C 0.5219(9) 0.9742(8) 0.3957(5) 0.102(3) Uani 1 1 d . . . . .
H41 H 0.4617 1.0121 0.4169 0.122 Uiso 1 1 calc R U . . .
C42 C 0.8145(11) 1.0467(7) 0.3068(6) 0.121(4) Uani 1 1 d . . . . .
H42 H 0.8270 1.1291 0.3150 0.146 Uiso 1 1 calc R U . . .
C45 C 1.2100(14) 0.9612(9) 0.1878(8) 0.174(6) Uani 1 1 d . . . . .
H45A H 1.2336 1.0220 0.1511 0.261 Uiso 1 1 calc R U . . .
H45B H 1.1278 0.9307 0.1720 0.261 Uiso 1 1 calc R U . . .
H45C H 1.2192 0.9943 0.2444 0.261 Uiso 1 1 calc R U . . .
C49 C 0.8954(10) 0.9889(10) 0.2711(6) 0.114(3) Uani 1 1 d . . . . .
H49 H 0.9631 1.0315 0.2542 0.137 Uiso 1 1 calc R U . . .
C9 C 0.8324(8) 0.9193(8) 0.5618(9) 0.159(5) Uani 1 1 d . . . . .
H9A H 0.7841 0.9620 0.5955 0.238 Uiso 1 1 calc R U . . .
H9B H 0.9097 0.9170 0.5921 0.238 Uiso 1 1 calc R U . . .
H9C H 0.8413 0.9586 0.5108 0.238 Uiso 1 1 calc R U . . .
Cl2 Cl 0.57900(13) 0.52364(15) 0.13341(9) 0.0761(5) Uani 1 1 d . . . . .
C27 C 0.4828(7) 0.8200(6) 0.0530(4) 0.0801(18) Uani 1 1 d . . . . .
O51 O 0.5763(14) 0.8811(17) 0.0870(9) 0.264(7) Uani 1 1 d . . . . .
C35 C 0.4770(9) 0.2647(7) 0.1013(5) 0.102(2) Uani 1 1 d . . . . .
O37 O 0.5158(12) 0.2141(11) 0.1771(10) 0.232(5) Uani 1 1 d . . . . .
H2A H 0.631(5) 0.633(5) 0.475(4) 0.064(16) Uiso 1 1 d . . . . .
H2B H 0.626(4) 0.534(5) 0.422(3) 0.040(12) Uiso 1 1 d . . . . .
H6AA H 0.995(7) 0.521(7) 0.359(5) 0.10(2) Uiso 1 1 d . . . . .
H8AA H 1.000(4) 0.805(4) 0.524(3) 0.035(10) Uiso 1 1 d . . . . .
H14 H 1.240(4) 0.505(4) 0.380(3) 0.037(10) Uiso 1 1 d . . . . .
H17A H 1.192(5) 0.778(5) 0.465(3) 0.059(14) Uiso 1 1 d . . . . .
H17B H 1.209(7) 0.652(6) 0.488(5) 0.10(2) Uiso 1 1 d . . . . .
H18A H 0.515(5) 0.644(5) 0.361(3) 0.051(13) Uiso 1 1 d . . . . .
H18B H 0.616(4) 0.607(4) 0.308(3) 0.038(10) Uiso 1 1 d . . . . .
H20A H 1.361(6) 0.398(5) 0.277(4) 0.067(16) Uiso 1 1 d . . . . .
H20B H 1.340(6) 0.411(5) 0.184(4) 0.076(18) Uiso 1 1 d . . . . .
H1N H 1.418(5) 0.590(4) 0.128(3) 0.051(12) Uiso 1 1 d . . . . .
H2N H 1.360(5) 0.689(5) 0.110(3) 0.047(16) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C0AA C5AA 1.393(6) . ?
C0AA C9AA 1.395(6) . ?
C0AA N2 1.470(5) . ?
N2 C18 1.527(7) . ?
C5AA C8AA 1.404(6) . ?
C5AA C19 1.510(6) . ?
C6AA C9AA 1.379(6) . ?
C6AA C0BA 1.383(6) . ?
N5 C2AA 1.486(6) . ?
N5 C29 1.511(8) . ?
C7AA C14 1.388(7) . ?
C7AA C2AA 1.394(7) . ?
C7AA C20 1.516(7) . ?
C8AA C0BA 1.385(6) . ?
C9AA C4AA 1.520(6) . ?
C0BA C17 1.522(6) . ?
C1AA C14 1.383(7) . ?
C1AA C15 1.386(7) . ?
C1AA C17 1.505(7) . ?
C2AA C3AA 1.400(6) . ?
C3AA C15 1.388(7) . ?
C3AA C39 1.504(8) . ?
C4AA C26 1.481(8) . ?
C16 C21 1.405(7) . ?
C16 C25 1.408(8) . ?
C16 C23 1.413(8) . ?
C18 C21 1.539(8) . ?
C19 C9 1.433(9) . ?
C20 C36 1.543(9) . ?
C21 C22 1.370(8) . ?
C22 C41 1.380(11) . ?
C23 C34 1.381(9) . ?
C25 C40 1.400(12) . ?
C25 C42 1.473(13) . ?
C28 C31 1.332(11) . ?
C28 C59 1.501(8) . ?
C31 C43 1.410(12) . ?
C43 C47 1.314(10) . ?
C47 C24 1.357(11) . ?
C24 C59 1.423(12) . ?
C24 C33 1.483(10) . ?
C59 C46 1.367(12) . ?
C46 C38 1.331(11) . ?
C46 C29 1.586(10) . ?
C38 C30 1.439(12) . ?
C30 C33 1.383(12) . ?
C34 C49 1.349(13) . ?
C39 C45 1.395(11) . ?
C40 C41 1.395(12) . ?
C42 C49 1.343(14) . ?
C27 O51 1.259(19) . ?
C35 O37 1.419(16) . ?

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
C5AA C0AA C9AA 122.7(4) . . ?
C5AA C0AA N2 118.9(4) . . ?
C9AA C0AA N2 118.3(4) . . ?
C0AA N2 C18 116.0(3) . . ?
C0AA C5AA C8AA 116.9(4) . . ?
C0AA C5AA C19 123.9(4) . . ?
C8AA C5AA C19 119.3(4) . . ?
C9AA C6AA C0BA 123.1(4) . . ?
C2AA N5 C29 115.4(5) . . ?
C14 C7AA C2AA 117.7(4) . . ?
C14 C7AA C20 117.8(5) . . ?
C2AA C7AA C20 124.5(5) . . ?
C0BA C8AA C5AA 122.3(4) . . ?
C6AA C9AA C0AA 117.2(4) . . ?
C6AA C9AA C4AA 120.6(4) . . ?
C0AA C9AA C4AA 122.2(4) . . ?
C6AA C0BA C8AA 117.8(4) . . ?
C6AA C0BA C17 121.4(4) . . ?
C8AA C0BA C17 120.8(4) . . ?
C14 C1AA C15 117.5(4) . . ?
C14 C1AA C17 121.2(5) . . ?
C15 C1AA C17 121.3(4) . . ?
C7AA C2AA C3AA 121.9(4) . . ?
C7AA C2AA N5 118.2(4) . . ?
C3AA C2AA N5 119.9(4) . . ?
C15 C3AA C2AA 117.3(5) . . ?
C15 C3AA C39 120.2(4) . . ?
C2AA C3AA C39 122.4(5) . . ?
C26 C4AA C9AA 116.5(5) . . ?
C1AA C14 C7AA 122.7(5) . . ?
C1AA C15 C3AA 122.9(4) . . ?
C21 C16 C25 118.0(6) . . ?
C21 C16 C23 123.0(5) . . ?
C25 C16 C23 119.0(6) . . ?
C1AA C17 C0BA 113.9(4) . . ?
N2 C18 C21 114.0(4) . . ?
C9 C19 C5AA 117.1(5) . . ?
C7AA C20 C36 112.6(5) . . ?
C22 C21 C16 119.9(5) . . ?
C22 C21 C18 119.8(5) . . ?
C16 C21 C18 120.3(5) . . ?
C21 C22 C41 122.3(7) . . ?
C34 C23 C16 119.3(7) . . ?
C40 C25 C16 121.5(7) . . ?
C40 C25 C42 120.9(7) . . ?
C16 C25 C42 117.5(7) . . ?
C31 C28 C59 114.3(9) . . ?
C28 C31 C43 123.9(8) . . ?
C47 C43 C31 123.2(9) . . ?
C43 C47 C24 117.3(9) . . ?
C47 C24 C59 123.3(8) . . ?
C47 C24 C33 118.0(8) . . ?
C59 C24 C33 118.5(8) . . ?
C46 C59 C24 121.6(8) . . ?
C46 C59 C28 120.6(8) . . ?
C24 C59 C28 117.6(8) . . ?
C38 C46 C59 116.8(8) . . ?
C38 C46 C29 125.6(8) . . ?
C59 C46 C29 117.0(7) . . ?
C46 C38 C30 128.0(9) . . ?
C33 C30 C38 114.8(8) . . ?
C30 C33 C24 119.5(8) . . ?
N5 C29 C46 108.7(5) . . ?
C49 C34 C23 123.1(8) . . ?
C45 C39 C3AA 120.4(7) . . ?
C41 C40 C25 118.8(7) . . ?
C22 C41 C40 119.5(7) . . ?
C49 C42 C25 120.6(7) . . ?
C42 C49 C34 120.2(8) . . ?

_refine_diff_density_max         2.018
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.099

