# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_rr588b_rph_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2282568'
loop_
_audit_author_name
_audit_author_address
'Maryana Kraft'
;University of Augsburg
Germany
;
_audit_update_record             
;
2023-07-18 deposited with the CCDC.	2024-03-01 downloaded from the CCDC.
;

# start Validation Reply Form

_vrf_PLAT241_mo_rr588b_rph_0m_a_sq 
;
PROBLEM: High ?MainMol? Ueq as Compared to Neighbors of O1 Check


RESPONSE: High Ueq for O1 is probably due to a slight disorder 
	of perchlorate anions in the structure.

;

_vrf_PLAT242_mo_rr588b_rph_0m_a_sq 
;
PROBLEM: Low ?MainMol? Ueq as Compared to Neighbors of Cu1 Check
	
RESPONSE: Ueq for Cu1 is much lower than Ueq for the neighboring 
	probably disordered ClO4- anion

;

# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C63 H78 Cl Cu N6 O7'
_chemical_formula_weight         1130.30

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'

_space_group_crystal_system      cubic
_space_group_IT_number           198
_space_group_name_H-M_alt        'P 21 3'
_space_group_name_Hall           'P 2ac 2ab 3'

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

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

_cell_length_a                   18.3042(2)
_cell_length_b                   18.3042(2)
_cell_length_c                   18.3042(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6132.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5655
_cell_measurement_theta_min      2.488
_cell_measurement_theta_max      26.629

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_F_000             2400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.455
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6860
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture APEX 3'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21202
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.488
_diffrn_reflns_theta_max         26.978
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4482
_reflns_number_gt                3915
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.830
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1070P)²+11.8238P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1529 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(8)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         4482
_refine_ls_number_parameters     240
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0701
_refine_ls_wR_factor_ref         0.1952
_refine_ls_wR_factor_gt          0.1848
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.31172(3) 0.31172(3) 0.31172(3) 0.0177(3) Uani 1 3 d S T P . .
Cl1 Cl 0.42968(15) 0.42968(15) 0.42968(15) 0.0947(18) Uani 1 3 d S T P . .
O3 O 0.2528(4) 0.4850(4) 0.4527(4) 0.0615(18) Uani 1 1 d . . . . .
H3A H 0.292036 0.483663 0.428996 0.074 Uiso 1 1 calc R U . . .
C1 C 0.1902(3) 0.3987(3) 0.5934(3) 0.0244(11) Uani 1 1 d . . . . .
H1 H 0.232705 0.416868 0.569747 0.029 Uiso 1 1 calc R U . . .
N1 N 0.2473(3) 0.2836(3) 0.3951(3) 0.0202(9) Uani 1 1 d . . . . .
C2 C 0.1551(3) 0.3365(3) 0.5658(3) 0.0237(12) Uani 1 1 d . . . . .
O2 O 0.4101(7) 0.5058(5) 0.4295(7) 0.129(5) Uani 1 1 d . . . . .
N2 N 0.2275(3) 0.3304(3) 0.4509(3) 0.0226(10) Uani 1 1 d . . . . .
H2 H 0.242342 0.376024 0.453841 0.027 Uiso 1 1 calc R U . . .
C5 C 0.2120(3) 0.2217(3) 0.4117(3) 0.0221(12) Uani 1 1 d . . . . .
C4 C 0.1718(3) 0.2270(3) 0.4764(3) 0.0258(13) Uani 1 1 d . . . . .
C3 C 0.1826(3) 0.2982(3) 0.5010(3) 0.0252(12) Uani 1 1 d . . . . .
O1 O 0.3909(4) 0.3909(4) 0.3909(4) 0.120(7) Uani 1 3 d S T P . .
C9 C 0.2092(5) 0.1043(4) 0.5108(4) 0.0408(18) Uani 1 1 d . . . . .
H9A H 0.193868 0.055193 0.527564 0.049 Uiso 1 1 calc R U . . .
H9AB H 0.238994 0.127644 0.549453 0.049 Uiso 1 1 calc R U . . .
C8 C 0.1419(4) 0.1523(4) 0.4906(4) 0.0343(15) Uani 1 1 d . . . . .
H8 H 0.099312 0.149569 0.524695 0.041 Uiso 1 1 calc R U . . .
C7 C 0.1272(4) 0.1274(4) 0.4098(4) 0.0322(14) Uani 1 1 d . . . . .
C6 C 0.2066(4) 0.1452(3) 0.3831(3) 0.0279(14) Uani 1 1 d . . . . .
C10 C 0.2524(4) 0.0996(4) 0.4373(4) 0.0388(16) Uani 1 1 d . . . . .
H10A H 0.302038 0.120330 0.442732 0.047 Uiso 1 1 calc R U . . .
H10B H 0.256511 0.048338 0.420578 0.047 Uiso 1 1 calc R U . . .
C11 C 0.1063(5) 0.0460(4) 0.4033(4) 0.046(2) Uani 1 1 d . . . . .
H11A H 0.105704 0.031791 0.351661 0.069 Uiso 1 1 calc R U . . .
H11B H 0.057701 0.038334 0.424441 0.069 Uiso 1 1 calc R U . . .
H11C H 0.142125 0.016200 0.429600 0.069 Uiso 1 1 calc R U . . .
C12 C 0.0682(4) 0.1698(4) 0.3728(4) 0.0414(17) Uani 1 1 d . . . . .
H12A H 0.068921 0.159268 0.320307 0.062 Uiso 1 1 calc R U . . .
H12B H 0.076182 0.222119 0.380648 0.062 Uiso 1 1 calc R U . . .
H12C H 0.020727 0.155697 0.393167 0.062 Uiso 1 1 calc R U . . .
C13 C 0.2262(4) 0.1317(4) 0.3041(4) 0.0381(16) Uani 1 1 d . . . . .
H13A H 0.215948 0.080626 0.291722 0.057 Uiso 1 1 calc R U . . .
H13B H 0.278226 0.141789 0.296680 0.057 Uiso 1 1 calc R U . . .
H13C H 0.197082 0.163862 0.272754 0.057 Uiso 1 1 calc R U . . .
C14 C 0.1264(7) 0.5160(9) 0.4475(9) 0.102(5) Uani 1 1 d . U . . .
H14A H 0.088055 0.537908 0.417321 0.153 Uiso 1 1 calc R U . . .
H14B H 0.127882 0.540438 0.495113 0.153 Uiso 1 1 calc R U . . .
H14C H 0.116044 0.463908 0.454531 0.153 Uiso 1 1 calc R U . . .
C15 C 0.1978(7) 0.5244(6) 0.4107(6) 0.070(3) Uani 1 1 d . . . . .
H15 H 0.194157 0.500611 0.361668 0.084 Uiso 1 1 calc R U . . .
C16 C 0.2220(5) 0.6028(5) 0.3988(4) 0.051(2) Uani 1 1 d . . . . .
C17 C 0.2767(5) 0.6171(5) 0.3461(5) 0.053(2) Uani 1 1 d . . . . .
H17 H 0.295901 0.577945 0.317972 0.063 Uiso 1 1 calc R U . . .
C18 C 0.3023(6) 0.6854(5) 0.3350(6) 0.062(2) Uani 1 1 d . . . . .
H18 H 0.340562 0.693402 0.300864 0.075 Uiso 1 1 calc R U . . .
C19 C 0.2742(7) 0.7418(6) 0.3715(6) 0.068(3) Uani 1 1 d . . . . .
H19 H 0.290741 0.789805 0.360850 0.081 Uiso 1 1 calc R U . . .
C20 C 0.2219(6) 0.7319(6) 0.4240(6) 0.064(3) Uani 1 1 d . . . . .
H20 H 0.204499 0.772418 0.451441 0.077 Uiso 1 1 calc R U . . .
C21 C 0.1943(7) 0.6620(6) 0.4370(5) 0.069(3) Uani 1 1 d . . . . .
H21 H 0.156589 0.655056 0.472034 0.083 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
Cu1 N1 1.997(5) . ?
Cu1 N1 1.997(5) 5 ?
Cu1 N1 1.997(5) 9 ?
Cl1 O1 1.228(13) . ?
Cl1 O2 1.439(10) . ?
Cl1 O2 1.439(10) 9 ?
Cl1 O2 1.439(10) 5 ?
O3 C15 1.457(13) . ?
C1 C2 1.392(8) 12_565 ?
C1 C2 1.402(8) . ?
N1 C5 1.339(8) . ?
N1 N2 1.380(7) . ?
C2 C3 1.467(8) . ?
N2 C3 1.366(7) . ?
C5 C4 1.397(8) . ?
C5 C6 1.498(7) . ?
C4 C3 1.393(8) . ?
C4 C8 1.495(8) . ?
C9 C8 1.559(11) . ?
C9 C10 1.563(10) . ?
C8 C7 1.571(9) . ?
C7 C12 1.492(11) . ?
C7 C11 1.544(9) . ?
C7 C6 1.567(9) . ?
C6 C13 1.510(9) . ?
C6 C10 1.544(10) . ?
C14 C15 1.479(16) . ?
C15 C16 1.516(14) . ?
C16 C21 1.386(13) . ?
C16 C17 1.417(12) . ?
C17 C18 1.350(14) . ?
C18 C19 1.332(14) . ?
C19 C20 1.368(16) . ?
C20 C21 1.397(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N1 119.77(2) . 5 ?
N1 Cu1 N1 119.77(2) . 9 ?
N1 Cu1 N1 119.77(2) 5 9 ?
O1 Cl1 O2 114.4(6) . . ?
O1 Cl1 O2 114.4(6) . 9 ?
O2 Cl1 O2 104.1(7) . 9 ?
O1 Cl1 O2 114.4(6) . 5 ?
O2 Cl1 O2 104.1(7) . 5 ?
O2 Cl1 O2 104.1(7) 9 5 ?
C2 C1 C2 120.7(6) 12_565 . ?
C5 N1 N2 103.4(4) . . ?
C5 N1 Cu1 132.5(4) . . ?
N2 N1 Cu1 124.1(4) . . ?
C1 C2 C1 119.3(6) 6_456 . ?
C1 C2 C3 119.1(5) 6_456 . ?
C1 C2 C3 121.5(5) . . ?
C3 N2 N1 112.8(4) . . ?
N1 C5 C4 112.8(5) . . ?
N1 C5 C6 138.1(5) . . ?
C4 C5 C6 109.0(5) . . ?
C3 C4 C5 105.3(5) . . ?
C3 C4 C8 148.3(6) . . ?
C5 C4 C8 106.1(5) . . ?
N2 C3 C4 105.7(5) . . ?
N2 C3 C2 122.9(5) . . ?
C4 C3 C2 131.4(5) . . ?
C8 C9 C10 103.0(5) . . ?
C4 C8 C9 105.5(6) . . ?
C4 C8 C7 99.4(5) . . ?
C9 C8 C7 101.3(6) . . ?
C12 C7 C11 106.6(6) . . ?
C12 C7 C6 115.0(6) . . ?
C11 C7 C6 114.0(6) . . ?
C12 C7 C8 113.6(6) . . ?
C11 C7 C8 113.3(6) . . ?
C6 C7 C8 94.3(5) . . ?
C5 C6 C13 118.2(5) . . ?
C5 C6 C10 104.2(5) . . ?
C13 C6 C10 113.4(6) . . ?
C5 C6 C7 98.5(5) . . ?
C13 C6 C7 119.0(6) . . ?
C10 C6 C7 101.0(5) . . ?
C6 C10 C9 104.4(6) . . ?
O3 C15 C14 108.5(9) . . ?
O3 C15 C16 110.0(8) . . ?
C14 C15 C16 115.0(11) . . ?
C21 C16 C17 117.2(9) . . ?
C21 C16 C15 124.1(9) . . ?
C17 C16 C15 118.6(9) . . ?
C18 C17 C16 121.3(9) . . ?
C19 C18 C17 120.5(10) . . ?
C18 C19 C20 121.4(10) . . ?
C19 C20 C21 119.6(10) . . ?
C16 C21 C20 119.9(10) . . ?

_refine_diff_density_max         1.309
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.091



####################################################################### 
# 
# 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_ks540a_7_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2282569'
loop_
_audit_author_name
_audit_author_address
'Maryana Kraft'
;University of Augsburg
Germany
;
_audit_update_record             
;
2023-07-18 deposited with the CCDC.	2024-03-01 downloaded from the CCDC.
;

# start Validation Reply Form


_vrf_SHFSU01_mo_ks540a_7_0m_a_sq 
;

PROBLEM: The absolute value of parameter shift to su 
	ratio > 0.20 Absolute value of the parameter 
	shift to su ratio given 0.806 Additional refinement 
	cycles may be required.

RESPONSE: : The crystals were very weakly diffracting.
	 This alert comes from non-converged refinement 
	of H-atoms of one of the methyl-groups. Many additional 
	refinement cycles did not improve this value
;


_vrf_THETM01_mo_ks540a_7_0m_a_sq 
;
PROBLEM: The value of sine(theta_max)/wavelength is less 
	than 0.550. Calculated sin(theta_max)/wavelength = 0.4549

RESPONSE: The crystals were very weakly diffracting. The reported 
	resolution is the best which could be obtained.
	The intensity statistics above this value were too bad.
;

_vrf_PLAT080_mo_ks540a_7_0m_a_sq 
;

PROBLEM: Maximum Shift/Error ............................ 0.81 Why ?

RESPONSE: : The crystals were very weakly diffracting.
	 This alert comes from non-converged refinement 
	of H-atoms of one of the methyl-groups. Many additional 
	refinement cycles did not improve this value
;


_vrf_PLAT084_mo_ks540a_7_0m_a_sq 
;

PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.36 Report

RESPONSE: : The crystals were very weakly diffracting.
	 Many weak reflections were used in the refinement.
	No better data could be obtained despite several attempts.
;


_vrf_PLAT090_mo_ks540a_7_0m_a_sq 
;

PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........ 4.51 Note

RESPONSE: The reflections to parameters ratio is low due to the large
	 number Of refined parameters and the very weakly diffracting 
	nature of the crystals. 
;


_vrf_PLAT341_mo_ks540a_7_0m_a_sq 
;

PROBLEM: Low Bond Precision on C-C Bonds ............... 0.04031 Ang.

RESPONSE: Bond Precision on C-C Bonds is low because of very weakly 
	diffracting crystal and low resolution of collected data.

;



# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H48 Cl Cu N6 O4'
_chemical_formula_weight         763.82

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   11.5467(12)
_cell_length_b                   17.9284(18)
_cell_length_c                   19.841(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4107.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    3291
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      14.93

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_F_000             1608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.641
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6424
_exptl_absorpt_correction_T_max  0.7282
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture APEX 3'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26992
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_av_R_equivalents  0.1162
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.272
_diffrn_reflns_theta_max         18.864
_diffrn_reflns_theta_full        18.864
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3244
_reflns_number_gt                2396
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.737
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'SAINT V8.40A'
_computing_data_reduction        'SAINT V8.40A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.2058P)²+22.5800P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 742 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(2)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         3244
_refine_ls_number_parameters     414
_refine_ls_number_restraints     568
_refine_ls_R_factor_all          0.1529
_refine_ls_R_factor_gt           0.1241
_refine_ls_wR_factor_ref         0.3559
_refine_ls_wR_factor_gt          0.3243
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.806
_refine_ls_shift/su_mean         0.019

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.1897(4) 0.6433(2) 0.66002(18) 0.1177(18) Uani 1 1 d . U . . .
N1 N 0.1667(18) 0.6970(7) 0.5801(5) 0.098(7) Uani 1 1 d G . . . .
N2 N 0.1842(19) 0.6582(7) 0.5185(7) 0.112(8) Uani 1 1 d G . . . .
H2 H 0.184016 0.609513 0.513201 0.134 Uiso 1 1 calc R U . . .
C7 C 0.2022(18) 0.7119(9) 0.4669(5) 0.097(8) Uani 1 1 d DG . . . .
C8 C 0.1957(18) 0.7839(8) 0.4966(6) 0.078(6) Uani 1 1 d G . . . .
C9 C 0.1738(18) 0.7746(7) 0.5666(6) 0.077(6) Uani 1 1 d G . . . .
N3 N 0.241(2) 0.4171(10) 0.2238(9) 0.143(9) Uani 1 1 d G . . . .
N4 N 0.2960(19) 0.4828(12) 0.2473(8) 0.121(7) Uani 1 1 d G . . . .
H4 H 0.369489 0.494340 0.241749 0.145 Uiso 1 1 calc R U . . .
C18 C 0.212(2) 0.5267(9) 0.2814(10) 0.135(10) Uani 1 1 d DG . . . .
C19 C 0.105(2) 0.4881(15) 0.2790(12) 0.156(12) Uani 1 1 d G . . . .
C20 C 0.122(2) 0.4203(13) 0.2433(12) 0.148(11) Uani 1 1 d G . . . .
N5 N 0.484(2) 0.8844(11) 0.2205(13) 0.153(11) Uani 1 1 d G . . . .
N6 N 0.429(2) 0.8467(13) 0.2746(10) 0.148(9) Uani 1 1 d G U . . .
H6 H 0.406093 0.866933 0.312850 0.177 Uiso 1 1 calc R U . . .
C29 C 0.416(2) 0.7706(12) 0.2562(12) 0.129(10) Uani 1 1 d DG . . . .
C30 C 0.463(2) 0.7613(12) 0.1907(12) 0.133(10) Uani 1 1 d G . . . .
C31 C 0.505(2) 0.8316(15) 0.1686(10) 0.171(14) Uani 1 1 d G . . . .
C1 C 0.2480(18) 0.5985(8) 0.3092(8) 0.108(9) Uani 1 1 d DG . . . .
C2 C 0.2073(16) 0.6205(9) 0.3720(8) 0.105(8) Uani 1 1 d G . . . .
H2A H 0.160962 0.587459 0.398001 0.126 Uiso 1 1 calc R U . . .
C3 C 0.2343(16) 0.6909(9) 0.3968(6) 0.091(7) Uani 1 1 d DG . . . .
C4 C 0.3020(16) 0.7392(7) 0.3588(8) 0.106(8) Uani 1 1 d G . . . .
H4A H 0.320507 0.787317 0.375797 0.128 Uiso 1 1 calc R U . . .
C5 C 0.3427(16) 0.7172(9) 0.2960(8) 0.099(7) Uani 1 1 d DG . . . .
C6 C 0.3157(17) 0.6468(10) 0.2711(6) 0.114(9) Uani 1 1 d G . . . .
H6A H 0.343512 0.631760 0.228182 0.137 Uiso 1 1 calc R U . . .
C10 C 0.162(2) 0.8439(13) 0.6000(12) 0.087(6) Uani 1 1 d D . . . .
C11 C 0.250(2) 0.8868(14) 0.5539(12) 0.099(6) Uani 1 1 d D . . . .
C12 C 0.188(2) 0.8632(15) 0.4867(11) 0.093(6) Uani 1 1 d D . . . .
H12 H 0.223837 0.882452 0.444230 0.111 Uiso 1 1 calc R U . . .
C13 C 0.067(2) 0.8892(17) 0.5004(12) 0.104(9) Uani 1 1 d D . . . .
H13A H 0.057621 0.942717 0.489307 0.125 Uiso 1 1 calc R U . . .
H13B H 0.009760 0.860035 0.473857 0.125 Uiso 1 1 calc R U . . .
C14 C 0.051(2) 0.8762(15) 0.5740(11) 0.090(7) Uani 1 1 d D . . . .
H14A H -0.014099 0.841003 0.581890 0.108 Uiso 1 1 calc R U . . .
H14B H 0.032950 0.923664 0.597277 0.108 Uiso 1 1 calc R U . . .
C15 C 0.186(3) 0.8458(15) 0.6731(13) 0.107(8) Uani 1 1 d . U . . .
H15A H 0.122013 0.822058 0.697470 0.160 Uiso 1 1 calc R U . . .
H15B H 0.193631 0.897747 0.687932 0.160 Uiso 1 1 calc R U . . .
H15C H 0.258103 0.818963 0.682459 0.160 Uiso 1 1 calc R U . . .
C16 C 0.243(4) 0.9793(16) 0.561(2) 0.176(17) Uani 1 1 d . . . . .
H16A H 0.162062 0.995299 0.557498 0.263 Uiso 1 1 calc R U . . .
H16B H 0.288908 1.002623 0.525678 0.263 Uiso 1 1 calc R U . . .
H16C H 0.273466 0.994205 0.605470 0.263 Uiso 1 1 calc R U . . .
C17 C 0.382(3) 0.860(3) 0.5624(18) 0.145(12) Uani 1 1 d . . . . .
H17A H 0.432976 0.893883 0.537973 0.218 Uiso 1 1 calc R U . . .
H17B H 0.389917 0.809302 0.544019 0.218 Uiso 1 1 calc R U . . .
H17C H 0.402274 0.859594 0.610266 0.218 Uiso 1 1 calc R U . . .
C21 C 0.019(4) 0.384(2) 0.2294(17) 0.169(10) Uani 1 1 d D . . . .
C22 C -0.031(5) 0.403(2) 0.302(2) 0.185(11) Uani 1 1 d D . . . .
C23 C -0.023(5) 0.489(2) 0.292(2) 0.191(12) Uani 1 1 d D . . . .
H23 H -0.050267 0.520938 0.330384 0.229 Uiso 1 1 calc R U . . .
C24 C 0.023(5) 0.298(2) 0.214(3) 0.23(2) Uani 1 1 d . . . . .
H24A H -0.052457 0.281802 0.195471 0.339 Uiso 1 1 calc R U . . .
H24B H 0.038575 0.270008 0.255349 0.339 Uiso 1 1 calc R U . . .
H24C H 0.083519 0.287281 0.180665 0.339 Uiso 1 1 calc R U . . .
C25 C -0.157(5) 0.387(3) 0.298(3) 0.229(17) Uani 1 1 d . U . . .
H25A H -0.196385 0.426293 0.273142 0.343 Uiso 1 1 calc R U . . .
H25B H -0.189194 0.383754 0.343927 0.343 Uiso 1 1 calc R U . . .
H25C H -0.168747 0.338854 0.275241 0.343 Uiso 1 1 calc R U . . .
C26 C 0.021(5) 0.359(3) 0.364(2) 0.200(15) Uani 1 1 d . U . . .
H26A H -0.021345 0.373225 0.405054 0.300 Uiso 1 1 calc R U . . .
H26B H 0.102830 0.372021 0.369246 0.300 Uiso 1 1 calc R U . . .
H26C H 0.012884 0.305645 0.356271 0.300 Uiso 1 1 calc R U . . .
C27 C -0.032(5) 0.443(2) 0.184(2) 0.188(13) Uani 1 1 d D U . . .
H27A H 0.024260 0.456001 0.148807 0.226 Uiso 1 1 calc R U . . .
H27B H -0.102249 0.422464 0.162205 0.226 Uiso 1 1 calc R U . . .
C28 C -0.064(5) 0.511(3) 0.223(3) 0.229(19) Uani 1 1 d D . . . .
H28A H -0.148423 0.520798 0.222416 0.275 Uiso 1 1 calc R U . . .
H28B H -0.022456 0.556017 0.206445 0.275 Uiso 1 1 calc R U . . .
C32 C 0.547(4) 0.836(2) 0.103(2) 0.166(11) Uani 1 1 d D . . . .
C33 C 0.576(3) 0.7502(19) 0.100(2) 0.152(9) Uani 1 1 d D . . . .
C34 C 0.457(3) 0.722(2) 0.1263(14) 0.124(8) Uani 1 1 d D . . . .
H34 H 0.447805 0.666657 0.129145 0.149 Uiso 1 1 calc R U . . .
C35 C 0.384(3) 0.760(2) 0.0752(16) 0.149(11) Uani 1 1 d D . . . .
H35A H 0.379314 0.729689 0.033649 0.179 Uiso 1 1 calc R U . . .
H35B H 0.304974 0.768104 0.092780 0.179 Uiso 1 1 calc R U . . .
C36 C 0.441(4) 0.831(2) 0.061(2) 0.191(16) Uani 1 1 d D . . . .
H36A H 0.388050 0.873166 0.072924 0.230 Uiso 1 1 calc R U . . .
H36B H 0.460451 0.835179 0.012919 0.230 Uiso 1 1 calc R U . . .
C37 C 0.623(4) 0.899(3) 0.083(2) 0.195(17) Uani 1 1 d . . . . .
H37A H 0.575417 0.941835 0.069507 0.293 Uiso 1 1 calc R U . . .
H37B H 0.671936 0.884077 0.044473 0.293 Uiso 1 1 calc R U . . .
H37C H 0.672776 0.913154 0.120729 0.293 Uiso 1 1 calc R U . . .
C38 C 0.595(4) 0.722(2) 0.0229(19) 0.160(13) Uani 1 1 d . U . . .
H38A H 0.678121 0.720321 0.012962 0.240 Uiso 1 1 calc R U . . .
H38B H 0.556566 0.756226 -0.008224 0.240 Uiso 1 1 calc R U . . .
H38C H 0.562108 0.671763 0.017668 0.240 Uiso 1 1 calc R U . . .
C39 C 0.671(4) 0.738(3) 0.143(2) 0.193(15) Uani 1 1 d . U . . .
H39A H 0.652877 0.756617 0.188199 0.289 Uiso 1 1 calc R U . . .
H39B H 0.738621 0.765541 0.125345 0.289 Uiso 1 1 calc R U . . .
H39C H 0.689008 0.685035 0.144843 0.289 Uiso 1 1 calc R U . . .
ClA Cl 0.4125(17) 1.0051(11) 0.3715(9) 0.112(9) Uiso 0.45(2) 1 d D . P . .
ClB Cl 0.536(2) 0.9875(13) 0.4130(13) 0.180(11) Uiso 0.55(2) 1 d D . P . .
O1 O 0.452(3) 0.9279(16) 0.3906(16) 0.201(12) Uiso 1 1 d D . . . .
O2 O 0.443(3) 1.0371(18) 0.4393(15) 0.201(12) Uiso 1 1 d D . . . .
O4A O 0.285(3) 1.011(4) 0.363(3) 0.17(2) Uiso 0.45(2) 1 d D . P . .
O4B O 0.619(4) 0.991(3) 0.473(2) 0.19(2) Uiso 0.55(2) 1 d D . P . .
O3 O 0.527(3) 1.019(4) 0.341(2) 0.39(3) Uiso 1 1 d 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
Cu N3 1.850(16) 2_565 ?
Cu N1 1.875(11) . ?
N1 N2 1.4200 . ?
N1 C9 1.4200 . ?
N2 C7 1.4200 . ?
N2 H2 0.8800 . ?
C7 C8 1.4200 . ?
C7 C3 1.488(13) . ?
C8 C9 1.4200 . ?
C8 C12 1.44(3) . ?
C9 C10 1.41(3) . ?
N3 N4 1.4200 . ?
N3 C20 1.4200 . ?
N4 C18 1.4200 . ?
N4 H4 0.8800 . ?
C18 C19 1.4200 . ?
C18 C1 1.459(16) . ?
C19 C20 1.4200 . ?
C19 C23 1.50(5) . ?
C20 C21 1.38(5) . ?
N5 N6 1.4200 . ?
N5 C31 1.4200 . ?
N6 C29 1.4200 . ?
N6 H6 0.8800 . ?
C29 C30 1.4200 . ?
C29 C5 1.501(17) . ?
C30 C31 1.4200 . ?
C30 C34 1.46(4) . ?
C31 C32 1.40(4) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C2 H2A 0.9500 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C4 H4A 0.9500 . ?
C5 C6 1.3900 . ?
C6 H6A 0.9500 . ?
C10 C15 1.48(3) . ?
C10 C14 1.50(2) . ?
C10 C11 1.57(2) . ?
C11 C12 1.57(2) . ?
C11 C17 1.60(4) . ?
C11 C16 1.67(4) . ?
C12 C13 1.50(2) . ?
C12 H12 1.0000 . ?
C13 C14 1.49(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
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 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 C27 1.50(3) . ?
C21 C22 1.59(3) . ?
C21 C24 1.59(5) . ?
C22 C25 1.49(6) . ?
C22 C23 1.56(3) . ?
C22 C26 1.58(6) . ?
C23 C28 1.49(3) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9879 . ?
C25 H25B 0.9882 . ?
C25 H25C 0.9880 . ?
C26 H26A 0.9801 . ?
C26 H26B 0.9801 . ?
C26 H26C 0.9801 . ?
C27 C28 1.50(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C32 C36 1.48(3) . ?
C32 C37 1.50(6) . ?
C32 C33 1.57(3) . ?
C33 C39 1.41(5) . ?
C33 C34 1.55(3) . ?
C33 C38 1.63(5) . ?
C34 C35 1.48(3) . ?
C34 H34 1.0000 . ?
C35 C36 1.46(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9801 . ?
C37 H37B 0.9801 . ?
C37 H37C 0.9801 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
ClA O3 1.47(3) . ?
ClA O4A 1.49(3) . ?
ClA O2 1.50(2) . ?
ClA O1 1.51(2) . ?
ClA ClB 1.68(3) . ?
ClB O2 1.49(2) . ?
ClB O1 1.50(2) . ?
ClB O4B 1.53(3) . ?
ClB O3 1.54(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cu N1 160.2(9) 2_565 . ?
N2 N1 C9 108.0 . . ?
N2 N1 Cu 117.2(8) . . ?
C9 N1 Cu 130.9(8) . . ?
N1 N2 C7 108.0 . . ?
N1 N2 H2 126.0 . . ?
C7 N2 H2 126.0 . . ?
C8 C7 N2 108.0 . . ?
C8 C7 C3 129.2(13) . . ?
N2 C7 C3 122.5(13) . . ?
C9 C8 C7 108.0 . . ?
C9 C8 C12 103.8(13) . . ?
C7 C8 C12 147.6(13) . . ?
C10 C9 N1 140.1(13) . . ?
C10 C9 C8 111.9(13) . . ?
N1 C9 C8 108.0 . . ?
N4 N3 C20 108.0 . . ?
N4 N3 Cu 121.0(14) . 2_564 ?
C20 N3 Cu 129.0(14) . 2_564 ?
N3 N4 C18 108.0 . . ?
N3 N4 H4 126.0 . . ?
C18 N4 H4 126.0 . . ?
C19 C18 N4 108.0 . . ?
C19 C18 C1 133.7(18) . . ?
N4 C18 C1 118.3(18) . . ?
C20 C19 C18 108.0 . . ?
C20 C19 C23 104(2) . . ?
C18 C19 C23 148(2) . . ?
C21 C20 C19 112(2) . . ?
C21 C20 N3 139(2) . . ?
C19 C20 N3 108.0 . . ?
N6 N5 C31 108.0 . . ?
C29 N6 N5 108.0 . . ?
C29 N6 H6 126.0 . . ?
N5 N6 H6 126.0 . . ?
N6 C29 C30 108.0 . . ?
N6 C29 C5 122.4(18) . . ?
C30 C29 C5 128.5(18) . . ?
C31 C30 C29 108.0 . . ?
C31 C30 C34 100(2) . . ?
C29 C30 C34 147(2) . . ?
C32 C31 C30 117(2) . . ?
C32 C31 N5 135(2) . . ?
C30 C31 N5 108.0 . . ?
C2 C1 C6 120.0 . . ?
C2 C1 C18 119.5(15) . . ?
C6 C1 C18 120.3(15) . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 C7 119.3(14) . . ?
C2 C3 C7 120.4(14) . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C29 121.3(15) . . ?
C4 C5 C29 118.7(15) . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C1 C6 H6A 120.0 . . ?
C9 C10 C15 118(2) . . ?
C9 C10 C14 105(2) . . ?
C15 C10 C14 119(2) . . ?
C9 C10 C11 95.4(18) . . ?
C15 C10 C11 116(2) . . ?
C14 C10 C11 100(2) . . ?
C10 C11 C12 93.8(19) . . ?
C10 C11 C17 114(2) . . ?
C12 C11 C17 116(2) . . ?
C10 C11 C16 114(2) . . ?
C12 C11 C16 109(3) . . ?
C17 C11 C16 110(3) . . ?
C8 C12 C13 110(2) . . ?
C8 C12 C11 96.9(17) . . ?
C13 C12 C11 101(2) . . ?
C8 C12 H12 115.6 . . ?
C13 C12 H12 115.6 . . ?
C11 C12 H12 115.6 . . ?
C14 C13 C12 104.1(19) . . ?
C14 C13 H13A 110.9 . . ?
C12 C13 H13A 111.0 . . ?
C14 C13 H13B 111.0 . . ?
C12 C13 H13B 110.9 . . ?
H13A C13 H13B 109.0 . . ?
C13 C14 C10 107(2) . . ?
C13 C14 H14A 110.3 . . ?
C10 C14 H14A 110.3 . . ?
C13 C14 H14B 110.4 . . ?
C10 C14 H14B 110.4 . . ?
H14A C14 H14B 108.6 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.4 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.4 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.4 . . ?
H17A C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C21 C27 98(4) . . ?
C20 C21 C22 92(3) . . ?
C27 C21 C22 104(3) . . ?
C20 C21 C24 118(4) . . ?
C27 C21 C24 125(4) . . ?
C22 C21 C24 113(4) . . ?
C25 C22 C23 104(5) . . ?
C25 C22 C26 108(4) . . ?
C23 C22 C26 125(4) . . ?
C25 C22 C21 105(4) . . ?
C23 C22 C21 94(3) . . ?
C26 C22 C21 118(4) . . ?
C28 C23 C19 99(4) . . ?
C28 C23 C22 111(4) . . ?
C19 C23 C22 94(3) . . ?
C28 C23 H23 116.5 . . ?
C19 C23 H23 116.5 . . ?
C22 C23 H23 116.5 . . ?
C21 C24 H24A 109.4 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 110.1 . . ?
C22 C25 H25B 110.5 . . ?
H25A C25 H25B 108.6 . . ?
C22 C25 H25C 110.3 . . ?
H25A C25 H25C 108.7 . . ?
H25B C25 H25C 108.7 . . ?
C22 C26 H26A 109.4 . . ?
C22 C26 H26B 109.4 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.7 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C21 111(4) . . ?
C28 C27 H27A 109.3 . . ?
C21 C27 H27A 109.4 . . ?
C28 C27 H27B 109.5 . . ?
C21 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 C23 100(4) . . ?
C27 C28 H28A 111.7 . . ?
C23 C28 H28A 111.7 . . ?
C27 C28 H28B 111.8 . . ?
C23 C28 H28B 111.9 . . ?
H28A C28 H28B 109.5 . . ?
C31 C32 C36 103(4) . . ?
C31 C32 C37 119(4) . . ?
C36 C32 C37 112(4) . . ?
C31 C32 C33 93(3) . . ?
C36 C32 C33 96(4) . . ?
C37 C32 C33 128(4) . . ?
C39 C33 C34 116(3) . . ?
C39 C33 C32 107(4) . . ?
C34 C33 C32 97(3) . . ?
C39 C33 C38 114(3) . . ?
C34 C33 C38 110(3) . . ?
C32 C33 C38 112(3) . . ?
C30 C34 C35 114(3) . . ?
C30 C34 C33 95(3) . . ?
C35 C34 C33 97(3) . . ?
C30 C34 H34 115.8 . . ?
C35 C34 H34 115.8 . . ?
C33 C34 H34 115.7 . . ?
C36 C35 C34 106(3) . . ?
C36 C35 H35A 110.5 . . ?
C34 C35 H35A 110.5 . . ?
C36 C35 H35B 110.6 . . ?
C34 C35 H35B 110.4 . . ?
H35A C35 H35B 108.7 . . ?
C35 C36 C32 108(4) . . ?
C35 C36 H36A 110.0 . . ?
C32 C36 H36A 110.1 . . ?
C35 C36 H36B 110.1 . . ?
C32 C36 H36B 110.2 . . ?
H36A C36 H36B 108.4 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.6 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.4 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.4 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C39 H39A 109.5 . . ?
C33 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C33 C39 H39C 109.4 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O3 ClA O4A 146(3) . . ?
O3 ClA O2 96(3) . . ?
O4A ClA O2 108(3) . . ?
O3 ClA O1 89(3) . . ?
O4A ClA O1 113(3) . . ?
O2 ClA O1 93(2) . . ?
O3 ClA ClB 58.2(13) . . ?
O4A ClA ClB 156(3) . . ?
O2 ClA ClB 55.6(11) . . ?
O1 ClA ClB 56.1(11) . . ?
O2 ClB O1 94(2) . . ?
O2 ClB O4B 99(3) . . ?
O1 ClB O4B 131(3) . . ?
O2 ClB O3 93(3) . . ?
O1 ClB O3 87(3) . . ?
O4B ClB O3 139(3) . . ?
O2 ClB ClA 56.4(12) . . ?
O1 ClB ClA 56.3(12) . . ?
O4B ClB ClA 155(3) . . ?
O3 ClB ClA 54.3(12) . . ?
ClB O1 ClA 67.6(17) . . ?
ClB O2 ClA 68.0(18) . . ?
ClA O3 ClB 67.5(19) . . ?

_refine_diff_density_max         0.654
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.093



####################################################################### 
# 
# 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_ks488b_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2282570'
loop_
_audit_author_name
_audit_author_address
'Maryana Kraft'
;University of Augsburg
Germany
;
_audit_update_record             
;
2023-07-18 deposited with the CCDC.	2024-03-01 downloaded from the CCDC.
;

# start Validation Reply Form

_vrf_PLAT987_mo_ks488b_0m_a_sq   
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement  
	   Please Check 
	

RESPONSE: The twin refinement was not done, since an enantiopure
	 educt was used in the systesis of the substance and 
	the Flack parameter is close to zero.
	 Flack x =    0.025(19) by classical fit to all intensities;
              0.020(5) from 1575 selected quotients (Parsons' method)
;

# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H72 Cl Cu N6 O7'
_chemical_formula_weight         944.10

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'

_space_group_crystal_system      cubic
_space_group_IT_number           198
_space_group_name_H-M_alt        'P 21 3'
_space_group_name_Hall           'P 2ac 2ab 3'

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

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

_cell_length_a                   18.0217(3)
_cell_length_b                   18.0217(3)
_cell_length_c                   18.0217(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5853.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    9994
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.02

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_F_000             2016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.465
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6236
_exptl_absorpt_correction_T_max  0.7261
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52439
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.527
_diffrn_reflns_theta_max         27.245
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4388
_reflns_number_gt                3871
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.829
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'SAINT V8.37A'
_computing_data_reduction        'SAINT V8.37A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0527P)²+1.9187P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1575 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.020(5)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         4388
_refine_ls_number_parameters     196
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.0989
_refine_ls_wR_factor_gt          0.0949
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.43674(2) 0.06326(2) 0.93674(2) 0.02167(15) Uani 1 3 d S T P . .
N1 N 0.49277(14) 0.15058(14) 0.97213(13) 0.0235(5) Uani 1 1 d . . . . .
N2 N 0.51645(14) 0.20615(13) 0.92632(14) 0.0262(5) Uani 1 1 d . . . . .
H2 H 0.507193 0.207836 0.878971 0.031 Uiso 1 1 calc R U . . .
C1 C 0.58362(17) 0.32637(16) 0.92546(17) 0.0278(7) Uani 1 1 d . . . . .
C2 C 0.51918(16) 0.16977(16) 1.03854(16) 0.0227(6) Uani 1 1 d . . . . .
C3 C 0.64625(18) 0.36293(17) 0.95267(17) 0.0289(7) Uani 1 1 d . . . . .
H3 H 0.670024 0.345302 0.995616 0.035 Uiso 1 1 calc R U . . .
C4 C 0.55669(17) 0.25919(16) 0.96386(16) 0.0265(6) Uani 1 1 d . . . . .
C5 C 0.51123(18) 0.14524(19) 1.11791(17) 0.0282(7) Uani 1 1 d . . . . .
C6 C 0.55987(19) 0.23551(17) 1.03638(16) 0.0277(6) Uani 1 1 d . . . . .
C7 C 0.57849(19) 0.25388(18) 1.11611(18) 0.0331(7) Uani 1 1 d . . . . .
H7 H 0.620514 0.288376 1.123959 0.040 Uiso 1 1 calc R U . . .
C8 C 0.58835(18) 0.17328(19) 1.14760(18) 0.0319(7) Uani 1 1 d . . . . .
C9 C 0.6541(2) 0.1313(2) 1.1164(2) 0.0444(9) Uani 1 1 d . . . . .
H9A H 0.699745 0.154041 1.133605 0.053 Uiso 1 1 calc R U . . .
H9B H 0.652486 0.132860 1.062588 0.053 Uiso 1 1 calc R U . . .
H9C H 0.652212 0.080112 1.132894 0.053 Uiso 1 1 calc R U . . .
C10 C 0.5037(2) 0.2765(2) 1.1513(2) 0.0509(10) Uani 1 1 d . . . . .
H10A H 0.479089 0.314805 1.121601 0.061 Uiso 1 1 calc R U . . .
H10B H 0.510970 0.295313 1.201828 0.061 Uiso 1 1 calc R U . . .
C11 C 0.5950(2) 0.1724(3) 1.2325(2) 0.0494(10) Uani 1 1 d . . . . .
H11A H 0.598478 0.121505 1.249704 0.059 Uiso 1 1 calc R U . . .
H11B H 0.551665 0.195760 1.254171 0.059 Uiso 1 1 calc R U . . .
H11C H 0.639217 0.199351 1.247306 0.059 Uiso 1 1 calc R U . . .
C12 C 0.4908(2) 0.0654(2) 1.13176(19) 0.0434(9) Uani 1 1 d . . . . .
H12A H 0.441227 0.056027 1.113064 0.052 Uiso 1 1 calc R U . . .
H12B H 0.492240 0.055407 1.184637 0.052 Uiso 1 1 calc R U . . .
H12C H 0.525869 0.033265 1.106507 0.052 Uiso 1 1 calc R U . . .
C13 C 0.4578(2) 0.2039(2) 1.1520(2) 0.0425(9) Uani 1 1 d . . . . .
H13A H 0.412789 0.209076 1.121815 0.051 Uiso 1 1 calc R U . . .
H13B H 0.443606 0.190263 1.202650 0.051 Uiso 1 1 calc R U . . .
Cl Cl 0.31088(5) 0.18912(5) 0.81088(5) 0.0485(4) Uani 1 3 d S T P . .
O1 O 0.2672(2) 0.2328(2) 0.7672(2) 0.124(3) Uani 1 3 d S T P . .
O2 O 0.3497(3) 0.1406(3) 0.7629(4) 0.127(2) Uani 1 1 d . . . . .
O3 O 0.51026(18) 0.1705(2) 0.77193(17) 0.0640(9) Uani 1 1 d . . . . .
H3A H 0.464823 0.165439 0.777501 0.077 Uiso 1 1 calc R U . . .
C14 C 0.5240(4) 0.2147(4) 0.7095(3) 0.089(2) Uani 1 1 d . . . . .
H14 H 0.494334 0.260777 0.713810 0.107 Uiso 1 1 calc R U . . .
C15 C 0.4988(6) 0.1726(5) 0.6399(3) 0.137(4) Uani 1 1 d . . . . .
H15A H 0.537229 0.138093 0.624928 0.206 Uiso 1 1 calc R U . . .
H15B H 0.489615 0.207672 0.600089 0.206 Uiso 1 1 calc R U . . .
H15C H 0.453536 0.145545 0.650724 0.206 Uiso 1 1 calc R U . . .
C16 C 0.6035(5) 0.2347(4) 0.7090(5) 0.125(3) Uani 1 1 d . . . . .
H16A H 0.620821 0.240715 0.759623 0.187 Uiso 1 1 calc R U . . .
H16B H 0.610235 0.280907 0.682177 0.187 Uiso 1 1 calc R U . . .
H16C H 0.631685 0.195715 0.684908 0.187 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
Cu N1 1.976(2) 6_456 ?
Cu N1 1.976(2) 12_565 ?
Cu N1 1.976(2) . ?
N1 C2 1.334(4) . ?
N1 N2 1.366(3) . ?
N2 C4 1.377(4) . ?
N2 H2 0.8700 . ?
C1 C3 1.393(4) 7_665 ?
C1 C3 1.396(4) . ?
C1 C4 1.477(4) . ?
C2 C6 1.394(4) . ?
C2 C5 1.504(4) . ?
C3 H3 0.9400 . ?
C4 C6 1.376(4) . ?
C5 C12 1.506(5) . ?
C5 C13 1.557(5) . ?
C5 C8 1.573(4) . ?
C6 C7 1.512(4) . ?
C7 C10 1.544(6) . ?
C7 C8 1.570(5) . ?
C7 H7 0.9900 . ?
C8 C9 1.515(5) . ?
C8 C11 1.535(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 C13 1.549(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
Cl O1 1.362(8) . ?
Cl O2 1.414(5) 12_565 ?
Cl O2 1.414(5) 6_456 ?
Cl O2 1.414(5) . ?
O3 C14 1.401(7) . ?
O3 H3A 0.8300 . ?
C14 C16 1.478(10) . ?
C14 C15 1.534(9) . ?
C14 H14 0.9900 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu N1 119.954(5) 6_456 12_565 ?
N1 Cu N1 119.954(5) 6_456 . ?
N1 Cu N1 119.953(6) 12_565 . ?
C2 N1 N2 103.9(2) . . ?
C2 N1 Cu 132.7(2) . . ?
N2 N1 Cu 123.26(18) . . ?
N1 N2 C4 112.1(2) . . ?
N1 N2 H2 124.0 . . ?
C4 N2 H2 124.0 . . ?
C3 C1 C3 119.8(3) 7_665 . ?
C3 C1 C4 121.0(3) 7_665 . ?
C3 C1 C4 119.2(3) . . ?
N1 C2 C6 112.5(3) . . ?
N1 C2 C5 138.0(3) . . ?
C6 C2 C5 109.1(3) . . ?
C1 C3 C1 120.2(3) 10_646 . ?
C1 C3 H3 119.9 10_646 . ?
C1 C3 H3 119.9 . . ?
C6 C4 N2 105.9(2) . . ?
C6 C4 C1 133.3(3) . . ?
N2 C4 C1 120.8(3) . . ?
C2 C5 C12 117.5(3) . . ?
C2 C5 C13 103.5(3) . . ?
C12 C5 C13 115.6(3) . . ?
C2 C5 C8 98.3(2) . . ?
C12 C5 C8 117.8(3) . . ?
C13 C5 C8 101.2(3) . . ?
C4 C6 C2 105.6(3) . . ?
C4 C6 C7 147.5(3) . . ?
C2 C6 C7 106.0(2) . . ?
C6 C7 C10 104.7(3) . . ?
C6 C7 C8 99.6(2) . . ?
C10 C7 C8 101.2(3) . . ?
C6 C7 H7 116.3 . . ?
C10 C7 H7 116.3 . . ?
C8 C7 H7 116.3 . . ?
C9 C8 C11 107.7(3) . . ?
C9 C8 C7 114.6(3) . . ?
C11 C8 C7 112.3(3) . . ?
C9 C8 C5 113.9(3) . . ?
C11 C8 C5 113.9(3) . . ?
C7 C8 C5 94.3(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 C13 104.3(3) . . ?
C7 C10 H10A 110.9 . . ?
C13 C10 H10A 110.9 . . ?
C7 C10 H10B 110.9 . . ?
C13 C10 H10B 110.9 . . ?
H10A C10 H10B 108.9 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C12 H12A 109.5 . . ?
C5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 C5 103.9(3) . . ?
C10 C13 H13A 111.0 . . ?
C5 C13 H13A 111.0 . . ?
C10 C13 H13B 111.0 . . ?
C5 C13 H13B 111.0 . . ?
H13A C13 H13B 109.0 . . ?
O1 Cl O2 106.8(3) . 12_565 ?
O1 Cl O2 106.8(3) . 6_456 ?
O2 Cl O2 112.0(2) 12_565 6_456 ?
O1 Cl O2 106.8(3) . . ?
O2 Cl O2 112.0(2) 12_565 . ?
O2 Cl O2 112.0(2) 6_456 . ?
C14 O3 H3A 109.5 . . ?
O3 C14 C16 108.3(5) . . ?
O3 C14 C15 108.8(6) . . ?
C16 C14 C15 113.7(7) . . ?
O3 C14 H14 108.6 . . ?
C16 C14 H14 108.6 . . ?
C15 C14 H14 108.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

_refine_diff_density_max         0.590
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.044



####################################################################### 
# 
# 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_RR588b_RPhE_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2282572'
loop_
_audit_author_name
_audit_author_address
'Maryana Kraft'
;University of Augsburg
Germany
;
_audit_update_record             
;
2023-07-18 deposited with the CCDC.	2024-03-01 downloaded from the CCDC.
;

# start Validation Reply Form


_vrf_PLAT075_mo_RR588b_RPhE_0m_a 
;
PROBLEM: Occupancy 3.000 Greater Than 1.0 for ...... H19B

RESPONSE: There must be a mistake in checkcif calculation. 
	The occupancy of H19B cannot be higher than 1, which 
	results from overlapping of H-atoms of three disordered 
	phenylethanol molecules with occupancies 0.333.
;

_vrf_PLAT241_mo_RR588b_RPhE_0m_a 
;
PROBLEM: High 'MainMol' Ueq as Compared to Neighbors of O1 Check

RESPONSE: High Ueq for O1 is probably due to a slight disorder 
	of perchlorate anions in the structure.

;

_vrf_PLAT242_mo_RR588b_RPhE_0m_a 
;
PROBLEM: Low 'MainMol' Ueq as Compared to Neighbors of Cu1 Check
	
RESPONSE: Ueq for Cu1 is much lower than Ueq for the neighboring 
	probably disordered ClO4- anion

;

# end Validation Reply Form

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C63 H78 Cl Cu N6 O7'
_chemical_formula_weight         1130.30

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'

_space_group_crystal_system      cubic
_space_group_IT_number           198
_space_group_name_H-M_alt        'P 21 3'
_space_group_name_Hall           'P 2ac 2ab 3'

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

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

_cell_length_a                   18.2310(2)
_cell_length_b                   18.2310(2)
_cell_length_c                   18.2310(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6059.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9845
_cell_measurement_theta_min      2.234
_cell_measurement_theta_max      25.102

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_F_000             2400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.461
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7019
_exptl_absorpt_correction_T_max  0.7416
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture APEX 3'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46324
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.234
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4654
_reflns_number_gt                4311
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.833
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1241P)²+7.7235P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1833 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(5)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         4654
_refine_ls_number_parameters     208
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0723
_refine_ls_wR_factor_ref         0.2056
_refine_ls_wR_factor_gt          0.1995
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.30783(3) 0.30783(3) 0.30783(3) 0.0220(3) Uani 1 3 d S T P . .
Cl1 Cl 0.42732(14) 0.42732(14) 0.42732(14) 0.0941(16) Uani 1 3 d S T P . .
C1 C 0.1801(3) 0.4076(3) 0.5816(3) 0.0376(13) Uani 1 1 d . . . . .
H1 H 0.222744 0.424655 0.557090 0.045 Uiso 1 1 calc R U . . .
N1 N 0.2389(2) 0.2851(2) 0.3889(2) 0.0269(9) Uani 1 1 d . . . . .
C2 C 0.1434(3) 0.3457(3) 0.5557(3) 0.0365(13) Uani 1 1 d . . . . .
O2 O 0.4099(11) 0.5009(5) 0.4291(9) 0.196(7) Uani 1 1 d . U . . .
N2 N 0.2182(3) 0.3346(3) 0.4420(3) 0.0305(10) Uani 1 1 d . . . . .
H2 H 0.233853 0.380208 0.443953 0.037 Uiso 1 1 calc R U . . .
C5 C 0.2028(3) 0.2242(3) 0.4062(3) 0.0291(10) Uani 1 1 d . . . . .
C4 C 0.1585(3) 0.2334(3) 0.4687(3) 0.0331(12) Uani 1 1 d . . . . .
C3 C 0.1704(3) 0.3046(3) 0.4916(3) 0.0340(12) Uani 1 1 d . . . . .
O1 O 0.3889(4) 0.3889(4) 0.3889(4) 0.125(7) Uani 1 3 d S T P . .
C9 C 0.1927(7) 0.1131(5) 0.5127(4) 0.069(2) Uani 1 1 d . . . . .
H9A H 0.176289 0.064596 0.530813 0.083 Uiso 1 1 calc R U . . .
H9AB H 0.219234 0.138789 0.552491 0.083 Uiso 1 1 calc R U . . .
C8 C 0.1274(4) 0.1589(4) 0.4854(4) 0.0476(17) Uani 1 1 d . . . . .
H8 H 0.082529 0.157983 0.516909 0.057 Uiso 1 1 calc R U . . .
C7 C 0.1181(4) 0.1277(4) 0.4051(4) 0.0476(17) Uani 1 1 d . . . . .
C6 C 0.1997(4) 0.1450(3) 0.3824(3) 0.0379(13) Uani 1 1 d . . . . .
C10 C 0.2420(6) 0.1048(4) 0.4433(4) 0.058(2) Uani 1 1 d . . . . .
H10A H 0.290633 0.127601 0.451345 0.070 Uiso 1 1 calc R U . . .
H10B H 0.248970 0.052467 0.430689 0.070 Uiso 1 1 calc R U . . .
C11 C 0.1008(6) 0.0452(4) 0.4023(5) 0.067(3) Uani 1 1 d . . . . .
H11A H 0.102625 0.028180 0.351317 0.101 Uiso 1 1 calc R U . . .
H11B H 0.051658 0.036489 0.422302 0.101 Uiso 1 1 calc R U . . .
H11C H 0.137036 0.018262 0.431461 0.101 Uiso 1 1 calc R U . . .
C12 C 0.0610(5) 0.1681(5) 0.3616(5) 0.063(2) Uani 1 1 d . . . . .
H12A H 0.064772 0.154128 0.309828 0.094 Uiso 1 1 calc R U . . .
H12B H 0.068867 0.221016 0.366527 0.094 Uiso 1 1 calc R U . . .
H12C H 0.012174 0.155386 0.380094 0.094 Uiso 1 1 calc R U . . .
C13 C 0.2232(5) 0.1269(3) 0.3055(4) 0.0532(19) Uani 1 1 d . . . . .
H13A H 0.216081 0.074376 0.296542 0.080 Uiso 1 1 calc R U . . .
H13B H 0.275122 0.139277 0.299275 0.080 Uiso 1 1 calc R U . . .
H13C H 0.193693 0.155198 0.270616 0.080 Uiso 1 1 calc R U . . .
O3 O 0.2453(5) 0.4912(4) 0.4167(5) 0.089(2) Uani 1 1 d . . . . .
H1A H 0.287574 0.495908 0.434447 0.107 Uiso 1 1 calc R U . A 1
C14A C 0.2870(9) 0.6102(9) 0.3520(9) 0.075(4) Uiso 0.6667 1 d . . P B 1
H14A H 0.277227 0.635415 0.305512 0.112 Uiso 0.6667 1 calc R U P B 1
H14B H 0.335341 0.586806 0.349844 0.112 Uiso 0.6667 1 calc R U P B 1
H14C H 0.286120 0.645863 0.392214 0.112 Uiso 0.6667 1 calc R U P B 1
C21A C 0.1206(9) 0.6358(9) 0.3450(7) 0.120(8) Uiso 0.6667 1 d G . P B 1
H21A H 0.140468 0.647155 0.298155 0.144 Uiso 0.6667 1 calc R U P B 1
C20A C 0.0545(10) 0.6668(10) 0.3669(11) 0.167(12) Uiso 0.6667 1 d G . P B 1
H20A H 0.029141 0.699316 0.335033 0.200 Uiso 0.6667 1 calc R U P B 1
C19A C 0.0254(8) 0.6501(11) 0.4354(12) 0.164(12) Uiso 0.6667 1 d G . P B 1
H19A H -0.019793 0.671277 0.450331 0.197 Uiso 0.6667 1 calc R U P B 1
C18A C 0.0625(9) 0.6025(11) 0.4819(8) 0.130(8) Uiso 0.6667 1 d G . P B 1
H18A H 0.042599 0.591078 0.528751 0.156 Uiso 0.6667 1 calc R U P B 1
C17A C 0.1286(9) 0.5715(9) 0.4600(7) 0.110(6) Uiso 0.6667 1 d G . P B 1
H17A H 0.153925 0.538917 0.491874 0.132 Uiso 0.6667 1 calc R U P B 1
C16A C 0.1577(7) 0.5881(7) 0.3915(7) 0.074(4) Uiso 0.6667 1 d G . P B 1
C15A C 0.2301(9) 0.5537(8) 0.3646(9) 0.070(3) Uiso 0.6667 1 d . . P B 1
H15A H 0.219466 0.531127 0.315800 0.083 Uiso 0.6667 1 calc R U P B 1
C21B C 0.1777(13) 0.6790(11) 0.4274(10) 0.097(10) Uiso 0.3333 1 d G . P . 2
H21B H 0.154008 0.680426 0.473822 0.116 Uiso 0.3333 1 calc R U P . 2
C20B C 0.1814(15) 0.7419(9) 0.3846(14) 0.100(11) Uiso 0.3333 1 d G . P . 2
H20B H 0.160324 0.786397 0.401680 0.120 Uiso 0.3333 1 calc R U P . 2
C19B C 0.2160(15) 0.7398(9) 0.3166(13) 0.125(15) Uiso 0.3333 1 d G . P . 2
H19B H 0.218566 0.782830 0.287358 0.150 Uiso 1 3 calc R U P . 2
C18B C 0.2468(12) 0.6747(11) 0.2916(9) 0.067(7) Uiso 0.3333 1 d G . P . 2
H18B H 0.270493 0.673291 0.245178 0.080 Uiso 0.3333 1 calc R U P . 2
C17B C 0.2431(11) 0.6118(8) 0.3344(9) 0.065(6) Uiso 0.3333 1 d G . P . 2
H17B H 0.264178 0.567319 0.317319 0.078 Uiso 0.3333 1 calc R U P . 2
C16B C 0.2085(11) 0.6139(9) 0.4024(9) 0.054(5) Uiso 0.3333 1 d G . P . 2
C15B C 0.1899(13) 0.5433(12) 0.4475(12) 0.048(4) Uiso 0.3333 1 d . . P . 2
H15B H 0.203764 0.553051 0.499613 0.057 Uiso 0.3333 1 calc R U P . 2
C14B C 0.1105(14) 0.5174(15) 0.4473(14) 0.057(5) Uiso 0.3333 1 d . . P . 2
H14D H 0.085009 0.537521 0.490160 0.085 Uiso 0.3333 1 calc R U P . 2
H14E H 0.109119 0.463726 0.449192 0.085 Uiso 0.3333 1 calc R U P . 2
H14F H 0.086202 0.534400 0.402443 0.085 Uiso 0.3333 1 calc R U P . 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
Cu1 N1 1.983(4) . ?
Cu1 N1 1.983(4) 9 ?
Cu1 N1 1.983(4) 5 ?
Cl1 O1 1.213(13) . ?
Cl1 O2 1.379(11) . ?
Cl1 O2 1.379(11) 9 ?
Cl1 O2 1.379(11) 5 ?
C1 C2 1.392(7) 12_565 ?
C1 C2 1.393(7) . ?
N1 C5 1.329(7) . ?
N1 N2 1.377(6) . ?
C2 C3 1.473(7) . ?
N2 C3 1.369(7) . ?
C5 C4 1.406(7) . ?
C5 C6 1.508(7) . ?
C4 C3 1.381(8) . ?
C4 C8 1.504(8) . ?
C9 C8 1.536(14) . ?
C9 C10 1.559(13) . ?
C8 C7 1.580(9) . ?
C7 C12 1.500(13) . ?
C7 C11 1.539(9) . ?
C7 C6 1.576(10) . ?
C6 C13 1.502(8) . ?
C6 C10 1.539(10) . ?
O3 C15B 1.49(2) . ?
O3 C15A 1.510(17) . ?
C14A C15A 1.48(2) . ?
C21A C20A 1.3900 . ?
C21A C16A 1.3900 . ?
C20A C19A 1.3900 . ?
C19A C18A 1.3900 . ?
C18A C17A 1.3900 . ?
C17A C16A 1.3900 . ?
C16A C15A 1.542(19) . ?
C21B C20B 1.3900 . ?
C21B C16B 1.3900 . ?
C20B C19B 1.3900 . ?
C19B C18B 1.3900 . ?
C19B C19B 1.72(3) 7_564 ?
C19B C19B 1.72(4) 10_655 ?
C18B C17B 1.3900 . ?
C17B C16B 1.3900 . ?
C16B C15B 1.57(2) . ?
C15B C14B 1.52(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N1 119.69(2) . 9 ?
N1 Cu1 N1 119.69(2) . 5 ?
N1 Cu1 N1 119.69(2) 9 5 ?
O1 Cl1 O2 116.3(8) . . ?
O1 Cl1 O2 116.3(8) . 9 ?
O2 Cl1 O2 101.9(10) . 9 ?
O1 Cl1 O2 116.3(8) . 5 ?
O2 Cl1 O2 101.9(10) . 5 ?
O2 Cl1 O2 101.9(10) 9 5 ?
C2 C1 C2 120.1(5) 12_565 . ?
C5 N1 N2 104.2(4) . . ?
C5 N1 Cu1 131.7(3) . . ?
N2 N1 Cu1 124.2(3) . . ?
C1 C2 C1 119.9(5) 6_456 . ?
C1 C2 C3 118.7(5) 6_456 . ?
C1 C2 C3 121.4(5) . . ?
C3 N2 N1 112.2(4) . . ?
N1 C5 C4 112.1(5) . . ?
N1 C5 C6 138.6(5) . . ?
C4 C5 C6 109.1(5) . . ?
C3 C4 C5 105.5(5) . . ?
C3 C4 C8 147.9(5) . . ?
C5 C4 C8 105.8(5) . . ?
N2 C3 C4 106.0(4) . . ?
N2 C3 C2 122.2(5) . . ?
C4 C3 C2 131.8(5) . . ?
C8 C9 C10 103.7(6) . . ?
C4 C8 C9 105.3(6) . . ?
C4 C8 C7 100.2(5) . . ?
C9 C8 C7 100.9(6) . . ?
C12 C7 C11 108.6(7) . . ?
C12 C7 C6 114.7(6) . . ?
C11 C7 C6 112.4(7) . . ?
C12 C7 C8 112.8(7) . . ?
C11 C7 C8 113.8(6) . . ?
C6 C7 C8 94.0(5) . . ?
C13 C6 C5 118.0(5) . . ?
C13 C6 C10 115.2(6) . . ?
C5 C6 C10 103.2(5) . . ?
C13 C6 C7 118.0(6) . . ?
C5 C6 C7 98.7(5) . . ?
C10 C6 C7 100.8(6) . . ?
C6 C10 C9 104.5(7) . . ?
C20A C21A C16A 120.0 . . ?
C19A C20A C21A 120.0 . . ?
C18A C19A C20A 120.0 . . ?
C17A C18A C19A 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C17A C16A C21A 120.0 . . ?
C17A C16A C15A 121.6(11) . . ?
C21A C16A C15A 118.4(11) . . ?
C14A C15A O3 119.7(13) . . ?
C14A C15A C16A 111.5(12) . . ?
O3 C15A C16A 105.3(11) . . ?
C20B C21B C16B 120.0 . . ?
C19B C20B C21B 120.0 . . ?
C20B C19B C18B 120.0 . . ?
C20B C19B C19B 123.7(8) . 7_564 ?
C18B C19B C19B 105.8(8) . 7_564 ?
C20B C19B C19B 119.8(11) . 10_655 ?
C18B C19B C19B 113.0(3) . 10_655 ?
C19B C19B C19B 60.0 7_564 10_655 ?
C19B C18B C17B 120.0 . . ?
C16B C17B C18B 120.0 . . ?
C17B C16B C21B 120.0 . . ?
C17B C16B C15B 122.9(14) . . ?
C21B C16B C15B 116.2(14) . . ?
O3 C15B C14B 116.5(18) . . ?
O3 C15B C16B 100.3(15) . . ?
C14B C15B C16B 117(2) . . ?

_refine_diff_density_max         1.025
_refine_diff_density_min         -0.978
_refine_diff_density_rms         0.095

####################################################################### 
# 
# 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_ks2bu_2_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2282571'
loop_
_audit_author_name
_audit_author_address
'Maryana Kraft'
;University of Augsburg
Germany
;
_audit_update_record             
;
2023-07-18 deposited with the CCDC.	2024-03-01 downloaded from the CCDC.
;

# start Validation Reply Form

_vrf_PLAT417_mo_ks2bu_2_0m_a_sq  
;
PROBLEM: Short Inter D-H..H-D H2 ..H3O . 1.88 Ang.
			y,z,x = 9_555 Check
	
RESPONSE: The hydrogen atoms in butanol-2 were added by 
	HFIX 147 and are oriented in the direction of an O 
	atom of ClO4-.  Probably light disorder in butanol-2 
	causes the short H-H distances. 

;

# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H78 Cl Cu N6 O7'
_chemical_formula_weight         986.18

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'

_space_group_crystal_system      cubic
_space_group_IT_number           198
_space_group_name_H-M_alt        'P 21 3'
_space_group_name_Hall           'P 2ac 2ab 3'

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

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

_cell_length_a                   18.0116(2)
_cell_length_b                   18.0116(2)
_cell_length_c                   18.0116(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5843.28(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9661
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      30.05

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_F_000             2112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    0.468
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7058
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture APEX 3'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            101222
_diffrn_reflns_av_unetI/netI     0.0116
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.261
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4488
_reflns_number_gt                4322
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.830
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'SAINT V8.40A'
_computing_data_reduction        'SAINT V8.40A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1353P)²+7.2989P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1903 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(5)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         4488
_refine_ls_number_parameters     180
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0727
_refine_ls_wR_factor_ref         0.2069
_refine_ls_wR_factor_gt          0.2028
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.31423(3) 0.31423(3) 0.31423(3) 0.0257(3) Uani 1 3 d S T P . .
Cl1 Cl 0.43731(10) 0.43731(10) 0.43731(10) 0.0761(11) Uani 1 3 d S T P . .
O1 O 0.3995(6) 0.4902(8) 0.3903(7) 0.137(4) Uani 1 1 d . U . . .
O2 O 0.4795(5) 0.4795(5) 0.4795(5) 0.139(7) Uani 1 3 d S T P . .
O3 O 0.2407(5) 0.4804(5) 0.4231(5) 0.097(2) Uiso 1 1 d D . . . .
H3O H 0.280231 0.469277 0.445115 0.116 Uiso 1 1 calc R U . . .
N1 N 0.2788(2) 0.4006(2) 0.2578(2) 0.0281(8) Uani 1 1 d . . . . .
N2 N 0.3249(2) 0.4559(2) 0.2335(2) 0.0345(9) Uani 1 1 d . . . . .
H2 H 0.372770 0.457720 0.243051 0.041 Uiso 1 1 calc R U . . .
C1 C 0.2876(3) 0.5082(3) 0.1925(3) 0.0392(12) Uani 1 1 d . . . . .
C2 C 0.3254(3) 0.5750(3) 0.1649(3) 0.0443(14) Uani 1 1 d . . . . .
C3 C 0.3877(4) 0.6027(4) 0.2016(3) 0.0453(15) Uani 1 1 d . . . . .
H3C H 0.404881 0.578961 0.245522 0.054 Uiso 1 1 calc R U . . .
C4 C 0.2149(3) 0.4843(3) 0.1888(3) 0.0351(10) Uani 1 1 d . . . . .
C5 C 0.2123(2) 0.4191(3) 0.2293(3) 0.0264(9) Uani 1 1 d . . . . .
C6 C 0.1334(3) 0.3930(3) 0.2355(3) 0.0335(11) Uani 1 1 d . . . . .
C7 C 0.1052(3) 0.4202(3) 0.1573(3) 0.0388(12) Uani 1 1 d . . . . .
C8 C 0.1350(3) 0.5017(3) 0.1680(3) 0.0362(11) Uani 1 1 d . . . . .
H8 H 0.127926 0.535974 0.124904 0.043 Uiso 1 1 calc R U . . .
C9 C 0.0973(4) 0.5247(5) 0.2403(5) 0.0596(19) Uani 1 1 d . . . . .
H9A H 0.045966 0.541955 0.231188 0.072 Uiso 1 1 calc R U . . .
H9AB H 0.125519 0.564722 0.265306 0.072 Uiso 1 1 calc R U . . .
C10 C 0.0978(4) 0.4527(5) 0.2872(4) 0.0560(18) Uani 1 1 d . . . . .
H10A H 0.046721 0.438267 0.301459 0.067 Uiso 1 1 calc R U . . .
H10B H 0.127774 0.459274 0.332862 0.067 Uiso 1 1 calc R U . . .
C11 C 0.1199(3) 0.3132(4) 0.2571(4) 0.0531(17) Uani 1 1 d . . . . .
H11A H 0.066447 0.302835 0.255962 0.080 Uiso 1 1 calc R U . . .
H11B H 0.138891 0.304530 0.307375 0.080 Uiso 1 1 calc R U . . .
H11C H 0.145459 0.280301 0.222145 0.080 Uiso 1 1 calc R U . . .
C12 C 0.1377(4) 0.3795(4) 0.0941(4) 0.0544(17) Uani 1 1 d . . . . .
H12A H 0.114332 0.396040 0.047850 0.082 Uiso 1 1 calc R U . . .
H12B H 0.129270 0.326109 0.100583 0.082 Uiso 1 1 calc R U . . .
H12C H 0.191213 0.389206 0.091861 0.082 Uiso 1 1 calc R U . . .
C13 C 0.0198(4) 0.4173(6) 0.1503(5) 0.070(3) Uani 1 1 d . . . . .
H13A H 0.005231 0.431612 0.099917 0.105 Uiso 1 1 calc R U . . .
H13B H -0.002480 0.451672 0.186129 0.105 Uiso 1 1 calc R U . . .
H13C H 0.002483 0.366727 0.160553 0.105 Uiso 1 1 calc R U . . .
C21 C 0.1327(10) 0.5348(12) 0.4860(12) 0.149(6) Uiso 1 1 d D . . . .
H21A H 0.105040 0.581481 0.490014 0.224 Uiso 1 1 calc R U . . .
H21B H 0.137689 0.512410 0.535373 0.224 Uiso 1 1 calc R U . . .
H21C H 0.106066 0.500632 0.453180 0.224 Uiso 1 1 calc R U . . .
C22 C 0.2113(10) 0.5506(10) 0.4535(11) 0.143(6) Uiso 1 1 d D . . . .
H22 H 0.243746 0.563811 0.496634 0.172 Uiso 1 1 calc R U . . .
C23 C 0.1953(19) 0.626(2) 0.411(3) 0.36(3) Uiso 1 1 d D . . . .
H23A H 0.159049 0.620998 0.369648 0.437 Uiso 1 1 calc R U . . .
H23B H 0.183886 0.668367 0.443185 0.437 Uiso 1 1 calc R U . . .
C24 C 0.2757(12) 0.6203(12) 0.3869(12) 0.155(7) Uiso 1 1 d D . . . .
H24A H 0.286850 0.569227 0.371769 0.232 Uiso 1 1 calc R U . . .
H24B H 0.307874 0.634280 0.428519 0.232 Uiso 1 1 calc R U . . .
H24C H 0.284478 0.653943 0.345090 0.232 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
Cu1 N1 1.965(4) 5 ?
Cu1 N1 1.965(4) 9 ?
Cu1 N1 1.965(4) . ?
Cl1 O2 1.316(17) . ?
Cl1 O1 1.444(11) . ?
Cl1 O1 1.444(11) 9 ?
Cl1 O1 1.444(11) 5 ?
O3 C22 1.476(17) . ?
O3 H3O 0.8400 . ?
N1 C5 1.344(6) . ?
N1 N2 1.368(5) . ?
N2 C1 1.373(7) . ?
N2 H2 0.8800 . ?
C1 C4 1.381(7) . ?
C1 C2 1.469(7) . ?
C2 C3 1.395(7) 7_564 ?
C2 C3 1.395(7) . ?
C3 H3C 0.9500 . ?
C4 C5 1.385(7) . ?
C4 C8 1.520(7) . ?
C5 C6 1.502(6) . ?
C6 C11 1.509(8) . ?
C6 C10 1.560(10) . ?
C6 C7 1.575(7) . ?
C7 C12 1.476(10) . ?
C7 C13 1.543(8) . ?
C7 C8 1.575(7) . ?
C8 C9 1.526(10) . ?
C8 H8 1.0000 . ?
C9 C10 1.549(11) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
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 . ?
C21 C22 1.558(19) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.58(2) . ?
C22 H22 1.0000 . ?
C23 C24 1.51(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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
N1 Cu1 N1 119.915(13) 5 9 ?
N1 Cu1 N1 119.914(13) 5 . ?
N1 Cu1 N1 119.916(13) 9 . ?
O2 Cl1 O1 103.3(6) . . ?
O2 Cl1 O1 103.3(6) . 9 ?
O1 Cl1 O1 114.9(4) . 9 ?
O2 Cl1 O1 103.3(6) . 5 ?
O1 Cl1 O1 114.9(4) . 5 ?
O1 Cl1 O1 114.9(4) 9 5 ?
C22 O3 H3O 109.5 . . ?
C5 N1 N2 103.8(4) . . ?
C5 N1 Cu1 133.0(3) . . ?
N2 N1 Cu1 123.0(3) . . ?
N1 N2 C1 112.0(4) . . ?
N1 N2 H2 124.0 . . ?
C1 N2 H2 124.0 . . ?
N2 C1 C4 106.0(4) . . ?
N2 C1 C2 121.1(5) . . ?
C4 C1 C2 132.8(5) . . ?
C3 C2 C3 119.4(5) 7_564 . ?
C3 C2 C1 120.3(5) 7_564 . ?
C3 C2 C1 120.4(5) . . ?
C2 C3 C2 120.6(5) 10_655 . ?
C2 C3 H3C 119.7 10_655 . ?
C2 C3 H3C 119.7 . . ?
C1 C4 C5 105.7(4) . . ?
C1 C4 C8 147.9(5) . . ?
C5 C4 C8 105.9(4) . . ?
N1 C5 C4 112.4(4) . . ?
N1 C5 C6 137.6(4) . . ?
C4 C5 C6 109.6(4) . . ?
C5 C6 C11 118.0(5) . . ?
C5 C6 C10 102.5(5) . . ?
C11 C6 C10 115.8(5) . . ?
C5 C6 C7 98.2(4) . . ?
C11 C6 C7 118.4(5) . . ?
C10 C6 C7 100.8(4) . . ?
C12 C7 C13 108.5(6) . . ?
C12 C7 C8 115.0(5) . . ?
C13 C7 C8 112.4(6) . . ?
C12 C7 C6 114.0(5) . . ?
C13 C7 C6 112.5(5) . . ?
C8 C7 C6 94.1(4) . . ?
C4 C8 C9 105.4(5) . . ?
C4 C8 C7 99.3(4) . . ?
C9 C8 C7 101.9(5) . . ?
C4 C8 H8 116.0 . . ?
C9 C8 H8 116.0 . . ?
C7 C8 H8 116.0 . . ?
C8 C9 C10 103.6(6) . . ?
C8 C9 H9A 111.0 . . ?
C10 C9 H9A 111.0 . . ?
C8 C9 H9AB 111.0 . . ?
C10 C9 H9AB 111.0 . . ?
H9A C9 H9AB 109.0 . . ?
C9 C10 C6 104.7(5) . . ?
C9 C10 H10A 110.8 . . ?
C6 C10 H10A 110.8 . . ?
C9 C10 H10B 110.8 . . ?
C6 C10 H10B 110.8 . . ?
H10A C10 H10B 108.9 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C13 H13A 109.5 . . ?
C7 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C7 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O3 C22 C21 108.0(15) . . ?
O3 C22 C23 128(2) . . ?
C21 C22 C23 100.0(17) . . ?
O3 C22 H22 106.4 . . ?
C21 C22 H22 106.4 . . ?
C23 C22 H22 106.4 . . ?
C24 C23 C22 84.9(19) . . ?
C24 C23 H23A 114.5 . . ?
C22 C23 H23A 114.5 . . ?
C24 C23 H23B 114.5 . . ?
C22 C23 H23B 114.5 . . ?
H23A C23 H23B 111.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_refine_diff_density_max         1.449
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.090



####################################################################### 
# 
# 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_rr588b_isop_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2282573'
loop_
_audit_author_name
_audit_author_address
'Maryana Kraft'
;University of Augsburg
Germany
;
_audit_update_record             
;
2023-07-18 deposited with the CCDC.	2024-03-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H72 Cl Cu N6 O7'
_chemical_formula_weight         944.10

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

_space_group_crystal_system      cubic
_space_group_IT_number           198
_space_group_name_H-M_alt        'P 21 3'
_space_group_name_Hall           'P 2ac 2ab 3'

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

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

_cell_length_a                   17.9422(4)
_cell_length_b                   17.9422(4)
_cell_length_c                   17.9422(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5776.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9973
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      24.87

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.086
_exptl_crystal_F_000             2016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.471
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6802
_exptl_absorpt_correction_T_max  0.7279
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture APEX 4'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            94562
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.270
_diffrn_reflns_theta_max         27.458
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4423
_reflns_number_gt                4100
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.830
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       'Bruker APEX4'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0548P)²+1.2632P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1758 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(4)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         4423
_refine_ls_number_parameters     196
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.0903
_refine_ls_wR_factor_gt          0.0874
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.31160(2) 0.31160(2) 0.31160(2) 0.02121(13) Uani 1 3 d S T P . .
Cl1 Cl 0.43934(4) 0.43934(4) 0.43934(4) 0.0382(3) Uani 1 3 d S T P . .
O1 O 0.23974(14) 0.47641(13) 0.41829(15) 0.0467(6) Uani 1 1 d . . . . .
H1O H 0.284715 0.474260 0.405474 0.056 Uiso 1 1 calc R U . . .
O2 O 0.40020(16) 0.48576(18) 0.38785(17) 0.0649(8) Uani 1 1 d . . . . .
O3 O 0.48459(15) 0.48459(15) 0.48459(15) 0.0673(14) Uani 1 3 d S T P . .
N1 N 0.25627(12) 0.27638(11) 0.39950(12) 0.0226(4) Uani 1 1 d . . . . .
N2 N 0.23262(12) 0.32227(12) 0.45525(12) 0.0250(4) Uani 1 1 d . . . . .
H2 H 0.241731 0.370441 0.456656 0.030 Uiso 1 1 calc R U . . .
C1 C 0.20298(15) 0.38660(15) 0.60321(15) 0.0294(6) Uani 1 1 d . . . . .
H1 H 0.246179 0.404556 0.578406 0.035 Uiso 1 1 calc R U . . .
C2 C 0.16651(15) 0.32354(14) 0.57630(14) 0.0280(5) Uani 1 1 d . . . . .
C3 C 0.19289(15) 0.28479(14) 0.50907(14) 0.0269(5) Uani 1 1 d . . . . .
C4 C 0.19004(15) 0.21172(14) 0.48557(14) 0.0270(5) Uani 1 1 d . . . . .
C5 C 0.23028(14) 0.20963(14) 0.41931(14) 0.0239(5) Uani 1 1 d . . . . .
C6 C 0.23870(15) 0.12978(14) 0.39476(16) 0.0283(5) Uani 1 1 d . . . . .
C8 C 0.17197(16) 0.13159(15) 0.50433(16) 0.0330(6) Uani 1 1 d . . . . .
H8 H 0.129373 0.123474 0.539337 0.040 Uiso 1 1 calc R U . . .
C7 C 0.16275(15) 0.09901(15) 0.42457(16) 0.0309(6) Uani 1 1 d . . . . .
C13 C 0.26034(17) 0.11543(16) 0.31518(18) 0.0363(6) Uani 1 1 d . . . . .
H13A H 0.225849 0.141646 0.281921 0.054 Uiso 1 1 calc R U . . .
H13B H 0.258121 0.061791 0.305098 0.054 Uiso 1 1 calc R U . . .
H13C H 0.311171 0.133478 0.306599 0.054 Uiso 1 1 calc R U . . .
C14 C 0.2287(3) 0.5389(2) 0.4655(2) 0.0577(10) Uani 1 1 d . . . . .
H14 H 0.259454 0.532420 0.511581 0.069 Uiso 1 1 calc R U . . .
C15 C 0.1492(3) 0.5406(3) 0.4865(3) 0.0828(16) Uani 1 1 d . . . . .
H15A H 0.119084 0.553287 0.442688 0.124 Uiso 1 1 calc R U . . .
H15B H 0.141379 0.578064 0.525420 0.124 Uiso 1 1 calc R U . . .
H15C H 0.134228 0.491488 0.505194 0.124 Uiso 1 1 calc R U . . .
C16 C 0.2541(4) 0.6095(2) 0.4250(3) 0.0860(17) Uani 1 1 d . . . . .
H16A H 0.216551 0.623651 0.387945 0.129 Uiso 1 1 calc R U . . .
H16B H 0.301705 0.600025 0.400032 0.129 Uiso 1 1 calc R U . . .
H16C H 0.260182 0.649995 0.461142 0.129 Uiso 1 1 calc R U . . .
C12 C 0.09566(17) 0.12939(17) 0.38233(19) 0.0394(7) Uani 1 1 d . . . . .
H12A H 0.097146 0.111720 0.330664 0.059 Uiso 1 1 calc R U . . .
H12B H 0.096954 0.183990 0.382937 0.059 Uiso 1 1 calc R U . . .
H12C H 0.049714 0.111999 0.406199 0.059 Uiso 1 1 calc R U . . .
C11 C 0.15755(18) 0.01320(16) 0.4238(2) 0.0408(7) Uani 1 1 d . . . . .
H11A H 0.152884 -0.004286 0.372250 0.061 Uiso 1 1 calc R U . . .
H11B H 0.113831 -0.002654 0.452423 0.061 Uiso 1 1 calc R U . . .
H11C H 0.202647 -0.007973 0.446179 0.061 Uiso 1 1 calc R U . . .
C10 C 0.29369(16) 0.09619(17) 0.45446(18) 0.0366(6) Uani 1 1 d . . . . .
H10A H 0.308347 0.044727 0.440981 0.044 Uiso 1 1 calc R U . . .
H10B H 0.339140 0.127146 0.458989 0.044 Uiso 1 1 calc R U . . .
C9 C 0.2483(2) 0.09708(19) 0.52796(19) 0.0433(7) Uani 1 1 d . . . . .
H9A H 0.273134 0.128165 0.566202 0.052 Uiso 1 1 calc R U . . .
H9AB H 0.241703 0.046018 0.547797 0.052 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
Cu1 N1 1.968(2) 9 ?
Cu1 N1 1.968(2) 5 ?
Cu1 N1 1.968(2) . ?
Cl1 O3 1.406(5) . ?
Cl1 O2 1.428(3) 9 ?
Cl1 O2 1.428(3) 5 ?
Cl1 O2 1.428(3) . ?
O1 C14 1.419(4) . ?
N1 C5 1.334(3) . ?
N1 N2 1.363(3) . ?
N2 C3 1.376(3) . ?
C1 C2 1.393(3) . ?
C1 C2 1.400(4) 12_565 ?
C2 C3 1.471(3) . ?
C3 C4 1.378(3) . ?
C4 C5 1.391(3) . ?
C4 C8 1.512(4) . ?
C5 C6 1.506(3) . ?
C6 C13 1.502(4) . ?
C6 C7 1.564(4) . ?
C6 C10 1.576(4) . ?
C8 C7 1.555(4) . ?
C8 C9 1.562(5) . ?
C7 C12 1.523(4) . ?
C7 C11 1.543(4) . ?
C14 C15 1.477(7) . ?
C14 C16 1.529(6) . ?
C10 C9 1.550(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
N1 Cu1 N1 119.980(3) 9 5 ?
N1 Cu1 N1 119.979(3) 9 . ?
N1 Cu1 N1 119.982(3) 5 . ?
O3 Cl1 O2 108.70(14) . 9 ?
O3 Cl1 O2 108.70(14) . 5 ?
O2 Cl1 O2 110.24(14) 9 5 ?
O3 Cl1 O2 108.69(14) . . ?
O2 Cl1 O2 110.23(14) 9 . ?
O2 Cl1 O2 110.24(14) 5 . ?
C5 N1 N2 103.8(2) . . ?
C5 N1 Cu1 132.73(17) . . ?
N2 N1 Cu1 123.45(16) . . ?
N1 N2 C3 112.4(2) . . ?
C2 C1 C2 120.5(2) . 12_565 ?
C1 C2 C1 119.5(2) . 6_456 ?
C1 C2 C3 121.1(2) . . ?
C1 C2 C3 119.4(2) 6_456 . ?
N2 C3 C4 105.6(2) . . ?
N2 C3 C2 120.8(2) . . ?
C4 C3 C2 133.5(2) . . ?
C3 C4 C5 105.5(2) . . ?
C3 C4 C8 147.6(2) . . ?
C5 C4 C8 106.0(2) . . ?
N1 C5 C4 112.6(2) . . ?
N1 C5 C6 137.8(2) . . ?
C4 C5 C6 109.1(2) . . ?
C13 C6 C5 117.8(2) . . ?
C13 C6 C7 119.3(2) . . ?
C5 C6 C7 98.5(2) . . ?
C13 C6 C10 114.7(2) . . ?
C5 C6 C10 103.2(2) . . ?
C7 C6 C10 100.3(2) . . ?
C4 C8 C7 100.1(2) . . ?
C4 C8 C9 104.4(2) . . ?
C7 C8 C9 101.2(2) . . ?
C12 C7 C11 107.7(2) . . ?
C12 C7 C8 114.1(2) . . ?
C11 C7 C8 113.0(3) . . ?
C12 C7 C6 113.1(2) . . ?
C11 C7 C6 113.7(2) . . ?
C8 C7 C6 95.1(2) . . ?
O1 C14 C15 107.6(3) . . ?
O1 C14 C16 109.2(4) . . ?
C15 C14 C16 113.0(4) . . ?
C9 C10 C6 104.2(2) . . ?
C10 C9 C8 103.5(2) . . ?

_refine_diff_density_max         0.371
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.045



####################################################################### 
# 
# 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_KSPhEth_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2282576'
loop_
_audit_author_name
_audit_author_address
'Maryana Kraft'
;University of Augsburg
Germany
;
_audit_update_record             
;
2023-07-18 deposited with the CCDC.	2024-03-01 downloaded from the CCDC.
;

# start Validation Reply Form


_vrf_PLAT241_mo_KSPhEth_0m_a     
;
PROBLEM: High ?MainMol? Ueq as Compared to Neighbors of O1 Check

RESPONSE: High Ueq for O1 is probably due to a slight disorder 
	of perchlorate anions in the structure.

;

_vrf_PLAT242_mo_KSPhEth_0m_a     
;
PROBLEM: Low ?MainMol? Ueq as Compared to Neighbors of Cu1 Check
	
RESPONSE: Ueq for Cu1 is much lower than Ueq for the neighboring 
	probably disordered ClO4- anion

;

_vrf_PLAT987_mo_KSPhEth_0m_a     
;
PROBLEM: The Flack x is >> 0 - Do a BASF/TWIN Refinement Please Check
	
RESPONSE: The twin refinement was not done, since an enantiopure
	 educt was used in the synthesis of the substance and 
	the Flack parameter is close to zero.
 Flack x =    0.029(36) by classical fit to all intensities
              0.018(5) from 1911 selected quotients (Parsons' method)
	The twin refinement would result in BASF 0.02897 with esd 0.03633.
;

# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C63 H78 Cl Cu N6 O7'
_chemical_formula_weight         1130.30

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'

_space_group_crystal_system      cubic
_space_group_IT_number           198
_space_group_name_H-M_alt        'P 21 3'
_space_group_name_Hall           'P 2ac 2ab 3'

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

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

_cell_length_a                   18.2489(2)
_cell_length_b                   18.2489(2)
_cell_length_c                   18.2489(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6077.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9833
_cell_measurement_theta_min      2.4955
_cell_measurement_theta_max      30.666

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_F_000             2400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.459
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7082
_exptl_absorpt_correction_T_max  0.7418
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture APEX 3'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73245
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.232
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4660
_reflns_number_gt                4445
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.832
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'SAINT V8.40A'
_computing_data_reduction        'SAINT V8.40A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1300P)²+10.6900P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1911 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.018(5)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         4660
_refine_ls_number_parameters     209
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0775
_refine_ls_wR_factor_ref         0.2135
_refine_ls_wR_factor_gt          0.2099
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C11P C 0.6216(11) 0.2849(9) 0.1788(11) 0.108(8) Uiso 0.547(12) 1 d G . P A 1
H11P H 0.596728 0.252228 0.210784 0.129 Uiso 0.547(12) 1 calc R U P A 1
C12P C 0.5914(8) 0.3529(9) 0.1627(9) 0.071(5) Uiso 0.547(12) 1 d G . P A 1
C13P C 0.6279(12) 0.4007(9) 0.1159(11) 0.113(9) Uiso 0.547(12) 1 d G . P A 1
H13P H 0.607237 0.447198 0.104942 0.135 Uiso 0.547(12) 1 calc R U P A 1
C14P C 0.6945(12) 0.3804(14) 0.0851(13) 0.148(14) Uiso 0.547(12) 1 d G . P A 1
H14P H 0.719392 0.412984 0.053051 0.177 Uiso 0.547(12) 1 calc R U P A 1
C15P C 0.7247(10) 0.3123(16) 0.1011(15) 0.179(19) Uiso 0.547(12) 1 d G . P A 1
H15P H 0.770216 0.298392 0.080026 0.215 Uiso 0.547(12) 1 calc R U P A 1
C16P C 0.6883(12) 0.2645(11) 0.1479(15) 0.133(12) Uiso 0.547(12) 1 d G . P A 1
H16P H 0.708885 0.218013 0.158892 0.159 Uiso 0.547(12) 1 calc R U P A 1
C17P C 0.5206(13) 0.3837(14) 0.1982(13) 0.082(6) Uiso 0.547(12) 1 d . . P A 1
H17P H 0.533206 0.431873 0.221035 0.099 Uiso 0.547(12) 1 calc R U P A 1
C18P C 0.4667(12) 0.3985(10) 0.1369(10) 0.058(4) Uiso 0.547(12) 1 d . . P A 1
H18A H 0.485003 0.438723 0.106328 0.087 Uiso 0.547(12) 1 calc R U P A 1
H18B H 0.419151 0.412157 0.157788 0.087 Uiso 0.547(12) 1 calc R U P A 1
H18C H 0.461099 0.354351 0.106904 0.087 Uiso 0.547(12) 1 calc R U P A 1
C1PH C 0.5358(9) 0.3492(8) 0.1400(7) 0.044(4) Uiso 0.453(12) 1 d G . P A 2
C2PH C 0.5588(9) 0.3128(8) 0.0771(8) 0.067(5) Uiso 0.453(12) 1 d G . P A 2
H2PH H 0.590160 0.271495 0.081041 0.080 Uiso 0.453(12) 1 calc R U P A 2
C3PH C 0.5358(13) 0.3369(12) 0.0086(7) 0.085(8) Uiso 0.453(12) 1 d G . P A 2
H3PH H 0.551506 0.311992 -0.034319 0.102 Uiso 0.453(12) 1 calc R U P A 2
C4PH C 0.4898(17) 0.3974(15) 0.0029(11) 0.27(5) Uiso 0.453(12) 1 d G . P A 2
H4PH H 0.474142 0.413800 -0.043921 0.328 Uiso 0.453(12) 1 calc R U P A 2
C5PH C 0.4668(16) 0.4338(14) 0.0657(15) 0.20(2) Uiso 0.453(12) 1 d G . P A 2
H5PH H 0.435434 0.475111 0.061836 0.237 Uiso 0.453(12) 1 calc R U P A 2
C6PH C 0.4898(13) 0.4097(11) 0.1343(12) 0.14(2) Uiso 0.453(12) 1 d G . P A 2
H6PH H 0.474088 0.434615 0.177196 0.168 Uiso 0.453(12) 1 calc R U P A 2
C7PH C 0.5571(15) 0.3053(14) 0.2071(13) 0.073(6) Uiso 0.453(12) 1 d . . P A 2
H7PH H 0.544423 0.253235 0.195746 0.087 Uiso 0.453(12) 1 calc R U P A 2
C8PH C 0.6337(11) 0.3049(12) 0.2303(12) 0.058(5) Uiso 0.453(12) 1 d . . P A 2
H8PA H 0.659535 0.264672 0.205847 0.088 Uiso 0.453(12) 1 calc R U P A 2
H8PB H 0.636232 0.298094 0.283502 0.088 Uiso 0.453(12) 1 calc R U P A 2
H8PC H 0.656636 0.351596 0.217082 0.088 Uiso 0.453(12) 1 calc R U P A 2
Cu1 Cu 0.44145(3) 0.44145(3) 0.44145(3) 0.0186(3) Uani 1 3 d S T P . .
Cl1 Cl 0.32189(13) 0.32189(13) 0.32189(13) 0.0755(12) Uani 1 3 d S T P . .
O1 O 0.3614(4) 0.3614(4) 0.3614(4) 0.124(7) Uani 1 3 d S T P . .
O2 O 0.3433(9) 0.3213(8) 0.2479(5) 0.151(6) Uani 1 1 d . U . . .
N1 N 0.5095(3) 0.3599(2) 0.4652(2) 0.0239(9) Uani 1 1 d . . . . .
N2 N 0.5298(3) 0.3059(3) 0.4169(3) 0.0284(10) Uani 1 1 d . . . . .
H2 H 0.514284 0.303666 0.371289 0.034 Uiso 1 1 calc R U . . .
C1 C 0.5770(3) 0.2558(3) 0.4474(3) 0.0308(12) Uani 1 1 d . . . . .
C2 C 0.6035(3) 0.1913(3) 0.4070(3) 0.0327(13) Uani 1 1 d . . . . .
C3 C 0.5667(4) 0.1652(3) 0.3451(3) 0.0355(13) Uani 1 1 d . . . . .
H3 H 0.523967 0.189422 0.327985 0.043 Uiso 1 1 calc R U . . .
O3 O 0.5057(6) 0.3287(7) 0.2612(5) 0.109(4) Uani 1 1 d . . . . .
H3A H 0.464390 0.309234 0.255143 0.131 Uiso 1 1 calc R U . A 1
C4 C 0.5452(3) 0.3427(3) 0.5267(3) 0.0239(10) Uani 1 1 d . . . . .
C5 C 0.5881(3) 0.2790(3) 0.5186(3) 0.0305(12) Uani 1 1 d . . . . .
C6 C 0.6180(4) 0.2624(4) 0.5935(4) 0.0407(16) Uani 1 1 d . . . . .
H6 H 0.662092 0.229971 0.595341 0.049 Uiso 1 1 calc R U . . .
C7 C 0.6286(4) 0.3429(3) 0.6230(3) 0.0338(13) Uani 1 1 d . . . . .
C8 C 0.5480(4) 0.3670(3) 0.6054(3) 0.0308(12) Uani 1 1 d . . . . .
C9 C 0.5262(4) 0.4453(4) 0.6218(3) 0.0389(14) Uani 1 1 d . . . . .
H9A H 0.554545 0.478698 0.590673 0.058 Uiso 1 1 calc R U . . .
H9B H 0.536140 0.456236 0.673421 0.058 Uiso 1 1 calc R U . . .
H9C H 0.473819 0.451792 0.611883 0.058 Uiso 1 1 calc R U . . .
C10 C 0.6871(4) 0.3860(4) 0.5824(4) 0.0449(16) Uani 1 1 d . . . . .
H10A H 0.679686 0.380778 0.529491 0.067 Uiso 1 1 calc R U . . .
H10B H 0.735617 0.367173 0.595650 0.067 Uiso 1 1 calc R U . . .
H10C H 0.683703 0.437849 0.595952 0.067 Uiso 1 1 calc R U . . .
C11 C 0.6468(5) 0.3462(4) 0.7052(4) 0.051(2) Uani 1 1 d . . . . .
H11A H 0.693854 0.321869 0.714109 0.076 Uiso 1 1 calc R U . . .
H11B H 0.608237 0.321288 0.733079 0.076 Uiso 1 1 calc R U . . .
H11C H 0.649910 0.397464 0.720791 0.076 Uiso 1 1 calc R U . . .
C12 C 0.5509(6) 0.2370(4) 0.6391(4) 0.056(2) Uani 1 1 d . . . . .
H12A H 0.566120 0.218979 0.687983 0.068 Uiso 1 1 calc R U . . .
H12B H 0.523452 0.197882 0.613512 0.068 Uiso 1 1 calc R U . . .
C13 C 0.5041(5) 0.3081(4) 0.6458(4) 0.0483(18) Uani 1 1 d . . . . .
H13A H 0.455405 0.301327 0.622863 0.058 Uiso 1 1 calc R U . . .
H13B H 0.497137 0.321757 0.697874 0.058 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
C11P C12P 1.3900 . ?
C11P C16P 1.3900 . ?
C11P H11P 0.9500 . ?
C12P C13P 1.3900 . ?
C12P C17P 1.55(3) . ?
C13P C14P 1.3900 . ?
C13P H13P 0.9500 . ?
C14P C15P 1.3900 . ?
C14P H14P 0.9500 . ?
C15P C16P 1.3900 . ?
C15P H15P 0.9500 . ?
C16P H16P 0.9500 . ?
C17P C18P 1.51(3) . ?
C17P O3 1.55(3) . ?
C17P H17P 1.0000 . ?
C18P H18A 0.9800 . ?
C18P H18B 0.9800 . ?
C18P H18C 0.9800 . ?
C1PH C2PH 1.3900 . ?
C1PH C6PH 1.3900 . ?
C1PH C7PH 1.52(3) . ?
C2PH C3PH 1.3900 . ?
C2PH H2PH 0.9500 . ?
C3PH C4PH 1.3900 . ?
C3PH H3PH 0.9500 . ?
C4PH C5PH 1.3900 . ?
C4PH H4PH 0.9500 . ?
C5PH C6PH 1.3900 . ?
C5PH H5PH 0.9500 . ?
C6PH H6PH 0.9500 . ?
C7PH O3 1.43(3) . ?
C7PH C8PH 1.46(3) . ?
C7PH H7PH 1.0000 . ?
C8PH H8PA 0.9800 . ?
C8PH H8PB 0.9800 . ?
C8PH H8PC 0.9800 . ?
Cu1 N1 1.987(4) . ?
Cu1 N1 1.987(4) 9 ?
Cu1 N1 1.987(4) 5 ?
Cl1 O1 1.249(13) . ?
Cl1 O2 1.405(11) . ?
Cl1 O2 1.405(11) 9 ?
Cl1 O2 1.405(11) 5 ?
N1 C4 1.335(7) . ?
N1 N2 1.373(6) . ?
N2 C1 1.375(7) . ?
N2 H2 0.8800 . ?
C1 C5 1.381(8) . ?
C1 C2 1.470(7) . ?
C2 C3 1.394(7) 11_556 ?
C2 C3 1.397(7) . ?
C3 H3 0.9500 . ?
O3 H3A 0.8400 . ?
C4 C5 1.410(7) . ?
C4 C8 1.503(7) . ?
C5 C6 1.502(8) . ?
C6 C12 1.551(13) . ?
C6 C7 1.576(9) . ?
C6 H6 1.0000 . ?
C7 C10 1.519(11) . ?
C7 C11 1.538(8) . ?
C7 C8 1.569(9) . ?
C8 C9 1.514(8) . ?
C8 C13 1.530(10) . ?
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 . ?
C12 C13 1.558(12) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 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
C12P C11P C16P 120.0 . . ?
C12P C11P H11P 120.0 . . ?
C16P C11P H11P 120.0 . . ?
C13P C12P C11P 120.0 . . ?
C13P C12P C17P 115.4(15) . . ?
C11P C12P C17P 124.5(15) . . ?
C14P C13P C12P 120.0 . . ?
C14P C13P H13P 120.0 . . ?
C12P C13P H13P 120.0 . . ?
C13P C14P C15P 120.0 . . ?
C13P C14P H14P 120.0 . . ?
C15P C14P H14P 120.0 . . ?
C16P C15P C14P 120.0 . . ?
C16P C15P H15P 120.0 . . ?
C14P C15P H15P 120.0 . . ?
C15P C16P C11P 120.0 . . ?
C15P C16P H16P 120.0 . . ?
C11P C16P H16P 120.0 . . ?
C18P C17P O3 123.4(19) . . ?
C18P C17P C12P 107.4(17) . . ?
O3 C17P C12P 102.8(16) . . ?
C18P C17P H17P 107.5 . . ?
O3 C17P H17P 107.5 . . ?
C12P C17P H17P 107.5 . . ?
C17P C18P H18A 109.5 . . ?
C17P C18P H18B 109.5 . . ?
H18A C18P H18B 109.5 . . ?
C17P C18P H18C 109.5 . . ?
H18A C18P H18C 109.5 . . ?
H18B C18P H18C 109.5 . . ?
C2PH C1PH C6PH 120.0 . . ?
C2PH C1PH C7PH 109.7(14) . . ?
C6PH C1PH C7PH 129.5(14) . . ?
C1PH C2PH C3PH 120.0 . . ?
C1PH C2PH H2PH 120.0 . . ?
C3PH C2PH H2PH 120.0 . . ?
C4PH C3PH C2PH 120.0 . . ?
C4PH C3PH H3PH 120.0 . . ?
C2PH C3PH H3PH 120.0 . . ?
C3PH C4PH C5PH 120.0 . . ?
C3PH C4PH H4PH 120.0 . . ?
C5PH C4PH H4PH 120.0 . . ?
C6PH C5PH C4PH 120.0 . . ?
C6PH C5PH H5PH 120.0 . . ?
C4PH C5PH H5PH 120.0 . . ?
C5PH C6PH C1PH 120.0 . . ?
C5PH C6PH H6PH 120.0 . . ?
C1PH C6PH H6PH 120.0 . . ?
O3 C7PH C8PH 115.5(19) . . ?
O3 C7PH C1PH 103.5(18) . . ?
C8PH C7PH C1PH 119(2) . . ?
O3 C7PH H7PH 106.0 . . ?
C8PH C7PH H7PH 106.0 . . ?
C1PH C7PH H7PH 106.0 . . ?
C7PH C8PH H8PA 109.5 . . ?
C7PH C8PH H8PB 109.5 . . ?
H8PA C8PH H8PB 109.5 . . ?
C7PH C8PH H8PC 109.5 . . ?
H8PA C8PH H8PC 109.5 . . ?
H8PB C8PH H8PC 109.5 . . ?
N1 Cu1 N1 119.70(3) . 9 ?
N1 Cu1 N1 119.71(3) . 5 ?
N1 Cu1 N1 119.71(3) 9 5 ?
O1 Cl1 O2 113.5(7) . . ?
O1 Cl1 O2 113.5(7) . 9 ?
O2 Cl1 O2 105.2(8) . 9 ?
O1 Cl1 O2 113.5(7) . 5 ?
O2 Cl1 O2 105.2(8) . 5 ?
O2 Cl1 O2 105.2(8) 9 5 ?
C4 N1 N2 103.9(4) . . ?
C4 N1 Cu1 131.6(4) . . ?
N2 N1 Cu1 124.5(3) . . ?
N1 N2 C1 112.7(4) . . ?
N1 N2 H2 123.7 . . ?
C1 N2 H2 123.7 . . ?
N2 C1 C5 105.6(5) . . ?
N2 C1 C2 122.3(5) . . ?
C5 C1 C2 132.0(5) . . ?
C3 C2 C3 120.2(6) 11_556 . ?
C3 C2 C1 118.3(5) 11_556 . ?
C3 C2 C1 121.4(5) . . ?
C2 C3 C2 119.8(6) 8_645 . ?
C2 C3 H3 120.1 8_645 . ?
C2 C3 H3 120.1 . . ?
C17P O3 H3A 109.5 . . ?
N1 C4 C5 112.1(5) . . ?
N1 C4 C8 138.7(5) . . ?
C5 C4 C8 108.9(4) . . ?
C1 C5 C4 105.6(5) . . ?
C1 C5 C6 148.0(5) . . ?
C4 C5 C6 105.8(5) . . ?
C5 C6 C12 105.2(6) . . ?
C5 C6 C7 99.7(5) . . ?
C12 C6 C7 101.1(6) . . ?
C5 C6 H6 116.2 . . ?
C12 C6 H6 116.2 . . ?
C7 C6 H6 116.2 . . ?
C10 C7 C11 107.7(6) . . ?
C10 C7 C8 114.4(5) . . ?
C11 C7 C8 113.1(6) . . ?
C10 C7 C6 113.8(6) . . ?
C11 C7 C6 113.3(5) . . ?
C8 C7 C6 94.3(5) . . ?
C4 C8 C9 117.3(5) . . ?
C4 C8 C13 103.6(5) . . ?
C9 C8 C13 115.4(6) . . ?
C4 C8 C7 98.4(4) . . ?
C9 C8 C7 118.1(5) . . ?
C13 C8 C7 101.3(5) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C12 C13 103.1(6) . . ?
C6 C12 H12A 111.2 . . ?
C13 C12 H12A 111.2 . . ?
C6 C12 H12B 111.2 . . ?
C13 C12 H12B 111.2 . . ?
H12A C12 H12B 109.1 . . ?
C8 C13 C12 105.0(6) . . ?
C8 C13 H13A 110.7 . . ?
C12 C13 H13A 110.7 . . ?
C8 C13 H13B 110.7 . . ?
C12 C13 H13B 110.7 . . ?
H13A C13 H13B 108.8 . . ?

_refine_diff_density_max         1.092
_refine_diff_density_min         -1.081
_refine_diff_density_rms         0.107

####################################################################### 
# 
# 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_ks571a_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2282575'
loop_
_audit_author_name
_audit_author_address
'Maryana Kraft'
;University of Augsburg
Germany
;
_audit_update_record             
;
2023-07-18 deposited with the CCDC.	2024-03-01 downloaded from the CCDC.
;

# start Validation Reply Form

_vrf_PLAT417_mo_ks571a_0m_a_sq   
;
PROBLEM: Short Inter D-H..H-D H2 ..H3A . 1.97 Ang.
			y,z,x = 9_555 Check
	
RESPONSE: The hydrogen atoms in butanol-2 were added by 
	HFIX 147 and are oriented in the direction of an O 
	atom of ClO4-.  Probably light disorder in butanol-2 
	causes the short H-H distances. 

;

# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H78 Cl Cu N6 O7'
_chemical_formula_weight         986.18

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'

_space_group_crystal_system      cubic
_space_group_IT_number           198
_space_group_name_H-M_alt        'P 21 3'
_space_group_name_Hall           'P 2ac 2ab 3'

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

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

_cell_length_a                   18.0076(3)
_cell_length_b                   18.0076(3)
_cell_length_c                   18.0076(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5839.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9517
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      29.35

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_F_000             2112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.468
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6992
_exptl_absorpt_correction_T_max  0.7251
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture APEX 3'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            157489
_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.262
_diffrn_reflns_theta_max         26.993
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4251
_reflns_number_gt                4142
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.828
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'SAINT V8.40A'
_computing_data_reduction        'SAINT V8.40A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1234P)²+8.0194P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1801 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.012(5)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         4251
_refine_ls_number_parameters     185
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0698
_refine_ls_wR_factor_ref         0.1940
_refine_ls_wR_factor_gt          0.1912
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.18576(3) 0.18576(3) 0.18576(3) 0.0238(3) Uani 1 3 d S T P . .
N1 N 0.0993(2) 0.2421(2) 0.2214(2) 0.0258(8) Uani 1 1 d . . . . .
N2 N 0.0440(3) 0.2662(2) 0.1753(2) 0.0328(10) Uani 1 1 d . . . . .
H2 H 0.042117 0.256400 0.127512 0.039 Uiso 1 1 calc R U . . .
C1 C -0.0752(3) 0.3349(3) 0.1748(4) 0.0443(15) Uani 1 1 d . . . . .
C2 C 0.0810(3) 0.2703(3) 0.2877(3) 0.0236(9) Uani 1 1 d . . . . .
C3 C -0.1027(4) 0.2984(3) 0.1123(4) 0.0436(15) Uani 1 1 d . . . . .
H3 H -0.078725 0.254793 0.094918 0.052 Uiso 1 1 calc R U . . .
C4 C -0.0083(3) 0.3075(3) 0.2125(3) 0.0373(12) Uani 1 1 d . . . . .
C5 C 0.1067(3) 0.2641(3) 0.3670(3) 0.0308(11) Uani 1 1 d . . . . .
C6 C 0.0155(3) 0.3106(3) 0.2854(3) 0.0319(10) Uani 1 1 d . . . . .
C7 C -0.0014(3) 0.3315(3) 0.3657(3) 0.0329(11) Uani 1 1 d . . . . .
H7 H -0.035539 0.374758 0.372694 0.039 Uiso 1 1 calc R U . . .
C8 C 0.0799(3) 0.3426(3) 0.3947(3) 0.0337(11) Uani 1 1 d . . . . .
C9 C 0.1207(4) 0.4059(4) 0.3623(4) 0.0505(16) Uani 1 1 d . . . . .
H9A H 0.102920 0.452262 0.384558 0.076 Uiso 1 1 calc R U . . .
H9B H 0.112364 0.407252 0.308513 0.076 Uiso 1 1 calc R U . . .
H9C H 0.173889 0.400206 0.372254 0.076 Uiso 1 1 calc R U . . .
C10 C -0.0252(5) 0.2598(4) 0.4026(4) 0.0558(18) Uani 1 1 d . . . . .
H10A H -0.065260 0.235266 0.374137 0.067 Uiso 1 1 calc R U . . .
H10B H -0.042524 0.268829 0.453989 0.067 Uiso 1 1 calc R U . . .
C11 C 0.0828(5) 0.3495(4) 0.4802(4) 0.063(2) Uani 1 1 d . . . . .
H11A H 0.134543 0.347422 0.496855 0.094 Uiso 1 1 calc R U . . .
H11B H 0.054883 0.308459 0.502682 0.094 Uiso 1 1 calc R U . . .
H11C H 0.060693 0.396837 0.495383 0.094 Uiso 1 1 calc R U . . .
C12 C 0.1868(4) 0.2426(4) 0.3807(3) 0.0486(16) Uani 1 1 d . . . . .
H12A H 0.195343 0.191935 0.362800 0.073 Uiso 1 1 calc R U . . .
H12B H 0.197345 0.245037 0.434032 0.073 Uiso 1 1 calc R U . . .
H12C H 0.219603 0.276990 0.354148 0.073 Uiso 1 1 calc R U . . .
C13 C 0.0469(5) 0.2124(4) 0.4020(4) 0.0539(18) Uani 1 1 d . . . . .
H13A H 0.040156 0.167015 0.371795 0.065 Uiso 1 1 calc R U . . .
H13B H 0.061137 0.197892 0.453079 0.065 Uiso 1 1 calc R U . . .
Cl Cl 0.06259(10) 0.06259(10) 0.06259(10) 0.0705(10) Uani 1 3 d S T P . .
O1 O 0.0202(5) 0.0202(5) 0.0202(5) 0.136(7) Uani 1 3 d S T P . .
O2 O 0.0101(7) 0.1102(6) 0.1007(6) 0.131(4) Uani 1 1 d . U . . .
O3 O 0.0188(4) 0.0759(7) 0.2586(4) 0.100(3) Uani 1 1 d . . . . .
H3A H 0.026842 0.058336 0.216163 0.121 Uiso 1 1 calc R U . . .
C15 C -0.0510(11) 0.0471(11) 0.2869(10) 0.143(6) Uiso 1 1 d D . . . .
H15 H -0.064063 0.003805 0.254644 0.171 Uiso 1 1 calc R U . . .
C17 C -0.1204(11) 0.1130(11) 0.2262(11) 0.140(6) Uiso 1 1 d D . . . .
H17A H -0.069812 0.130729 0.216840 0.210 Uiso 1 1 calc R U . . .
H17B H -0.155730 0.153434 0.217368 0.210 Uiso 1 1 calc R U . . .
H17C H -0.131574 0.071493 0.192875 0.210 Uiso 1 1 calc R U . . .
C14 C -0.0342(11) 0.0143(10) 0.3660(10) 0.137(6) Uiso 1 1 d D . . . .
H14A H -0.008495 -0.033353 0.360755 0.205 Uiso 1 1 calc R U . . .
H14B H -0.080955 0.006905 0.392797 0.205 Uiso 1 1 calc R U . . .
H14C H -0.002694 0.049005 0.393639 0.205 Uiso 1 1 calc R U . . .
C16 C -0.127(2) 0.087(3) 0.3057(19) 0.40(3) Uiso 1 1 d D . . . .
H16A H -0.168905 0.053683 0.315888 0.601 Uiso 1 1 calc R U . . .
H16B H -0.122849 0.127379 0.343271 0.601 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
Cu N1 1.966(4) . ?
Cu N1 1.966(4) 9 ?
Cu N1 1.966(4) 5 ?
N1 C2 1.338(6) . ?
N1 N2 1.367(5) . ?
N2 C4 1.373(7) . ?
N2 H2 0.8800 . ?
C1 C3 1.393(7) 8 ?
C1 C3 1.395(7) . ?
C1 C4 1.468(7) . ?
C2 C6 1.386(7) . ?
C2 C5 1.505(6) . ?
C3 H3 0.9500 . ?
C4 C6 1.381(7) . ?
C5 C12 1.513(8) . ?
C5 C13 1.557(10) . ?
C5 C8 1.576(7) . ?
C6 C7 1.525(7) . ?
C7 C10 1.514(10) . ?
C7 C8 1.566(7) . ?
C7 H7 1.0000 . ?
C8 C9 1.477(9) . ?
C8 C11 1.546(8) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C13 1.553(11) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
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 0.9900 . ?
C13 H13B 0.9900 . ?
Cl O1 1.323(17) . ?
Cl O2 1.449(10) 9 ?
Cl O2 1.449(10) 5 ?
Cl O2 1.449(10) . ?
O3 C15 1.45(2) . ?
O3 H3A 0.8400 . ?
C15 C14 1.570(19) . ?
C15 C16 1.58(2) . ?
C15 C17 2.04(3) . ?
C15 H15 1.0000 . ?
C17 C16 1.51(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 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
N1 Cu N1 119.913(13) . 9 ?
N1 Cu N1 119.913(13) . 5 ?
N1 Cu N1 119.913(13) 9 5 ?
C2 N1 N2 104.0(4) . . ?
C2 N1 Cu 133.0(3) . . ?
N2 N1 Cu 122.8(3) . . ?
N1 N2 C4 112.0(4) . . ?
N1 N2 H2 124.0 . . ?
C4 N2 H2 124.0 . . ?
C3 C1 C3 119.2(5) 8 . ?
C3 C1 C4 120.4(5) 8 . ?
C3 C1 C4 120.4(5) . . ?
N1 C2 C6 112.4(4) . . ?
N1 C2 C5 137.8(4) . . ?
C6 C2 C5 109.3(4) . . ?
C1 C3 C1 120.8(5) 11_455 . ?
C1 C3 H3 119.6 11_455 . ?
C1 C3 H3 119.6 . . ?
N2 C4 C6 105.8(4) . . ?
N2 C4 C1 121.3(5) . . ?
C6 C4 C1 132.8(5) . . ?
C2 C5 C12 117.9(5) . . ?
C2 C5 C13 102.5(5) . . ?
C12 C5 C13 116.2(5) . . ?
C2 C5 C8 98.0(4) . . ?
C12 C5 C8 118.0(5) . . ?
C13 C5 C8 101.2(4) . . ?
C4 C6 C2 105.7(4) . . ?
C4 C6 C7 148.2(5) . . ?
C2 C6 C7 105.7(4) . . ?
C10 C7 C6 105.2(5) . . ?
C10 C7 C8 103.1(5) . . ?
C6 C7 C8 99.3(4) . . ?
C10 C7 H7 115.7 . . ?
C6 C7 H7 115.7 . . ?
C8 C7 H7 115.7 . . ?
C9 C8 C11 108.4(6) . . ?
C9 C8 C7 115.5(5) . . ?
C11 C8 C7 112.0(6) . . ?
C9 C8 C5 114.5(5) . . ?
C11 C8 C5 112.2(5) . . ?
C7 C8 C5 93.9(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 C13 103.2(6) . . ?
C7 C10 H10A 111.1 . . ?
C13 C10 H10A 111.1 . . ?
C7 C10 H10B 111.1 . . ?
C13 C10 H10B 111.1 . . ?
H10A C10 H10B 109.1 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C12 H12A 109.5 . . ?
C5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 C5 104.7(5) . . ?
C10 C13 H13A 110.8 . . ?
C5 C13 H13A 110.8 . . ?
C10 C13 H13B 110.8 . . ?
C5 C13 H13B 110.8 . . ?
H13A C13 H13B 108.9 . . ?
O1 Cl O2 103.8(5) . 9 ?
O1 Cl O2 103.8(5) . 5 ?
O2 Cl O2 114.5(4) 9 5 ?
O1 Cl O2 103.8(5) . . ?
O2 Cl O2 114.5(4) 9 . ?
O2 Cl O2 114.5(4) 5 . ?
C15 O3 H3A 109.5 . . ?
O3 C15 C14 106.6(15) . . ?
O3 C15 C16 131(2) . . ?
C14 C15 C16 98.3(17) . . ?
O3 C15 C17 97.8(12) . . ?
C14 C15 C17 145.2(15) . . ?
C16 C15 C17 47.1(12) . . ?
O3 C15 H15 106.2 . . ?
C14 C15 H15 106.2 . . ?
C16 C15 H15 106.2 . . ?
C17 C15 H15 89.9 . . ?
C16 C17 C15 50.2(12) . . ?
C16 C17 H17A 109.5 . . ?
C15 C17 H17A 73.3 . . ?
C16 C17 H17B 109.5 . . ?
C15 C17 H17B 156.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
C15 C17 H17C 90.6 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C16 C15 82.6(19) . . ?
C17 C16 H16A 114.9 . . ?
C15 C16 H16A 114.9 . . ?
C17 C16 H16B 114.9 . . ?
C15 C16 H16B 114.9 . . ?
H16A C16 H16B 111.9 . . ?

_refine_diff_density_max         1.259
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.087



####################################################################### 
# 
# 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_KS586_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2282574'
loop_
_audit_author_name
_audit_author_address
'Maryana Kraft'
;University of Augsburg
Germany
;
_audit_update_record             
;
2023-07-18 deposited with the CCDC.	2024-03-01 downloaded from the CCDC.
;

# start Validation Reply Form

_vrf_PLAT241_mo_KS586_0m_a       
;
PROBLEM: High ?MainMol? Ueq as Compared to Neighbors of O2 Check
	

RESPONSE: High Ueq for O2 is probably due to a slight disorder 
	of perchlorate anions in the structure.

;

_vrf_PLAT242_mo_KS586_0m_a       
;
PROBLEM: Low ?MainMol? Ueq as Compared to Neighbors of Cu1 Check
	

RESPONSE: Ueq for Cu1 is much lower than Ueq for the neighboring 
	probably disordered ClO4- anion

;

# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C63 H78 Cl Cu N6 O7'
_chemical_formula_weight         1130.30

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'

_space_group_crystal_system      cubic
_space_group_IT_number           198
_space_group_name_H-M_alt        'P 21 3'
_space_group_name_Hall           'P 2ac 2ab 3'

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

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

_cell_length_a                   18.2443(3)
_cell_length_b                   18.2443(3)
_cell_length_c                   18.2443(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6072.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9546
_cell_measurement_theta_min      2.497
_cell_measurement_theta_max      28.107

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_F_000             2400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.460
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6893
_exptl_absorpt_correction_T_max  0.7252
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture APEX 3'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            161438
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.233
_diffrn_reflns_theta_max         26.479
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4202
_reflns_number_gt                4032
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.827
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'SAINT V8.40A'
_computing_data_reduction        'SAINT V8.40A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1264P)²+12.2029P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1769 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(4)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         4202
_refine_ls_number_parameters     209
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0760
_refine_ls_wR_factor_ref         0.2082
_refine_ls_wR_factor_gt          0.2049
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1PH C 0.5364(9) 0.1509(9) 0.6398(7) 0.047(4) Uiso 0.454(12) 1 d G . P A 1
C2PH C 0.5593(10) 0.1868(8) 0.5767(9) 0.073(6) Uiso 0.454(12) 1 d G . P A 1
H2PH H 0.590146 0.228600 0.580189 0.087 Uiso 0.454(12) 1 calc R U P A 1
C3PH C 0.5372(14) 0.1614(13) 0.5083(7) 0.092(9) Uiso 0.454(12) 1 d G . P A 1
H3PH H 0.552885 0.185935 0.465117 0.110 Uiso 0.454(12) 1 calc R U P A 1
C4PH C 0.4921(18) 0.1002(16) 0.5031(12) 0.33(6) Uiso 0.454(12) 1 d G . P A 1
H4PH H 0.477019 0.082887 0.456411 0.395 Uiso 0.454(12) 1 calc R U P A 1
C5PH C 0.4692(17) 0.0643(14) 0.5663(16) 0.21(3) Uiso 0.454(12) 1 d G . P A 1
H5PH H 0.438413 0.022504 0.562777 0.250 Uiso 0.454(12) 1 calc R U P A 1
C6PH C 0.4913(13) 0.0897(11) 0.6347(13) 0.122(16) Uiso 0.454(12) 1 d G . P A 1
H6PH H 0.475673 0.065168 0.677850 0.146 Uiso 0.454(12) 1 calc R U P A 1
C7PH C 0.5577(14) 0.1942(14) 0.7066(13) 0.069(6) Uiso 0.454(12) 1 d . . P A 1
H7PH H 0.544963 0.246246 0.695088 0.083 Uiso 0.454(12) 1 calc R U P A 1
C8PH C 0.6339(12) 0.1953(12) 0.7304(13) 0.058(5) Uiso 0.454(12) 1 d . . P A 1
H8PA H 0.635888 0.200746 0.783829 0.070 Uiso 0.454(12) 1 calc R U P A 1
H8PB H 0.659336 0.236542 0.707258 0.070 Uiso 0.454(12) 1 calc R U P A 1
H8PC H 0.657793 0.149300 0.716244 0.070 Uiso 0.454(12) 1 calc R U P A 1
C11P C 0.5912(8) 0.1475(9) 0.6626(9) 0.070(5) Uiso 0.546(12) 1 d G . P A 2
C12P C 0.6218(12) 0.2153(9) 0.6787(11) 0.108(9) Uiso 0.546(12) 1 d G . P A 2
H12P H 0.597100 0.248147 0.710663 0.130 Uiso 0.546(12) 1 calc R U P A 2
C13P C 0.6886(12) 0.2352(11) 0.6479(15) 0.130(12) Uiso 0.546(12) 1 d G . P A 2
H13P H 0.709593 0.281580 0.658915 0.156 Uiso 0.546(12) 1 calc R U P A 2
C14P C 0.7248(10) 0.1872(16) 0.6011(15) 0.176(19) Uiso 0.546(12) 1 d G . P A 2
H14P H 0.770467 0.200766 0.580088 0.211 Uiso 0.546(12) 1 calc R U P A 2
C15P C 0.6941(12) 0.1193(14) 0.5850(13) 0.150(15) Uiso 0.546(12) 1 d G . P A 2
H15P H 0.718850 0.086517 0.553010 0.180 Uiso 0.546(12) 1 calc R U P A 2
C16P C 0.6273(12) 0.0995(9) 0.6158(11) 0.108(9) Uiso 0.546(12) 1 d G . P A 2
H16P H 0.606357 0.053082 0.604757 0.129 Uiso 0.546(12) 1 calc R U P A 2
C17P C 0.5205(13) 0.1159(13) 0.6984(13) 0.079(6) Uiso 0.546(12) 1 d . . P A 2
H17P H 0.533133 0.067560 0.720974 0.095 Uiso 0.546(12) 1 calc R U P A 2
C18P C 0.4657(12) 0.1021(11) 0.6371(10) 0.060(4) Uiso 0.546(12) 1 d . . P A 2
H18A H 0.460446 0.146550 0.607401 0.090 Uiso 0.546(12) 1 calc R U P A 2
H18B H 0.418046 0.089039 0.658284 0.090 Uiso 0.546(12) 1 calc R U P A 2
H18C H 0.483129 0.061826 0.606150 0.090 Uiso 0.546(12) 1 calc R U P A 2
Cu1 Cu 0.44144(3) 0.05856(3) 0.94144(3) 0.0189(3) Uani 1 3 d S T P . .
Cl1 Cl 0.32209(13) 0.17791(13) 0.82209(13) 0.0797(14) Uani 1 3 d S T P . .
O1 O 0.3425(10) 0.1790(8) 0.7481(5) 0.159(6) Uani 1 1 d . U . . .
O2 O 0.3614(4) 0.1386(4) 0.8614(4) 0.128(7) Uani 1 3 d S T P . .
O3 O 0.5057(6) 0.1711(7) 0.7612(5) 0.109(4) Uani 1 1 d . . . . .
H3A H 0.463848 0.186981 0.750244 0.131 Uiso 1 1 calc R U . A 1
N1 N 0.5094(3) 0.1403(3) 0.9652(3) 0.0239(9) Uani 1 1 d . . . . .
N2 N 0.5300(3) 0.1941(3) 0.9169(3) 0.0284(11) Uani 1 1 d . . . . .
H2 H 0.514705 0.196168 0.871239 0.034 Uiso 1 1 calc R U . . .
C1 C 0.5769(3) 0.2443(3) 0.9473(4) 0.0314(13) Uani 1 1 d . . . . .
C2 C 0.6035(4) 0.3086(3) 0.9069(4) 0.0329(14) Uani 1 1 d . . . . .
C3 C 0.6654(3) 0.3453(4) 0.9332(4) 0.0346(14) Uani 1 1 d . . . . .
H3 H 0.689604 0.328202 0.976007 0.042 Uiso 1 1 calc R U . . .
C4 C 0.5450(3) 0.1577(3) 1.0268(3) 0.0240(11) Uani 1 1 d . . . . .
C5 C 0.5882(4) 0.2210(3) 1.0187(3) 0.0304(13) Uani 1 1 d . . . . .
C6 C 0.6180(5) 0.2375(4) 1.0936(4) 0.0409(17) Uani 1 1 d . . . . .
H6 H 0.662258 0.269771 1.095339 0.049 Uiso 1 1 calc R U . . .
C7 C 0.6284(4) 0.1571(4) 1.1230(3) 0.0345(15) Uani 1 1 d . . . . .
C8 C 0.5479(4) 0.1329(3) 1.1055(3) 0.0307(13) Uani 1 1 d . . . . .
C9 C 0.5260(4) 0.0548(4) 1.1219(3) 0.0393(15) Uani 1 1 d . . . . .
H9A H 0.473674 0.048370 1.111464 0.059 Uiso 1 1 calc R U . . .
H9B H 0.535362 0.044095 1.173678 0.059 Uiso 1 1 calc R U . . .
H9C H 0.554630 0.021374 1.091175 0.059 Uiso 1 1 calc R U . . .
C10 C 0.6469(6) 0.1538(4) 1.2052(4) 0.051(2) Uani 1 1 d . . . . .
H10A H 0.650350 0.102465 1.220745 0.076 Uiso 1 1 calc R U . . .
H10B H 0.608201 0.178362 1.233290 0.076 Uiso 1 1 calc R U . . .
H10C H 0.693785 0.178380 1.214064 0.076 Uiso 1 1 calc R U . . .
C11 C 0.6868(4) 0.1140(5) 1.0828(4) 0.0461(18) Uani 1 1 d . . . . .
H11A H 0.679203 0.118552 1.029823 0.069 Uiso 1 1 calc R U . . .
H11B H 0.683774 0.062236 1.096918 0.069 Uiso 1 1 calc R U . . .
H11C H 0.735294 0.133217 1.095648 0.069 Uiso 1 1 calc R U . . .
C12 C 0.5511(6) 0.2633(4) 1.1390(4) 0.057(2) Uani 1 1 d . . . . .
H12A H 0.523849 0.302475 1.113254 0.068 Uiso 1 1 calc R U . . .
H12B H 0.566416 0.281411 1.187819 0.068 Uiso 1 1 calc R U . . .
C13 C 0.5039(5) 0.1922(5) 1.1459(4) 0.0479(18) Uani 1 1 d . . . . .
H13A H 0.496792 0.178736 1.198014 0.058 Uiso 1 1 calc R U . . .
H13B H 0.455226 0.199076 1.122850 0.058 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
C1PH C2PH 1.3900 . ?
C1PH C6PH 1.3900 . ?
C1PH C7PH 1.50(3) . ?
C2PH C3PH 1.3900 . ?
C2PH H2PH 0.9500 . ?
C3PH C4PH 1.3900 . ?
C3PH H3PH 0.9500 . ?
C4PH C5PH 1.3900 . ?
C4PH H4PH 0.9500 . ?
C5PH C6PH 1.3900 . ?
C5PH H5PH 0.9500 . ?
C6PH H6PH 0.9500 . ?
C7PH O3 1.44(3) . ?
C7PH C8PH 1.46(3) . ?
C7PH H7PH 1.0000 . ?
C8PH H8PA 0.9800 . ?
C8PH H8PB 0.9800 . ?
C8PH H8PC 0.9800 . ?
C11P C12P 1.3900 . ?
C11P C16P 1.3900 . ?
C11P C17P 1.56(3) . ?
C12P C13P 1.3900 . ?
C12P H12P 0.9500 . ?
C13P C14P 1.3900 . ?
C13P H13P 0.9500 . ?
C14P C15P 1.3900 . ?
C14P H14P 0.9500 . ?
C15P C16P 1.3900 . ?
C15P H15P 0.9500 . ?
C16P H16P 0.9500 . ?
C17P C18P 1.52(3) . ?
C17P O3 1.55(3) . ?
C17P H17P 1.0000 . ?
C18P H18A 0.9800 . ?
C18P H18B 0.9800 . ?
C18P H18C 0.9800 . ?
Cu1 N1 1.987(5) 6_456 ?
Cu1 N1 1.987(5) 12_565 ?
Cu1 N1 1.987(5) . ?
Cl1 O2 1.244(13) . ?
Cl1 O1 1.401(11) 6_456 ?
Cl1 O1 1.401(11) 12_565 ?
Cl1 O1 1.401(11) . ?
O3 H3A 0.8400 . ?
N1 C4 1.337(7) . ?
N1 N2 1.371(7) . ?
N2 C1 1.370(7) . ?
N2 H2 0.8800 . ?
C1 C5 1.385(8) . ?
C1 C2 1.469(8) . ?
C2 C3 1.393(8) 7_665 ?
C2 C3 1.396(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.405(8) . ?
C4 C8 1.507(7) . ?
C5 C6 1.501(8) . ?
C6 C12 1.548(13) . ?
C6 C7 1.573(9) . ?
C6 H6 1.0000 . ?
C7 C11 1.515(11) . ?
C7 C10 1.539(9) . ?
C7 C8 1.566(9) . ?
C8 C9 1.509(9) . ?
C8 C13 1.536(10) . ?
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 . ?
C12 C13 1.563(12) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 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
C2PH C1PH C6PH 120.0 . . ?
C2PH C1PH C7PH 110.3(15) . . ?
C6PH C1PH C7PH 129.1(15) . . ?
C3PH C2PH C1PH 120.0 . . ?
C3PH C2PH H2PH 120.0 . . ?
C1PH C2PH H2PH 120.0 . . ?
C2PH C3PH C4PH 120.0 . . ?
C2PH C3PH H3PH 120.0 . . ?
C4PH C3PH H3PH 120.0 . . ?
C5PH C4PH C3PH 120.0 . . ?
C5PH C4PH H4PH 120.0 . . ?
C3PH C4PH H4PH 120.0 . . ?
C6PH C5PH C4PH 120.0 . . ?
C6PH C5PH H5PH 120.0 . . ?
C4PH C5PH H5PH 120.0 . . ?
C5PH C6PH C1PH 120.0 . . ?
C5PH C6PH H6PH 120.0 . . ?
C1PH C6PH H6PH 120.0 . . ?
O3 C7PH C8PH 115.2(19) . . ?
O3 C7PH C1PH 103.7(17) . . ?
C8PH C7PH C1PH 120(2) . . ?
O3 C7PH H7PH 105.7 . . ?
C8PH C7PH H7PH 105.7 . . ?
C1PH C7PH H7PH 105.7 . . ?
C7PH C8PH H8PA 109.5 . . ?
C7PH C8PH H8PB 109.5 . . ?
H8PA C8PH H8PB 109.5 . . ?
C7PH C8PH H8PC 109.5 . . ?
H8PA C8PH H8PC 109.5 . . ?
H8PB C8PH H8PC 109.5 . . ?
C12P C11P C16P 120.0 . . ?
C12P C11P C17P 125.1(15) . . ?
C16P C11P C17P 114.7(15) . . ?
C11P C12P C13P 120.0 . . ?
C11P C12P H12P 120.0 . . ?
C13P C12P H12P 120.0 . . ?
C12P C13P C14P 120.0 . . ?
C12P C13P H13P 120.0 . . ?
C14P C13P H13P 120.0 . . ?
C15P C14P C13P 120.0 . . ?
C15P C14P H14P 120.0 . . ?
C13P C14P H14P 120.0 . . ?
C16P C15P C14P 120.0 . . ?
C16P C15P H15P 120.0 . . ?
C14P C15P H15P 120.0 . . ?
C15P C16P C11P 120.0 . . ?
C15P C16P H16P 120.0 . . ?
C11P C16P H16P 120.0 . . ?
C18P C17P O3 122.4(18) . . ?
C18P C17P C11P 107.3(17) . . ?
O3 C17P C11P 102.4(15) . . ?
C18P C17P H17P 108.0 . . ?
O3 C17P H17P 108.0 . . ?
C11P C17P H17P 108.0 . . ?
C17P C18P H18A 109.5 . . ?
C17P C18P H18B 109.5 . . ?
H18A C18P H18B 109.5 . . ?
C17P C18P H18C 109.5 . . ?
H18A C18P H18C 109.5 . . ?
H18B C18P H18C 109.5 . . ?
N1 Cu1 N1 119.72(3) 6_456 12_565 ?
N1 Cu1 N1 119.72(3) 6_456 . ?
N1 Cu1 N1 119.72(3) 12_565 . ?
O2 Cl1 O1 114.2(7) . 6_456 ?
O2 Cl1 O1 114.2(7) . 12_565 ?
O1 Cl1 O1 104.3(9) 6_456 12_565 ?
O2 Cl1 O1 114.2(7) . . ?
O1 Cl1 O1 104.3(9) 6_456 . ?
O1 Cl1 O1 104.3(9) 12_565 . ?
C7PH O3 H3A 109.5 . . ?
C4 N1 N2 103.7(4) . . ?
C4 N1 Cu1 131.7(4) . . ?
N2 N1 Cu1 124.7(4) . . ?
C1 N2 N1 113.0(5) . . ?
C1 N2 H2 123.5 . . ?
N1 N2 H2 123.5 . . ?
N2 C1 C5 105.6(5) . . ?
N2 C1 C2 122.5(5) . . ?
C5 C1 C2 131.9(6) . . ?
C3 C2 C3 120.2(6) 7_665 . ?
C3 C2 C1 121.2(5) 7_665 . ?
C3 C2 C1 118.6(5) . . ?
C2 C3 C2 119.8(6) 10_646 . ?
C2 C3 H3 120.1 10_646 . ?
C2 C3 H3 120.1 . . ?
N1 C4 C5 112.3(5) . . ?
N1 C4 C8 138.4(5) . . ?
C5 C4 C8 109.1(5) . . ?
C1 C5 C4 105.5(5) . . ?
C1 C5 C6 148.0(6) . . ?
C4 C5 C6 105.8(5) . . ?
C5 C6 C12 105.2(6) . . ?
C5 C6 C7 99.6(5) . . ?
C12 C6 C7 101.3(6) . . ?
C5 C6 H6 116.1 . . ?
C12 C6 H6 116.1 . . ?
C7 C6 H6 116.1 . . ?
C11 C7 C10 107.3(6) . . ?
C11 C7 C8 114.5(5) . . ?
C10 C7 C8 113.1(6) . . ?
C11 C7 C6 113.8(6) . . ?
C10 C7 C6 113.3(6) . . ?
C8 C7 C6 94.6(5) . . ?
C4 C8 C9 117.6(5) . . ?
C4 C8 C13 103.2(5) . . ?
C9 C8 C13 115.5(6) . . ?
C4 C8 C7 98.2(5) . . ?
C9 C8 C7 118.3(6) . . ?
C13 C8 C7 101.2(6) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C12 C13 103.1(6) . . ?
C6 C12 H12A 111.2 . . ?
C13 C12 H12A 111.2 . . ?
C6 C12 H12B 111.2 . . ?
C13 C12 H12B 111.2 . . ?
H12A C12 H12B 109.1 . . ?
C8 C13 C12 104.9(6) . . ?
C8 C13 H13A 110.8 . . ?
C12 C13 H13A 110.8 . . ?
C8 C13 H13B 110.8 . . ?
C12 C13 H13B 110.8 . . ?
H13A C13 H13B 108.8 . . ?

_refine_diff_density_max         0.911
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.105

