# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_crystal2_cu_a
_audit_block_doi                 10.5517/ccdc.csd.cc2145n1
_database_code_depnum_ccdc_archive 'CCDC 1880852'
_audit_update_record             
;
2018-11-23 deposited with the CCDC.
2019-01-28 downloaded from the CCDC.
;
_audit_creation_date             2016-09-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H24 Cl2 Cu N2, 1(B F4), C6 H16 N'
_chemical_formula_sum            'C24 H40 B Cl2 Cu F4 N3'
_chemical_formula_weight         591.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.4731(5)
_cell_length_b                   13.2115(10)
_cell_length_c                   14.9811(11)
_cell_angle_alpha                86.824(4)
_cell_angle_beta                 81.552(4)
_cell_angle_gamma                81.251(4)
_cell_volume                     1445.20(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8117
_cell_measurement_temperature    221.99
_cell_measurement_theta_max      26.116
_cell_measurement_theta_min      2.751
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.984
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1297 before and 0.0695 after correction.
The Ratio of minimum to maximum transmission is 0.9084.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'bluish green'
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             618
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.022
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30697
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.062
_diffrn_reflns_theta_min         2.751
_diffrn_ambient_temperature      221.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4822
_reflns_number_total             6317
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.862
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6317
_refine_ls_number_restraints     149
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0569P)²+0.6322P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1222
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2T-C1T \\sim C2T'-C1T
 with sigma of 0.02
 C4T'-C3T \\sim C4T-C3T
 with sigma of 0.02
 C6T-C5T \\sim C6T'-C5T
 with sigma of 0.02
 F4A-F3A \\sim F4A-F1A \\sim F3A-F1A \\sim F3A-F2A \\sim F1A-F2A
 with sigma of 0.04
 B1-F4A \\sim B1-F3A \\sim B1-F1A \\sim B1-F2A
 with sigma of 0.02
 F1-F2 \\sim F1-F5 \\sim F1-F0AA \\sim F2-F5 \\sim F5-F0AA
 with sigma of 0.04
 B11-F1 \\sim B11-F2 \\sim B11-F5 \\sim B11-F0AA
 with sigma of 0.02
 B2-F2AA \\sim B2-F4 \\sim B2-F4A \\sim B2-F1AA
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(B2) = Uanis(B1) = Uanis(B11)
4. Rigid body (RIGU) restrains
 C5T, C6T'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C5T, C6T
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1T, C2T
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2T', C1T
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3T, C4T
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3T, C4T'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 B1, F3AA, F2A, F3A, F1A, B2, F4A, F2AA, F1AA, F4, B11, F1, F5, F2, F0AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: B1(0.33333) H1TC(0.5) H1TD(0.5) H1TA(0.5) H1TB(0.5) C2T(0.5)
 H2TA(0.5) H2TB(0.5) H2TC(0.5) H3TA(0.5) H3TB(0.5) H3TC(0.5) H3TD(0.5) C4T(0.5)
 H4TA(0.5) H4TB(0.5) H4TC(0.5) H5TC(0.5) H5TD(0.5) H5TA(0.5) H5TB(0.5) C6T(0.5)
 H6TA(0.5) H6TB(0.5) H6TC(0.5) C2T'(0.5) H2TD(0.5) H2TE(0.5) H2TF(0.5)
 C4T'(0.5) H4TD(0.5) H4TE(0.5) H4TF(0.5) C6T'(0.5) H6TD(0.5) H6TE(0.5)
 H6TF(0.5) F4A(0.33333) F3A(0.33333) F1A(0.33333) F2A(0.33333) F1(0.33333)
 F2(0.33333) F5(0.33333) F0AA(0.33333) B11(0.33333) B2(0.33333) F1AA(0.33333)
 F2AA(0.33333) F4(0.33333) F3AA(0.33333)
6.a Ternary CH refined with riding coordinates:
 N1T(H1T)
6.b Secondary CH2 refined with riding coordinates:
 C1T(H1TC,H1TD), C1T(H1TA,H1TB), C3T(H3TA,H3TB), C3T(H3TC,H3TD), C5T(H5TC,
 H5TD), C5T(H5TA,H5TB)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C7(H7), C9(H9), C10(H10)
6.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C2T(H2TA,H2TB,H2TC), C4T(H4TA,
 H4TB,H4TC), C6T(H6TA,H6TB,H6TC), C2T'(H2TD,H2TE,H2TF), C4T'(H4TD,H4TE,H4TF),
 C6T'(H6TD,H6TE,H6TF)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.17734(4) 0.62444(2) 0.58402(2) 0.03973(12) Uani 1 1 d . . . . .
Cl1 Cl -0.03209(11) 0.65737(6) 0.70395(6) 0.0647(2) Uani 1 1 d . . . . .
Cl2 Cl 0.28134(11) 0.77348(5) 0.58336(6) 0.0600(2) Uani 1 1 d . . . . .
N1 N 0.1591(3) 0.47335(16) 0.58903(14) 0.0372(5) Uani 1 1 d . . . . .
N2 N 0.2986(3) 0.58770(15) 0.45942(14) 0.0368(4) Uani 1 1 d . . . . .
C1 C 0.0862(4) 0.4185(2) 0.66015(17) 0.0441(6) Uani 1 1 d . . . . .
H1 H 0.0290 0.4531 0.7122 0.053 Uiso 1 1 calc R . . . .
C2 C 0.0923(4) 0.3146(2) 0.65952(18) 0.0444(6) Uani 1 1 d . . . . .
H2 H 0.0402 0.2797 0.7109 0.053 Uiso 1 1 calc R . . . .
C3 C 0.1743(3) 0.25993(19) 0.58403(17) 0.0395(6) Uani 1 1 d . . . . .
C4 C 0.2460(3) 0.31794(19) 0.51025(17) 0.0387(5) Uani 1 1 d . . . . .
H4 H 0.3006 0.2852 0.4568 0.046 Uiso 1 1 calc R . . . .
C5 C 0.2376(3) 0.42243(18) 0.51491(16) 0.0341(5) Uani 1 1 d . . . . .
C6 C 0.3126(3) 0.48826(18) 0.43936(16) 0.0348(5) Uani 1 1 d . . . . .
C7 C 0.3853(3) 0.45258(19) 0.35539(16) 0.0384(5) Uani 1 1 d . . . . .
H7 H 0.3971 0.3822 0.3450 0.046 Uiso 1 1 calc R . . . .
C8 C 0.4422(3) 0.5202(2) 0.28508(17) 0.0402(6) Uani 1 1 d . . . . .
C9 C 0.4269(4) 0.6224(2) 0.30732(19) 0.0458(6) Uani 1 1 d . . . . .
H9 H 0.4640 0.6711 0.2630 0.055 Uiso 1 1 calc R . . . .
C10 C 0.3583(4) 0.6527(2) 0.39326(18) 0.0442(6) Uani 1 1 d . . . . .
H10 H 0.3526 0.7219 0.4065 0.053 Uiso 1 1 calc R . . . .
C11 C 0.1927(4) 0.1433(2) 0.58370(19) 0.0482(7) Uani 1 1 d . . . . .
C12 C 0.3443(6) 0.0997(3) 0.6395(3) 0.0871(12) Uani 1 1 d . . . . .
H12A H 0.4584 0.1219 0.6123 0.131 Uiso 1 1 calc GR . . . .
H12B H 0.3580 0.0254 0.6412 0.131 Uiso 1 1 calc GR . . . .
H12C H 0.3125 0.1240 0.7005 0.131 Uiso 1 1 calc GR . . . .
C13 C 0.0123(5) 0.1067(3) 0.6233(3) 0.0743(10) Uani 1 1 d . . . . .
H13A H -0.0231 0.1295 0.6847 0.111 Uiso 1 1 calc GR . . . .
H13B H 0.0273 0.0325 0.6235 0.111 Uiso 1 1 calc GR . . . .
H13C H -0.0819 0.1349 0.5870 0.111 Uiso 1 1 calc GR . . . .
C14 C 0.2442(6) 0.1024(2) 0.4883(2) 0.0722(10) Uani 1 1 d . . . . .
H14A H 0.1534 0.1330 0.4510 0.108 Uiso 1 1 calc GR . . . .
H14B H 0.2490 0.0285 0.4910 0.108 Uiso 1 1 calc GR . . . .
H14C H 0.3630 0.1197 0.4626 0.108 Uiso 1 1 calc GR . . . .
C15 C 0.5027(4) 0.4851(2) 0.18868(18) 0.0499(7) Uani 1 1 d . . . . .
C16 C 0.5526(5) 0.3692(3) 0.1851(2) 0.0716(10) Uani 1 1 d . . . . .
H16A H 0.6490 0.3465 0.2216 0.107 Uiso 1 1 calc GR . . . .
H16B H 0.5945 0.3501 0.1231 0.107 Uiso 1 1 calc GR . . . .
H16C H 0.4459 0.3371 0.2083 0.107 Uiso 1 1 calc GR . . . .
C17 C 0.3417(5) 0.5192(3) 0.1361(2) 0.0749(10) Uani 1 1 d . . . . .
H17A H 0.2366 0.4884 0.1642 0.112 Uiso 1 1 calc GR . . . .
H17B H 0.3749 0.4976 0.0743 0.112 Uiso 1 1 calc GR . . . .
H17C H 0.3115 0.5932 0.1365 0.112 Uiso 1 1 calc GR . . . .
C18 C 0.6687(5) 0.5353(3) 0.1452(2) 0.0711(10) Uani 1 1 d . . . . .
H18A H 0.6372 0.6093 0.1463 0.107 Uiso 1 1 calc GR . . . .
H18B H 0.7031 0.5146 0.0832 0.107 Uiso 1 1 calc GR . . . .
H18C H 0.7704 0.5138 0.1787 0.107 Uiso 1 1 calc GR . . . .
B1 B 0.344(3) 0.8292(12) 0.0954(11) 0.0844(16) Uani 0.3333 1 d D U P A 1
N1T N 0.1480(5) 0.1194(3) 0.1109(2) 0.0892(10) Uani 1 1 d . . . . .
H1T H 0.1843 0.0454 0.1000 0.107 Uiso 1 1 calc R . . . .
C1T C 0.2963(6) 0.1497(4) 0.1494(3) 0.0896(12) Uani 1 1 d D U . . .
H1TC H 0.2645 0.2221 0.1643 0.107 Uiso 0.5 1 calc R . P B 2
H1TD H 0.4050 0.1437 0.1035 0.107 Uiso 0.5 1 calc R . P B 2
H1TA H 0.2677 0.2230 0.1613 0.107 Uiso 0.5 1 calc R . P C 1
H1TB H 0.4069 0.1399 0.1048 0.107 Uiso 0.5 1 calc R . P C 1
C2T C 0.335(4) 0.0934(18) 0.2337(11) 0.132(10) Uani 0.5 1 d D U P D 1
H2TA H 0.3959 0.1345 0.2682 0.198 Uiso 0.5 1 calc GR . P D 1
H2TB H 0.4143 0.0293 0.2194 0.198 Uiso 0.5 1 calc GR . P D 1
H2TC H 0.2218 0.0792 0.2690 0.198 Uiso 0.5 1 calc GR . P D 1
C3T C -0.0294(7) 0.1269(4) 0.1710(4) 0.1134(16) Uani 1 1 d D U . . .
H3TA H -0.0969 0.1963 0.1675 0.136 Uiso 0.5 1 calc R . P E 1
H3TB H -0.0100 0.1104 0.2338 0.136 Uiso 0.5 1 calc R . P E 1
H3TC H -0.0028 0.0949 0.2291 0.136 Uiso 0.5 1 calc R . P F 2
H3TD H -0.0688 0.1999 0.1815 0.136 Uiso 0.5 1 calc R . P F 2
C4T C -0.186(2) 0.0871(15) 0.151(2) 0.110(5) Uani 0.5 1 d D U P G 2
H4TA H -0.2239 0.1204 0.0957 0.164 Uiso 0.5 1 calc GR . P G 2
H4TB H -0.2853 0.1000 0.2001 0.164 Uiso 0.5 1 calc GR . P G 2
H4TC H -0.1556 0.0139 0.1424 0.164 Uiso 0.5 1 calc GR . P G 2
C5T C 0.1301(8) 0.1688(5) 0.0201(4) 0.1184(17) Uani 1 1 d D U . . .
H5TC H 0.0415 0.1353 -0.0052 0.142 Uiso 0.5 1 calc R . P H 2
H5TD H 0.2483 0.1506 -0.0176 0.142 Uiso 0.5 1 calc R . P H 2
H5TA H 0.0291 0.1460 -0.0044 0.142 Uiso 0.5 1 calc R . P I 1
H5TB H 0.2430 0.1501 -0.0215 0.142 Uiso 0.5 1 calc R . P I 1
C6T C 0.094(7) 0.2833(10) 0.031(2) 0.141(12) Uani 0.5 1 d D U P J 1
H6TA H 0.0378 0.3159 -0.0198 0.212 Uiso 0.5 1 calc GR . P J 1
H6TB H 0.2083 0.3086 0.0331 0.212 Uiso 0.5 1 calc GR . P J 1
H6TC H 0.0121 0.2989 0.0866 0.212 Uiso 0.5 1 calc GR . P J 1
C2T' C 0.344(3) 0.0896(18) 0.2318(12) 0.106(7) Uani 0.5 1 d D U P D 2
H2TD H 0.3298 0.0186 0.2261 0.159 Uiso 0.5 1 calc GR . P D 2
H2TE H 0.2633 0.1173 0.2843 0.159 Uiso 0.5 1 calc GR . P D 2
H2TF H 0.4696 0.0938 0.2387 0.159 Uiso 0.5 1 calc GR . P D 2
C4T' C -0.132(2) 0.0515(16) 0.139(2) 0.122(6) Uani 0.5 1 d D U P G 1
H4TD H -0.1584 0.0719 0.0781 0.183 Uiso 0.5 1 calc GR . P G 1
H4TE H -0.2458 0.0494 0.1787 0.183 Uiso 0.5 1 calc GR . P G 1
H4TF H -0.0590 -0.0158 0.1377 0.183 Uiso 0.5 1 calc GR . P G 1
C6T' C 0.076(6) 0.2818(10) 0.006(2) 0.132(9) Uani 0.5 1 d D U P J 2
H6TD H 0.0973 0.2998 -0.0579 0.197 Uiso 0.5 1 calc GR . P J 2
H6TE H 0.1484 0.3184 0.0382 0.197 Uiso 0.5 1 calc GR . P J 2
H6TF H -0.0526 0.3003 0.0287 0.197 Uiso 0.5 1 calc GR . P J 2
F4A F 0.387(3) 0.7556(15) 0.0324(13) 0.081(5) Uani 0.3333 1 d D U P K 3
F3A F 0.489(3) 0.8297(18) 0.1392(17) 0.128(6) Uani 0.3333 1 d D U P A 1
F1A F 0.326(2) 0.9184(13) 0.0454(11) 0.100(5) Uani 0.3333 1 d D U P A 1
F2A F 0.184(3) 0.8168(11) 0.1454(14) 0.117(5) Uani 0.3333 1 d D U P A 1
F1 F 0.264(3) 0.9180(10) 0.0723(10) 0.122(5) Uani 0.3333 1 d D U P L 2
F2 F 0.339(3) 0.7722(14) 0.0200(12) 0.099(5) Uani 0.3333 1 d D U P L 2
F5 F 0.194(2) 0.7791(10) 0.1551(12) 0.110(4) Uani 0.3333 1 d D U P L 2
F0AA F 0.485(3) 0.8042(17) 0.1439(16) 0.102(5) Uani 0.3333 1 d D U P L 2
B11 B 0.331(3) 0.8202(13) 0.1011(11) 0.0844(16) Uani 0.3333 1 d D U P L 2
B2 B 0.352(2) 0.8370(11) 0.0922(10) 0.0844(16) Uani 0.3333 1 d D U P K 3
F1AA F 0.1744(17) 0.8726(12) 0.1320(10) 0.133(4) Uani 0.3333 1 d D U P K 3
F2AA F 0.417(2) 0.8237(18) 0.1752(9) 0.138(5) Uani 0.3333 1 d D U P K 3
F4 F 0.4143(19) 0.9262(11) 0.0522(12) 0.113(5) Uani 0.3333 1 d D U P K 3
F3AA F 0.431(3) 0.7529(16) 0.0466(14) 0.111(5) Uani 0.3333 1 d . U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cl1 2.2181(8) . ?
Cu1 Cl2 2.2232(8) . ?
Cu1 N1 2.018(2) . ?
Cu1 N2 2.003(2) . ?
N1 C1 1.350(3) . ?
N1 C5 1.342(3) . ?
N2 C6 1.349(3) . ?
N2 C10 1.346(3) . ?
C1 H1 0.9400 . ?
C1 C2 1.366(4) . ?
C2 H2 0.9400 . ?
C2 C3 1.389(4) . ?
C3 C4 1.398(3) . ?
C3 C11 1.526(4) . ?
C4 H4 0.9400 . ?
C4 C5 1.378(3) . ?
C5 C6 1.485(3) . ?
C6 C7 1.374(3) . ?
C7 H7 0.9400 . ?
C7 C8 1.402(4) . ?
C8 C9 1.393(4) . ?
C8 C15 1.524(4) . ?
C9 H9 0.9400 . ?
C9 C10 1.372(4) . ?
C10 H10 0.9400 . ?
C11 C12 1.530(5) . ?
C11 C13 1.528(4) . ?
C11 C14 1.531(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 C16 1.522(5) . ?
C15 C17 1.532(4) . ?
C15 C18 1.539(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
B1 F3A 1.349(14) . ?
B1 F1A 1.361(14) . ?
B1 F2A 1.343(14) . ?
B1 F3AA 1.31(2) . ?
N1T H1T 0.9900 . ?
N1T C1T 1.438(5) . ?
N1T C3T 1.482(6) . ?
N1T C5T 1.491(6) . ?
C1T H1TC 0.9800 . ?
C1T H1TD 0.9800 . ?
C1T H1TA 0.9800 . ?
C1T H1TB 0.9800 . ?
C1T C2T 1.475(12) . ?
C1T C2T' 1.489(11) . ?
C2T H2TA 0.9700 . ?
C2T H2TB 0.9700 . ?
C2T H2TC 0.9700 . ?
C3T H3TA 0.9800 . ?
C3T H3TB 0.9800 . ?
C3T H3TC 0.9800 . ?
C3T H3TD 0.9800 . ?
C3T C4T 1.433(12) . ?
C3T C4T' 1.487(12) . ?
C4T H4TA 0.9700 . ?
C4T H4TB 0.9700 . ?
C4T H4TC 0.9700 . ?
C5T H5TC 0.9800 . ?
C5T H5TD 0.9800 . ?
C5T H5TA 0.9800 . ?
C5T H5TB 0.9800 . ?
C5T C6T 1.508(14) . ?
C5T C6T' 1.497(14) . ?
C6T H6TA 0.9700 . ?
C6T H6TB 0.9700 . ?
C6T H6TC 0.9700 . ?
C2T' H2TD 0.9700 . ?
C2T' H2TE 0.9700 . ?
C2T' H2TF 0.9700 . ?
C4T' H4TD 0.9700 . ?
C4T' H4TE 0.9700 . ?
C4T' H4TF 0.9700 . ?
C6T' H6TD 0.9700 . ?
C6T' H6TE 0.9700 . ?
C6T' H6TF 0.9700 . ?
F4A B2 1.407(14) . ?
F1 B11 1.382(14) . ?
F2 B11 1.391(14) . ?
F5 B11 1.373(14) . ?
F0AA B11 1.379(13) . ?
B2 F1AA 1.394(13) . ?
B2 F2AA 1.393(14) . ?
B2 F4 1.404(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cu1 Cl2 94.55(3) . . ?
N1 Cu1 Cl1 93.91(6) . . ?
N1 Cu1 Cl2 163.25(6) . . ?
N2 Cu1 Cl1 162.33(6) . . ?
N2 Cu1 Cl2 95.63(6) . . ?
N2 Cu1 N1 80.14(8) . . ?
C1 N1 Cu1 126.86(17) . . ?
C5 N1 Cu1 115.47(16) . . ?
C5 N1 C1 117.6(2) . . ?
C6 N2 Cu1 115.88(16) . . ?
C10 N2 Cu1 126.60(17) . . ?
C10 N2 C6 117.4(2) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.7(2) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 120.9(2) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 C4 115.8(2) . . ?
C2 C3 C11 121.8(2) . . ?
C4 C3 C11 122.3(2) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(2) . . ?
C5 C4 H4 119.6 . . ?
N1 C5 C4 122.2(2) . . ?
N1 C5 C6 114.3(2) . . ?
C4 C5 C6 123.5(2) . . ?
N2 C6 C5 114.1(2) . . ?
N2 C6 C7 122.4(2) . . ?
C7 C6 C5 123.5(2) . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.6(2) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C15 121.8(2) . . ?
C9 C8 C7 115.9(2) . . ?
C9 C8 C15 122.1(2) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(2) . . ?
C10 C9 H9 119.7 . . ?
N2 C10 C9 122.9(2) . . ?
N2 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C3 C11 C12 107.6(3) . . ?
C3 C11 C13 110.7(2) . . ?
C3 C11 C14 112.2(2) . . ?
C12 C11 C14 108.5(3) . . ?
C13 C11 C12 110.7(3) . . ?
C13 C11 C14 107.1(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C15 C17 107.1(2) . . ?
C8 C15 C18 110.2(2) . . ?
C16 C15 C8 111.9(2) . . ?
C16 C15 C17 109.0(3) . . ?
C16 C15 C18 109.0(3) . . ?
C17 C15 C18 109.6(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
F3A B1 F1A 106.5(15) . . ?
F2A B1 F3A 117.6(16) . . ?
F2A B1 F1A 110.3(13) . . ?
F3AA B1 F3A 91.0(18) . . ?
F3AA B1 F1A 111.4(18) . . ?
F3AA B1 F2A 118.2(18) . . ?
C1T N1T H1T 105.2 . . ?
C1T N1T C3T 115.5(4) . . ?
C1T N1T C5T 112.2(4) . . ?
C3T N1T H1T 105.2 . . ?
C3T N1T C5T 112.5(4) . . ?
C5T N1T H1T 105.2 . . ?
N1T C1T H1TC 108.5 . . ?
N1T C1T H1TD 108.5 . . ?
N1T C1T H1TA 108.6 . . ?
N1T C1T H1TB 108.6 . . ?
N1T C1T C2T 114.5(12) . . ?
N1T C1T C2T' 115.1(9) . . ?
H1TC C1T H1TD 107.5 . . ?
H1TA C1T H1TB 107.6 . . ?
C2T C1T H1TA 108.6 . . ?
C2T C1T H1TB 108.6 . . ?
C2T' C1T H1TC 108.5 . . ?
C2T' C1T H1TD 108.5 . . ?
C1T C2T H2TA 109.5 . . ?
C1T C2T H2TB 109.5 . . ?
C1T C2T H2TC 109.5 . . ?
H2TA C2T H2TB 109.5 . . ?
H2TA C2T H2TC 109.5 . . ?
H2TB C2T H2TC 109.5 . . ?
N1T C3T H3TA 110.5 . . ?
N1T C3T H3TB 110.5 . . ?
N1T C3T H3TC 106.3 . . ?
N1T C3T H3TD 106.3 . . ?
N1T C3T C4T' 106.1(11) . . ?
H3TA C3T H3TB 108.7 . . ?
H3TC C3T H3TD 106.4 . . ?
C4T C3T N1T 124.2(11) . . ?
C4T C3T H3TC 106.3 . . ?
C4T C3T H3TD 106.3 . . ?
C4T' C3T H3TA 110.5 . . ?
C4T' C3T H3TB 110.5 . . ?
C3T C4T H4TA 109.5 . . ?
C3T C4T H4TB 109.5 . . ?
C3T C4T H4TC 109.5 . . ?
H4TA C4T H4TB 109.5 . . ?
H4TA C4T H4TC 109.5 . . ?
H4TB C4T H4TC 109.5 . . ?
N1T C5T H5TC 106.6 . . ?
N1T C5T H5TD 106.6 . . ?
N1T C5T H5TA 110.2 . . ?
N1T C5T H5TB 110.2 . . ?
N1T C5T C6T 107.8(14) . . ?
N1T C5T C6T' 122.8(14) . . ?
H5TC C5T H5TD 106.6 . . ?
H5TA C5T H5TB 108.5 . . ?
C6T C5T H5TA 110.2 . . ?
C6T C5T H5TB 110.2 . . ?
C6T' C5T H5TC 106.6 . . ?
C6T' C5T H5TD 106.6 . . ?
C5T C6T H6TA 109.5 . . ?
C5T C6T H6TB 109.5 . . ?
C5T C6T H6TC 109.5 . . ?
H6TA C6T H6TB 109.5 . . ?
H6TA C6T H6TC 109.5 . . ?
H6TB C6T H6TC 109.5 . . ?
C1T C2T' H2TD 109.5 . . ?
C1T C2T' H2TE 109.5 . . ?
C1T C2T' H2TF 109.5 . . ?
H2TD C2T' H2TE 109.5 . . ?
H2TD C2T' H2TF 109.5 . . ?
H2TE C2T' H2TF 109.5 . . ?
C3T C4T' H4TD 109.5 . . ?
C3T C4T' H4TE 109.5 . . ?
C3T C4T' H4TF 109.5 . . ?
H4TD C4T' H4TE 109.5 . . ?
H4TD C4T' H4TF 109.5 . . ?
H4TE C4T' H4TF 109.5 . . ?
C5T C6T' H6TD 109.5 . . ?
C5T C6T' H6TE 109.5 . . ?
C5T C6T' H6TF 109.5 . . ?
H6TD C6T' H6TE 109.5 . . ?
H6TD C6T' H6TF 109.5 . . ?
H6TE C6T' H6TF 109.5 . . ?
F1 B11 F2 97.5(12) . . ?
F5 B11 F1 109.0(13) . . ?
F5 B11 F2 102.2(15) . . ?
F5 B11 F0AA 108.4(13) . . ?
F0AA B11 F1 120.1(15) . . ?
F0AA B11 F2 118.0(18) . . ?
F1AA B2 F4A 121.1(17) . . ?
F1AA B2 F4 103.1(13) . . ?
F2AA B2 F4A 119.5(16) . . ?
F2AA B2 F1AA 92.6(13) . . ?
F2AA B2 F4 105.5(16) . . ?
F4 B2 F4A 112.1(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C1 C2 -174.9(2) . . . . ?
Cu1 N1 C5 C4 176.03(19) . . . . ?
Cu1 N1 C5 C6 -4.3(3) . . . . ?
Cu1 N2 C6 C5 -1.1(3) . . . . ?
Cu1 N2 C6 C7 177.15(19) . . . . ?
Cu1 N2 C10 C9 -174.7(2) . . . . ?
N1 C1 C2 C3 -0.4(4) . . . . ?
N1 C5 C6 N2 3.5(3) . . . . ?
N1 C5 C6 C7 -174.7(2) . . . . ?
N2 C6 C7 C8 -2.6(4) . . . . ?
C1 N1 C5 C4 -0.4(4) . . . . ?
C1 N1 C5 C6 179.3(2) . . . . ?
C1 C2 C3 C4 -0.8(4) . . . . ?
C1 C2 C3 C11 176.3(3) . . . . ?
C2 C3 C4 C5 1.4(4) . . . . ?
C2 C3 C11 C12 -74.4(3) . . . . ?
C2 C3 C11 C13 46.7(4) . . . . ?
C2 C3 C11 C14 166.3(3) . . . . ?
C3 C4 C5 N1 -0.9(4) . . . . ?
C3 C4 C5 C6 179.4(2) . . . . ?
C4 C3 C11 C12 102.6(3) . . . . ?
C4 C3 C11 C13 -136.4(3) . . . . ?
C4 C3 C11 C14 -16.8(4) . . . . ?
C4 C5 C6 N2 -176.8(2) . . . . ?
C4 C5 C6 C7 5.0(4) . . . . ?
C5 N1 C1 C2 1.0(4) . . . . ?
C5 C6 C7 C8 175.5(2) . . . . ?
C6 N2 C10 C9 1.7(4) . . . . ?
C6 C7 C8 C9 2.6(4) . . . . ?
C6 C7 C8 C15 -172.8(2) . . . . ?
C7 C8 C9 C10 -0.6(4) . . . . ?
C7 C8 C15 C16 -18.6(4) . . . . ?
C7 C8 C15 C17 100.7(3) . . . . ?
C7 C8 C15 C18 -140.1(3) . . . . ?
C8 C9 C10 N2 -1.6(4) . . . . ?
C9 C8 C15 C16 166.3(3) . . . . ?
C9 C8 C15 C17 -74.4(3) . . . . ?
C9 C8 C15 C18 44.8(4) . . . . ?
C10 N2 C6 C5 -177.9(2) . . . . ?
C10 N2 C6 C7 0.4(4) . . . . ?
C11 C3 C4 C5 -175.7(2) . . . . ?
C15 C8 C9 C10 174.8(3) . . . . ?
C1T N1T C3T C4T -170.8(13) . . . . ?
C1T N1T C3T C4T' -154.6(13) . . . . ?
C1T N1T C5T C6T -60(2) . . . . ?
C1T N1T C5T C6T' -66(2) . . . . ?
C3T N1T C1T C2T 56.8(11) . . . . ?
C3T N1T C1T C2T' 59.9(13) . . . . ?
C3T N1T C5T C6T 72(2) . . . . ?
C3T N1T C5T C6T' 66(2) . . . . ?
C5T N1T C1T C2T -172.6(11) . . . . ?
C5T N1T C1T C2T' -169.4(12) . . . . ?
C5T N1T C3T C4T 58.7(14) . . . . ?
C5T N1T C3T C4T' 74.8(13) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bishwnath_10sept216_a
_audit_block_doi                 10.5517/ccdc.csd.cc2145p2
_database_code_depnum_ccdc_archive 'CCDC 1880853'
_audit_update_record             
;
2019-01-24 deposited with the CCDC.
2019-01-28 downloaded from the CCDC.
;
_audit_creation_date             2018-10-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H24 Cu0.5 N2, B0.5 F2'
_chemical_formula_sum            'C18 H24 B0.50 Cu0.50 F2 N2'
_chemical_formula_weight         343.57
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_H-M_alt        'P 32 2 1'
_space_group_name_Hall           'P 32 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'

_cell_length_a                   11.2232(15)
_cell_length_b                   11.2232(15)
_cell_length_c                   27.924(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3046.0(9)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    6850
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      23.224
_cell_measurement_theta_min      2.188
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.833
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1056 before and 0.0566 after correction. The Ratio of minimum to maximum transmission is 0.8301. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1086
_exptl_crystal_size_max          0.326
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.045
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            19079
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.987
_diffrn_reflns_theta_max         24.987
_diffrn_reflns_theta_min         2.188
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.722
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                3228
_reflns_number_total             3579
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.060
_refine_diff_density_min         -1.147
_refine_diff_density_rms         0.134
_refine_ls_abs_structure_details 
;
 Flack x determined using 1209 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.036(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3579
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0787
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1594P)²+2.6000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2163
_refine_ls_wR_factor_ref         0.2253
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F6-B0AA = F1AA-B0AA = F4AA-B0AA = F2AA-B0AA = F1-B0AA = F2-B0AA = F3AA-B0AA
 1.419 with sigma of 0.02
 F4AA-F6
 2.32 with sigma of 0.02
 F6-F3AA
 2.32 with sigma of 0.02
 F3AA-F4AA
 2.32 with sigma of 0.02
 F2AA-F1AA
 2.32 with sigma of 0.02
 F1AA-F2
 2.32 with sigma of 0.02
 F2-F2AA
 2.32 with sigma of 0.02
 F1-F4AA
 2.32 with sigma of 0.02
 F1-F6
 2.32 with sigma of 0.02
 F1-F3AA
 2.32 with sigma of 0.02
 F1-F1AA
 2.32 with sigma of 0.02
 F1-F2AA
 2.32 with sigma of 0.02
 F1-F2
 2.32 with sigma of 0.02
3. Others
 Fixed Sof: F1(0.5) F2(0.25) B0AA(0.5) F1AA(0.25) F2AA(0.25) F3AA(0.25)
 F4AA(0.25) F6(0.25)
 Fixed Uiso: F2(0.04883) F1AA(0.04883) F2AA(0.04883) F3AA(0.04883)
 F4AA(0.04883) F6(0.04883)
4.a Aromatic/amide H refined with riding coordinates:
 C006(H006), C009(H009), C00A(H00A), C00B(H00B), C00C(H00C), C00D(H00D)
4.b Idealised Me refined as rotating group:
 C00F(H00E,H00F,H00G), C00G(H00H,H00I,H00J), C00H(H00K,H00L,H00M), C00J(H00N,
 H00O,H00P), C00K(H00Q,H00R,H00S), C00L(H00T,H00U,H00V)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu01 Cu 0.50213(10) 0.000000 0.666667 0.0297(4) Uani 1 2 d S T P . .
N002 N 0.6369(6) 0.0971(6) 0.61362(18) 0.0269(13) Uani 1 1 d . . . . .
N003 N 0.4797(7) 0.1678(7) 0.6603(2) 0.0331(14) Uani 1 1 d . . . . .
C004 C 0.5495(7) 0.2504(7) 0.6233(2) 0.0258(14) Uani 1 1 d . . . . .
C005 C 0.6483(7) 0.2163(7) 0.6002(2) 0.0243(14) Uani 1 1 d . . . . .
C006 C 0.7451(7) 0.3019(7) 0.5664(2) 0.0323(16) Uani 1 1 d . . . . .
H006 H 0.750946 0.386692 0.558052 0.039 Uiso 1 1 calc R . . . .
C007 C 0.4324(10) 0.3801(8) 0.6307(3) 0.0399(17) Uani 1 1 d . . . . .
C008 C 0.8322(8) 0.2645(9) 0.5451(2) 0.0376(18) Uani 1 1 d . . . . .
C009 C 0.5291(8) 0.3568(7) 0.6083(2) 0.0320(16) Uani 1 1 d . . . . .
H009 H 0.581915 0.414123 0.582549 0.038 Uiso 1 1 calc R . . . .
C00A C 0.8206(8) 0.1390(8) 0.5589(3) 0.0423(18) Uani 1 1 d . . . . .
H00A H 0.878598 0.109052 0.545149 0.051 Uiso 1 1 calc R . . . .
C00B C 0.7237(8) 0.0595(8) 0.5929(3) 0.0360(16) Uani 1 1 d . . . . .
H00B H 0.716978 -0.025015 0.602312 0.043 Uiso 1 1 calc R . . . .
C00C C 0.3620(11) 0.2940(11) 0.6696(3) 0.056(3) Uani 1 1 d . . . . .
H00C H 0.297268 0.307493 0.687170 0.067 Uiso 1 1 calc R . . . .
C00D C 0.3866(11) 0.1919(11) 0.6820(3) 0.054(2) Uani 1 1 d . . . . .
H00D H 0.334795 0.133202 0.707616 0.064 Uiso 1 1 calc R . . . .
C00E C 0.9351(9) 0.3568(9) 0.5068(3) 0.046(2) Uani 1 1 d . . . . .
C00F C 1.0309(10) 0.4988(11) 0.5280(4) 0.065(3) Uani 1 1 d . . . . .
H00E H 0.976293 0.531666 0.544930 0.097 Uiso 1 1 calc GR . . . .
H00F H 1.083058 0.563150 0.502198 0.097 Uiso 1 1 calc GR . . . .
H00G H 1.094759 0.492836 0.550477 0.097 Uiso 1 1 calc GR . . . .
C00G C 0.8477(11) 0.3719(13) 0.4664(3) 0.070(3) Uani 1 1 d . . . . .
H00H H 0.773510 0.280540 0.456945 0.104 Uiso 1 1 calc GR . . . .
H00I H 0.906546 0.417729 0.438685 0.104 Uiso 1 1 calc GR . . . .
H00J H 0.808117 0.426830 0.478200 0.104 Uiso 1 1 calc GR . . . .
C00H C 0.2718(13) 0.4779(13) 0.6347(4) 0.069(3) Uani 1 1 d . . . . .
H00K H 0.197849 0.384626 0.627051 0.104 Uiso 1 1 calc GR . . . .
H00L H 0.251307 0.545131 0.620172 0.104 Uiso 1 1 calc GR . . . .
H00M H 0.278874 0.490362 0.669500 0.104 Uiso 1 1 calc GR . . . .
C00I C 0.4113(12) 0.4993(11) 0.6144(4) 0.056(3) Uani 1 1 d . . . . .
C00J C 0.4096(15) 0.5062(14) 0.5604(4) 0.073(3) Uani 1 1 d . . . . .
H00N H 0.497725 0.521948 0.547669 0.109 Uiso 1 1 calc GR . . . .
H00O H 0.395066 0.581860 0.550614 0.109 Uiso 1 1 calc GR . . . .
H00P H 0.334924 0.419236 0.547790 0.109 Uiso 1 1 calc GR . . . .
C00K C 1.0197(12) 0.2943(14) 0.4863(5) 0.077(3) Uani 1 1 d . . . . .
H00Q H 1.074670 0.285824 0.511985 0.115 Uiso 1 1 calc GR . . . .
H00R H 1.080966 0.354321 0.461094 0.115 Uiso 1 1 calc GR . . . .
H00S H 0.957240 0.203149 0.472984 0.115 Uiso 1 1 calc GR . . . .
C00L C 0.5300(14) 0.6322(10) 0.6342(4) 0.073(3) Uani 1 1 d . . . . .
H00T H 0.526312 0.629928 0.669305 0.109 Uiso 1 1 calc GR . . . .
H00U H 0.522526 0.710618 0.622602 0.109 Uiso 1 1 calc GR . . . .
H00V H 0.617429 0.641571 0.623557 0.109 Uiso 1 1 calc GR . . . .
F1 F 0.7624(14) 0.8062(14) 0.5483(5) 0.087(4) Uiso 0.5 1 d D . . A .
F2 F 0.8063(18) 0.6344(16) 0.5667(6) 0.049 Uiso 0.25 1 d D . . A 2
B0AA B 0.8494(18) 0.7534(18) 0.5393(6) 0.074(7) Uiso 0.5 1 d D . . . .
F1AA F 0.9884(15) 0.8425(19) 0.5506(6) 0.049 Uiso 0.25 1 d D . . A 2
F2AA F 0.8417(18) 0.716(2) 0.4897(5) 0.049 Uiso 0.25 1 d D . . A 2
F3AA F 0.7728(18) 0.6073(14) 0.5325(7) 0.049 Uiso 0.25 1 d D . . A 1
F4AA F 0.903(2) 0.8081(19) 0.4916(5) 0.049 Uiso 0.25 1 d D . . A 1
F6 F 0.9550(18) 0.786(2) 0.5704(6) 0.049 Uiso 0.25 1 d D . . A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu01 N002 2.005(6) 5_556 ?
Cu01 N002 2.005(6) . ?
Cu01 N003 2.028(7) 5_556 ?
Cu01 N003 2.028(7) . ?
N002 C005 1.332(9) . ?
N002 C00B 1.369(10) . ?
N003 C004 1.347(9) . ?
N003 C00D 1.346(11) . ?
C004 C005 1.489(10) . ?
C004 C009 1.388(10) . ?
C005 C006 1.397(9) . ?
C006 H006 0.9500 . ?
C006 C008 1.377(12) . ?
C007 C009 1.387(12) . ?
C007 C00C 1.404(12) . ?
C007 C00I 1.540(11) . ?
C008 C00A 1.402(12) . ?
C008 C00E 1.534(10) . ?
C009 H009 0.9500 . ?
C00A H00A 0.9500 . ?
C00A C00B 1.382(11) . ?
C00B H00B 0.9500 . ?
C00C H00C 0.9500 . ?
C00C C00D 1.351(13) . ?
C00D H00D 0.9500 . ?
C00E C00F 1.528(14) . ?
C00E C00G 1.559(14) . ?
C00E C00K 1.544(15) . ?
C00F H00E 0.9800 . ?
C00F H00F 0.9800 . ?
C00F H00G 0.9800 . ?
C00G H00H 0.9800 . ?
C00G H00I 0.9800 . ?
C00G H00J 0.9800 . ?
C00H H00K 0.9800 . ?
C00H H00L 0.9800 . ?
C00H H00M 0.9800 . ?
C00H C00I 1.566(15) . ?
C00I C00J 1.511(14) . ?
C00I C00L 1.523(16) . ?
C00J H00N 0.9800 . ?
C00J H00O 0.9800 . ?
C00J H00P 0.9800 . ?
C00K H00Q 0.9800 . ?
C00K H00R 0.9800 . ?
C00K H00S 0.9800 . ?
C00L H00T 0.9800 . ?
C00L H00U 0.9800 . ?
C00L H00V 0.9800 . ?
F1 B0AA 1.395(18) . ?
F1 F2AA 1.33(2) 4_556 ?
F1 F4AA 1.46(2) 4_556 ?
F2 B0AA 1.398(18) . ?
B0AA F1AA 1.404(19) . ?
B0AA F2AA 1.439(18) . ?
B0AA F3AA 1.433(19) . ?
B0AA F4AA 1.466(18) . ?
B0AA F6 1.363(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N002 Cu01 N002 122.3(3) 5_556 . ?
N002 Cu01 N003 136.6(2) . 5_556 ?
N002 Cu01 N003 80.8(2) . . ?
N002 Cu01 N003 80.8(2) 5_556 5_556 ?
N002 Cu01 N003 136.6(2) 5_556 . ?
N003 Cu01 N003 107.9(4) 5_556 . ?
C005 N002 Cu01 114.9(5) . . ?
C005 N002 C00B 117.7(6) . . ?
C00B N002 Cu01 127.2(5) . . ?
C004 N003 Cu01 114.0(5) . . ?
C00D N003 Cu01 128.1(6) . . ?
C00D N003 C004 116.6(7) . . ?
N003 C004 C005 114.0(6) . . ?
N003 C004 C009 122.3(7) . . ?
C009 C004 C005 123.7(6) . . ?
N002 C005 C004 115.2(6) . . ?
N002 C005 C006 122.1(7) . . ?
C006 C005 C004 122.6(6) . . ?
C005 C006 H006 119.7 . . ?
C008 C006 C005 120.6(7) . . ?
C008 C006 H006 119.7 . . ?
C009 C007 C00C 116.2(7) . . ?
C009 C007 C00I 120.4(8) . . ?
C00C C007 C00I 123.3(9) . . ?
C006 C008 C00A 117.6(6) . . ?
C006 C008 C00E 120.3(8) . . ?
C00A C008 C00E 122.0(8) . . ?
C004 C009 H009 119.7 . . ?
C007 C009 C004 120.5(7) . . ?
C007 C009 H009 119.7 . . ?
C008 C00A H00A 120.5 . . ?
C00B C00A C008 119.0(7) . . ?
C00B C00A H00A 120.5 . . ?
N002 C00B C00A 122.9(7) . . ?
N002 C00B H00B 118.6 . . ?
C00A C00B H00B 118.6 . . ?
C007 C00C H00C 120.0 . . ?
C00D C00C C007 119.9(8) . . ?
C00D C00C H00C 120.0 . . ?
N003 C00D C00C 124.3(8) . . ?
N003 C00D H00D 117.8 . . ?
C00C C00D H00D 117.8 . . ?
C008 C00E C00G 106.0(7) . . ?
C008 C00E C00K 112.2(8) . . ?
C00F C00E C008 109.5(7) . . ?
C00F C00E C00G 108.6(9) . . ?
C00F C00E C00K 110.2(9) . . ?
C00K C00E C00G 110.2(9) . . ?
C00E C00F H00E 109.5 . . ?
C00E C00F H00F 109.5 . . ?
C00E C00F H00G 109.5 . . ?
H00E C00F H00F 109.5 . . ?
H00E C00F H00G 109.5 . . ?
H00F C00F H00G 109.5 . . ?
C00E C00G H00H 109.5 . . ?
C00E C00G H00I 109.5 . . ?
C00E C00G H00J 109.5 . . ?
H00H C00G H00I 109.5 . . ?
H00H C00G H00J 109.5 . . ?
H00I C00G H00J 109.5 . . ?
H00K C00H H00L 109.5 . . ?
H00K C00H H00M 109.5 . . ?
H00L C00H H00M 109.5 . . ?
C00I C00H H00K 109.5 . . ?
C00I C00H H00L 109.5 . . ?
C00I C00H H00M 109.5 . . ?
C007 C00I C00H 109.6(9) . . ?
C00J C00I C007 110.6(8) . . ?
C00J C00I C00H 109.4(9) . . ?
C00J C00I C00L 109.9(10) . . ?
C00L C00I C007 107.7(8) . . ?
C00L C00I C00H 109.7(9) . . ?
C00I C00J H00N 109.5 . . ?
C00I C00J H00O 109.5 . . ?
C00I C00J H00P 109.5 . . ?
H00N C00J H00O 109.5 . . ?
H00N C00J H00P 109.5 . . ?
H00O C00J H00P 109.5 . . ?
C00E C00K H00Q 109.5 . . ?
C00E C00K H00R 109.5 . . ?
C00E C00K H00S 109.5 . . ?
H00Q C00K H00R 109.5 . . ?
H00Q C00K H00S 109.5 . . ?
H00R C00K H00S 109.5 . . ?
C00I C00L H00T 109.5 . . ?
C00I C00L H00U 109.5 . . ?
C00I C00L H00V 109.5 . . ?
H00T C00L H00U 109.5 . . ?
H00T C00L H00V 109.5 . . ?
H00U C00L H00V 109.5 . . ?
B0AA F1 F4AA 96.9(13) . 4_556 ?
F2AA F1 B0AA 116.7(13) 4_556 . ?
F2AA F1 F4AA 38.0(10) 4_556 4_556 ?
F1 B0AA F2 109.1(14) . . ?
F1 B0AA F1AA 114.9(15) . . ?
F1 B0AA F2AA 110.3(14) . . ?
F1 B0AA F3AA 111.3(14) . . ?
F1 B0AA F4AA 102.3(13) . . ?
F2 B0AA F1AA 106.8(15) . . ?
F2 B0AA F2AA 107.7(15) . . ?
F1AA B0AA F2AA 107.9(15) . . ?
F3AA B0AA F4AA 104.1(14) . . ?
F6 B0AA F1 118.1(15) . . ?
F6 B0AA F3AA 109.5(15) . . ?
F6 B0AA F4AA 110.3(15) . . ?
F1 F2AA B0AA 129.6(16) 4_556 . ?
F1 F4AA B0AA 118.0(15) 4_556 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu01 N002 C005 C004 -5.9(7) . . . . ?
Cu01 N002 C005 C006 174.9(5) . . . . ?
Cu01 N002 C00B C00A -174.9(6) . . . . ?
Cu01 N003 C004 C005 -10.7(7) . . . . ?
Cu01 N003 C004 C009 169.0(5) . . . . ?
Cu01 N003 C00D C00C -167.6(8) . . . . ?
N002 C005 C006 C008 0.7(10) . . . . ?
N003 C004 C005 N002 11.1(8) . . . . ?
N003 C004 C005 C006 -169.8(6) . . . . ?
N003 C004 C009 C007 -1.5(11) . . . . ?
C004 N003 C00D C00C -1.6(15) . . . . ?
C004 C005 C006 C008 -178.3(6) . . . . ?
C005 N002 C00B C00A -0.4(11) . . . . ?
C005 C004 C009 C007 178.2(7) . . . . ?
C005 C006 C008 C00A -0.6(11) . . . . ?
C005 C006 C008 C00E 178.0(7) . . . . ?
C006 C008 C00A C00B 0.0(11) . . . . ?
C006 C008 C00E C00F 59.1(11) . . . . ?
C006 C008 C00E C00G -57.9(10) . . . . ?
C006 C008 C00E C00K -178.2(8) . . . . ?
C007 C00C C00D N003 2.4(18) . . . . ?
C008 C00A C00B N002 0.5(12) . . . . ?
C009 C004 C005 N002 -168.6(6) . . . . ?
C009 C004 C005 C006 10.6(10) . . . . ?
C009 C007 C00C C00D -2.6(15) . . . . ?
C009 C007 C00I C00H 164.0(9) . . . . ?
C009 C007 C00I C00J 43.4(13) . . . . ?
C009 C007 C00I C00L -76.7(11) . . . . ?
C00A C008 C00E C00F -122.4(9) . . . . ?
C00A C008 C00E C00G 120.6(10) . . . . ?
C00A C008 C00E C00K 0.4(12) . . . . ?
C00B N002 C005 C004 178.9(6) . . . . ?
C00B N002 C005 C006 -0.2(10) . . . . ?
C00C C007 C009 C004 2.1(12) . . . . ?
C00C C007 C00I C00H -19.0(13) . . . . ?
C00C C007 C00I C00J -139.7(11) . . . . ?
C00C C007 C00I C00L 100.2(12) . . . . ?
C00D N003 C004 C005 -178.6(7) . . . . ?
C00D N003 C004 C009 1.0(11) . . . . ?
C00E C008 C00A C00B -178.6(7) . . . . ?
C00I C007 C009 C004 179.3(8) . . . . ?
C00I C007 C00C C00D -179.6(10) . . . . ?
F1 B0AA F2AA F1 25(2) . . . 4_556 ?
F1 B0AA F4AA F1 -64.5(18) . . . 4_556 ?
F2 B0AA F2AA F1 143.5(19) . . . 4_556 ?
F1AA B0AA F2AA F1 -102(2) . . . 4_556 ?
F2AA F1 B0AA F2 -133.0(16) 4_556 . . . ?
F2AA F1 B0AA F1AA 107.2(18) 4_556 . . . ?
F2AA F1 B0AA F2AA -14.9(18) 4_556 . . . ?
F3AA B0AA F4AA F1 51.5(19) . . . 4_556 ?
F4AA F1 B0AA F3AA -122.3(14) 4_556 . . . ?
F4AA F1 B0AA F4AA -11.6(13) 4_556 . . . ?
F4AA F1 B0AA F6 109.7(16) 4_556 . . . ?
F6 B0AA F4AA F1 168.9(16) . . . 4_556 ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT601_bishwnath_10sept216_a 
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        111 Ang**3
RESPONSE: The peaks of ~ 1 eA-3 are not included which may be partially 
occupied / disordered solvent.
;
_vrf_PLAT987_bishwnath_10sept216_a 
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: TWIN refinement does not make any difference to the Flack x.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_bishwanath_27sept16_cu_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc2145q3
_database_code_depnum_ccdc_archive 'CCDC 1880854'
_audit_update_record             
;
2019-01-24 deposited with the CCDC.
2019-01-28 downloaded from the CCDC.
;
_audit_creation_date             2018-10-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36.33 H48 Cu N4 O, 4(F2 P0.33)'
_chemical_formula_sum            'C36.33 H48 Cu F8 N4 O P1.33'
_chemical_formula_weight         813.62
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3'
_space_group_name_Hall           'R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   19.4230(19)
_cell_length_b                   19.4230(19)
_cell_length_c                   29.434(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     9616(2)
_cell_formula_units_Z            9
_cell_measurement_reflns_used    2663
_cell_measurement_temperature    149.99
_cell_measurement_theta_max      18.041
_cell_measurement_theta_min      2.518
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.932
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1278 before and 0.0776 after correction. The Ratio of minimum to maximum transmission is 0.8389. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'bluish green'
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3807
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.036
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1113
_diffrn_reflns_av_unetI/netI     0.1420
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            23382
_diffrn_reflns_point_group_measured_fraction_full 0.921
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.789
_diffrn_ambient_temperature      149.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.844
_reflns_Friedel_fraction_full    0.843
_reflns_Friedel_fraction_max     0.843
_reflns_number_gt                3786
_reflns_number_total             6937
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

The diffraction from this crystal falls off within two sigma
level after 38 degrees of two theta, could be attributed to
the lattice that contains disordered anions, terminal groups etc.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.687
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 
;
 Flack x determined using 1164 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.033(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         6937
_refine_ls_number_restraints     330
_refine_ls_R_factor_all          0.1592
_refine_ls_R_factor_gt           0.0812
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1356P)²+3.2895P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2111
_refine_ls_wR_factor_ref         0.2586
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C27-CAD
 2.52 with sigma of 0.02
 C1AA-C1
 1.54 with sigma of 0.02
 C3BA-C24
 2.52 with sigma of 0.02
 C24-C12
 2.52 with sigma of 0.02
 C12-C3BA
 2.52 with sigma of 0.02
 C8AA-C00J
 1.54 with sigma of 0.02
 P2-F4 = P2-F5
 1.64 with sigma of 0.02
 P2-F3AA
 1.64 with sigma of 0.02
 P2-F17 = P2-F4AA = P2-F13
 1.64 with sigma of 0.02
 F17-F4AA
 2.32 with sigma of 0.02
 F3AA-F4AA
 2.32 with sigma of 0.02
 F13-F3AA
 2.32 with sigma of 0.02
 C17-C6 = C9-C30
 2.52 with sigma of 0.02
 C1-C27 = C7AA-C2AA
 2.52 with sigma of 0.02
 C27-CAD = C2AA-C4
 2.52 with sigma of 0.02
 CAD-C1 = C4-C7AA
 2.52 with sigma of 0.02
 C1BA-C0CA = C4BA-C18 = C5AA-C16
 2.52 with sigma of 0.02
 P1-F0AA
 1.64 with sigma of 0.02
 P1-F2AA
 1.64 with sigma of 0.02
 P1-F12
 1.64 with sigma of 0.02
 C32-C5 = C3BA-C24
 2.52 with sigma of 0.02
 C32-C21 = C6BA-C24
 2.52 with sigma of 0.02
 C3BA-C2 = C5-C2 = C24-C2 = C2-C12 = C21-C2
 1.54 with sigma of 0.02
 C21-C5
 2.52 with sigma of 0.02
 C21-C5 = C6BA-C3BA
 2.52 with sigma of 0.02
 C19-C1BA = C0AA-C4BA = C4AA-C5AA
 2.52 with sigma of 0.02
 C0CA-C19 = C18-C0AA = C16-C4AA
 2.52 with sigma of 0.02
 C30-C28 = C13-C6
 2.52 with sigma of 0.02
 C9-C28 = C17-C13
 2.52 with sigma of 0.02
 F2AB-F8A
 2.32 with sigma of 0.02
 F6AA-P2
 1.64 with sigma of 0.02
 P2-F13 = P2-F8AA = P2-F5 = P2-F31 = P2-F17 = P2-F3AA = P2-F3BA = P2-F7AA = P2-
 F4
 1.64 with sigma of 0.02
 P2-F6AA
 1.64 with sigma of 0.02
 F4AA-F31
 2.32 with sigma of 0.02
 F31-F4
 2.32 with sigma of 0.02
 F13-F8AA
 2.32 with sigma of 0.02
 F4-F8AA
 2.32 with sigma of 0.02
 F7AA-F2
 2.32 with sigma of 0.02
 CAD-C1AA \\sim C27-C1AA
 with sigma of 0.02
 F4AA-F13 \\sim F4AA-F3AA \\sim F4AA-F17 \\sim F13-F3AA
 with sigma of 0.04
 P2-F4AA \\sim P2-F13 \\sim P2-F3AA \\sim P2-F17
 with sigma of 0.02
 C2AA-C1AA \\sim C27-C1AA \\sim C7AA-C1AA \\sim C1AA-C1 \\sim C4-C1AA \\sim
CAD-C1AA
 with sigma of 0.02
 P1-F2AA \\sim P1-F12
 with sigma of 0.02
 P1-F20 \\sim P1-F0AA \\sim P1-F2AA \\sim P1-F8 \\sim P1-F18
 with sigma of 0.02
 F0AA-F18 \\sim F8-F20
 with sigma of 0.02
 P1-F2AA \\sim P1-F2AB
 with sigma of 0.02
 P1-F0AA \\sim P1-F0AB
 with sigma of 0.02
 P1-F20 \\sim P1-F20A
 with sigma of 0.02
 P1-F8 \\sim P1-F8A
 with sigma of 0.02
 P1-F0AB \\sim P1-F20 \\sim P1-F20A \\sim P1-F8 \\sim P1-F8A \\sim P1-F2AA
\\sim P1-F2AB \\sim P1-F0AA
 with sigma of 0.02
 C21-C2 \\sim C6BA-C2 \\sim C5-C2 \\sim C3BA-C2 \\sim C24-C2 \\sim C32-C2
 with sigma of 0.02
 C5AA-C00J \\sim C0CA-C00J \\sim C18-C00J \\sim C16-C00J \\sim C19-C00J \\sim
C0AA-C00J \\sim C4AA-
 C00J \\sim C1BA-C00J \\sim C4BA-C00J
 with sigma of 0.02
 C26-C13 \\sim C9-C26 \\sim C26-C17 \\sim C30-C26 \\sim C6-C26 \\sim C28-C26
 with sigma of 0.02
 F2-F7AA \\sim F2-F3BA \\sim F2-F6AA \\sim F2-F5 \\sim F17-F7AA \\sim F17-F3BA
\\sim F17-F5 \\sim F7AA-
 F3BA \\sim F3BA-F6AA \\sim F6AA-F5
 with sigma of 0.04
 P2-F2 \\sim P2-F17 \\sim P2-F7AA \\sim P2-F3BA \\sim P2-F6AA \\sim P2-F5
 with sigma of 0.02
3. Rigid bond restraints
 F0AA, F2AA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F8, F2AA, F0AA, F20
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C21, CAD, C4, C1, C7AA, C27, C2AA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C6BA) = Uanis(C2)
Uanis(C4) = Uanis(C1AA)
Uanis(C2AA) = Uanis(C1AA)
Uanis(C7AA) = Uanis(C1AA)
Uanis(C2) = Uanis(C21)
Uanis(C16) = Uanis(C19) = Uanis(C0AA) = Uanis(C1BA) = Uanis(C4BA) = Uanis(C5AA)
= Uanis(C0CA) = Uanis(C18) = Uanis(C4AA) = Uanis(C00J)
Uanis(C32) = Uanis(C2)
Uanis(C6) = Uanis(C26)
Uiso(F17) = Uiso(F31)
Uanis(C2AA) = Uanis(C27)
Uanis(Cu1) = Uanis(O00E)
Uanis(C2) = Uanis(C5)
Uiso(F6AA) = Uiso(F2)
Uiso(F31) = Uiso(F4AA)
5. Rigid body (RIGU) restrains
 C3BA, C2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C21, C2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C9A, C2AA, CAD, C4, C1, C7AA, C27
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C9, C17, C30, C6, C28, C13, C26
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cu1, O00E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O00E, C00V
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cu1, O00E, C00V
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C6, C30, C17, C9, C13, C28
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. Others
 Fixed Sof: P1(0.33333) F4(0.5) F5(0.5) CAD(0.5) HADA(0.5) HADB(0.5) HADC(0.5)
 C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5) C24(0.5) H24A(0.5) H24B(0.5) H24C(0.5)
 C21(0.5) H21A(0.5) H21B(0.5) H21C(0.5) C3BA(0.5) H3BA(0.5) H3BB(0.5) H3BC(0.5)
 C27(0.5) H27A(0.5) H27B(0.5) H27C(0.5) C1(0.5) H1C(0.5) H1D(0.5) H1E(0.5)
 F12(0.33333) F3AA(0.5) F4AA(0.5) F13(0.5) F17(0.5) C28(0.5) H28A(0.5)
 H28B(0.5) H28C(0.5) C4(0.5) H4C(0.5) H4D(0.5) H4E(0.5) C2AA(0.5) H2AA(0.5)
 H2AB(0.5) H2AC(0.5) C32(0.5) H32A(0.5) H32B(0.5) H32C(0.5) C1BA(0.33333)
 H1BA(0.33333) H1BB(0.33333) H1BC(0.33333) C5AA(0.33333) H5AA(0.33333)
 H5AB(0.33333) H5AC(0.33333) C4BA(0.33333) H4BA(0.33333) H4BB(0.33333)
 H4BC(0.33333) C7AA(0.5) H7AA(0.5) H7AB(0.5) H7AC(0.5) F6AA(0.5) F7AA(0.5)
 C6BA(0.5) H6BA(0.5) H6BB(0.5) H6BC(0.5) C0CA(0.33333) H0CA(0.33333)
 H0CB(0.33333) H0CC(0.33333) F3BA(0.5) F8AA(0.5) F31(0.5) C17(0.5) H17A(0.5)
 H17B(0.5) H17C(0.5) C4AA(0.33333) H4AA(0.33333) H4AB(0.33333) H4AC(0.33333)
 C18(0.33333) H18A(0.33333) H18B(0.33333) H18C(0.33333) C30(0.5) H30A(0.5)
 H30B(0.5) H30C(0.5) C9(0.5) H9C(0.5) H9D(0.5) H9E(0.5) C6(0.5) H6A(0.5)
 H6B(0.5) H6C(0.5) C13(0.5) H13A(0.5) H13B(0.5) H13C(0.5) C0AA(0.33333)
 H0AA(0.33333) H0AB(0.33333) H0AC(0.33333) C16(0.33333) H16A(0.33333)
 H16B(0.33333) H16C(0.33333) C19(0.33333) H19A(0.33333) H19B(0.33333)
 H19C(0.33333) F2AA(0.16667) F0AA(0.16667) F20(0.16667) F8(0.16667)
 F18(0.33333) F20A(0.16666) F0AB(0.16666) F2AB(0.16666) F8A(0.16666) F2(0.5)
 Fixed Uiso: F2AA(0.1) F0AA(0.1) F20(0.1) F8(0.1) F20A(0.1) F0AB(0.1)
 F2AB(0.1) F8A(0.1)
7.a Riding coordinates:
 CAD(HADA,HADB,HADC), C5(H5A,H5B,H5C), C24(H24A,H24B,H24C), C21(H21A,H21B,
 H21C), C3BA(H3BA,H3BB,H3BC), C27(H27A,H27B,H27C), C1(H1C,H1D,H1E), C28(H28A,
 H28B,H28C), C4(H4C,H4D,H4E), C2AA(H2AA,H2AB,H2AC), C32(H32A,H32B,H32C),
 C1BA(H1BA,H1BB,H1BC), C5AA(H5AA,H5AB,H5AC), C4BA(H4BA,H4BB,H4BC), C7AA(H7AA,
 H7AB,H7AC), C6BA(H6BA,H6BB,H6BC), C0CA(H0CA,H0CB,H0CC), C17(H17A,H17B,H17C),
 C4AA(H4AA,H4AB,H4AC), C18(H18A,H18B,H18C), C30(H30A,H30B,H30C), C9(H9C,H9D,
 H9E), C6(H6A,H6B,H6C), C13(H13A,H13B,H13C), C0AA(H0AA,H0AB,H0AC), C16(H16A,
 H16B,H16C), C19(H19A,H19B,H19C)
7.b Free rotating group:
 P2(F4,F5)
7.c Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C2A(H2A), C4A(H4A), C7A(H7A), C9A(H9A), C10A(H10A), C1B(H1B),
 C2B(H2B), C4B(H4B), C7B(H7B), C9B(H9B), C10B(H10B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.52836(8) 0.33309(10) 0.50036(6) 0.0639(5) Uani 1 1 d . U . A 1
N1A N 0.4168(6) 0.2283(7) 0.5075(3) 0.066(3) Uani 1 1 d . . . . .
N2A N 0.5195(7) 0.3263(7) 0.5677(5) 0.068(4) Uani 1 1 d . . . . .
C1A C 0.3698(10) 0.1761(11) 0.4765(5) 0.087(5) Uani 1 1 d . . . . .
H1A H 0.386433 0.185039 0.445625 0.105 Uiso 1 1 calc R . . . .
C2A C 0.2995(11) 0.1107(11) 0.4868(5) 0.089(5) Uani 1 1 d . . . . .
H2A H 0.267986 0.077289 0.462662 0.107 Uiso 1 1 calc R . . . .
C4A C 0.3251(9) 0.1448(9) 0.5635(4) 0.074(4) Uani 1 1 d . . . . .
H4A H 0.311343 0.134747 0.594751 0.089 Uiso 1 1 calc R . . . .
C5A C 0.3940(8) 0.2096(8) 0.5523(4) 0.058(3) Uani 1 1 d . . . . .
C6A C 0.4514(8) 0.2687(8) 0.5855(4) 0.061(3) Uani 1 1 d . . . . .
C7A C 0.4371(8) 0.2613(8) 0.6313(4) 0.063(3) Uani 1 1 d . . . . .
H7A H 0.388799 0.218097 0.642334 0.06(3) Uiso 1 1 calc R . . . .
C8A C 0.4900(9) 0.3141(8) 0.6613(4) 0.070(4) Uani 1 1 d . . . . .
C9A C 0.5622(9) 0.3756(10) 0.6430(4) 0.077(4) Uani 1 1 d . U . . .
H9A H 0.601807 0.414222 0.662335 0.092 Uiso 1 1 calc R . . . .
C10A C 0.5743(9) 0.3786(9) 0.5969(5) 0.077(4) Uani 1 1 d . . . . .
H10A H 0.623447 0.419246 0.585024 0.092 Uiso 1 1 calc R . . . .
C1AA C 0.4725(9) 0.3110(8) 0.7120(4) 0.101(5) Uani 1 1 d D . . . .
N1B N 0.5265(5) 0.3399(6) 0.4327(4) 0.054(3) Uani 1 1 d . . . . .
N2B N 0.5215(6) 0.4375(7) 0.4925(3) 0.068(3) Uani 1 1 d . . . . .
C1B C 0.5303(9) 0.2905(9) 0.4039(4) 0.073(4) Uani 1 1 d . . . . .
H1B H 0.540813 0.251031 0.415549 0.08(4) Uiso 1 1 calc R . . . .
C2B C 0.5199(9) 0.2923(9) 0.3577(4) 0.078(4) Uani 1 1 d . . . . .
H2B H 0.520503 0.252947 0.338860 0.093 Uiso 1 1 calc R . . . .
C4B C 0.5083(8) 0.4062(8) 0.3697(4) 0.067(3) Uani 1 1 d . . . . .
H4B H 0.502499 0.448934 0.358538 0.080 Uiso 1 1 calc R . . . .
C5B C 0.5160(7) 0.3990(8) 0.4153(3) 0.059(3) Uani 1 1 d . . . . .
C6B C 0.5171(8) 0.4553(8) 0.4495(4) 0.064(3) Uani 1 1 d . . . . .
C7B C 0.5135(8) 0.5234(8) 0.4379(4) 0.067(3) Uani 1 1 d . . . . .
H7B H 0.510874 0.534484 0.406696 0.081 Uiso 1 1 calc R . . . .
C8B C 0.5138(8) 0.5743(9) 0.4699(5) 0.076(4) Uani 1 1 d . . . . .
C9B C 0.5228(9) 0.5573(10) 0.5136(5) 0.085(4) Uani 1 1 d . . . . .
H9B H 0.527379 0.592892 0.537119 0.102 Uiso 1 1 calc R . . . .
C10B C 0.5254(9) 0.4895(10) 0.5246(4) 0.083(4) Uani 1 1 d . . . . .
H10B H 0.530033 0.478967 0.555651 0.13(6) Uiso 1 1 calc R . . . .
O00E O 0.5986(5) 0.2723(5) 0.4997(3) 0.0639(5) Uani 1 1 d . U . . .
C00J C 0.1951(10) 0.0200(10) 0.5441(5) 0.119(6) Uani 1 1 d D . . . .
C00V C 0.666667 0.333333 0.5016(7) 0.061(5) Uani 1 3 d S TU P A .
C26 C 0.5090(13) 0.6484(11) 0.4569(5) 0.117(6) Uani 1 1 d D U . . .
C2 C 0.4933(9) 0.3558(7) 0.2879(4) 0.098(4) Uani 1 1 d D U . . .
P1 P 0.1826(8) 0.1818(8) 0.6680(5) 0.103(4) Uiso 0.3333 1 d D . . . .
P2 P 0.3346(4) 0.0547(3) 0.3335(2) 0.1203(17) Uiso 1 1 d D . . . .
F4 F 0.3655(13) 0.0604(11) 0.2809(3) 0.140(8) Uiso 0.5 1 d DG . . B 2
F5 F 0.2927(13) -0.0427(4) 0.3316(6) 0.139(8) Uiso 0.5 1 d DG . . B 1
CAD C 0.434(2) 0.2280(13) 0.7350(15) 0.15(2) Uani 0.5 1 d D U . C 1
HADA H 0.383182 0.192798 0.720381 0.228 Uiso 0.5 1 d R . . C 1
HADB H 0.426242 0.231458 0.767541 0.228 Uiso 0.5 1 d R . . C 1
HADC H 0.470112 0.206528 0.730531 0.228 Uiso 0.5 1 d R . . C 1
C5 C 0.505(2) 0.4372(12) 0.2744(11) 0.098(4) Uani 0.5 1 d D . . D 1
H5A H 0.466887 0.447177 0.290540 0.147 Uiso 0.5 1 d R . . D 1
H5B H 0.498297 0.439517 0.241600 0.147 Uiso 0.5 1 d R . . D 1
H5C H 0.559317 0.477617 0.282990 0.147 Uiso 0.5 1 d R . . D 1
C12 C 0.5089(9) 0.3503(8) 0.3388(4) 0.071(4) Uani 1 1 d D . . . .
C24 C 0.4036(10) 0.3253(16) 0.2817(9) 0.093(11) Uani 0.5 1 d D . . D 2
H24A H 0.389292 0.362291 0.295540 0.140 Uiso 0.5 1 d R . . D 2
H24B H 0.373132 0.273031 0.296100 0.140 Uiso 0.5 1 d R . . D 2
H24C H 0.391232 0.320421 0.249140 0.140 Uiso 0.5 1 d R . . D 2
C21 C 0.5532(15) 0.3388(17) 0.2643(10) 0.098(4) Uani 0.5 1 d D U . D 1
H21A H 0.532139 0.317896 0.234072 0.147 Uiso 0.5 1 d R . . D 1
H21B H 0.560069 0.299306 0.281382 0.147 Uiso 0.5 1 d R . . D 1
H21C H 0.604659 0.387786 0.261392 0.147 Uiso 0.5 1 d R . . D 1
C3BA C 0.5429(16) 0.4411(10) 0.2711(9) 0.088(10) Uani 0.5 1 d D U . D 2
H3BA H 0.525419 0.443163 0.240215 0.132 Uiso 0.5 1 d R . . D 2
H3BB H 0.599169 0.456103 0.270715 0.132 Uiso 0.5 1 d R . . D 2
H3BC H 0.535829 0.478023 0.290575 0.132 Uiso 0.5 1 d R . . D 2
C27 C 0.5453(14) 0.3686(15) 0.7424(9) 0.101(5) Uani 0.5 1 d D U . C 1
H27A H 0.592740 0.366112 0.733592 0.152 Uiso 0.5 1 d R . . C 1
H27B H 0.533360 0.353902 0.774502 0.152 Uiso 0.5 1 d R . . C 1
H27C H 0.555120 0.422732 0.737912 0.152 Uiso 0.5 1 d R . . C 1
C1 C 0.4117(17) 0.341(2) 0.7149(9) 0.112(13) Uani 0.5 1 d D U . C 1
H1C H 0.425840 0.385090 0.693655 0.168 Uiso 0.5 1 d R . . C 1
H1D H 0.413070 0.359670 0.746035 0.168 Uiso 0.5 1 d R . . C 1
H1E H 0.358180 0.297530 0.707995 0.168 Uiso 0.5 1 d R . . C 1
F12 F 0.1395(16) 0.2342(15) 0.6691(9) 0.102(8) Uiso 0.3333 1 d D . . G .
C8AA C 0.2713(8) 0.0903(8) 0.5306(4) 0.076(4) Uani 1 1 d D . . . .
F3AA F 0.3144(16) 0.1230(15) 0.3191(10) 0.172(10) Uiso 0.5 1 d D . . B 2
F4AA F 0.2995(19) 0.0386(19) 0.3835(6) 0.204(8) Uiso 0.5 1 d D . . B 2
F13 F 0.4200(13) 0.1225(15) 0.3542(13) 0.248(18) Uiso 0.5 1 d D . . B 2
F17 F 0.2731(16) 0.0464(18) 0.2943(9) 0.204(8) Uiso 0.5 1 d D . . B 1
C28 C 0.4206(17) 0.620(2) 0.446(2) 0.19(2) Uani 0.5 1 d D U . E 1
H28A H 0.381846 0.577832 0.425713 0.292 Uiso 0.5 1 d R . . E 1
H28B H 0.415906 0.667322 0.442783 0.292 Uiso 0.5 1 d R . . E 1
H28C H 0.410216 0.600982 0.477263 0.292 Uiso 0.5 1 d R . . E 1
C4 C 0.4029(18) 0.2281(13) 0.7256(11) 0.101(5) Uani 0.5 1 d D U . C 2
H4C H 0.353512 0.222210 0.713013 0.152 Uiso 0.5 1 d R . . C 2
H4D H 0.398912 0.223990 0.758763 0.152 Uiso 0.5 1 d R . . C 2
H4E H 0.411732 0.186160 0.713473 0.152 Uiso 0.5 1 d R . . C 2
C2AA C 0.5468(15) 0.3278(18) 0.7405(10) 0.101(5) Uani 0.5 1 d D U . C 2
H2AA H 0.564626 0.289312 0.735753 0.152 Uiso 0.5 1 d R . . C 2
H2AB H 0.530825 0.325892 0.772323 0.152 Uiso 0.5 1 d R . . C 2
H2AC H 0.590166 0.381372 0.733413 0.152 Uiso 0.5 1 d R . . C 2
C32 C 0.4076(13) 0.2915(16) 0.2788(11) 0.098(4) Uani 0.5 1 d D . . D 1
H32A H 0.403243 0.239092 0.279896 0.147 Uiso 0.5 1 d R . . D 1
H32B H 0.389813 0.299262 0.249096 0.147 Uiso 0.5 1 d R . . D 1
H32C H 0.374213 0.295042 0.302666 0.147 Uiso 0.5 1 d R . . D 1
C1BA C 0.207(3) -0.053(2) 0.5517(18) 0.119(6) Uani 0.3333 1 d D . . F 1
H1BA H 0.201378 -0.082684 0.523691 0.178 Uiso 0.3333 1 d R . . F 1
H1BB H 0.164408 -0.087014 0.572901 0.178 Uiso 0.3333 1 d R . . F 1
H1BC H 0.258598 -0.036774 0.565601 0.178 Uiso 0.3333 1 d R . . F 1
C5AA C 0.151(3) -0.041(2) 0.5052(12) 0.119(6) Uani 0.3333 1 d D . . F 3
H5AA H 0.152001 -0.090195 0.512002 0.178 Uiso 0.3333 1 d R . . F 3
H5AB H 0.182641 -0.016505 0.477882 0.178 Uiso 0.3333 1 d R . . F 3
H5AC H 0.096151 -0.053895 0.500152 0.178 Uiso 0.3333 1 d R . . F 3
C4BA C 0.196(3) -0.054(2) 0.5233(16) 0.119(6) Uani 0.3333 1 d D . . F 2
H4BA H 0.241443 -0.055762 0.536716 0.178 Uiso 0.3333 1 d R . . F 2
H4BB H 0.202533 -0.048762 0.490266 0.178 Uiso 0.3333 1 d R . . F 2
H4BC H 0.146893 -0.103252 0.530716 0.178 Uiso 0.3333 1 d R . . F 2
C7AA C 0.450(2) 0.3751(17) 0.7250(11) 0.101(5) Uani 0.5 1 d D U . C 2
H7AA H 0.497127 0.428453 0.722901 0.152 Uiso 0.5 1 d R . . C 2
H7AB H 0.429407 0.365753 0.756031 0.152 Uiso 0.5 1 d R . . C 2
H7AC H 0.409527 0.370803 0.703781 0.152 Uiso 0.5 1 d R . . C 2
F6AA F 0.2603(14) 0.0305(17) 0.3678(10) 0.192(10) Uiso 0.5 1 d D . . B 1
F7AA F 0.4049(12) 0.1109(15) 0.2989(7) 0.159(9) Uiso 0.5 1 d D . . B 1
C6BA C 0.5142(18) 0.3015(15) 0.2601(10) 0.098(4) Uani 0.5 1 d D . . D 2
H6BA H 0.502191 0.299928 0.227612 0.147 Uiso 0.5 1 d R . . D 2
H6BB H 0.482731 0.248128 0.273022 0.147 Uiso 0.5 1 d R . . D 2
H6BC H 0.570861 0.320018 0.264042 0.147 Uiso 0.5 1 d R . . D 2
C0CA C 0.128(3) -0.007(3) 0.5075(14) 0.119(6) Uani 0.3333 1 d D . . F 1
H0CA H 0.106625 0.029023 0.508146 0.178 Uiso 0.3333 1 d R . . F 1
H0CB H 0.085075 -0.061707 0.512776 0.178 Uiso 0.3333 1 d R . . F 1
H0CC H 0.152295 -0.003877 0.477796 0.178 Uiso 0.3333 1 d R . . F 1
F3BA F 0.3454(16) 0.1406(11) 0.3498(9) 0.167(10) Uiso 0.5 1 d D . . B 1
F8AA F 0.3757(16) -0.0044(13) 0.3379(8) 0.148(9) Uiso 0.5 1 d D . . B 2
F31 F 0.2455(12) 0.006(2) 0.3128(9) 0.204(8) Uiso 0.5 1 d D . . B 2
C17 C 0.5904(18) 0.726(2) 0.4614(18) 0.178(19) Uani 0.5 1 d D U . E 2
H17A H 0.588278 0.774100 0.453291 0.267 Uiso 0.5 1 d R . . E 2
H17B H 0.602859 0.705280 0.434251 0.267 Uiso 0.5 1 d R . . E 2
H17C H 0.631798 0.739650 0.484351 0.267 Uiso 0.5 1 d R . . E 2
C4AA C 0.205(3) -0.025(3) 0.5844(14) 0.119(6) Uani 0.3333 1 d D . . F 3
H4AA H 0.233317 -0.052962 0.575617 0.178 Uiso 0.3333 1 d R . . F 3
H4AB H 0.152307 -0.063492 0.596147 0.178 Uiso 0.3333 1 d R . . F 3
H4AC H 0.235247 0.014048 0.608137 0.178 Uiso 0.3333 1 d R . . F 3
C18 C 0.131(3) 0.031(3) 0.5188(16) 0.119(6) Uani 0.3333 1 d D . . F 2
H18A H 0.127411 0.075640 0.531404 0.178 Uiso 0.3333 1 d R . . F 2
H18B H 0.079481 -0.018160 0.522344 0.178 Uiso 0.3333 1 d R . . F 2
H18C H 0.144561 0.040160 0.486484 0.178 Uiso 0.3333 1 d R . . F 2
C30 C 0.535(4) 0.709(3) 0.4963(13) 0.22(3) Uani 0.5 1 d D U . E 1
H30A H 0.546615 0.759241 0.481672 0.331 Uiso 0.5 1 d R . . E 1
H30B H 0.581525 0.702221 0.493792 0.331 Uiso 0.5 1 d R . . E 1
H30C H 0.522705 0.710791 0.528432 0.331 Uiso 0.5 1 d R . . E 1
C9 C 0.561(3) 0.691(2) 0.4159(14) 0.16(2) Uani 0.5 1 d D U . E 1
H9C H 0.616473 0.712228 0.405806 0.239 Uiso 0.5 1 d R . . E 1
H9D H 0.545533 0.731068 0.411036 0.239 Uiso 0.5 1 d R . . E 1
H9E H 0.526423 0.643128 0.398326 0.239 Uiso 0.5 1 d R . . E 1
C6 C 0.449(2) 0.655(2) 0.4883(12) 0.117(6) Uani 0.5 1 d D U . E 2
H6A H 0.498900 0.700532 0.498938 0.176 Uiso 0.5 1 d R . . E 2
H6B H 0.428360 0.613713 0.512108 0.176 Uiso 0.5 1 d R . . E 2
H6C H 0.410380 0.671043 0.481548 0.176 Uiso 0.5 1 d R . . E 2
C13 C 0.480(3) 0.640(3) 0.4075(9) 0.18(2) Uani 0.5 1 d D U . E 2
H13A H 0.489151 0.613849 0.381752 0.274 Uiso 0.5 1 d R . . E 2
H13B H 0.477231 0.686449 0.396682 0.274 Uiso 0.5 1 d R . . E 2
H13C H 0.428981 0.602539 0.421992 0.274 Uiso 0.5 1 d R . . E 2
C0AA C 0.170(3) 0.000(3) 0.5948(8) 0.119(6) Uani 0.3333 1 d D . . F 2
H0AA H 0.185121 0.049860 0.610194 0.178 Uiso 0.3333 1 d R . . F 2
H0AB H 0.200411 -0.023730 0.607704 0.178 Uiso 0.3333 1 d R . . F 2
H0AC H 0.113211 -0.037250 0.598904 0.178 Uiso 0.3333 1 d R . . F 2
C16 C 0.140(3) 0.053(3) 0.5601(16) 0.119(6) Uani 0.3333 1 d D . . F 3
H16A H 0.110576 0.029035 0.588348 0.178 Uiso 0.3333 1 d R . . F 3
H16B H 0.101596 0.040435 0.535238 0.178 Uiso 0.3333 1 d R . . F 3
H16C H 0.171896 0.110505 0.563758 0.178 Uiso 0.3333 1 d R . . F 3
C19 C 0.162(3) 0.034(3) 0.5896(11) 0.119(6) Uani 0.3333 1 d D . . F 1
H19A H 0.113159 -0.014264 0.599505 0.178 Uiso 0.3333 1 d R . . F 1
H19B H 0.149649 0.076026 0.583295 0.178 Uiso 0.3333 1 d R . . F 1
H19C H 0.201749 0.050866 0.613775 0.178 Uiso 0.3333 1 d R . . F 1
F2AA F 0.101(2) 0.098(2) 0.675(2) 0.100 Uiso 0.1667 1 d D U . G 1
F0AA F 0.170(4) 0.172(4) 0.6135(8) 0.100 Uiso 0.1667 1 d D U . G 1
F20 F 0.262(2) 0.268(2) 0.6583(17) 0.100 Uiso 0.1667 1 d D U . G 1
F8 F 0.204(3) 0.200(3) 0.7217(9) 0.100 Uiso 0.1667 1 d D U . G 1
F18 F 0.2368(19) 0.142(2) 0.6652(10) 0.134(11) Uiso 0.3333 1 d D . . G .
F20A F 0.245(3) 0.255(3) 0.6996(16) 0.100 Uiso 0.1667 1 d D . . G 2
F0AB F 0.223(3) 0.223(3) 0.6199(12) 0.100 Uiso 0.1667 1 d D . . G 2
F2AB F 0.107(2) 0.111(3) 0.6436(14) 0.100 Uiso 0.1667 1 d D . . G 2
F8A F 0.144(3) 0.149(3) 0.7176(9) 0.100 Uiso 0.1667 1 d D . . G 2
F2 F 0.3947(15) 0.0690(18) 0.3716(7) 0.192(10) Uiso 0.5 1 d D . . B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1A 2.115(11) . ?
Cu1 N2A 1.987(14) . ?
Cu1 N1B 1.996(12) . ?
Cu1 N2B 2.111(11) . ?
Cu1 O00E 2.206(9) . ?
N1A C1A 1.331(17) . ?
N1A C5A 1.380(14) . ?
N2A C6A 1.341(17) . ?
N2A C10A 1.350(19) . ?
C1A C2A 1.36(2) . ?
C2A C8AA 1.38(2) . ?
C4A C5A 1.341(18) . ?
C4A C8AA 1.429(18) . ?
C5A C6A 1.495(16) . ?
C6A C7A 1.370(16) . ?
C7A C8A 1.353(17) . ?
C8A C9A 1.42(2) . ?
C8A C1AA 1.526(19) . ?
C9A C10A 1.373(18) . ?
C1AA CAD 1.554(18) . ?
C1AA C27 1.573(17) . ?
C1AA C1 1.559(16) . ?
C1AA C4 1.549(18) . ?
C1AA C2AA 1.557(18) . ?
C1AA C7AA 1.553(18) . ?
N1B C1B 1.310(17) . ?
N1B C5B 1.363(16) . ?
N2B C6B 1.327(15) . ?
N2B C10B 1.358(17) . ?
C1B C2B 1.377(18) . ?
C2B C12 1.37(2) . ?
C4B C5B 1.367(16) . ?
C4B C12 1.420(19) . ?
C5B C6B 1.478(17) . ?
C6B C7B 1.400(17) . ?
C7B C8B 1.366(18) . ?
C8B C9B 1.36(2) . ?
C8B C26 1.54(2) . ?
C9B C10B 1.38(2) . ?
O00E C00V 1.260(9) . ?
C00J C8AA 1.481(18) . ?
C00J C1BA 1.563(19) . ?
C00J C5AA 1.561(19) . ?
C00J C4BA 1.573(19) . ?
C00J C0CA 1.563(19) . ?
C00J C4AA 1.545(19) . ?
C00J C18 1.553(19) . ?
C00J C0AA 1.56(2) . ?
C00J C16 1.57(2) . ?
C00J C19 1.57(2) . ?
C26 C28 1.55(2) . ?
C26 C17 1.553(19) . ?
C26 C30 1.548(19) . ?
C26 C9 1.530(19) . ?
C26 C6 1.532(19) . ?
C26 C13 1.542(19) . ?
C2 C5 1.532(15) . ?
C2 C12 1.540(15) . ?
C2 C24 1.546(14) . ?
C2 C21 1.525(15) . ?
C2 C3BA 1.524(14) . ?
C2 C32 1.524(18) . ?
C2 C6BA 1.541(17) . ?
P1 F12 1.609(16) . ?
P1 F2AA 1.620(18) . ?
P1 F0AA 1.620(18) . ?
P1 F20 1.64(2) . ?
P1 F8 1.62(2) . ?
P1 F18 1.59(2) . ?
P1 F20A 1.62(2) . ?
P1 F0AB 1.62(2) . ?
P1 F2AB 1.60(2) . ?
P1 F8A 1.62(2) . ?
P2 F4 1.6449 . ?
P2 F5 1.6448 . ?
P2 F3AA 1.617(13) . ?
P2 F4AA 1.585(15) . ?
P2 F13 1.634(14) . ?
P2 F17 1.611(14) . ?
P2 F6AA 1.627(13) . ?
P2 F7AA 1.613(14) . ?
P2 F3BA 1.647(15) . ?
P2 F8AA 1.698(19) . ?
P2 F31 1.62(2) . ?
P2 F2 1.539(17) . ?

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
N1A Cu1 O00E 95.5(4) . . ?
N2A Cu1 N1A 79.8(4) . . ?
N2A Cu1 N2B 97.4(4) . . ?
N2A Cu1 O00E 91.7(4) . . ?
N1B Cu1 N1A 96.9(4) . . ?
N1B Cu1 N2A 174.1(4) . . ?
N1B Cu1 N2B 79.4(4) . . ?
N1B Cu1 O00E 93.6(4) . . ?
N2B Cu1 N1A 114.1(4) . . ?
N2B Cu1 O00E 150.0(4) . . ?
C1A N1A Cu1 130.3(9) . . ?
C1A N1A C5A 116.6(12) . . ?
C5A N1A Cu1 112.9(8) . . ?
C6A N2A Cu1 117.5(10) . . ?
C6A N2A C10A 117.1(14) . . ?
C10A N2A Cu1 125.2(10) . . ?
N1A C1A C2A 123.1(13) . . ?
C1A C2A C8AA 123.2(14) . . ?
C5A C4A C8AA 123.0(12) . . ?
N1A C5A C6A 113.8(11) . . ?
C4A C5A N1A 121.4(11) . . ?
C4A C5A C6A 124.8(11) . . ?
N2A C6A C5A 115.5(12) . . ?
N2A C6A C7A 122.4(12) . . ?
C7A C6A C5A 121.9(12) . . ?
C8A C7A C6A 121.7(13) . . ?
C7A C8A C9A 116.5(12) . . ?
C7A C8A C1AA 122.6(13) . . ?
C9A C8A C1AA 120.8(11) . . ?
C10A C9A C8A 119.2(12) . . ?
N2A C10A C9A 122.9(14) . . ?
C8A C1AA CAD 117(2) . . ?
C8A C1AA C27 115.2(16) . . ?
C8A C1AA C1 103.5(15) . . ?
C8A C1AA C4 110.8(15) . . ?
C8A C1AA C2AA 110.8(16) . . ?
C8A C1AA C7AA 110.7(16) . . ?
CAD C1AA C27 106.4(14) . . ?
C1 C1AA CAD 108.0(18) . . ?
C1 C1AA C27 106.4(14) . . ?
C4 C1AA C2AA 108.3(15) . . ?
C4 C1AA C7AA 108.8(17) . . ?
C7AA C1AA C2AA 107.3(14) . . ?
C1B N1B Cu1 126.1(9) . . ?
C1B N1B C5B 117.4(12) . . ?
C5B N1B Cu1 116.5(8) . . ?
C6B N2B Cu1 113.4(8) . . ?
C6B N2B C10B 117.3(12) . . ?
C10B N2B Cu1 129.2(9) . . ?
N1B C1B C2B 123.9(14) . . ?
C12 C2B C1B 120.7(13) . . ?
C5B C4B C12 120.5(12) . . ?
N1B C5B C4B 121.8(11) . . ?
N1B C5B C6B 114.5(10) . . ?
C4B C5B C6B 123.6(12) . . ?
N2B C6B C5B 115.8(11) . . ?
N2B C6B C7B 121.2(11) . . ?
C7B C6B C5B 123.0(10) . . ?
C8B C7B C6B 122.1(11) . . ?
C7B C8B C9B 115.5(14) . . ?
C7B C8B C26 121.8(12) . . ?
C9B C8B C26 122.6(14) . . ?
C10B C9B C8B 121.6(13) . . ?
N2B C10B C9B 122.0(13) . . ?
C00V O00E Cu1 97.8(5) . . ?
C8AA C00J C1BA 110(2) . . ?
C8AA C00J C5AA 115(2) . . ?
C8AA C00J C4BA 106(2) . . ?
C8AA C00J C0CA 114(2) . . ?
C8AA C00J C4AA 112(2) . . ?
C8AA C00J C18 104(2) . . ?
C8AA C00J C0AA 122(2) . . ?
C8AA C00J C16 106(2) . . ?
C8AA C00J C19 112(2) . . ?
C1BA C00J C19 106.9(18) . . ?
C5AA C00J C16 107.7(19) . . ?
C0CA C00J C1BA 105.5(18) . . ?
C0CA C00J C19 108(2) . . ?
C4AA C00J C5AA 107.9(19) . . ?
C4AA C00J C16 107.7(19) . . ?
C18 C00J C4BA 108.4(18) . . ?
C18 C00J C0AA 109.0(19) . . ?
C0AA C00J C4BA 106.5(18) . . ?
O00E C00V O00E 119.80(17) . 3_665 ?
O00E C00V O00E 119.80(17) 2_655 . ?
O00E C00V O00E 119.80(17) 2_655 3_665 ?
C8B C26 C28 106.8(19) . . ?
C8B C26 C17 112(2) . . ?
C8B C26 C30 112(2) . . ?
C30 C26 C28 108.4(18) . . ?
C9 C26 C8B 111.6(17) . . ?
C9 C26 C28 110.1(19) . . ?
C9 C26 C30 107.7(19) . . ?
C6 C26 C8B 108.9(18) . . ?
C6 C26 C17 108.4(17) . . ?
C6 C26 C13 108.8(19) . . ?
C13 C26 C8B 109.1(19) . . ?
C13 C26 C17 109.1(19) . . ?
C12 C2 C5 112.9(16) . . ?
C12 C2 C24 108.2(13) . . ?
C21 C2 C5 111.5(13) . . ?
C21 C2 C12 103.4(15) . . ?
C3BA C2 C12 110.5(13) . . ?
C3BA C2 C24 110.9(13) . . ?
C3BA C2 C6BA 109.4(14) . . ?
C32 C2 C5 109.8(16) . . ?
C32 C2 C12 106.6(16) . . ?
C32 C2 C21 112.5(15) . . ?
C6BA C2 C12 110.0(15) . . ?
C6BA C2 C24 107.8(14) . . ?
F12 P1 F2AA 94(2) . . ?
F12 P1 F0AA 90(2) . . ?
F12 P1 F20 83(2) . . ?
F12 P1 F8 90(2) . . ?
F12 P1 F20A 81(2) . . ?
F12 P1 F0AB 89(2) . . ?
F12 P1 F8A 87(2) . . ?
F2AA P1 F0AA 90(3) . . ?
F2AA P1 F20 176(3) . . ?
F0AA P1 F20 87(3) . . ?
F8 P1 F2AA 96(3) . . ?
F8 P1 F0AA 174(3) . . ?
F8 P1 F20 87(2) . . ?
F18 P1 F12 171.7(17) . . ?
F18 P1 F2AA 94(3) . . ?
F18 P1 F0AA 89.2(19) . . ?
F18 P1 F20 89(3) . . ?
F18 P1 F8 90(2) . . ?
F18 P1 F20A 94(2) . . ?
F18 P1 F0AB 85(2) . . ?
F18 P1 F2AB 96(2) . . ?
F18 P1 F8A 98(2) . . ?
F20A P1 F0AB 96(3) . . ?
F2AB P1 F12 90(2) . . ?
F2AB P1 F20A 168(3) . . ?
F2AB P1 F0AB 92(3) . . ?
F2AB P1 F8A 91.3(17) . . ?
F8A P1 F20A 80(3) . . ?
F8A P1 F0AB 175(3) . . ?
F4 P2 F8AA 80.7(9) . . ?
F3AA P2 F4 85.9(12) . . ?
F3AA P2 F8AA 164.4(13) . . ?
F4AA P2 F4 173.5(14) . . ?
F4AA P2 F3AA 98.5(12) . . ?
F4AA P2 F13 88.6(17) . . ?
F4AA P2 F8AA 95.6(14) . . ?
F13 P2 F4 96.2(16) . . ?
F13 P2 F3AA 90.0(11) . . ?
F13 P2 F8AA 83.5(11) . . ?
F17 P2 F5 86.8(12) . . ?
F17 P2 F6AA 84.8(17) . . ?
F17 P2 F7AA 87.1(13) . . ?
F17 P2 F3BA 91.3(13) . . ?
F6AA P2 F5 80.3(11) . . ?
F6AA P2 F7AA 156.3(13) . . ?
F6AA P2 F3BA 75.9(11) . . ?
F7AA P2 F5 121.5(11) . . ?
F7AA P2 F3BA 82.1(12) . . ?
F3BA P2 F5 156.2(11) . . ?
F31 P2 F4 86.0(11) . . ?
F31 P2 F3AA 76.0(19) . . ?
F31 P2 F4AA 90.3(12) . . ?
F31 P2 F13 165.7(18) . . ?
F31 P2 F8AA 110.8(17) . . ?
F2 P2 F5 97.3(12) . . ?
F2 P2 F17 175.7(15) . . ?
F2 P2 F6AA 94.8(14) . . ?
F2 P2 F7AA 91.7(11) . . ?
F2 P2 F3BA 84.5(13) . . ?
C2B C12 C4B 115.6(11) . . ?
C2B C12 C2 124.7(12) . . ?
C4B C12 C2 119.6(12) . . ?
C2A C8AA C4A 112.5(14) . . ?
C2A C8AA C00J 125.8(14) . . ?
C4A C8AA C00J 121.7(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1A C1A C2A 179.4(11) . . . . ?
Cu1 N1A C5A C4A -179.6(10) . . . . ?
Cu1 N1A C5A C6A 2.0(13) . . . . ?
Cu1 N2A C6A C5A 7.6(15) . . . . ?
Cu1 N2A C6A C7A -176.1(9) . . . . ?
Cu1 N2A C10A C9A 173.7(11) . . . . ?
Cu1 N1B C1B C2B 172.4(11) . . . . ?
Cu1 N1B C5B C4B -175.4(9) . . . . ?
Cu1 N1B C5B C6B 6.9(13) . . . . ?
Cu1 N2B C6B C5B 1.2(14) . . . . ?
Cu1 N2B C6B C7B -178.9(10) . . . . ?
Cu1 N2B C10B C9B 177.6(11) . . . . ?
Cu1 O00E C00V O00E -176.4(16) . . . 2_655 ?
Cu1 O00E C00V O00E -5(2) . . . 3_665 ?
N1A C1A C2A C8AA -3(3) . . . . ?
N1A C5A C6A N2A -6.2(16) . . . . ?
N1A C5A C6A C7A 177.5(11) . . . . ?
N2A C6A C7A C8A 3(2) . . . . ?
C1A N1A C5A C4A -4.6(19) . . . . ?
C1A N1A C5A C6A 177.0(12) . . . . ?
C1A C2A C8AA C4A -1(2) . . . . ?
C1A C2A C8AA C00J 179.8(16) . . . . ?
C4A C5A C6A N2A 175.5(13) . . . . ?
C4A C5A C6A C7A -1(2) . . . . ?
C5A N1A C1A C2A 5(2) . . . . ?
C5A C4A C8AA C2A 2(2) . . . . ?
C5A C4A C8AA C00J -179.0(15) . . . . ?
C5A C6A C7A C8A 178.7(13) . . . . ?
C6A N2A C10A C9A -1(2) . . . . ?
C6A C7A C8A C9A -2(2) . . . . ?
C6A C7A C8A C1AA 175.0(13) . . . . ?
C7A C8A C9A C10A 0(2) . . . . ?
C7A C8A C1AA CAD 45(2) . . . . ?
C7A C8A C1AA C27 171.0(16) . . . . ?
C7A C8A C1AA C1 -73.3(19) . . . . ?
C7A C8A C1AA C4 19(2) . . . . ?
C7A C8A C1AA C2AA 138.7(17) . . . . ?
C7A C8A C1AA C7AA -102.3(19) . . . . ?
C8A C9A C10A N2A 1(2) . . . . ?
C9A C8A C1AA CAD -137.6(19) . . . . ?
C9A C8A C1AA C27 -12(2) . . . . ?
C9A C8A C1AA C1 103.9(19) . . . . ?
C9A C8A C1AA C4 -164.3(19) . . . . ?
C9A C8A C1AA C2AA -44(2) . . . . ?
C9A C8A C1AA C7AA 75(2) . . . . ?
C10A N2A C6A C5A -177.0(11) . . . . ?
C10A N2A C6A C7A -0.8(19) . . . . ?
C1AA C8A C9A C10A -177.0(14) . . . . ?
N1B C1B C2B C12 3(2) . . . . ?
N1B C5B C6B N2B -5.3(16) . . . . ?
N1B C5B C6B C7B 174.8(12) . . . . ?
N2B C6B C7B C8B -1(2) . . . . ?
C1B N1B C5B C4B 1.1(18) . . . . ?
C1B N1B C5B C6B -176.6(11) . . . . ?
C1B C2B C12 C4B 0(2) . . . . ?
C1B C2B C12 C2 -177.3(14) . . . . ?
C4B C5B C6B N2B 177.1(12) . . . . ?
C4B C5B C6B C7B -3(2) . . . . ?
C5B N1B C1B C2B -4(2) . . . . ?
C5B C4B C12 C2B -2(2) . . . . ?
C5B C4B C12 C2 175.1(12) . . . . ?
C5B C6B C7B C8B 179.3(13) . . . . ?
C6B N2B C10B C9B 2(2) . . . . ?
C6B C7B C8B C9B 4(2) . . . . ?
C6B C7B C8B C26 -179.4(14) . . . . ?
C7B C8B C9B C10B -5(2) . . . . ?
C7B C8B C26 C28 78(3) . . . . ?
C7B C8B C26 C17 -104(2) . . . . ?
C7B C8B C26 C30 -163(3) . . . . ?
C7B C8B C26 C9 -42(3) . . . . ?
C7B C8B C26 C6 135(2) . . . . ?
C7B C8B C26 C13 17(3) . . . . ?
C8B C9B C10B N2B 2(2) . . . . ?
C9B C8B C26 C28 -105(3) . . . . ?
C9B C8B C26 C17 72(2) . . . . ?
C9B C8B C26 C30 13(3) . . . . ?
C9B C8B C26 C9 134(3) . . . . ?
C9B C8B C26 C6 -48(2) . . . . ?
C9B C8B C26 C13 -167(3) . . . . ?
C10B N2B C6B C5B 177.8(12) . . . . ?
C10B N2B C6B C7B -2.4(19) . . . . ?
C26 C8B C9B C10B 178.8(15) . . . . ?
C5 C2 C12 C2B -164.7(18) . . . . ?
C5 C2 C12 C4B 19(2) . . . . ?
C12 C4B C5B N1B 1.7(19) . . . . ?
C12 C4B C5B C6B 179.1(12) . . . . ?
C24 C2 C12 C2B 102.4(18) . . . . ?
C24 C2 C12 C4B -74.4(16) . . . . ?
C21 C2 C12 C2B -44.0(19) . . . . ?
C21 C2 C12 C4B 139.2(15) . . . . ?
C3BA C2 C12 C2B -136.1(17) . . . . ?
C3BA C2 C12 C4B 47.2(18) . . . . ?
C8AA C4A C5A N1A 1(2) . . . . ?
C8AA C4A C5A C6A 179.2(12) . . . . ?
C32 C2 C12 C2B 75(2) . . . . ?
C32 C2 C12 C4B -102.1(17) . . . . ?
C1BA C00J C8AA C2A 88(2) . . . . ?
C1BA C00J C8AA C4A -91(2) . . . . ?
C5AA C00J C8AA C2A 10(3) . . . . ?
C5AA C00J C8AA C4A -169(2) . . . . ?
C4BA C00J C8AA C2A 55(2) . . . . ?
C4BA C00J C8AA C4A -124(2) . . . . ?
C6BA C2 C12 C2B -15(2) . . . . ?
C6BA C2 C12 C4B 168.1(15) . . . . ?
C0CA C00J C8AA C2A -30(3) . . . . ?
C0CA C00J C8AA C4A 151(2) . . . . ?
C4AA C00J C8AA C2A 134(3) . . . . ?
C4AA C00J C8AA C4A -46(3) . . . . ?
C18 C00J C8AA C2A -59(3) . . . . ?
C18 C00J C8AA C4A 122(2) . . . . ?
C0AA C00J C8AA C2A 177(3) . . . . ?
C0AA C00J C8AA C4A -2(3) . . . . ?
C16 C00J C8AA C2A -109(2) . . . . ?
C16 C00J C8AA C4A 72(2) . . . . ?
C19 C00J C8AA C2A -153(2) . . . . ?
C19 C00J C8AA C4A 28(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT215_bishwanath_27sept16_cu_0m_a 
;
PROBLEM: Disordered C30       has ADP max/min Ratio .....        4.3 Note  
RESPONSE: The teminal t-butyl group exhibits extensive orientational
disorder, which is attempted to model over two major sites. The
high thermal anisotropies arise these alerts.
;
_vrf_PLAT341_bishwanath_27sept16_cu_0m_a 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01986 Ang.  
RESPONSE: All the terminal t-bytyl groups show orientational disorders, which
reduce the average accuracy of the C-C bond distance.
;
# end Validation Reply Form
