# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_hi_ck2
_database_code_depnum_ccdc_archive 'CCDC 1498071'
_audit_update_record             
;
2016-09-23 deposited with the CCDC.
2016-09-26 downloaded from the CCDC.
;
_audit_creation_date             2015-11-03

_audit_block_code                hi_ck2
_audit_block_refno               2561
_audit_block_usercomment         'ckrh04 irregular yellow'

# start Validation Reply Form
_vrf_PLAT971_hi_ck2              
;
PROBLEM: Check Calcd Residual Density  1.41A From     F31       2.62 eA-3  
RESPONSE: unresolved disorder in dichloromethane / tetrafluoroborate moieties
;
# end Validation Reply Form

_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         
'C36 H56 Cl4 Cu6 N16, 2(C36 H56 Cu4 N16), 10(B F4), 8(C H2 Cl2)'
_chemical_formula_sum            'C116 H184 B10 Cl20 Cu14 F40 N48'
_chemical_properties_physical    air-sensitive
_chemical_formula_weight         4717.76
_chemical_melting_point          ?
_exptl_crystal_description       irregular
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      120(1)
_chemical_oxdiff_formula         'C116 H184 B10 Cl20 Cu14 F40 N48'
_chemical_oxdiff_usercomment     'ckrh04 irregular yellow'
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'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_h-m   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration .

_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7803(3)
_cell_length_b                   15.1583(4)
_cell_length_c                   23.8968(6)
_cell_angle_alpha                100.103(2)
_cell_angle_beta                 100.290(2)
_cell_angle_gamma                91.496(2)
_cell_volume                     4476.5(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    29243
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      28.2930
_cell_measurement_theta_min      3.4650
_shelx_estimated_absorpt_T_max   0.823
_shelx_estimated_absorpt_T_min   0.823
_exptl_absorpt_coefficient_mu    2.024
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2372
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 -19 15 0.0338
6 0 -33 0.0256
11 -8 -25 0.0255
14 -7 16 0.0453
6 -19 -7 0.0302
-5 -12 -19 0.0312
-12 -14 -4 0.0289
17 -4 -13 0.0392
13 9 -24 0.0467
-13 -9 24 0.0467
-10 17 -9 0.0358
5 12 19 0.0312
-14 7 -16 0.0453
_exptl_crystal_size_max          0.101
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.062
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5.9973 -18.9850 14.9599 0.0039 0.4121 0.9179
5.9963 0.0098 -32.9707 -0.7050 -0.7135 0.0667
10.9932 -7.9837 -24.9948 -0.5970 -0.5967 0.5546
13.9894 -6.9944 15.9480 0.5722 -0.0805 0.8333
5.9980 -18.9793 -7.0124 -0.5674 0.0705 0.8115
-4.9938 -11.9852 -18.9716 -0.9598 0.1126 0.1106
-11.9885 -13.9888 -3.9771 -0.8042 0.6201 -0.0156
16.9875 -3.9890 -13.0202 -0.0200 -0.6914 0.7085
12.9893 9.0009 -23.9921 -0.0392 -0.9884 0.0809
-12.9893 -9.0009 23.9921 0.0392 0.9884 -0.0809
-9.9941 16.9843 -8.9602 -0.0061 -0.1449 -0.9745
4.9938 11.9852 18.9716 0.9598 -0.1126 -0.1106
-13.9894 6.9944 -15.9480 -0.5722 0.0805 -0.8333

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            165973
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.246
_diffrn_ambient_environment      perfluoro
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00  56.00   0.50   15.00    --   26.43 -77.00  30.00  200
  2  ω      5.00  95.00   0.50   15.00    --   26.43  57.00 150.00  180
  3  ω    -42.00  47.00   0.50   15.00    --   26.43 -57.00 -90.00  178
  4  ω     -4.00  97.00   0.50   15.00    --   26.43  77.00  30.00  202
  5  φ     81.00 119.00   0.50   15.00  26.43  26.43 -40.00    --    76
  6  ω    -20.00  68.00   0.50   15.00    --   26.43 -99.00   0.00  176
  7  ω     -4.00  97.00   0.50   15.00    --   26.43  77.00 -60.00  202
  8  ω     -4.00  97.00   0.50   15.00    --   26.43  77.00-180.00  202
  9  ω    -46.00  52.00   0.50   15.00    --   26.43 -38.00-180.00  196
 10  ω     -4.00  97.00   0.50   15.00    --   26.43  77.00  60.00  202
 11  ω      1.00  99.00   0.50   15.00    --   26.43  38.00 -90.00  196
 12  ω     -6.00  78.00   0.50   15.00    --   26.43-116.00 166.00  168
 13  ω    -42.00  47.00   0.50   15.00    --   26.43 -57.00  90.00  178
 14  ω    -20.00  68.00   0.50   15.00    --   26.43 -99.00 -90.00  176
 15  ω    -42.00  47.00   0.50   15.00    --   26.43 -57.00-150.00  178
 16  ω      5.00  92.00   0.50   15.00    --   26.43  57.00 -90.00  174
 17  ω      7.00  70.00   0.50   15.00    --   26.43  38.00  60.00  126
 18  ω     -4.00  97.00   0.50   25.00    --   26.43  77.00-150.00  202
 19  ω     -4.00  97.00   0.50   25.00    --   26.43  77.00-120.00  202
 20  ω     -4.00  97.00   0.50   25.00    --   26.43  77.00 -90.00  202
 21  ω     -4.00  97.00   0.50   25.00    --   26.43  77.00 -60.00  202
 22  ω     -4.00  65.00   0.50   25.00    --   26.43  77.00 -30.00  138
 23  ω     -4.00  35.00   0.50   25.00    --   26.43  77.00-180.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0254079000
_diffrn_orient_matrix_UB_12      0.0283166000
_diffrn_orient_matrix_UB_13      0.0260134000
_diffrn_orient_matrix_UB_21      -0.0334961000
_diffrn_orient_matrix_UB_22      -0.0200420000
_diffrn_orient_matrix_UB_23      0.0155423000
_diffrn_orient_matrix_UB_31      0.0377545000
_diffrn_orient_matrix_UB_32      -0.0326121000
_diffrn_orient_matrix_UB_33      0.0048329000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14220
_reflns_number_total             18252
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
'encif (Wadepohl, 2009-15); encifer 1.5 (CCDC, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_shelxl_version_number           2014/7
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         2.650
_refine_diff_density_min         -1.236
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1141
_refine_ls_number_reflns         18252
_refine_ls_number_restraints     485
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.032
_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)+(0.0465P)²+14.1373P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1191
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B1-F11 \\sim B1-F12 \\sim B1-F13 \\sim B1-F14
 with sigma of 0.02
 F11-F12 \\sim F11-F13 \\sim F11-F14 \\sim F12-F13 \\sim F12-F14 \\sim F13-F14
 with sigma of 0.02
 C61-Cl61 \\sim C61-Cl62
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C61, C71, C81, C91, Cl41, Cl42, Cl61, Cl62, Cl71, Cl72, Cl81, Cl82, Cl91, Cl92
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 B1, B2, B3, B4, B5, F11, F12, F13, F14, F21, F22, F23, F24, F31, F32, F33,
 F34, F41, F42, F43, F44, F51, F52, F53, F54
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
{F11, F12, F13, F14, B1} sigma for 1-2: 0.02, 1-3: 0.04
as
{F21, F22, F23, F24, B2}
{F11, F12, F13, F14, B1} sigma for 1-2: 0.02, 1-3: 0.04
as
{F31, F32, F33, F34, B3}
{F11, F12, F13, F14, B1} sigma for 1-2: 0.02, 1-3: 0.04
as
{F41, F42, F43, F44, B4}
{F11, F12, F13, F14, B1} sigma for 1-2: 0.02, 1-3: 0.04
as
{F51, F52, F53, F54, B5}
{Cl61, Cl62, C61} sigma for 1-2: 0.02, 1-3: 0.04
as
{Cl71, Cl72, C71}
{Cl61, Cl62, C61} sigma for 1-2: 0.02, 1-3: 0.04
as
{Cl81, Cl82, C81}
{Cl61, Cl62, C61} sigma for 1-2: 0.02, 1-3: 0.04
as
{Cl91, Cl92, C91}
5.a Secondary CH2 refined with riding coordinates:
 C61(H61A,H61B), C71(H71A,H71B), C81(H81A,H81B), C91(H91A,H91B)
5.b Aromatic/amide H refined with riding coordinates:
 C42(H42), C43(H43), C45(H45), C46(H46), C22(H22), C23(H23), C25(H25),
 C26(H26), C2(H2), C3(H3), C5(H5), C6(H6)
5.c Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,
 H53C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C58(H58A,
 H58B,H58C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C),
 C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C38(H38A,H38B,H38C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
Cu41 Cu 1.53415(3) 0.98097(3) 0.04743(2) 0.01527(11) Uani 1 1 d . . . . .
Cu42 Cu 1.56233(4) 0.84625(3) 0.09320(2) 0.02019(12) Uani 1 1 d . . . . .
Cu43 Cu 1.46712(4) 0.81271(4) -0.03468(2) 0.02602(13) Uani 1 1 d . . . . .
Cl41 Cl 1.41036(8) 0.87032(7) -0.10873(4) 0.0235(2) Uani 1 1 d . U . . .
Cl42 Cl 1.51568(8) 0.71598(7) 0.01812(5) 0.0265(2) Uani 1 1 d . U . . .
N41 N 1.6682(2) 0.9550(2) 0.02100(13) 0.0157(7) Uani 1 1 d . . . . .
N42 N 1.3851(2) 0.9709(2) 0.05617(13) 0.0147(7) Uani 1 1 d . . . . .
N43 N 1.7127(2) 0.8747(2) 0.09519(14) 0.0172(7) Uani 1 1 d . . . . .
N44 N 1.8498(3) 0.9336(2) 0.17289(15) 0.0221(7) Uani 1 1 d . . . . .
N45 N 1.7966(3) 0.7818(2) 0.15526(15) 0.0222(7) Uani 1 1 d . . . . .
N46 N 1.4447(2) 0.8924(2) 0.12925(14) 0.0173(7) Uani 1 1 d . . . . .
N47 N 1.4300(3) 0.9612(3) 0.22400(15) 0.0294(9) Uani 1 1 d . . . . .
N48 N 1.4893(3) 0.8180(3) 0.20619(15) 0.0268(8) Uani 1 1 d . . . . .
C41 C 1.7429(3) 0.9140(3) 0.05305(17) 0.0172(8) Uani 1 1 d . . . . .
C42 C 1.8477(3) 0.9055(3) 0.04003(18) 0.0202(9) Uani 1 1 d . . . . .
H42 H 1.8996 0.8771 0.0633 0.024 Uiso 1 1 calc R . . . .
C43 C 1.8724(3) 0.9381(3) -0.00545(18) 0.0215(9) Uani 1 1 d . . . . .
H43 H 1.9413 0.9314 -0.0148 0.026 Uiso 1 1 calc R . . . .
C44 C 1.7956(3) 0.9821(3) -0.03906(17) 0.0190(8) Uani 1 1 d . . . . .
C45 C 1.1844(3) 0.9814(3) 0.08692(18) 0.0222(9) Uani 1 1 d . . . . .
H45 H 1.1167 0.9862 0.0980 0.027 Uiso 1 1 calc R . . . .
C46 C 1.2619(3) 0.9397(3) 0.11680(18) 0.0216(9) Uani 1 1 d . . . . .
H46 H 1.2480 0.9132 0.1481 0.026 Uiso 1 1 calc R . . . .
C47 C 1.3640(3) 0.9357(3) 0.10119(16) 0.0170(8) Uani 1 1 d . . . . .
C48 C 1.6937(3) 0.9892(3) -0.02448(16) 0.0158(8) Uani 1 1 d . . . . .
C49 C 1.7886(3) 0.8631(3) 0.14118(17) 0.0197(8) Uani 1 1 d . . . . .
C50 C 1.8169(4) 1.0250(3) 0.1742(2) 0.0325(11) Uani 1 1 d . . . . .
H50A H 1.8547 1.0543 0.1494 0.049 Uiso 1 1 calc GR . . . .
H50B H 1.8340 1.0586 0.2139 0.049 Uiso 1 1 calc GR . . . .
H50C H 1.7400 1.0239 0.1599 0.049 Uiso 1 1 calc GR . . . .
C51 C 1.9573(3) 0.9259(3) 0.2050(2) 0.0322(11) Uani 1 1 d . . . . .
H51A H 1.9554 0.9319 0.2463 0.048 Uiso 1 1 calc GR . . . .
H51B H 2.0055 0.9734 0.1991 0.048 Uiso 1 1 calc GR . . . .
H51C H 1.9828 0.8671 0.1910 0.048 Uiso 1 1 calc GR . . . .
C52 C 1.7697(4) 0.7002(3) 0.1116(2) 0.0289(10) Uani 1 1 d . . . . .
H52A H 1.7077 0.6678 0.1190 0.043 Uiso 1 1 calc GR . . . .
H52B H 1.8304 0.6619 0.1134 0.043 Uiso 1 1 calc GR . . . .
H52C H 1.7531 0.7162 0.0731 0.043 Uiso 1 1 calc GR . . . .
C53 C 1.8311(4) 0.7670(3) 0.21452(19) 0.0290(10) Uani 1 1 d . . . . .
H53A H 1.9036 0.7462 0.2189 0.043 Uiso 1 1 calc GR . . . .
H53B H 1.7828 0.7215 0.2225 0.043 Uiso 1 1 calc GR . . . .
H53C H 1.8301 0.8233 0.2417 0.043 Uiso 1 1 calc GR . . . .
C54 C 1.4518(3) 0.8913(3) 0.18580(18) 0.0220(9) Uani 1 1 d . . . . .
C55 C 1.3880(5) 0.9487(4) 0.2753(2) 0.0460(14) Uani 1 1 d . . . . .
H55A H 1.3711 0.8847 0.2733 0.069 Uiso 1 1 calc GR . . . .
H55B H 1.3232 0.9816 0.2769 0.069 Uiso 1 1 calc GR . . . .
H55C H 1.4414 0.9714 0.3100 0.069 Uiso 1 1 calc GR . . . .
C56 C 1.4323(4) 1.0529(3) 0.2137(2) 0.0405(12) Uani 1 1 d . . . . .
H56A H 1.4741 1.0573 0.1835 0.061 Uiso 1 1 calc GR . . . .
H56B H 1.4651 1.0935 0.2494 0.061 Uiso 1 1 calc GR . . . .
H56C H 1.3595 1.0695 0.2010 0.061 Uiso 1 1 calc GR . . . .
C57 C 1.5630(4) 0.8265(4) 0.2613(2) 0.0461(15) Uani 1 1 d . . . . .
H57A H 1.5888 0.8894 0.2749 0.069 Uiso 1 1 calc GR . . . .
H57B H 1.6235 0.7895 0.2561 0.069 Uiso 1 1 calc GR . . . .
H57C H 1.5263 0.8062 0.2899 0.069 Uiso 1 1 calc GR . . . .
C58 C 1.4728(4) 0.7297(3) 0.1701(2) 0.0346(11) Uani 1 1 d . . . . .
H58A H 1.4158 0.7303 0.1368 0.052 Uiso 1 1 calc GR . . . .
H58B H 1.4528 0.6858 0.1925 0.052 Uiso 1 1 calc GR . . . .
H58C H 1.5388 0.7130 0.1564 0.052 Uiso 1 1 calc GR . . . .
Cu21 Cu 1.56013(4) 0.94013(3) 0.49992(2) 0.02215(12) Uani 1 1 d . . . . .
Cu22 Cu 1.69798(4) 0.83854(3) 0.48150(2) 0.02248(12) Uani 1 1 d . . . . .
N21 N 1.3372(2) 0.9820(2) 0.44166(14) 0.0183(7) Uani 1 1 d . . . . .
N22 N 1.4628(2) 0.8731(2) 0.43407(14) 0.0180(7) Uani 1 1 d . . . . .
N23 N 1.2134(2) 1.0900(2) 0.45529(15) 0.0196(7) Uani 1 1 d . . . . .
N24 N 1.1184(3) 1.1461(2) 0.37644(15) 0.0217(7) Uani 1 1 d . . . . .
N25 N 1.0640(3) 1.1696(2) 0.46522(15) 0.0197(7) Uani 1 1 d . . . . .
N26 N 1.5917(2) 0.7676(2) 0.42726(14) 0.0173(7) Uani 1 1 d . . . . .
N27 N 1.5437(3) 0.6177(2) 0.42958(14) 0.0201(7) Uani 1 1 d . . . . .
N28 N 1.7000(3) 0.6539(2) 0.39968(14) 0.0193(7) Uani 1 1 d . . . . .
C21 C 1.2372(3) 1.0090(3) 0.42702(17) 0.0189(8) Uani 1 1 d . . . . .
C22 C 1.1587(3) 0.9535(3) 0.38493(18) 0.0210(9) Uani 1 1 d . . . . .
H22 H 1.0880 0.9719 0.3766 0.025 Uiso 1 1 calc R . . . .
C23 C 1.1854(3) 0.8743(3) 0.35686(18) 0.0225(9) Uani 1 1 d . . . . .
H23 H 1.1342 0.8381 0.3276 0.027 Uiso 1 1 calc R . . . .
C24 C 1.2895(3) 0.8454(3) 0.37102(17) 0.0199(8) Uani 1 1 d . . . . .
C25 C 1.3230(3) 0.7637(3) 0.34355(17) 0.0215(9) Uani 1 1 d . . . . .
H25 H 1.2756 0.7263 0.3129 0.026 Uiso 1 1 calc R . . . .
C26 C 1.4223(3) 0.7389(3) 0.36072(17) 0.0216(9) Uani 1 1 d . . . . .
H26 H 1.4460 0.6852 0.3412 0.026 Uiso 1 1 calc R . . . .
C27 C 1.4917(3) 0.7932(3) 0.40831(17) 0.0173(8) Uani 1 1 d . . . . .
C28 C 1.3626(3) 0.8997(3) 0.41510(17) 0.0175(8) Uani 1 1 d . . . . .
C29 C 1.1294(3) 1.1338(3) 0.43089(18) 0.0197(8) Uani 1 1 d . . . . .
C30 C 1.0143(4) 1.1586(3) 0.3419(2) 0.0335(11) Uani 1 1 d . . . . .
H30A H 0.9574 1.1392 0.3604 0.050 Uiso 1 1 calc GR . . . .
H30B H 1.0075 1.1228 0.3030 0.050 Uiso 1 1 calc GR . . . .
H30C H 1.0086 1.2221 0.3393 0.050 Uiso 1 1 calc GR . . . .
C31 C 1.2069(4) 1.1425(3) 0.3448(2) 0.0321(11) Uani 1 1 d . . . . .
H31A H 1.2746 1.1491 0.3723 0.048 Uiso 1 1 calc GR . . . .
H31B H 1.2033 1.1914 0.3227 0.048 Uiso 1 1 calc GR . . . .
H31C H 1.2020 1.0848 0.3183 0.048 Uiso 1 1 calc GR . . . .
C32 C 1.0136(4) 1.2538(3) 0.4590(2) 0.0312(10) Uani 1 1 d . . . . .
H32A H 1.0503 1.2856 0.4351 0.047 Uiso 1 1 calc GR . . . .
H32B H 1.0180 1.2913 0.4973 0.047 Uiso 1 1 calc GR . . . .
H32C H 0.9386 1.2408 0.4405 0.047 Uiso 1 1 calc GR . . . .
C33 C 1.0404(3) 1.1278(3) 0.51251(19) 0.0268(10) Uani 1 1 d . . . . .
H33A H 0.9637 1.1124 0.5063 0.040 Uiso 1 1 calc GR . . . .
H33B H 1.0622 1.1698 0.5492 0.040 Uiso 1 1 calc GR . . . .
H33C H 1.0794 1.0732 0.5137 0.040 Uiso 1 1 calc GR . . . .
C34 C 1.6102(3) 0.6780(3) 0.41760(16) 0.0170(8) Uani 1 1 d . . . . .
C35 C 1.5283(4) 0.5246(3) 0.39933(19) 0.0292(10) Uani 1 1 d . . . . .
H35A H 1.5601 0.5182 0.3646 0.044 Uiso 1 1 calc GR . . . .
H35B H 1.4519 0.5076 0.3883 0.044 Uiso 1 1 calc GR . . . .
H35C H 1.5624 0.4854 0.4249 0.044 Uiso 1 1 calc GR . . . .
C36 C 1.4728(3) 0.6430(3) 0.47089(19) 0.0266(10) Uani 1 1 d . . . . .
H36A H 1.5024 0.6978 0.4979 0.040 Uiso 1 1 calc GR . . . .
H36B H 1.4660 0.5944 0.4924 0.040 Uiso 1 1 calc GR . . . .
H36C H 1.4024 0.6536 0.4499 0.040 Uiso 1 1 calc GR . . . .
C37 C 1.7558(4) 0.5758(3) 0.4138(2) 0.0300(10) Uani 1 1 d . . . . .
H37A H 1.7273 0.5541 0.4447 0.045 Uiso 1 1 calc GR . . . .
H37B H 1.8320 0.5926 0.4268 0.045 Uiso 1 1 calc GR . . . .
H37C H 1.7456 0.5283 0.3794 0.045 Uiso 1 1 calc GR . . . .
C38 C 1.7533(3) 0.7083(3) 0.36697(19) 0.0242(9) Uani 1 1 d . . . . .
H38A H 1.7095 0.7582 0.3586 0.036 Uiso 1 1 calc GR . . . .
H38B H 1.7632 0.6711 0.3306 0.036 Uiso 1 1 calc GR . . . .
H38C H 1.8229 0.7322 0.3899 0.036 Uiso 1 1 calc GR . . . .
Cu1 Cu 1.02389(3) 0.47452(4) 0.04550(2) 0.01897(11) Uani 1 1 d . . . . .
Cu2 Cu 1.07529(4) 0.45465(4) 0.14503(2) 0.01954(11) Uani 1 1 d . . . . .
N1 N 1.1232(2) 0.5246(2) -0.05319(13) 0.0145(6) Uani 1 1 d . . . . .
N2 N 1.1706(2) 0.4883(2) 0.03915(14) 0.0151(7) Uani 1 1 d . . . . .
N3 N 1.0704(2) 0.5527(2) -0.14653(14) 0.0169(7) Uani 1 1 d . . . . .
N4 N 1.1453(3) 0.6732(2) -0.17996(14) 0.0196(7) Uani 1 1 d . . . . .
N5 N 1.0531(3) 0.5529(2) -0.24493(14) 0.0205(7) Uani 1 1 d . . . . .
N6 N 1.2144(2) 0.4511(2) 0.13114(14) 0.0160(7) Uani 1 1 d . . . . .
N7 N 1.3004(3) 0.4311(2) 0.22226(14) 0.0194(7) Uani 1 1 d . . . . .
N8 N 1.3270(3) 0.3330(2) 0.14066(14) 0.0186(7) Uani 1 1 d . . . . .
C1 C 1.1506(3) 0.5438(3) -0.10199(16) 0.0145(8) Uani 1 1 d . . . . .
C2 C 1.2592(3) 0.5500(3) -0.10828(17) 0.0168(8) Uani 1 1 d . . . . .
H2 H 1.2770 0.5582 -0.1440 0.020 Uiso 1 1 calc R . . . .
C3 C 1.3364(3) 0.5440(3) -0.06270(17) 0.0175(8) Uani 1 1 d . . . . .
H3 H 1.4091 0.5525 -0.0656 0.021 Uiso 1 1 calc R . . . .
C4 C 1.3104(3) 0.5253(3) -0.01097(17) 0.0165(8) Uani 1 1 d . . . . .
C5 C 1.3865(3) 0.5199(3) 0.03845(17) 0.0174(8) Uani 1 1 d . . . . .
H5 H 1.4597 0.5332 0.0389 0.021 Uiso 1 1 calc R . . . .
C6 C 1.3564(3) 0.4960(3) 0.08522(17) 0.0182(8) Uani 1 1 d . . . . .
H6 H 1.4081 0.4918 0.1184 0.022 Uiso 1 1 calc R . . . .
C7 C 1.2466(3) 0.4770(3) 0.08428(17) 0.0164(8) Uani 1 1 d . . . . .
C8 C 1.2020(3) 0.5124(2) -0.00835(16) 0.0131(7) Uani 1 1 d . . . . .
C9 C 1.0925(3) 0.5938(3) -0.19045(17) 0.0169(8) Uani 1 1 d . . . . .
C10 C 1.1559(4) 0.7343(3) -0.12451(19) 0.0267(10) Uani 1 1 d . . . . .
H10A H 1.0986 0.7196 -0.1047 0.040 Uiso 1 1 calc GR . . . .
H10B H 1.1511 0.7962 -0.1311 0.040 Uiso 1 1 calc GR . . . .
H10C H 1.2250 0.7280 -0.1005 0.040 Uiso 1 1 calc GR . . . .
C11 C 1.2066(4) 0.7025(3) -0.2205(2) 0.0319(11) Uani 1 1 d . . . . .
H11A H 1.2178 0.6506 -0.2491 0.048 Uiso 1 1 calc GR . . . .
H11B H 1.2757 0.7302 -0.1992 0.048 Uiso 1 1 calc GR . . . .
H11C H 1.1672 0.7464 -0.2403 0.048 Uiso 1 1 calc GR . . . .
C12 C 1.0354(4) 0.4558(3) -0.25955(19) 0.0278(10) Uani 1 1 d . . . . .
H12A H 1.0730 0.4289 -0.2278 0.042 Uiso 1 1 calc GR . . . .
H12B H 1.0624 0.4335 -0.2950 0.042 Uiso 1 1 calc GR . . . .
H12C H 0.9590 0.4396 -0.2657 0.042 Uiso 1 1 calc GR . . . .
C13 C 1.0139(4) 0.6028(3) -0.29082(19) 0.0320(11) Uani 1 1 d . . . . .
H13A H 1.0091 0.6660 -0.2738 0.048 Uiso 1 1 calc GR . . . .
H13B H 0.9433 0.5774 -0.3112 0.048 Uiso 1 1 calc GR . . . .
H13C H 1.0631 0.5986 -0.3181 0.048 Uiso 1 1 calc GR . . . .
C14 C 1.2834(3) 0.4056(3) 0.16464(17) 0.0170(8) Uani 1 1 d . . . . .
C15 C 1.2770(3) 0.2801(3) 0.08449(18) 0.0253(9) Uani 1 1 d . . . . .
H15A H 1.2023 0.2945 0.0754 0.038 Uiso 1 1 calc GR . . . .
H15B H 1.2807 0.2160 0.0860 0.038 Uiso 1 1 calc GR . . . .
H15C H 1.3145 0.2943 0.0545 0.038 Uiso 1 1 calc GR . . . .
C16 C 1.4288(3) 0.3026(3) 0.1657(2) 0.0305(10) Uani 1 1 d . . . . .
H16A H 1.4635 0.3479 0.1987 0.046 Uiso 1 1 calc GR . . . .
H16B H 1.4744 0.2935 0.1365 0.046 Uiso 1 1 calc GR . . . .
H16C H 1.4172 0.2459 0.1786 0.046 Uiso 1 1 calc GR . . . .
C17 C 1.2893(4) 0.5241(3) 0.24844(19) 0.0284(10) Uani 1 1 d . . . . .
H17A H 1.2796 0.5611 0.2184 0.043 Uiso 1 1 calc GR . . . .
H17B H 1.3536 0.5463 0.2771 0.043 Uiso 1 1 calc GR . . . .
H17C H 1.2273 0.5273 0.2675 0.043 Uiso 1 1 calc GR . . . .
C18 C 1.3220(4) 0.3691(3) 0.2627(2) 0.0320(11) Uani 1 1 d . . . . .
H18A H 1.3075 0.3072 0.2416 0.048 Uiso 1 1 calc GR . . . .
H18B H 1.2761 0.3806 0.2916 0.048 Uiso 1 1 calc GR . . . .
H18C H 1.3968 0.3777 0.2821 0.048 Uiso 1 1 calc GR . . . .
F11 F 1.4416(2) 0.40487(19) -0.27356(12) 0.0400(7) Uani 1 1 d D U . . .
F12 F 1.3816(4) 0.5415(3) -0.27065(15) 0.0955(16) Uani 1 1 d D U . . .
F13 F 1.4447(2) 0.4983(2) -0.18743(11) 0.0453(8) Uani 1 1 d D U . . .
F14 F 1.2909(3) 0.4375(3) -0.24045(17) 0.1039(18) Uani 1 1 d D U . . .
B1 B 1.3893(4) 0.4690(3) -0.2429(2) 0.0260(10) Uani 1 1 d D U . . .
F21 F 0.8957(2) 0.8880(2) 0.34587(13) 0.0503(8) Uani 1 1 d D U . . .
F22 F 0.7897(3) 0.9903(2) 0.30930(14) 0.0604(9) Uani 1 1 d D U . . .
F23 F 0.7434(2) 0.92180(19) 0.37906(14) 0.0444(7) Uani 1 1 d D U . . .
F24 F 0.8834(3) 1.0232(2) 0.40105(13) 0.0520(8) Uani 1 1 d D U . . .
B2 B 0.8281(4) 0.9558(4) 0.3584(2) 0.0341(12) Uani 1 1 d D U . . .
F31 F 0.9630(2) 0.2863(3) -0.15497(13) 0.0592(10) Uani 1 1 d D U . . .
F32 F 0.8789(2) 0.2993(2) -0.24446(12) 0.0465(8) Uani 1 1 d D U . . .
F33 F 0.8279(3) 0.1886(2) -0.20195(16) 0.0593(9) Uani 1 1 d D U . . .
F34 F 0.7934(3) 0.3294(3) -0.16770(15) 0.0631(10) Uani 1 1 d D U . . .
B3 B 0.8654(4) 0.2794(4) -0.1919(2) 0.0295(11) Uani 1 1 d D U . . .
F41 F 1.3787(2) 1.3277(2) 0.39638(12) 0.0430(7) Uani 1 1 d D U . . .
F42 F 1.3305(2) 1.44565(18) 0.45759(12) 0.0356(6) Uani 1 1 d D U . . .
F43 F 1.2070(2) 1.3682(2) 0.38337(11) 0.0397(7) Uani 1 1 d D U . . .
F44 F 1.2723(2) 1.30386(18) 0.46025(11) 0.0351(6) Uani 1 1 d D U . . .
B4 B 1.2973(4) 1.3612(3) 0.4239(2) 0.0293(11) Uani 1 1 d D U . . .
F51 F 1.1009(2) 0.2884(2) 0.17687(15) 0.0477(8) Uani 1 1 d D U . . .
F52 F 1.1995(2) 0.1704(2) 0.19456(15) 0.0512(8) Uani 1 1 d D U . . .
F53 F 1.0326(2) 0.1801(2) 0.21481(13) 0.0478(8) Uani 1 1 d D U . . .
F54 F 1.0540(3) 0.1496(3) 0.12255(13) 0.0639(11) Uani 1 1 d D U . . .
B5 B 1.0973(4) 0.1957(3) 0.1769(2) 0.0301(11) Uani 1 1 d D U . . .
Cl61 Cl 1.24826(16) 0.66033(12) -0.39176(9) 0.0772(6) Uani 1 1 d D U . . .
Cl62 Cl 1.3611(2) 0.78981(17) -0.29760(9) 0.1231(11) Uani 1 1 d D U . . .
C61 C 1.3697(5) 0.6915(5) -0.3452(3) 0.0695(19) Uani 1 1 d D U . . .
H61A H 1.3904 0.6430 -0.3232 0.083 Uiso 1 1 calc R . . . .
H61B H 1.4255 0.7000 -0.3680 0.083 Uiso 1 1 calc R . . . .
Cl71 Cl 0.98943(9) 0.27055(9) 0.00217(6) 0.0431(3) Uani 1 1 d D U . . .
Cl72 Cl 0.75614(9) 0.26099(8) -0.02532(5) 0.0362(3) Uani 1 1 d D U . . .
C71 C 0.8758(3) 0.2715(3) -0.0517(2) 0.0334(11) Uani 1 1 d D U . . .
H71A H 0.8769 0.2214 -0.0843 0.040 Uiso 1 1 calc R . . . .
H71B H 0.8779 0.3283 -0.0666 0.040 Uiso 1 1 calc R . . . .
Cl81 Cl 0.53070(10) 1.13455(11) 0.41233(6) 0.0472(3) Uani 1 1 d D U . . .
Cl82 Cl 0.73882(10) 1.17952(10) 0.48744(6) 0.0456(3) Uani 1 1 d D U . . .
C81 C 0.6660(4) 1.1069(4) 0.4263(2) 0.0507(14) Uani 1 1 d D U . . .
H81A H 0.6693 1.0442 0.4328 0.061 Uiso 1 1 calc R . . . .
H81B H 0.6984 1.1111 0.3921 0.061 Uiso 1 1 calc R . . . .
Cl91 Cl 1.06189(14) 1.52468(11) 0.45400(9) 0.0680(5) Uani 1 1 d D U . . .
Cl92 Cl 1.11583(14) 1.66769(11) 0.39829(7) 0.0629(4) Uani 1 1 d D U . . .
C91 C 1.1642(4) 1.5822(4) 0.4334(3) 0.0570(16) Uani 1 1 d D U . . .
H91A H 1.2179 1.6078 0.4682 0.068 Uiso 1 1 calc R . . . .
H91B H 1.1996 1.5397 0.4074 0.068 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu41 Cu41 2.4520(9) 2_875 ?
Cu41 Cu42 2.4855(7) . ?
Cu41 Cu43 2.9358(7) . ?
Cu41 Cl41 2.4732(11) 2_875 ?
Cu41 N41 1.955(3) . ?
Cu41 N42 1.958(3) . ?
Cu42 Cu43 3.0285(8) . ?
Cu42 Cl42 2.4057(11) . ?
Cu42 N43 1.949(3) . ?
Cu42 N46 1.949(3) . ?
Cu43 Cl41 2.1301(12) . ?
Cu43 Cl42 2.1316(12) . ?
Cl41 Cu41 2.4732(11) 2_875 ?
N41 C41 1.350(5) . ?
N41 C48 1.369(5) . ?
N42 C47 1.346(5) . ?
N42 C48 1.369(5) 2_875 ?
N43 C41 1.363(5) . ?
N43 C49 1.369(5) . ?
N44 C49 1.337(5) . ?
N44 C50 1.455(5) . ?
N44 C51 1.468(5) . ?
N45 C49 1.335(5) . ?
N45 C52 1.461(6) . ?
N45 C53 1.465(6) . ?
N46 C47 1.373(5) . ?
N46 C54 1.341(5) . ?
N47 C54 1.342(6) . ?
N47 C55 1.462(6) . ?
N47 C56 1.453(6) . ?
N48 C54 1.355(6) . ?
N48 C57 1.460(6) . ?
N48 C58 1.448(6) . ?
C41 C42 1.432(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.352(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.412(6) . ?
C44 C45 1.414(6) 2_875 ?
C44 C48 1.409(5) . ?
C45 C44 1.414(6) 2_875 ?
C45 H45 0.9500 . ?
C45 C46 1.352(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.421(5) . ?
C48 N42 1.369(5) 2_875 ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
Cu21 Cu21 2.4087(10) 2_876 ?
Cu21 Cu22 2.4187(7) . ?
Cu21 N21 1.937(3) 2_876 ?
Cu21 N22 1.931(3) . ?
Cu22 N23 1.867(3) 2_876 ?
Cu22 N26 1.868(3) . ?
N21 Cu21 1.937(3) 2_876 ?
N21 C21 1.356(5) . ?
N21 C28 1.372(5) . ?
N22 C27 1.350(5) . ?
N22 C28 1.376(5) . ?
N23 Cu22 1.867(3) 2_876 ?
N23 C21 1.363(5) . ?
N23 C29 1.373(5) . ?
N24 C29 1.330(5) . ?
N24 C30 1.470(5) . ?
N24 C31 1.466(5) . ?
N25 C29 1.333(5) . ?
N25 C32 1.463(5) . ?
N25 C33 1.460(5) . ?
N26 C27 1.367(5) . ?
N26 C34 1.370(5) . ?
N27 C34 1.333(5) . ?
N27 C35 1.460(5) . ?
N27 C36 1.466(5) . ?
N28 C34 1.334(5) . ?
N28 C37 1.456(5) . ?
N28 C38 1.464(5) . ?
C21 C22 1.423(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.352(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.414(6) . ?
C24 C25 1.411(6) . ?
C24 C28 1.401(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.346(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.426(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
Cu1 Cu1 2.4162(9) 2_765 ?
Cu1 Cu2 2.4255(7) . ?
Cu1 N1 1.921(3) 2_765 ?
Cu1 N2 1.917(3) . ?
Cu2 N3 1.869(3) 2_765 ?
Cu2 N6 1.866(3) . ?
N1 Cu1 1.921(3) 2_765 ?
N1 C1 1.351(5) . ?
N1 C8 1.375(5) . ?
N2 C7 1.355(5) . ?
N2 C8 1.372(5) . ?
N3 Cu2 1.869(3) 2_765 ?
N3 C1 1.368(5) . ?
N3 C9 1.377(5) . ?
N4 C9 1.326(5) . ?
N4 C10 1.459(5) . ?
N4 C11 1.468(5) . ?
N5 C9 1.341(5) . ?
N5 C12 1.453(6) . ?
N5 C13 1.464(5) . ?
N6 C7 1.374(5) . ?
N6 C14 1.367(5) . ?
N7 C14 1.340(5) . ?
N7 C17 1.460(5) . ?
N7 C18 1.461(5) . ?
N8 C14 1.331(5) . ?
N8 C15 1.464(5) . ?
N8 C16 1.454(5) . ?
C1 C2 1.424(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.351(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.409(5) . ?
C4 C5 1.406(5) . ?
C4 C8 1.407(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.348(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.421(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
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 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
F11 B1 1.373(5) . ?
F12 B1 1.376(6) . ?
F13 B1 1.378(5) . ?
F14 B1 1.349(5) . ?
F21 B2 1.386(6) . ?
F22 B2 1.383(6) . ?
F23 B2 1.389(6) . ?
F24 B2 1.387(6) . ?
F31 B3 1.383(5) . ?
F32 B3 1.381(5) . ?
F33 B3 1.411(6) . ?
F34 B3 1.351(5) . ?
F41 B4 1.388(6) . ?
F42 B4 1.398(6) . ?
F43 B4 1.389(5) . ?
F44 B4 1.400(5) . ?
F51 B5 1.405(6) . ?
F52 B5 1.385(5) . ?
F53 B5 1.375(5) . ?
F54 B5 1.374(6) . ?
Cl61 C61 1.741(6) . ?
Cl62 C61 1.728(7) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
Cl71 C71 1.763(5) . ?
Cl72 C71 1.768(4) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
Cl81 C81 1.776(5) . ?
Cl82 C81 1.764(6) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
Cl91 C91 1.741(6) . ?
Cl92 C91 1.734(6) . ?
C91 H91A 0.9900 . ?
C91 H91B 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
Cu41 Cu41 Cu42 139.44(3) 2_875 . ?
Cu41 Cu41 Cu43 72.11(2) 2_875 . ?
Cu41 Cu41 Cl41 102.72(4) 2_875 2_875 ?
Cu42 Cu41 Cu43 67.33(2) . . ?
Cl41 Cu41 Cu42 117.83(3) 2_875 . ?
Cl41 Cu41 Cu43 174.67(3) 2_875 . ?
N41 Cu41 Cu41 87.88(10) . 2_875 ?
N41 Cu41 Cu42 85.52(10) . . ?
N41 Cu41 Cu43 80.30(9) . . ?
N41 Cu41 Cl41 98.43(10) . 2_875 ?
N41 Cu41 N42 161.42(13) . . ?
N42 Cu41 Cu41 86.35(10) . 2_875 ?
N42 Cu41 Cu42 87.44(10) . . ?
N42 Cu41 Cu43 81.12(9) . . ?
N42 Cu41 Cl41 100.07(9) . 2_875 ?
Cu41 Cu42 Cu43 63.445(19) . . ?
Cl42 Cu42 Cu41 107.62(3) . . ?
Cl42 Cu42 Cu43 44.37(3) . . ?
N43 Cu42 Cu41 84.30(10) . . ?
N43 Cu42 Cu43 103.41(10) . . ?
N43 Cu42 Cl42 104.87(10) . . ?
N46 Cu42 Cu41 81.69(10) . . ?
N46 Cu42 Cu43 103.10(10) . . ?
N46 Cu42 Cl42 114.81(10) . . ?
N46 Cu42 N43 140.25(14) . . ?
Cu41 Cu43 Cu42 49.226(16) . . ?
Cl41 Cu43 Cu41 97.55(3) . . ?
Cl41 Cu43 Cu42 146.74(4) . . ?
Cl41 Cu43 Cl42 161.04(5) . . ?
Cl42 Cu43 Cu41 101.16(4) . . ?
Cl42 Cu43 Cu42 52.12(3) . . ?
Cu43 Cl41 Cu41 87.58(4) . 2_875 ?
Cu43 Cl42 Cu42 83.51(4) . . ?
C41 N41 Cu41 119.3(3) . . ?
C41 N41 C48 119.1(3) . . ?
C48 N41 Cu41 120.9(3) . . ?
C47 N42 Cu41 117.5(3) . . ?
C47 N42 C48 119.3(3) . 2_875 ?
C48 N42 Cu41 122.3(3) 2_875 . ?
C41 N43 Cu42 120.0(3) . . ?
C41 N43 C49 118.8(3) . . ?
C49 N43 Cu42 120.9(3) . . ?
C49 N44 C50 121.7(3) . . ?
C49 N44 C51 123.1(4) . . ?
C50 N44 C51 115.0(4) . . ?
C49 N45 C52 121.5(4) . . ?
C49 N45 C53 123.6(4) . . ?
C52 N45 C53 115.0(3) . . ?
C47 N46 Cu42 122.5(2) . . ?
C54 N46 Cu42 117.3(3) . . ?
C54 N46 C47 119.6(3) . . ?
C54 N47 C55 121.7(4) . . ?
C54 N47 C56 122.7(4) . . ?
C56 N47 C55 115.1(4) . . ?
C54 N48 C57 121.3(4) . . ?
C54 N48 C58 121.2(4) . . ?
C58 N48 C57 116.7(4) . . ?
N41 C41 N43 117.6(3) . . ?
N41 C41 C42 121.2(4) . . ?
N43 C41 C42 121.0(4) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.8(4) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.9(4) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 C45 123.2(4) . 2_875 ?
C48 C44 C43 118.4(4) . . ?
C48 C44 C45 118.4(4) . 2_875 ?
C44 C45 H45 120.1 2_875 . ?
C46 C45 C44 119.8(4) . 2_875 ?
C46 C45 H45 120.1 . . ?
C45 C46 H46 120.1 . . ?
C45 C46 C47 119.8(4) . . ?
C47 C46 H46 120.1 . . ?
N42 C47 N46 116.5(3) . . ?
N42 C47 C46 121.3(4) . . ?
N46 C47 C46 122.1(4) . . ?
N41 C48 N42 116.9(3) . 2_875 ?
N41 C48 C44 121.8(3) . . ?
N42 C48 C44 121.3(3) 2_875 . ?
N44 C49 N43 119.9(4) . . ?
N45 C49 N43 119.0(4) . . ?
N45 C49 N44 121.0(4) . . ?
N44 C50 H50A 109.5 . . ?
N44 C50 H50B 109.5 . . ?
N44 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N44 C51 H51A 109.5 . . ?
N44 C51 H51B 109.5 . . ?
N44 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N45 C52 H52A 109.5 . . ?
N45 C52 H52B 109.5 . . ?
N45 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N45 C53 H53A 109.5 . . ?
N45 C53 H53B 109.5 . . ?
N45 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N46 C54 N47 123.4(4) . . ?
N46 C54 N48 118.4(4) . . ?
N47 C54 N48 118.0(4) . . ?
N47 C55 H55A 109.5 . . ?
N47 C55 H55B 109.5 . . ?
N47 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N47 C56 H56A 109.5 . . ?
N47 C56 H56B 109.5 . . ?
N47 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N48 C57 H57A 109.5 . . ?
N48 C57 H57B 109.5 . . ?
N48 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N48 C58 H58A 109.5 . . ?
N48 C58 H58B 109.5 . . ?
N48 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Cu21 Cu21 Cu22 165.13(4) 2_876 . ?
N21 Cu21 Cu21 89.37(10) 2_876 2_876 ?
N21 Cu21 Cu22 89.86(10) 2_876 . ?
N22 Cu21 Cu21 88.16(10) . 2_876 ?
N22 Cu21 Cu22 90.52(10) . . ?
N22 Cu21 N21 171.79(15) . 2_876 ?
N23 Cu22 Cu21 86.98(10) 2_876 . ?
N23 Cu22 N26 169.61(14) 2_876 . ?
N26 Cu22 Cu21 86.14(10) . . ?
C21 N21 Cu21 119.3(3) . 2_876 ?
C21 N21 C28 119.0(3) . . ?
C28 N21 Cu21 121.6(3) . 2_876 ?
C27 N22 Cu21 118.2(3) . . ?
C27 N22 C28 118.7(3) . . ?
C28 N22 Cu21 122.9(3) . . ?
C21 N23 Cu22 125.3(3) . 2_876 ?
C21 N23 C29 119.9(3) . . ?
C29 N23 Cu22 113.6(3) . 2_876 ?
C29 N24 C30 122.2(3) . . ?
C29 N24 C31 123.1(4) . . ?
C31 N24 C30 114.5(4) . . ?
C29 N25 C32 122.6(4) . . ?
C29 N25 C33 121.7(3) . . ?
C33 N25 C32 115.8(3) . . ?
C27 N26 Cu22 125.4(3) . . ?
C27 N26 C34 118.7(3) . . ?
C34 N26 Cu22 114.1(2) . . ?
C34 N27 C35 123.4(3) . . ?
C34 N27 C36 121.6(3) . . ?
C35 N27 C36 114.8(3) . . ?
C34 N28 C37 123.3(4) . . ?
C34 N28 C38 121.5(3) . . ?
C37 N28 C38 115.1(3) . . ?
N21 C21 N23 117.7(3) . . ?
N21 C21 C22 121.3(4) . . ?
N23 C21 C22 121.0(3) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.5(4) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.1(4) . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 123.2(4) . . ?
C28 C24 C23 118.5(4) . . ?
C28 C24 C25 118.3(4) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0(4) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.9(4) . . ?
C27 C26 H26 120.1 . . ?
N22 C27 N26 118.2(3) . . ?
N22 C27 C26 121.2(3) . . ?
N26 C27 C26 120.6(3) . . ?
N21 C28 N22 116.8(3) . . ?
N21 C28 C24 121.4(3) . . ?
N22 C28 C24 121.8(3) . . ?
N24 C29 N23 121.3(4) . . ?
N24 C29 N25 121.2(4) . . ?
N25 C29 N23 117.3(4) . . ?
N24 C30 H30A 109.5 . . ?
N24 C30 H30B 109.5 . . ?
N24 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N24 C31 H31A 109.5 . . ?
N24 C31 H31B 109.5 . . ?
N24 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N25 C32 H32A 109.5 . . ?
N25 C32 H32B 109.5 . . ?
N25 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N25 C33 H33A 109.5 . . ?
N25 C33 H33B 109.5 . . ?
N25 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N27 C34 N26 120.8(3) . . ?
N27 C34 N28 121.0(4) . . ?
N28 C34 N26 118.0(4) . . ?
N27 C35 H35A 109.5 . . ?
N27 C35 H35B 109.5 . . ?
N27 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N27 C36 H36A 109.5 . . ?
N27 C36 H36B 109.5 . . ?
N27 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N28 C37 H37A 109.5 . . ?
N28 C37 H37B 109.5 . . ?
N28 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N28 C38 H38A 109.5 . . ?
N28 C38 H38B 109.5 . . ?
N28 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Cu1 Cu1 Cu2 168.69(4) 2_765 . ?
N1 Cu1 Cu1 89.18(10) 2_765 2_765 ?
N1 Cu1 Cu2 90.43(10) 2_765 . ?
N2 Cu1 Cu1 88.46(10) . 2_765 ?
N2 Cu1 Cu2 90.69(10) . . ?
N2 Cu1 N1 173.44(14) . 2_765 ?
N3 Cu2 Cu1 86.44(10) 2_765 . ?
N6 Cu2 Cu1 86.17(10) . . ?
N6 Cu2 N3 170.52(14) . 2_765 ?
C1 N1 Cu1 119.1(2) . 2_765 ?
C1 N1 C8 119.2(3) . . ?
C8 N1 Cu1 121.4(2) . 2_765 ?
C7 N2 Cu1 118.6(3) . . ?
C7 N2 C8 118.6(3) . . ?
C8 N2 Cu1 122.8(2) . . ?
C1 N3 Cu2 125.7(3) . 2_765 ?
C1 N3 C9 119.6(3) . . ?
C9 N3 Cu2 112.4(2) . 2_765 ?
C9 N4 C10 122.2(3) . . ?
C9 N4 C11 122.8(4) . . ?
C10 N4 C11 114.7(3) . . ?
C9 N5 C12 120.8(3) . . ?
C9 N5 C13 122.4(4) . . ?
C12 N5 C13 116.4(3) . . ?
C7 N6 Cu2 124.6(3) . . ?
C14 N6 Cu2 116.5(3) . . ?
C14 N6 C7 117.9(3) . . ?
C14 N7 C17 120.7(3) . . ?
C14 N7 C18 123.7(4) . . ?
C17 N7 C18 115.4(3) . . ?
C14 N8 C15 121.5(3) . . ?
C14 N8 C16 123.8(3) . . ?
C16 N8 C15 114.6(3) . . ?
N1 C1 N3 117.8(3) . . ?
N1 C1 C2 121.4(3) . . ?
N3 C1 C2 120.7(3) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 123.6(3) . . ?
C5 C4 C8 118.1(4) . . ?
C8 C4 C3 118.2(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.5(3) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C7 119.3(4) . . ?
C7 C6 H6 120.4 . . ?
N2 C7 N6 118.1(3) . . ?
N2 C7 C6 121.6(4) . . ?
N6 C7 C6 120.2(3) . . ?
N1 C8 C4 121.1(3) . . ?
N2 C8 N1 117.3(3) . . ?
N2 C8 C4 121.6(3) . . ?
N4 C9 N3 121.9(4) . . ?
N4 C9 N5 120.5(4) . . ?
N5 C9 N3 117.4(4) . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 H12A 109.5 . . ?
N5 C12 H12B 109.5 . . ?
N5 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N5 C13 H13A 109.5 . . ?
N5 C13 H13B 109.5 . . ?
N5 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N7 C14 N6 118.9(3) . . ?
N8 C14 N6 120.5(3) . . ?
N8 C14 N7 120.4(4) . . ?
N8 C15 H15A 109.5 . . ?
N8 C15 H15B 109.5 . . ?
N8 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N8 C16 H16A 109.5 . . ?
N8 C16 H16B 109.5 . . ?
N8 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N7 C17 H17A 109.5 . . ?
N7 C17 H17B 109.5 . . ?
N7 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N7 C18 H18A 109.5 . . ?
N7 C18 H18B 109.5 . . ?
N7 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
F11 B1 F12 107.8(4) . . ?
F11 B1 F13 111.8(3) . . ?
F12 B1 F13 107.7(4) . . ?
F14 B1 F11 111.1(4) . . ?
F14 B1 F12 109.5(5) . . ?
F14 B1 F13 108.9(4) . . ?
F21 B2 F23 109.5(4) . . ?
F21 B2 F24 109.1(4) . . ?
F22 B2 F21 110.3(4) . . ?
F22 B2 F23 109.6(4) . . ?
F22 B2 F24 109.8(4) . . ?
F24 B2 F23 108.5(4) . . ?
F31 B3 F33 106.7(4) . . ?
F32 B3 F31 109.7(4) . . ?
F32 B3 F33 107.2(4) . . ?
F34 B3 F31 111.7(4) . . ?
F34 B3 F32 113.4(4) . . ?
F34 B3 F33 107.8(4) . . ?
F41 B4 F42 109.4(4) . . ?
F41 B4 F43 110.2(4) . . ?
F41 B4 F44 110.1(4) . . ?
F42 B4 F44 108.5(4) . . ?
F43 B4 F42 109.7(4) . . ?
F43 B4 F44 108.9(4) . . ?
F52 B5 F51 109.0(4) . . ?
F53 B5 F51 107.2(4) . . ?
F53 B5 F52 110.8(4) . . ?
F54 B5 F51 109.8(4) . . ?
F54 B5 F52 110.8(4) . . ?
F54 B5 F53 109.1(4) . . ?
Cl61 C61 H61A 109.5 . . ?
Cl61 C61 H61B 109.5 . . ?
Cl62 C61 Cl61 110.6(4) . . ?
Cl62 C61 H61A 109.5 . . ?
Cl62 C61 H61B 109.5 . . ?
H61A C61 H61B 108.1 . . ?
Cl71 C71 Cl72 112.2(3) . . ?
Cl71 C71 H71A 109.2 . . ?
Cl71 C71 H71B 109.2 . . ?
Cl72 C71 H71A 109.2 . . ?
Cl72 C71 H71B 109.2 . . ?
H71A C71 H71B 107.9 . . ?
Cl81 C81 H81A 109.4 . . ?
Cl81 C81 H81B 109.4 . . ?
Cl82 C81 Cl81 111.2(3) . . ?
Cl82 C81 H81A 109.4 . . ?
Cl82 C81 H81B 109.4 . . ?
H81A C81 H81B 108.0 . . ?
Cl91 C91 H91A 109.4 . . ?
Cl91 C91 H91B 109.4 . . ?
Cl92 C91 Cl91 111.1(3) . . ?
Cl92 C91 H91A 109.4 . . ?
Cl92 C91 H91B 109.4 . . ?
H91A C91 H91B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu41 N41 C41 N43 14.5(5) . . . . ?
Cu41 N41 C41 C42 -170.8(3) . . . . ?
Cu41 N41 C48 N42 -10.5(5) . . . 2_875 ?
Cu41 N41 C48 C44 170.9(3) . . . . ?
Cu41 N42 C47 N46 -13.8(4) . . . . ?
Cu41 N42 C47 C46 169.1(3) . . . . ?
Cu42 N43 C41 N41 18.6(5) . . . . ?
Cu42 N43 C41 C42 -156.2(3) . . . . ?
Cu42 N43 C49 N44 -118.8(4) . . . . ?
Cu42 N43 C49 N45 57.9(5) . . . . ?
Cu42 N46 C47 N42 -20.9(5) . . . . ?
Cu42 N46 C47 C46 156.2(3) . . . . ?
Cu42 N46 C54 N47 134.0(4) . . . . ?
Cu42 N46 C54 N48 -41.7(5) . . . . ?
N41 C41 C42 C43 -0.7(6) . . . . ?
N43 C41 C42 C43 173.9(4) . . . . ?
C41 N41 C48 N42 179.2(3) . . . 2_875 ?
C41 N41 C48 C44 0.6(5) . . . . ?
C41 N43 C49 N44 55.3(5) . . . . ?
C41 N43 C49 N45 -128.0(4) . . . . ?
C41 C42 C43 C44 1.4(6) . . . . ?
C42 C43 C44 C45 179.5(4) . . . 2_875 ?
C42 C43 C44 C48 -1.1(6) . . . . ?
C43 C44 C48 N41 0.1(6) . . . . ?
C43 C44 C48 N42 -178.4(4) . . . 2_875 ?
C44 C45 C46 C47 2.2(6) 2_875 . . . ?
C45 C44 C48 N41 179.6(4) 2_875 . . . ?
C45 C44 C48 N42 1.1(6) 2_875 . . 2_875 ?
C45 C46 C47 N42 -1.5(6) . . . . ?
C45 C46 C47 N46 -178.4(4) . . . . ?
C47 N46 C54 N47 -37.4(6) . . . . ?
C47 N46 C54 N48 146.8(4) . . . . ?
C48 N41 C41 N43 -175.1(3) . . . . ?
C48 N41 C41 C42 -0.3(5) . . . . ?
C48 N42 C47 N46 176.6(3) 2_875 . . . ?
C48 N42 C47 C46 -0.5(5) 2_875 . . . ?
C49 N43 C41 N41 -155.7(4) . . . . ?
C49 N43 C41 C42 29.6(5) . . . . ?
C50 N44 C49 N43 21.8(6) . . . . ?
C50 N44 C49 N45 -154.8(4) . . . . ?
C51 N44 C49 N43 -153.2(4) . . . . ?
C51 N44 C49 N45 30.2(6) . . . . ?
C52 N45 C49 N43 30.6(6) . . . . ?
C52 N45 C49 N44 -152.7(4) . . . . ?
C53 N45 C49 N43 -148.7(4) . . . . ?
C53 N45 C49 N44 27.9(6) . . . . ?
C54 N46 C47 N42 150.1(4) . . . . ?
C54 N46 C47 C46 -32.8(6) . . . . ?
C55 N47 C54 N46 149.6(4) . . . . ?
C55 N47 C54 N48 -34.6(6) . . . . ?
C56 N47 C54 N46 -21.8(6) . . . . ?
C56 N47 C54 N48 154.0(4) . . . . ?
C57 N48 C54 N46 138.6(4) . . . . ?
C57 N48 C54 N47 -37.4(6) . . . . ?
C58 N48 C54 N46 -30.5(6) . . . . ?
C58 N48 C54 N47 153.5(4) . . . . ?
Cu21 Cu22 N26 C27 10.9(3) . . . . ?
Cu21 Cu22 N26 C34 -153.2(3) . . . . ?
Cu21 N21 C21 N23 -1.0(5) 2_876 . . . ?
Cu21 N21 C21 C22 -179.1(3) 2_876 . . . ?
Cu21 N21 C28 N22 3.3(5) 2_876 . . . ?
Cu21 N21 C28 C24 -177.1(3) 2_876 . . . ?
Cu21 N22 C27 N26 -5.2(5) . . . . ?
Cu21 N22 C27 C26 177.9(3) . . . . ?
Cu21 N22 C28 N21 6.3(5) . . . . ?
Cu21 N22 C28 C24 -173.3(3) . . . . ?
Cu22 N23 C21 N21 -7.5(5) 2_876 . . . ?
Cu22 N23 C21 C22 170.6(3) 2_876 . . . ?
Cu22 N23 C29 N24 117.9(4) 2_876 . . . ?
Cu22 N23 C29 N25 -56.9(4) 2_876 . . . ?
Cu22 N26 C27 N22 -6.2(5) . . . . ?
Cu22 N26 C27 C26 170.7(3) . . . . ?
Cu22 N26 C34 N27 117.8(3) . . . . ?
Cu22 N26 C34 N28 -57.7(4) . . . . ?
N21 C21 C22 C23 -3.3(6) . . . . ?
N23 Cu22 N26 C27 59.6(10) 2_876 . . . ?
N23 Cu22 N26 C34 -104.5(8) 2_876 . . . ?
N23 C21 C22 C23 178.7(4) . . . . ?
C21 N21 C28 N22 -176.0(4) . . . . ?
C21 N21 C28 C24 3.7(6) . . . . ?
C21 N23 C29 N24 -50.0(6) . . . . ?
C21 N23 C29 N25 135.2(4) . . . . ?
C21 C22 C23 C24 2.6(6) . . . . ?
C22 C23 C24 C25 -180.0(4) . . . . ?
C22 C23 C24 C28 1.1(6) . . . . ?
C23 C24 C25 C26 -177.5(4) . . . . ?
C23 C24 C28 N21 -4.3(6) . . . . ?
C23 C24 C28 N22 175.3(4) . . . . ?
C24 C25 C26 C27 2.7(6) . . . . ?
C25 C24 C28 N21 176.7(4) . . . . ?
C25 C24 C28 N22 -3.7(6) . . . . ?
C25 C26 C27 N22 -5.0(6) . . . . ?
C25 C26 C27 N26 178.2(4) . . . . ?
C27 N22 C28 N21 -178.8(3) . . . . ?
C27 N22 C28 C24 1.6(6) . . . . ?
C27 N26 C34 N27 -47.5(5) . . . . ?
C27 N26 C34 N28 137.0(4) . . . . ?
C28 N21 C21 N23 178.2(4) . . . . ?
C28 N21 C21 C22 0.2(6) . . . . ?
C28 N22 C27 N26 179.7(3) . . . . ?
C28 N22 C27 C26 2.7(6) . . . . ?
C28 C24 C25 C26 1.4(6) . . . . ?
C29 N23 C21 N21 158.8(4) . . . . ?
C29 N23 C21 C22 -23.1(6) . . . . ?
C30 N24 C29 N23 155.2(4) . . . . ?
C30 N24 C29 N25 -30.2(6) . . . . ?
C31 N24 C29 N23 -20.7(6) . . . . ?
C31 N24 C29 N25 153.9(4) . . . . ?
C32 N25 C29 N23 144.8(4) . . . . ?
C32 N25 C29 N24 -30.0(6) . . . . ?
C33 N25 C29 N23 -33.7(5) . . . . ?
C33 N25 C29 N24 151.5(4) . . . . ?
C34 N26 C27 N22 157.2(4) . . . . ?
C34 N26 C27 C26 -25.9(6) . . . . ?
C35 N27 C34 N26 152.1(4) . . . . ?
C35 N27 C34 N28 -32.6(6) . . . . ?
C36 N27 C34 N26 -21.9(5) . . . . ?
C36 N27 C34 N28 153.4(4) . . . . ?
C37 N28 C34 N26 149.0(4) . . . . ?
C37 N28 C34 N27 -26.5(6) . . . . ?
C38 N28 C34 N26 -27.1(5) . . . . ?
C38 N28 C34 N27 157.4(4) . . . . ?
Cu1 Cu2 N6 C7 14.0(3) . . . . ?
Cu1 Cu2 N6 C14 -154.4(3) . . . . ?
Cu1 N1 C1 N3 -7.5(5) 2_765 . . . ?
Cu1 N1 C1 C2 175.7(3) 2_765 . . . ?
Cu1 N1 C8 N2 8.9(5) 2_765 . . . ?
Cu1 N1 C8 C4 -170.2(3) 2_765 . . . ?
Cu1 N2 C7 N6 3.6(5) . . . . ?
Cu1 N2 C7 C6 -172.8(3) . . . . ?
Cu1 N2 C8 N1 -1.5(5) . . . . ?
Cu1 N2 C8 C4 177.6(3) . . . . ?
Cu2 N3 C1 N1 2.7(5) 2_765 . . . ?
Cu2 N3 C1 C2 179.5(3) 2_765 . . . ?
Cu2 N3 C9 N4 112.5(3) 2_765 . . . ?
Cu2 N3 C9 N5 -63.6(4) 2_765 . . . ?
Cu2 N6 C7 N2 -14.2(5) . . . . ?
Cu2 N6 C7 C6 162.3(3) . . . . ?
Cu2 N6 C14 N7 -58.0(4) . . . . ?
Cu2 N6 C14 N8 117.1(3) . . . . ?
N1 C1 C2 C3 -5.6(6) . . . . ?
N3 C1 C2 C3 177.7(4) . . . . ?
C1 N1 C8 N2 -176.7(3) . . . . ?
C1 N1 C8 C4 4.2(5) . . . . ?
C1 N3 C9 N4 -50.8(5) . . . . ?
C1 N3 C9 N5 133.1(4) . . . . ?
C1 C2 C3 C4 4.7(6) . . . . ?
C2 C3 C4 C5 -178.7(4) . . . . ?
C2 C3 C4 C8 0.5(6) . . . . ?
C3 C4 C5 C6 -175.7(4) . . . . ?
C3 C4 C8 N1 -5.1(6) . . . . ?
C3 C4 C8 N2 175.9(3) . . . . ?
C4 C5 C6 C7 -0.6(6) . . . . ?
C5 C4 C8 N1 174.1(3) . . . . ?
C5 C4 C8 N2 -5.0(6) . . . . ?
C5 C6 C7 N2 -4.7(6) . . . . ?
C5 C6 C7 N6 179.0(4) . . . . ?
C7 N2 C8 N1 -179.1(3) . . . . ?
C7 N2 C8 C4 0.0(5) . . . . ?
C7 N6 C14 N7 132.8(4) . . . . ?
C7 N6 C14 N8 -52.1(5) . . . . ?
C8 N1 C1 N3 177.9(3) . . . . ?
C8 N1 C1 C2 1.1(5) . . . . ?
C8 N2 C7 N6 -178.7(3) . . . . ?
C8 N2 C7 C6 4.9(6) . . . . ?
C8 C4 C5 C6 5.2(6) . . . . ?
C9 N3 C1 N1 163.6(3) . . . . ?
C9 N3 C1 C2 -19.6(5) . . . . ?
C10 N4 C9 N3 -18.7(6) . . . . ?
C10 N4 C9 N5 157.3(4) . . . . ?
C11 N4 C9 N3 154.8(4) . . . . ?
C11 N4 C9 N5 -29.2(6) . . . . ?
C12 N5 C9 N3 -29.4(5) . . . . ?
C12 N5 C9 N4 154.5(4) . . . . ?
C13 N5 C9 N3 143.0(4) . . . . ?
C13 N5 C9 N4 -33.1(6) . . . . ?
C14 N6 C7 N2 154.0(3) . . . . ?
C14 N6 C7 C6 -29.5(5) . . . . ?
C15 N8 C14 N6 -23.0(6) . . . . ?
C15 N8 C14 N7 152.0(4) . . . . ?
C16 N8 C14 N6 153.6(4) . . . . ?
C16 N8 C14 N7 -31.4(6) . . . . ?
C17 N7 C14 N6 -28.1(5) . . . . ?
C17 N7 C14 N8 156.8(4) . . . . ?
C18 N7 C14 N6 146.7(4) . . . . ?
C18 N7 C14 N8 -28.4(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.133
_oxdiff_exptl_absorpt_empirical_full_min 0.920
_cell_oxdiff_length_a            12.7803(3)
_cell_oxdiff_length_b            15.1583(4)
_cell_oxdiff_length_c            23.8968(6)
_cell_oxdiff_angle_alpha         100.103(2)
_cell_oxdiff_angle_beta          100.290(2)
_cell_oxdiff_angle_gamma         91.496(2)
_cell_oxdiff_volume              4476.5(2)
_cell_oxdiff_measurement_reflns_used 29243
_diffrn_measurement_specimen_support 'polyimid foil'



####################################################################### 
# 
# 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_hi_ck3
_database_code_depnum_ccdc_archive 'CCDC 1498072'
_audit_update_record             
;
2016-09-23 deposited with the CCDC.
2016-09-26 downloaded from the CCDC.
;
_audit_creation_date             2016-02-08

_audit_block_code                hi_ck3
_audit_block_refno               2645
_audit_block_usercomment         'ck441 yellow irregular'


_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C36 H56 Cl4 Cu6 N16, 2(B F4)'
_chemical_formula_sum            'C36 H56 B2 Cl4 Cu6 F8 N16'
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_chemical_formula_weight         1409.62
_chemical_melting_point          ?
_exptl_crystal_description       irregular
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      120(1)
_chemical_oxdiff_formula         'C36 H56 B2 Cl4 Cu6 F8 N16'
_chemical_oxdiff_usercomment     'ck441 yellow irregular'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_h-m   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration .

_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.36083(19)
_cell_length_b                   10.8067(2)
_cell_length_c                   13.0128(2)
_cell_angle_alpha                88.2314(16)
_cell_angle_beta                 81.4762(16)
_cell_angle_gamma                82.3836(17)
_cell_volume                     1290.26(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    42929
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      70.6550
_cell_measurement_theta_min      4.1250
_shelx_estimated_absorpt_T_max   0.621
_shelx_estimated_absorpt_T_min   0.621
_exptl_absorpt_coefficient_mu    5.262
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41p (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             708
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 6 1 0.0179
-6 0 0 0.0189
1 -7 0 0.0311
1 3 -7 0.0392
0 7 0 0.0134
-3 2 -7 0.0333
-4 -5 3 0.0274
2 -6 3 0.0333
0 -5 6 0.0219
6 0 0 0.0432
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.047
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.9996 6.0006 1.0008 0.9844 -0.0917 0.4038
-5.9999 0.0007 0.0000 0.3188 0.3636 0.8832
0.9996 -7.0005 -0.0009 -1.0318 0.1429 -0.0264
1.0002 3.0007 -6.9996 0.4637 0.5460 -0.6588
0.0004 7.0004 0.0009 0.9787 -0.2035 -0.1208
-2.9997 2.0012 -6.9997 0.5364 0.8175 -0.0527
-4.0002 -5.0001 2.9993 -0.5283 0.0905 0.8722
1.9996 -6.0009 2.9992 -0.9869 -0.2441 0.0062
-0.0004 -5.0009 5.9993 -0.7825 -0.4493 0.4804
5.9999 -0.0007 -0.0000 -0.3188 -0.3636 -0.8832

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0112
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            79658
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.825
_diffrn_reflns_theta_min         3.435
_diffrn_ambient_environment      perfluoro
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  69.00   1.00    2.00    --    0.00  57.00-150.00   90
  2  ω    -21.00  69.00   1.00    2.00    --    0.00  57.00 -60.00   90
  3  ω    -72.00  26.00   1.00    2.00    --    0.00 -38.00-120.00   98
  4  ω    -70.00  30.00   1.00    2.00    --    0.00 -77.00-180.00  100
  5  ω    -30.00  70.00   1.00    2.00    --    0.00  77.00 -60.00  100
  6  ω    -34.00  11.00   1.00    2.00    --   14.00 110.00  30.07   45
  7  ω    -40.00 -13.00   1.00    6.00    --   30.00 145.00 124.44   27
  8  ω     -8.00  19.00   1.00    6.00    --   34.00 100.00  82.36   27
  9  ω     -1.00  26.00   1.00    6.00    --   38.00  94.00 -33.62   27
 10  ω      6.00  34.00   1.00    6.00    --   42.00  87.00-156.44   28
 11  ω      5.00  32.00   1.00    6.00    --   42.00  90.00  -2.10   27
 12  ω     14.00  46.00   1.00    6.00    --   46.00  81.00 -38.79   32
 13  ω     14.00  46.00   1.00    6.00    --   46.00  81.00-127.57   32
 14  ω     12.00  38.00   1.00    6.00    --   46.00  84.00 117.75   26
 15  ω     18.00  46.00   1.00    6.00    --   50.00  80.00 -26.87   28
 16  ω     19.00  49.00   1.00    6.00    --   50.00  78.00 153.24   30
 17  ω     24.00 124.00   1.00    6.00    --   54.00  77.00 -90.00  100
 18  ω     24.00 124.00   1.00    6.00    --   54.00  77.00 120.00  100
 19  ω      1.00  96.00   1.00    6.00    --   54.00 -99.00   0.00   95
 20  ω     24.00 124.00   1.00    6.00    --   54.00  77.00-120.00  100
 21  ω     24.00 124.00   1.00    6.00    --   54.00  77.00 -60.00  100
 22  ω     24.00 124.00   1.00    6.00    --   54.00  77.00  60.00  100
 23  ω     24.00 124.00   1.00    6.00    --   54.00  77.00 144.00  100
 24  ω     24.00 124.00   1.00    6.00    --   54.00  77.00-150.00  100
 25  ω    -15.00  75.00   1.00    6.00    --   54.00 -57.00-150.00   90
 26  ω     24.00 124.00   1.00    6.00    --   54.00  77.00  30.00  100
 27  ω      1.00  96.00   1.00    6.00    --   54.00 -99.00-180.00   95
 28  ω     24.00 124.00   1.00    6.00    --   54.00  77.00  90.00  100
 29  ω     24.00 124.00   1.00    6.00    --   54.00  77.00-180.00  100
 30  ω     24.00 124.00   1.00    6.00    --   54.00  77.00 -30.00  100
 31  ω    -15.00  75.00   1.00    6.00    --   54.00 -57.00  60.00   90
 32  ω     30.00 127.00   1.00    6.00    --   58.00  73.00  33.76   97
 33  ω     35.00 129.00   1.00    6.00    --   58.00  46.00-117.47   94
 34  ω     35.00 135.00   1.00    6.00    --   62.00  33.00 -49.48  100
 35  ω     32.00 132.00   1.00    6.00    --   62.00  77.00 166.28  100
 36  ω     32.00 132.00   1.00    6.00    --   62.00  77.00  25.09  100
 37  ω     45.00 134.00   1.00    6.00    --   66.00  60.00  13.56   89
 38  ω     45.00 135.00   1.00    6.00    --   66.00  58.00 116.05   90
 39  ω     46.00 138.00   1.00    6.00    --   70.00  67.00-172.18   92
 40  ω     49.00 140.00   1.00    6.00    --   70.00  52.00-177.12   91
 41  ω     41.00 140.00   1.00    6.00    --   70.00  76.00 -57.55   99
 42  ω     49.00 139.00   1.00    6.00    --   70.00  54.00  96.85   90
 43  ω     49.00 139.00   1.00    6.00    --   70.00  57.00 -92.95   90
 44  ω     52.00 142.00   1.00    6.00    --   74.00  62.00 -11.26   90
 45  ω     51.00 141.00   1.00    6.00    --   74.00  64.00  32.43   90
 46  ω     55.00 149.00   1.00    6.00    --   78.00  48.00  77.75   94
 47  ω     61.00 152.00   1.00   16.00    --   82.00  52.00  55.93   91
 48  ω     54.00 151.00   1.00   16.00    --   82.00  73.00 125.03   97
 49  ω     56.00 156.00   1.00   16.00    --   86.00  77.00  51.79  100
 50  ω     56.00 156.00   1.00   16.00    --   86.00  77.00 -65.73  100
 51  ω     66.00 163.00   1.00   16.00    --   94.00  73.00 150.36   97
 52  ω     36.00 116.00   1.00   16.00    --  108.00-111.00-120.00   80
 53  ω     36.00 116.00   1.00   16.00    --  108.00-111.00   0.00   80
 54  ω     78.00 178.00   1.00   16.00    --  108.00  77.00   0.00  100
 55  ω     78.00 178.00   1.00   16.00    --  108.00  77.00-120.00  100
 56  ω     84.00 176.00   1.00   16.00    --  108.00  67.00 -97.43   92
 57  ω     78.00 178.00   1.00   16.00    --  108.00  77.00 -30.00  100
 58  ω     78.00 178.00   1.00   16.00    --  108.00  77.00 144.00  100
 59  ω     82.00 178.00   1.00   16.00    --  108.00  38.00  60.00   96
 60  ω     78.00 178.00   1.00   16.00    --  108.00  77.00  60.00  100
 61  ω     82.00 178.00   1.00   16.00    --  108.00  38.00   0.00   96
 62  ω     86.00 178.00   1.00   16.00    --  108.00  50.00 -90.00   92
 63  ω     85.00 175.00   1.00   16.00    --  108.00  64.00 -90.00   90
 64  ω     85.00 175.00   1.00   16.00    --  108.00  64.00-150.00   90
 65  ω     86.00 178.00   1.00   16.00    --  108.00  50.00-180.00   92
 66  ω     82.00 178.00   1.00   16.00    --  108.00  38.00  30.00   96
 67  ω     85.00 175.00   1.00   16.00    --  108.00  64.00  60.00   90
 68  ω     85.00 175.00   1.00   16.00    --  108.00  64.00 -60.00   90
 69  ω     36.00 146.00   1.00   16.00    --  108.00 -92.00 120.00  110
 70  ω     78.00 178.00   1.00   16.00    --  108.00  77.00 -60.00  100
 71  ω     82.00 178.00   1.00   16.00    --  108.00  38.00 -90.00   96
 72  ω     85.00 175.00   1.00   16.00    --  108.00  64.00 120.00   90
 73  ω     85.00 175.00   1.00   16.00    --  108.00  64.00   0.00   90
 74  ω     78.00 137.00   1.00   16.00    --  108.00  77.00-180.00   59
 75  ω     78.00 178.00   1.00   16.00    --  108.00  77.00 120.00  100
 76  ω     82.00 178.00   1.00   16.00    --  108.00  38.00-120.00   96
 77  ω     85.00 175.00   1.00   16.00    --  108.00  64.00 -30.00   90
 78  ω     36.00 116.00   1.00   16.00    --  108.00-111.00  90.00   80
 79  ω     78.00 178.00   1.00   16.00    --  108.00  77.00  90.00  100
 80  ω     78.00 178.00   1.00   16.00    --  108.00  77.00 150.00  100
 81  ω     85.00 175.00   1.00   16.00    --  108.00  64.00-120.00   90
 82  ω     78.00 178.00   1.00   16.00    --  108.00  77.00  30.00  100
 83  ω     78.00 178.00   1.00   16.00    --  108.00  77.00-150.00  100
 84  ω    100.00 178.00   1.00   16.00    --  108.00 111.00 -60.00   78
 85  ω     85.00 175.00   1.00   16.00    --  108.00  64.00-180.00   90
 86  ω     78.00 178.00   1.00   16.00    --  108.00  77.00 -90.00  100
 87  ω     85.00 175.00   1.00   16.00    --  108.00  64.00  90.00   90
 88  ω     38.00 138.00   1.00   16.00    --  108.00 -77.00 -90.00  100
 89  φ      0.00 120.00   1.00    2.00   0.00   0.00 -60.00    --   120
 90  φ    120.00 240.00   1.00    2.00   0.00   0.00 -40.00    --   120
 91  φ    120.00 240.00   1.00    2.00   0.00   0.00  40.00    --   120
 92  φ      0.00 120.00   1.00    2.00   0.00   0.00  60.00    --   120
 93  φ      0.00 120.00   1.00    2.00   0.00   0.00 -40.00    --   120
 94  φ      0.00 120.00   1.00    2.00   0.00   0.00  40.00    --   120
 95  φ    240.00 360.00   1.00    6.00  54.00  54.00 -40.00    --   120
 96  φ    120.00 240.00   1.00    6.00  54.00  54.00  40.00    --   120
 97  φ    120.00 240.00   1.00    6.00  54.00  54.00 -40.00    --   120
 98  φ    120.00 240.00   1.00    6.00  54.00  54.00 -60.00    --   120
 99  ω     24.00 124.00   1.00    6.00    --   54.00  77.00-150.00  100
100  ω     24.00 124.00   1.00    6.00    --   54.00  77.00-180.00  100
101  φ      0.00 120.00   1.00    6.00  54.00  54.00 -40.00    --   120
102  ω     24.00 124.00   1.00    6.00    --   54.00  77.00 144.00  100
103  ω     24.00 124.00   1.00    6.00    --   54.00  77.00   0.00  100
104  ω     24.00 124.00   1.00    6.00    --   54.00  77.00 -90.00  100
105  ω     24.00 124.00   1.00    6.00    --   54.00  77.00 144.00  100
106  ω    -16.00  84.00   1.00    6.00    --   54.00 -77.00-150.00  100
107  ω    -16.00  84.00   1.00    6.00    --   54.00 -77.00  18.00  100
108  ω     24.00 124.00   1.00    6.00    --   54.00  77.00  30.00  100
109  φ    120.00 240.00   1.00    6.00  54.00  54.00  60.00    --   120
110  ω     24.00 124.00   1.00    6.00    --   54.00  77.00 -60.00  100
111  φ      0.00 120.00   1.00    6.00  54.00  54.00 -60.00    --   120
112  ω     24.00 124.00   1.00    6.00    --   54.00  77.00-120.00  100
113  φ    240.00 360.00   1.00    6.00  54.00  54.00 -60.00    --   120
114  ω     24.00 124.00   1.00    6.00    --   54.00  77.00 -30.00  100
115  ω     24.00 124.00   1.00    6.00    --   54.00  77.00 120.00  100
116  ω    -16.00  84.00   1.00    6.00    --   54.00 -77.00  18.00  100
117  φ    240.00 360.00   1.00    6.00  54.00  54.00  40.00    --   120
118  φ      0.00 120.00   1.00    6.00  54.00  54.00  60.00    --   120
119  ω     24.00 124.00   1.00    6.00    --   54.00  77.00  90.00  100
120  φ      0.00 120.00   1.00    6.00  54.00  54.00  40.00    --   120
121  ω     24.00 124.00   1.00    6.00    --   54.00  77.00 150.00  100
122  ω    -16.00  84.00   1.00    6.00    --   54.00 -77.00-180.00  100
123  ω     24.00 124.00   1.00    6.00    --   54.00  77.00  60.00  100
124  φ    240.00 360.00   1.00    6.00  54.00  54.00  60.00    --   120
125  ω     38.00 138.00   1.00   16.00    --  108.00 -77.00  18.00  100
126  ω     78.00 178.00   1.00   16.00    --  108.00  77.00 144.00  100
127  ω     36.00 146.00   1.00   16.00    --  108.00 -92.00 150.00  110
128  ω     36.00 146.00   1.00   16.00    --  108.00 -92.00  90.00  110
129  ω     36.00 146.00   1.00   16.00    --  108.00 -92.00  60.00  110
130  ω     36.00 146.00   1.00   16.00    --  108.00 -92.00  30.00  110
131  ω     36.00 146.00   1.00   16.00    --  108.00 -92.00 -30.00  110
132  ω     36.00 146.00   1.00   16.00    --  108.00 -92.00 -60.00  110
133  ω     36.00 146.00   1.00   16.00    --  108.00 -92.00 -90.00  110
134  ω     36.00 146.00   1.00   16.00    --  108.00 -92.00-120.00  110
135  ω     36.00 146.00   1.00   16.00    --  108.00 -92.00-150.00  110
136  ω     36.00 146.00   1.00   16.00    --  108.00 -92.00-180.00  110
137  φ    240.00 360.00   1.00   16.00 108.00 108.00  60.00    --   120
138  φ    240.00 360.00   1.00   16.00 108.00 108.00 -60.00    --   120
139  φ    240.00 360.00   1.00   16.00 108.00 108.00  40.00    --   120
140  φ    240.00 360.00   1.00   16.00 108.00 108.00 -40.00    --   120
141  φ    120.00 240.00   1.00   16.00 108.00 108.00  60.00    --   120
142  ω     36.00 146.00   1.00   16.00    --  108.00 -92.00   0.00  110
143  φ    120.00 240.00   1.00   16.00 108.00 108.00 -60.00    --   120
144  φ    120.00 240.00   1.00   16.00 108.00 108.00  40.00    --   120
145  φ    120.00 240.00   1.00   16.00 108.00 108.00 -40.00    --   120
146  ω     36.00 146.00   1.00   16.00    --  108.00 -92.00 120.00  110
147  φ      0.00 120.00   1.00   16.00 108.00 108.00  60.00    --   120
148  φ      0.00 120.00   1.00   16.00 108.00 108.00 -60.00    --   120
149  φ      0.00 120.00   1.00   16.00 108.00 108.00  40.00    --   120
150  ω     78.00 178.00   1.00   16.00    --  108.00  77.00 144.00  100
151  φ      0.00 120.00   1.00   16.00 108.00 108.00 -40.00    --   120
152  ω     78.00 139.00   1.00   16.00    --  108.00  77.00-180.00   61
153  ω     38.00 138.00   1.00   16.00    --  108.00 -77.00  18.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0531195000
_diffrn_orient_matrix_UB_12      0.1398077000
_diffrn_orient_matrix_UB_13      -0.0139015000
_diffrn_orient_matrix_UB_21      -0.0606126000
_diffrn_orient_matrix_UB_22      -0.0290561000
_diffrn_orient_matrix_UB_23      -0.0991198000
_diffrn_orient_matrix_UB_31      -0.1472072000
_diffrn_orient_matrix_UB_32      -0.0172572000
_diffrn_orient_matrix_UB_33      0.0656854000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4719
_reflns_number_total             4945
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.38.41p (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41p (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41p (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
'encif (Wadepohl, 2009-15); encifer 1.5 (CCDC, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_shelxl_version_number           2014/7
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4945
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0306
_refine_ls_restrained_S_all      1.134
_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)+(0.0414P)²+2.6093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0927
_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. Rigid body (RIGU) restrains
 F1A, F2A, F3A, F4A, F1B, F2B, F3B, F4B, B1A, B1B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(B1B)=Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(F4B)=1-FVAR(1)
 Sof(B1A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=FVAR(1)
4.a Free rotating group:
 B1A(F1A,F2A,F3A,F4A), B1B(F1B,F2B,F3B,F4B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6)
4.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,
 H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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 1.01223(4) 0.05518(3) 0.07909(3) 0.01684(11) Uani 1 1 d . . . . .
Cu2 Cu 0.92267(4) 0.25402(4) 0.16962(3) 0.02356(12) Uani 1 1 d . . . . .
Cu3 Cu 1.21528(5) -0.19590(4) 0.05584(3) 0.02699(12) Uani 1 1 d . . . . .
Cl1 Cl 1.19185(7) -0.06910(7) 0.17982(5) 0.02728(16) Uani 1 1 d . . . . .
Cl2 Cl 1.26723(7) -0.34815(6) -0.04722(5) 0.02584(15) Uani 1 1 d . . . . .
N1 N 0.8247(2) -0.00073(19) 0.13600(16) 0.0143(4) Uani 1 1 d . . . . .
N2 N 1.1512(2) 0.15134(19) -0.00718(16) 0.0142(4) Uani 1 1 d . . . . .
N3 N 0.8085(2) 0.1509(2) 0.26104(16) 0.0159(4) Uani 1 1 d . . . . .
N4 N 0.8039(2) 0.0735(2) 0.43318(17) 0.0204(5) Uani 1 1 d . . . . .
N5 N 0.7642(2) 0.2861(2) 0.40067(17) 0.0198(5) Uani 1 1 d . . . . .
N6 N 1.1025(2) 0.3115(2) 0.11308(17) 0.0164(4) Uani 1 1 d . . . . .
N7 N 1.2882(2) 0.3731(2) 0.19813(18) 0.0202(5) Uani 1 1 d . . . . .
N8 N 1.0662(2) 0.4976(2) 0.20511(17) 0.0182(4) Uani 1 1 d . . . . .
C1 C 0.7522(3) 0.0520(2) 0.22468(19) 0.0153(5) Uani 1 1 d . . . . .
C2 C 0.6217(3) 0.0113(2) 0.2763(2) 0.0182(5) Uani 1 1 d . . . . .
H2 H 0.5699 0.0535 0.3363 0.022 Uiso 1 1 calc R . . . .
C3 C 0.5718(3) -0.0879(3) 0.2394(2) 0.0193(5) Uani 1 1 d . . . . .
H3 H 0.4858 -0.1170 0.2743 0.023 Uiso 1 1 calc R . . . .
C4 C 0.6478(3) -0.1478(2) 0.1490(2) 0.0173(5) Uani 1 1 d . . . . .
C5 C 0.6061(3) -0.2555(3) 0.1085(2) 0.0204(5) Uani 1 1 d . . . . .
H5 H 0.5218 -0.2890 0.1413 0.024 Uiso 1 1 calc R . . . .
C6 C 0.6867(3) -0.3107(2) 0.0227(2) 0.0189(5) Uani 1 1 d . . . . .
H6 H 0.6617 -0.3852 -0.0028 0.023 Uiso 1 1 calc R . . . .
C7 C 0.8091(3) -0.2564(2) -0.0289(2) 0.0162(5) Uani 1 1 d . . . . .
C8 C 0.7722(3) -0.1002(2) 0.09736(19) 0.0145(5) Uani 1 1 d . . . . .
C9 C 0.7896(3) 0.1692(2) 0.3656(2) 0.0171(5) Uani 1 1 d . . . . .
C10 C 0.8882(3) -0.0472(3) 0.4025(2) 0.0257(6) Uani 1 1 d . . . . .
H10A H 0.8225 -0.1044 0.3853 0.039 Uiso 1 1 calc GR . . . .
H10B H 0.9378 -0.0824 0.4601 0.039 Uiso 1 1 calc GR . . . .
H10C H 0.9606 -0.0354 0.3417 0.039 Uiso 1 1 calc GR . . . .
C11 C 0.7151(3) 0.0740(3) 0.5361(2) 0.0285(6) Uani 1 1 d . . . . .
H11A H 0.7770 0.0798 0.5898 0.043 Uiso 1 1 calc GR . . . .
H11B H 0.6703 -0.0032 0.5463 0.043 Uiso 1 1 calc GR . . . .
H11C H 0.6387 0.1458 0.5409 0.043 Uiso 1 1 calc GR . . . .
C12 C 0.6972(3) 0.3884(3) 0.3413(2) 0.0245(6) Uani 1 1 d . . . . .
H12A H 0.7721 0.4380 0.3083 0.037 Uiso 1 1 calc GR . . . .
H12B H 0.6240 0.4414 0.3879 0.037 Uiso 1 1 calc GR . . . .
H12C H 0.6504 0.3545 0.2877 0.037 Uiso 1 1 calc GR . . . .
C13 C 0.8132(4) 0.3232(3) 0.4955(2) 0.0301(7) Uani 1 1 d . . . . .
H13A H 0.7294 0.3388 0.5504 0.045 Uiso 1 1 calc GR . . . .
H13B H 0.8594 0.3994 0.4818 0.045 Uiso 1 1 calc GR . . . .
H13C H 0.8836 0.2562 0.5178 0.045 Uiso 1 1 calc GR . . . .
C14 C 1.1555(3) 0.3948(2) 0.1703(2) 0.0166(5) Uani 1 1 d . . . . .
C15 C 1.3753(3) 0.4744(3) 0.2076(3) 0.0270(6) Uani 1 1 d . . . . .
H15A H 1.3269 0.5525 0.1813 0.041 Uiso 1 1 calc GR . . . .
H15B H 1.4721 0.4544 0.1671 0.041 Uiso 1 1 calc GR . . . .
H15C H 1.3850 0.4841 0.2808 0.041 Uiso 1 1 calc GR . . . .
C16 C 1.3647(3) 0.2474(3) 0.2076(2) 0.0272(6) Uani 1 1 d . . . . .
H16A H 1.2964 0.1862 0.2067 0.041 Uiso 1 1 calc GR . . . .
H16B H 1.4051 0.2395 0.2731 0.041 Uiso 1 1 calc GR . . . .
H16C H 1.4438 0.2321 0.1493 0.041 Uiso 1 1 calc GR . . . .
C17 C 1.0775(3) 0.5587(3) 0.3019(2) 0.0251(6) Uani 1 1 d . . . . .
H17A H 1.1370 0.5020 0.3436 0.038 Uiso 1 1 calc GR . . . .
H17B H 0.9799 0.5802 0.3410 0.038 Uiso 1 1 calc GR . . . .
H17C H 1.1231 0.6350 0.2857 0.038 Uiso 1 1 calc GR . . . .
C18 C 0.9557(3) 0.5594(3) 0.1462(2) 0.0210(5) Uani 1 1 d . . . . .
H18A H 0.9861 0.6378 0.1165 0.032 Uiso 1 1 calc GR . . . .
H18B H 0.8629 0.5770 0.1925 0.032 Uiso 1 1 calc GR . . . .
H18C H 0.9437 0.5049 0.0902 0.032 Uiso 1 1 calc GR . . . .
B1A B 0.6861(3) -0.3090(3) 0.50029(19) 0.0352(12) Uani 0.738(5) 1 d . U P A 1
F1A F 0.6305(5) -0.4155(5) 0.5403(3) 0.0574(15) Uani 0.738(5) 1 d G U P A 1
F2A F 0.8187(3) -0.3036(3) 0.5332(3) 0.0758(14) Uani 0.738(5) 1 d G U P A 1
F3A F 0.5904(4) -0.2052(5) 0.5346(4) 0.0439(14) Uani 0.738(5) 1 d G U P A 1
F4A F 0.7046(5) -0.3118(4) 0.39308(19) 0.0636(13) Uani 0.738(5) 1 d G U P A 1
B1B B 0.6384(6) -0.3094(7) 0.4733(6) 0.036(3) Uani 0.262(5) 1 d . U P A 2
F1B F 0.6555(14) -0.4012(14) 0.5483(10) 0.049(3) Uani 0.262(5) 1 d G U P A 2
F2B F 0.5301(7) -0.3329(7) 0.4179(6) 0.047(2) Uani 0.262(5) 1 d G U P A 2
F3B F 0.6003(11) -0.1946(11) 0.5203(13) 0.046(4) Uani 0.262(5) 1 d G U P A 2
F4B F 0.7676(7) -0.3090(13) 0.4066(10) 0.074(4) Uani 0.262(5) 1 d G U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu1 2.4647(7) 2_755 ?
Cu1 Cu2 2.4686(5) . ?
Cu1 Cl1 2.5091(8) . ?
Cu1 N1 1.966(2) . ?
Cu1 N2 1.971(2) . ?
Cu2 Cl2 2.6441(8) 2_755 ?
Cu2 N3 1.912(2) . ?
Cu2 N6 1.909(2) . ?
Cu3 Cl1 2.1167(8) . ?
Cu3 Cl2 2.1149(8) . ?
Cl2 Cu2 2.6441(8) 2_755 ?
N1 C1 1.350(3) . ?
N1 C8 1.377(3) . ?
N2 C7 1.358(3) 2_755 ?
N2 C8 1.372(3) 2_755 ?
N3 C1 1.378(3) . ?
N3 C9 1.363(3) . ?
N4 C9 1.343(4) . ?
N4 C10 1.466(3) . ?
N4 C11 1.467(3) . ?
N5 C9 1.336(3) . ?
N5 C12 1.456(4) . ?
N5 C13 1.463(4) . ?
N6 C7 1.372(3) 2_755 ?
N6 C14 1.372(3) . ?
N7 C14 1.334(3) . ?
N7 C15 1.468(3) . ?
N7 C16 1.460(3) . ?
N8 C14 1.346(3) . ?
N8 C17 1.464(3) . ?
N8 C18 1.457(3) . ?
C1 C2 1.421(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.353(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.410(4) . ?
C4 C5 1.415(4) . ?
C4 C8 1.406(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.358(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.425(4) . ?
C7 N2 1.358(3) 2_755 ?
C7 N6 1.372(3) 2_755 ?
C8 N2 1.372(3) 2_755 ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
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 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
B1A F1A 1.3810 . ?
B1A F2A 1.3809 . ?
B1A F3A 1.3811 . ?
B1A F4A 1.3808 . ?
B1B F1B 1.3810 . ?
B1B F2B 1.3808 . ?
B1B F3B 1.3809 . ?
B1B F4B 1.3809 . ?

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
Cu1 Cu1 Cu2 140.46(3) 2_755 . ?
Cu1 Cu1 Cl1 111.10(3) 2_755 . ?
Cu2 Cu1 Cl1 108.39(2) . . ?
N1 Cu1 Cu1 85.08(6) . 2_755 ?
N1 Cu1 Cu2 87.14(6) . . ?
N1 Cu1 Cl1 104.12(6) . . ?
N1 Cu1 N2 158.67(9) . . ?
N2 Cu1 Cu1 88.20(6) . 2_755 ?
N2 Cu1 Cu2 85.22(6) . . ?
N2 Cu1 Cl1 97.19(6) . . ?
Cu1 Cu2 Cl2 98.80(2) . 2_755 ?
N3 Cu2 Cu1 83.02(6) . . ?
N3 Cu2 Cl2 101.16(7) . 2_755 ?
N6 Cu2 Cu1 87.89(6) . . ?
N6 Cu2 Cl2 105.69(7) . 2_755 ?
N6 Cu2 N3 152.67(10) . . ?
Cl2 Cu3 Cl1 167.31(4) . . ?
Cu3 Cl1 Cu1 83.53(3) . . ?
Cu3 Cl2 Cu2 93.37(3) . 2_755 ?
C1 N1 Cu1 117.86(17) . . ?
C1 N1 C8 118.3(2) . . ?
C8 N1 Cu1 123.43(17) . . ?
C7 N2 Cu1 121.25(17) 2_755 . ?
C7 N2 C8 118.7(2) 2_755 2_755 ?
C8 N2 Cu1 119.12(17) 2_755 . ?
C1 N3 Cu2 121.58(17) . . ?
C9 N3 Cu2 119.90(17) . . ?
C9 N3 C1 118.4(2) . . ?
C9 N4 C10 122.0(2) . . ?
C9 N4 C11 122.2(2) . . ?
C10 N4 C11 114.8(2) . . ?
C9 N5 C12 121.7(2) . . ?
C9 N5 C13 123.1(2) . . ?
C12 N5 C13 114.9(2) . . ?
C7 N6 Cu2 122.18(17) 2_755 . ?
C14 N6 Cu2 117.62(17) . . ?
C14 N6 C7 119.1(2) . 2_755 ?
C14 N7 C15 121.9(2) . . ?
C14 N7 C16 122.7(2) . . ?
C16 N7 C15 114.9(2) . . ?
C14 N8 C17 122.6(2) . . ?
C14 N8 C18 122.1(2) . . ?
C18 N8 C17 115.2(2) . . ?
N1 C1 N3 116.5(2) . . ?
N1 C1 C2 122.2(2) . . ?
N3 C1 C2 121.3(2) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(2) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.7(2) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 122.9(2) . . ?
C8 C4 C3 118.8(2) . . ?
C8 C4 C5 118.2(2) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 119.9(2) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.7(2) . . ?
C7 C6 H6 120.1 . . ?
N2 C7 N6 116.7(2) 2_755 2_755 ?
N2 C7 C6 121.3(2) 2_755 . ?
N6 C7 C6 121.9(2) 2_755 . ?
N1 C8 C4 121.4(2) . . ?
N2 C8 N1 116.5(2) 2_755 . ?
N2 C8 C4 122.0(2) 2_755 . ?
N4 C9 N3 121.7(2) . . ?
N5 C9 N3 118.7(2) . . ?
N5 C9 N4 119.5(2) . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 H12A 109.5 . . ?
N5 C12 H12B 109.5 . . ?
N5 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N5 C13 H13A 109.5 . . ?
N5 C13 H13B 109.5 . . ?
N5 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N7 C14 N6 122.2(2) . . ?
N7 C14 N8 119.3(2) . . ?
N8 C14 N6 118.3(2) . . ?
N7 C15 H15A 109.5 . . ?
N7 C15 H15B 109.5 . . ?
N7 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N7 C16 H16A 109.5 . . ?
N7 C16 H16B 109.5 . . ?
N7 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N8 C17 H17A 109.5 . . ?
N8 C17 H17B 109.5 . . ?
N8 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N8 C18 H18A 109.5 . . ?
N8 C18 H18B 109.5 . . ?
N8 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
F1A B1A F3A 109.5 . . ?
F2A B1A F1A 109.5 . . ?
F2A B1A F3A 109.5 . . ?
F4A B1A F1A 109.5 . . ?
F4A B1A F2A 109.5 . . ?
F4A B1A F3A 109.5 . . ?
F2B B1B F1B 109.5 . . ?
F2B B1B F3B 109.5 . . ?
F2B B1B F4B 109.5 . . ?
F3B B1B F1B 109.5 . . ?
F4B B1B F1B 109.5 . . ?
F4B B1B F3B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C1 N3 7.3(3) . . . . ?
Cu1 N1 C1 C2 -175.03(19) . . . . ?
Cu1 N1 C8 N2 -7.9(3) . . . 2_755 ?
Cu1 N1 C8 C4 171.05(19) . . . . ?
Cu2 N3 C1 N1 26.2(3) . . . . ?
Cu2 N3 C1 C2 -151.5(2) . . . . ?
Cu2 N3 C9 N4 -134.4(2) . . . . ?
Cu2 N3 C9 N5 41.8(3) . . . . ?
Cu2 N6 C14 N7 124.0(2) . . . . ?
Cu2 N6 C14 N8 -51.5(3) . . . . ?
N1 C1 C2 C3 3.8(4) . . . . ?
N3 C1 C2 C3 -178.6(2) . . . . ?
C1 N1 C8 N2 -179.9(2) . . . 2_755 ?
C1 N1 C8 C4 -1.0(4) . . . . ?
C1 N3 C9 N4 41.1(3) . . . . ?
C1 N3 C9 N5 -142.6(2) . . . . ?
C1 C2 C3 C4 -1.5(4) . . . . ?
C2 C3 C4 C5 177.0(3) . . . . ?
C2 C3 C4 C8 -1.9(4) . . . . ?
C3 C4 C5 C6 -178.1(3) . . . . ?
C3 C4 C8 N1 3.2(4) . . . . ?
C3 C4 C8 N2 -177.9(2) . . . 2_755 ?
C4 C5 C6 C7 -2.9(4) . . . . ?
C5 C4 C8 N1 -175.8(2) . . . . ?
C5 C4 C8 N2 3.1(4) . . . 2_755 ?
C5 C6 C7 N2 1.3(4) . . . 2_755 ?
C5 C6 C7 N6 177.1(2) . . . 2_755 ?
C7 N6 C14 N7 -44.4(4) 2_755 . . . ?
C7 N6 C14 N8 140.2(2) 2_755 . . . ?
C8 N1 C1 N3 179.8(2) . . . . ?
C8 N1 C1 C2 -2.5(4) . . . . ?
C8 C4 C5 C6 0.8(4) . . . . ?
C9 N3 C1 N1 -149.3(2) . . . . ?
C9 N3 C1 C2 33.0(3) . . . . ?
C10 N4 C9 N3 22.2(4) . . . . ?
C10 N4 C9 N5 -154.0(3) . . . . ?
C11 N4 C9 N3 -146.0(3) . . . . ?
C11 N4 C9 N5 37.8(4) . . . . ?
C12 N5 C9 N3 26.2(4) . . . . ?
C12 N5 C9 N4 -157.5(2) . . . . ?
C13 N5 C9 N3 -147.9(3) . . . . ?
C13 N5 C9 N4 28.4(4) . . . . ?
C15 N7 C14 N6 147.0(3) . . . . ?
C15 N7 C14 N8 -37.6(4) . . . . ?
C16 N7 C14 N6 -24.6(4) . . . . ?
C16 N7 C14 N8 150.8(3) . . . . ?
C17 N8 C14 N6 149.5(2) . . . . ?
C17 N8 C14 N7 -26.1(4) . . . . ?
C18 N8 C14 N6 -33.5(4) . . . . ?
C18 N8 C14 N7 150.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.547
_oxdiff_exptl_absorpt_empirical_full_min 0.818
_cell_oxdiff_length_a            9.36083(19)
_cell_oxdiff_length_b            10.8067(2)
_cell_oxdiff_length_c            13.0128(2)
_cell_oxdiff_angle_alpha         88.2314(16)
_cell_oxdiff_angle_beta          81.4762(16)
_cell_oxdiff_angle_gamma         82.3836(17)
_cell_oxdiff_volume              1290.26(4)
_cell_oxdiff_measurement_reflns_used 42929
_diffrn_measurement_specimen_support 'polyimid foil'


####################################################################### 
# 
# 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_ck270n
_database_code_depnum_ccdc_archive 'CCDC 1498073'
_audit_update_record             
;
2016-08-09 deposited with the CCDC.
2016-09-26 downloaded from the CCDC.
;
#============================================================================== 
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25.60 H41.60 Cl12.80 N8'
_chemical_formula_weight         915.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   23.191(5)
_cell_length_b                   14.615(3)
_cell_length_c                   16.702(3)
_cell_angle_alpha                90
_cell_angle_beta                 126.50(3)
_cell_angle_gamma                90
_cell_volume                     4551(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    6669
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      30.10

_exptl_crystal_description       'box shaped'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_F_000             1875
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    0.805
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'NONIUS KAPPA CCD'
_diffrn_measurement_method       'O-Scan    '
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12732
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.185
_diffrn_reflns_theta_max         30.102
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6669
_reflns_number_gt                4538
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'COLLECT (Bruker AXS, 1997-2009)'
_computing_cell_refinement       'DENZO/SKALEPACK (Bruker AXS, 1997-2009)'
_computing_data_reduction        'DENZO/SKALEPACK (Bruker AXS, 1997-2009)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XPMA (Zsolnai, Huttner, 1994)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

_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)+(0.1368P)²+1.9398P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6669
_refine_ls_number_parameters     297
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0629
_refine_ls_wR_factor_ref         0.2151
_refine_ls_wR_factor_gt          0.1906
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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
Cl1 Cl 0.23330(3) 0.11137(4) 0.21450(4) 0.02863(17) Uani 1 1 d . . . . .
N1 N 0.34352(10) 0.04611(13) 0.73584(15) 0.0270(4) Uani 1 1 d . . . . .
H1N H 0.3059(17) 0.013(2) 0.722(2) 0.043(8) Uiso 1 1 d . . . . .
N2 N 0.28387(10) 0.17386(14) 0.73607(16) 0.0282(4) Uani 1 1 d . . . . .
H2N H 0.2844(14) 0.236(2) 0.752(2) 0.028(7) Uiso 1 1 d . . . . .
N3 N 0.39927(11) 0.18792(14) 0.77928(17) 0.0307(4) Uani 1 1 d . . . . .
H3N H 0.430(2) 0.154(3) 0.774(3) 0.070(12) Uiso 1 1 d . . . . .
N4 N 0.44910(10) 0.04085(12) 0.74691(15) 0.0252(4) Uani 1 1 d . . . . .
C1 C 0.39744(12) -0.00392(15) 0.74105(17) 0.0248(4) Uani 1 1 d . . . . .
C2 C 0.39180(13) -0.10035(15) 0.73838(19) 0.0292(5) Uani 1 1 d . . . . .
H2 H 0.3538 -0.1288 0.7331 0.035 Uiso 1 1 calc R U . . .
C3 C 0.44342(13) -0.15044(16) 0.74377(18) 0.0290(5) Uani 1 1 d . . . . .
H3 H 0.4415 -0.2140 0.7434 0.035 Uiso 1 1 calc R U . . .
C4 C 0.5000 -0.1058(2) 0.7500 0.0259(6) Uani 1 2 d S T P . .
C5 C 0.5000 -0.0094(2) 0.7500 0.0243(6) Uani 1 2 d S T P . .
C6 C 0.34211(12) 0.13786(15) 0.75026(17) 0.0258(4) Uani 1 1 d . . . . .
C7 C 0.21655(13) 0.12378(17) 0.6966(2) 0.0319(5) Uani 1 1 d . . . . .
H7 H 0.2286 0.0647 0.7308 0.038 Uiso 1 1 calc R U . . .
C8 C 0.17553(15) 0.10623(19) 0.5853(2) 0.0417(6) Uani 1 1 d . . . . .
H8A H 0.1601 0.1635 0.5502 0.062 Uiso 1 1 calc R U . . .
H8B H 0.1344 0.0687 0.5624 0.062 Uiso 1 1 calc R U . . .
H8C H 0.2062 0.0755 0.5731 0.062 Uiso 1 1 calc R U . . .
C9 C 0.17243(16) 0.1780(2) 0.7193(3) 0.0466(7) Uani 1 1 d . . . . .
H9A H 0.2004 0.1893 0.7897 0.070 Uiso 1 1 calc R U . . .
H9B H 0.1303 0.1438 0.6985 0.070 Uiso 1 1 calc R U . . .
H9C H 0.1586 0.2352 0.6843 0.070 Uiso 1 1 calc R U . . .
C10 C 0.40589(13) 0.28728(16) 0.7961(2) 0.0334(5) Uani 1 1 d . . . . .
H10 H 0.3820 0.3038 0.8266 0.040 Uiso 1 1 calc R U . . .
C11 C 0.48527(15) 0.3090(2) 0.8697(3) 0.0500(8) Uani 1 1 d . . . . .
H11A H 0.5042 0.2786 0.9318 0.075 Uiso 1 1 calc R U . . .
H11B H 0.4915 0.3738 0.8804 0.075 Uiso 1 1 calc R U . . .
H11C H 0.5102 0.2881 0.8434 0.075 Uiso 1 1 calc R U . . .
C12 C 0.37046(17) 0.33944(19) 0.6991(3) 0.0452(7) Uani 1 1 d . . . . .
H12A H 0.3941 0.3252 0.6692 0.068 Uiso 1 1 calc R U . . .
H12B H 0.3739 0.4040 0.7121 0.068 Uiso 1 1 calc R U . . .
H12C H 0.3209 0.3222 0.6546 0.068 Uiso 1 1 calc R U . . .
C21 C 0.3394(2) 0.0654(3) 0.4596(3) 0.0610(9) Uani 0.5 1 d . . P A 1
H21 H 0.3037 0.0778 0.3885 0.073 Uiso 0.5 1 calc R U P A 1
Cl2 Cl 0.3278(3) -0.0421(5) 0.4842(5) 0.095(2) Uani 0.5 1 d . . P A 1
Cl3 Cl 0.3366(4) 0.1477(4) 0.5239(5) 0.096(2) Uani 0.5 1 d . . P A 1
Cl4 Cl 0.4300(4) 0.0731(4) 0.4901(5) 0.0801(11) Uani 0.5 1 d . . P A 1
C22 C 0.3394(2) 0.0654(3) 0.4596(3) 0.0610(9) Uani 0.5 1 d . . P B 2
H22 H 0.3093 0.0825 0.3890 0.073 Uiso 0.5 1 calc R U P B 2
Cl5 Cl 0.2990(3) -0.0334(4) 0.4764(5) 0.0715(11) Uani 0.5 1 d . . P B 2
Cl6 Cl 0.33596(19) 0.1568(3) 0.5305(3) 0.0409(6) Uani 0.5 1 d . . P B 2
Cl7 Cl 0.4200(4) 0.0343(4) 0.4924(5) 0.105(2) Uani 0.5 1 d . . P B 2
C23 C 0.3639(5) 0.3381(6) 1.0271(5) 0.0478(18) Uani 0.4 1 d . . P C 1
H23 H 0.3421 0.3763 0.9675 0.057 Uiso 0.4 1 calc R U P C 1
Cl8 Cl 0.4237(2) 0.2592(4) 1.0308(4) 0.0547(11) Uani 0.4 1 d . . P C 1
Cl9 Cl 0.29408(10) 0.27442(12) 1.01956(14) 0.0462(4) Uani 0.4 1 d . . P C 1
Cl10 Cl 0.40758(19) 0.4076(2) 1.1308(2) 0.0672(9) Uani 0.4 1 d . . P C 1
C24 C 0.3969(4) 0.3659(5) 1.0292(5) 0.0323(13) Uani 0.4 1 d . . P D 2
H24 H 0.3613 0.3906 0.9625 0.039 Uiso 0.4 1 calc R U P D 2
Cl11 Cl 0.47910(10) 0.41806(16) 1.0767(2) 0.0688(7) Uani 0.4 1 d . . P D 2
Cl12 Cl 0.4000(2) 0.2467(3) 1.0189(4) 0.0477(9) Uani 0.4 1 d . . P D 2
Cl13 Cl 0.3688(2) 0.3922(2) 1.1041(3) 0.0752(9) Uani 0.4 1 d . . P D 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
N1 C6 1.366(3) . ?
N1 C1 1.406(3) . ?
N1 H1N 0.90(3) . ?
N2 C6 1.333(3) . ?
N2 C7 1.478(3) . ?
N2 H2N 0.94(3) . ?
N3 C6 1.328(3) . ?
N3 C10 1.470(3) . ?
N3 H3N 0.92(4) . ?
N4 C1 1.317(3) . ?
N4 C5 1.365(2) . ?
C1 C2 1.414(3) . ?
C2 C3 1.360(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.413(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.409(4) . ?
C4 C3 1.413(3) 2_656 ?
C5 N4 1.365(2) 2_656 ?
C7 C9 1.510(4) . ?
C7 C8 1.524(4) . ?
C7 H7 0.9800 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C12 1.516(4) . ?
C10 C11 1.519(4) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C21 Cl3 1.638(7) . ?
C21 Cl2 1.686(8) . ?
C21 Cl4 1.848(8) . ?
C21 H21 0.9800 . ?
C22 Cl7 1.668(9) . ?
C22 Cl6 1.817(6) . ?
C22 Cl5 1.831(7) . ?
C22 H22 0.9800 . ?
C23 Cl10 1.723(8) . ?
C23 Cl8 1.776(10) . ?
C23 Cl9 1.806(11) . ?
C23 H23 0.9800 . ?
Cl9 Cl9 1.878(4) 7_557 ?
C24 Cl11 1.745(8) . ?
C24 Cl12 1.756(8) . ?
C24 Cl13 1.761(7) . ?
C24 H24 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
C6 N1 C1 127.84(19) . . ?
C6 N1 H1N 117(2) . . ?
C1 N1 H1N 115(2) . . ?
C6 N2 C7 125.0(2) . . ?
C6 N2 H2N 119.1(17) . . ?
C7 N2 H2N 115.9(17) . . ?
C6 N3 C10 125.61(19) . . ?
C6 N3 H3N 110(2) . . ?
C10 N3 H3N 123(2) . . ?
C1 N4 C5 117.6(2) . . ?
N4 C1 N1 118.9(2) . . ?
N4 C1 C2 124.1(2) . . ?
N1 C1 C2 117.04(19) . . ?
C3 C2 C1 118.3(2) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C4 119.9(2) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 117.53(14) . . ?
C5 C4 C3 117.53(14) . 2_656 ?
C3 C4 C3 124.9(3) . 2_656 ?
N4 C5 N4 114.9(3) . 2_656 ?
N4 C5 C4 122.54(13) . . ?
N4 C5 C4 122.53(13) 2_656 . ?
N3 C6 N2 122.2(2) . . ?
N3 C6 N1 118.8(2) . . ?
N2 C6 N1 119.0(2) . . ?
N2 C7 C9 108.8(2) . . ?
N2 C7 C8 110.8(2) . . ?
C9 C7 C8 111.7(2) . . ?
N2 C7 H7 108.5 . . ?
C9 C7 H7 108.5 . . ?
C8 C7 H7 108.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 C12 111.3(2) . . ?
N3 C10 C11 107.4(2) . . ?
C12 C10 C11 112.7(2) . . ?
N3 C10 H10 108.4 . . ?
C12 C10 H10 108.4 . . ?
C11 C10 H10 108.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Cl3 C21 Cl2 116.8(4) . . ?
Cl3 C21 Cl4 104.9(4) . . ?
Cl2 C21 Cl4 108.0(3) . . ?
Cl3 C21 H21 109.0 . . ?
Cl2 C21 H21 109.0 . . ?
Cl4 C21 H21 109.0 . . ?
Cl7 C22 Cl6 117.5(3) . . ?
Cl7 C22 Cl5 108.1(3) . . ?
Cl6 C22 Cl5 104.8(3) . . ?
Cl7 C22 H22 108.7 . . ?
Cl6 C22 H22 108.7 . . ?
Cl5 C22 H22 108.7 . . ?
Cl10 C23 Cl8 111.5(5) . . ?
Cl10 C23 Cl9 109.9(5) . . ?
Cl8 C23 Cl9 108.5(5) . . ?
Cl10 C23 H23 109.0 . . ?
Cl8 C23 H23 109.0 . . ?
Cl9 C23 H23 109.0 . . ?
C23 Cl9 Cl9 164.9(3) . 7_557 ?
Cl11 C24 Cl12 112.3(4) . . ?
Cl11 C24 Cl13 110.3(4) . . ?
Cl12 C24 Cl13 109.9(4) . . ?
Cl11 C24 H24 108.0 . . ?
Cl12 C24 H24 108.0 . . ?
Cl13 C24 H24 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N4 C1 N1 -178.80(17) . . . . ?
C5 N4 C1 C2 0.4(3) . . . . ?
C6 N1 C1 N4 -10.3(4) . . . . ?
C6 N1 C1 C2 170.5(2) . . . . ?
N4 C1 C2 C3 1.1(4) . . . . ?
N1 C1 C2 C3 -179.7(2) . . . . ?
C1 C2 C3 C4 -1.1(4) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C2 C3 C4 C3 179.8(3) . . . 2_656 ?
C1 N4 C5 N4 178.2(2) . . . 2_656 ?
C1 N4 C5 C4 -1.8(2) . . . . ?
C3 C4 C5 N4 1.76(15) . . . . ?
C3 C4 C5 N4 -178.24(15) 2_656 . . . ?
C3 C4 C5 N4 -178.23(15) . . . 2_656 ?
C3 C4 C5 N4 1.77(15) 2_656 . . 2_656 ?
C10 N3 C6 N2 -2.2(4) . . . . ?
C10 N3 C6 N1 178.7(2) . . . . ?
C7 N2 C6 N3 175.1(2) . . . . ?
C7 N2 C6 N1 -5.9(4) . . . . ?
C1 N1 C6 N3 -5.0(4) . . . . ?
C1 N1 C6 N2 175.9(2) . . . . ?
C6 N2 C7 C9 163.6(3) . . . . ?
C6 N2 C7 C8 -73.2(3) . . . . ?
C6 N3 C10 C12 -81.4(3) . . . . ?
C6 N3 C10 C11 154.8(3) . . . . ?
Cl10 C23 Cl9 Cl9 117.3(10) . . . 7_557 ?
Cl8 C23 Cl9 Cl9 -120.5(11) . . . 7_557 ?

_refine_diff_density_max         0.931
_refine_diff_density_min         -0.439
_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_ck386n
_database_code_depnum_ccdc_archive 'CCDC 1498074'
_audit_update_record             
;
2016-08-09 deposited with the CCDC.
2016-09-26 downloaded from the CCDC.
;
#============================================================================== 
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H60 Br3 Cl4 Cu3 N16'
_chemical_formula_weight         1313.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.4390(19)
_cell_length_b                   17.862(4)
_cell_length_c                   15.593(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.57(3)
_cell_angle_gamma                90
_cell_volume                     2555.5(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    7478
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      30.04

_exptl_crystal_description       'box shaped'
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    3.838
_shelx_estimated_absorpt_T_min   0.250
_shelx_estimated_absorpt_T_max   0.447
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.2499
_exptl_absorpt_correction_T_max  0.4471
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'NONIUS KAPPA CCD'
_diffrn_measurement_method       'O-Scan    '
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43225
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.280
_diffrn_reflns_theta_max         30.041
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7478
_reflns_number_gt                5497
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'COLLECT (Bruker AXS, 1997-2009)'
_computing_cell_refinement       'DENZO/SKALEPACK (Bruker AXS, 1997-2009)'
_computing_data_reduction        'DENZO/SKALEPACK (Bruker AXS, 1997-2009)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XPMA (Zsolnai, Huttner, 1994)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

_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)+(0.0585P)²+2.3636P] 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_number_reflns         7478
_refine_ls_number_parameters     322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1160
_refine_ls_wR_factor_gt          0.1037
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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
Br1 Br 0.1641(7) 0.0514(2) 0.3690(3) 0.0315(7) Uani 0.355(10) 1 d . . P A 1
Br11 Br 0.2165(4) 0.07004(16) 0.37903(6) 0.0327(5) Uani 0.645(10) 1 d . . P A 2
Br2 Br 0.5000 0.0000 1.0000 0.03424(12) Uani 1 2 d S . P . .
Cu1 Cu 0.20834(3) 0.08080(2) 0.54511(3) 0.02869(11) Uani 1 1 d . . . . .
Cu2 Cu -0.01419(10) -0.00324(5) 0.51784(5) 0.01916(18) Uani 0.5 1 d . . P A .
N1 N 0.0646(2) 0.15992(11) 0.53413(13) 0.0144(4) Uani 1 1 d . . . . .
N2 N -0.1301(2) 0.08452(11) 0.46818(13) 0.0140(4) Uani 1 1 d . . . . .
N3 N 0.2644(2) 0.22373(12) 0.60716(14) 0.0176(4) Uani 1 1 d . . . . .
N4 N 0.4596(2) 0.29316(13) 0.68116(15) 0.0231(5) Uani 1 1 d . . . . .
N5 N 0.3634(2) 0.31976(13) 0.53345(15) 0.0235(5) Uani 1 1 d . . . . .
N6 N -0.3161(2) 0.00500(11) 0.39812(14) 0.0149(4) Uani 1 1 d . . . . .
N7 N -0.4388(2) 0.04275(12) 0.25407(14) 0.0170(4) Uani 1 1 d . . . . .
N8 N -0.5290(2) -0.05456(12) 0.32350(14) 0.0177(4) Uani 1 1 d . . . . .
C1 C -0.0799(2) 0.15489(13) 0.49252(16) 0.0150(5) Uani 1 1 d . . . . .
C2 C 0.1236(3) 0.22719(14) 0.55892(16) 0.0158(5) Uani 1 1 d . . . . .
C3 C 0.0405(3) 0.29416(14) 0.54079(17) 0.0185(5) Uani 1 1 d . . . . .
H3 H 0.0839 0.3404 0.5567 0.022 Uiso 1 1 calc R U . . .
C4 C -0.1038(3) 0.28969(14) 0.49972(17) 0.0184(5) Uani 1 1 d . . . . .
H4 H -0.1596 0.3330 0.4879 0.022 Uiso 1 1 calc R U . . .
C5 C -0.1683(3) 0.21912(14) 0.47518(16) 0.0160(5) Uani 1 1 d . . . . .
C6 C -0.3176(3) 0.20830(14) 0.43363(17) 0.0181(5) Uani 1 1 d . . . . .
H6 H -0.3808 0.2490 0.4229 0.022 Uiso 1 1 calc R U . . .
C7 C -0.3681(3) 0.13830(14) 0.40953(16) 0.0168(5) Uani 1 1 d . . . . .
H7 H -0.4663 0.1309 0.3835 0.020 Uiso 1 1 calc R U . . .
C8 C -0.2707(3) 0.07639(13) 0.42409(15) 0.0145(4) Uani 1 1 d . . . . .
C9 C 0.3570(3) 0.27935(14) 0.60649(17) 0.0180(5) Uani 1 1 d . . . . .
C10 C 0.6079(3) 0.3158(2) 0.6803(2) 0.0361(7) Uani 1 1 d . . . . .
H10A H 0.6215 0.3122 0.6213 0.054 Uiso 1 1 calc R U . . .
H10B H 0.6762 0.2836 0.7186 0.054 Uiso 1 1 calc R U . . .
H10C H 0.6236 0.3666 0.7005 0.054 Uiso 1 1 calc R U . . .
C11 C 0.4371(3) 0.27026(19) 0.76685(19) 0.0302(6) Uani 1 1 d . . . . .
H11A H 0.3347 0.2639 0.7628 0.045 Uiso 1 1 calc R U . . .
H11B H 0.4750 0.3080 0.8100 0.045 Uiso 1 1 calc R U . . .
H11C H 0.4866 0.2238 0.7842 0.045 Uiso 1 1 calc R U . . .
C12 C 0.3979(4) 0.39998(18) 0.5387(3) 0.0399(8) Uani 1 1 d . . . . .
H12A H 0.3152 0.4278 0.5067 0.060 Uiso 1 1 calc R U . . .
H12B H 0.4797 0.4092 0.5134 0.060 Uiso 1 1 calc R U . . .
H12C H 0.4214 0.4155 0.5993 0.060 Uiso 1 1 calc R U . . .
C13 C 0.2997(3) 0.2920(2) 0.44539(19) 0.0306(6) Uani 1 1 d . . . . .
H13A H 0.2945 0.2383 0.4467 0.046 Uiso 1 1 calc R U . . .
H13B H 0.3590 0.3070 0.4061 0.046 Uiso 1 1 calc R U . . .
H13C H 0.2034 0.3122 0.4251 0.046 Uiso 1 1 calc R U . . .
C14 C -0.4290(3) -0.00126(13) 0.32547(16) 0.0147(4) Uani 1 1 d . . . . .
C15 C -0.3098(3) 0.07384(15) 0.23081(18) 0.0219(5) Uani 1 1 d . . . . .
H15A H -0.2241 0.0505 0.2661 0.033 Uiso 1 1 calc R U . . .
H15B H -0.3057 0.1268 0.2415 0.033 Uiso 1 1 calc R U . . .
H15C H -0.3148 0.0646 0.1695 0.033 Uiso 1 1 calc R U . . .
C16 C -0.5766(3) 0.07461(16) 0.20497(18) 0.0228(5) Uani 1 1 d . . . . .
H16A H -0.5982 0.0561 0.1455 0.034 Uiso 1 1 calc R U . . .
H16B H -0.5689 0.1282 0.2044 0.034 Uiso 1 1 calc R U . . .
H16C H -0.6532 0.0605 0.2327 0.034 Uiso 1 1 calc R U . . .
C17 C -0.6196(3) -0.08365(16) 0.24104(19) 0.0273(6) Uani 1 1 d . . . . .
H17A H -0.7131 -0.0595 0.2290 0.041 Uiso 1 1 calc R U . . .
H17B H -0.6321 -0.1367 0.2463 0.041 Uiso 1 1 calc R U . . .
H17C H -0.5731 -0.0738 0.1936 0.041 Uiso 1 1 calc R U . . .
C18 C -0.5531(3) -0.08926(15) 0.40382(18) 0.0200(5) Uani 1 1 d . . . . .
H18A H -0.5174 -0.1398 0.4080 0.030 Uiso 1 1 calc R U . . .
H18B H -0.6555 -0.0895 0.4020 0.030 Uiso 1 1 calc R U . . .
H18C H -0.5022 -0.0613 0.4543 0.030 Uiso 1 1 calc R U . . .
Cl1 Cl -0.05371(9) 0.19299(5) 0.72614(5) 0.03693(19) Uani 0.6 1 d . . P B 1
Cl2 Cl 0.1380(8) 0.0832(4) 0.8416(5) 0.077(2) Uani 0.6 1 d . . P B 1
C20 C 0.0460(5) 0.1082(2) 0.7313(2) 0.0545(11) Uani 0.6 1 d . . P B 1
H20A H 0.1172 0.1132 0.6958 0.065 Uiso 0.6 1 calc R U P B 1
H20B H -0.0203 0.0682 0.7062 0.065 Uiso 0.6 1 calc R U P B 1
Cl11 Cl -0.05371(9) 0.19299(5) 0.72614(5) 0.03693(19) Uani 0.4 1 d . . P C 2
Cl12 Cl 0.0857(11) 0.0761(7) 0.8382(7) 0.072(3) Uani 0.4 1 d . . P C 2
C21 C 0.0460(5) 0.1082(2) 0.7313(2) 0.0545(11) Uani 0.4 1 d . . P C 2
H21A H -0.0112 0.0712 0.6925 0.065 Uiso 0.4 1 calc R U P C 2
H21B H 0.1354 0.1168 0.7123 0.065 Uiso 0.4 1 calc R U P C 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
Br1 Cu2 2.652(3) 3_556 ?
Br1 Cu1 2.731(4) . ?
Br11 Cu1 2.6160(12) . ?
Cu1 N6 1.935(2) 3_556 ?
Cu1 N1 1.939(2) . ?
Cu1 Cu2 2.3232(11) 3_556 ?
Cu1 Cu2 2.5352(10) . ?
Cu2 Cu2 0.6816(12) 3_556 ?
Cu2 N2 1.964(2) . ?
Cu2 N2 1.967(2) 3_556 ?
Cu2 Cu1 2.3232(11) 3_556 ?
Cu2 Br1 2.652(3) 3_556 ?
N1 C2 1.342(3) . ?
N1 C1 1.369(3) . ?
N2 C8 1.352(3) . ?
N2 C1 1.365(3) . ?
N2 Cu2 1.967(2) 3_556 ?
N3 C9 1.325(3) . ?
N3 C2 1.367(3) . ?
N4 C9 1.351(3) . ?
N4 C10 1.460(4) . ?
N4 C11 1.460(4) . ?
N5 C9 1.362(3) . ?
N5 C13 1.451(4) . ?
N5 C12 1.467(4) . ?
N6 C14 1.366(3) . ?
N6 C8 1.376(3) . ?
N6 Cu1 1.935(2) 3_556 ?
N7 C14 1.348(3) . ?
N7 C15 1.459(3) . ?
N7 C16 1.460(3) . ?
N8 C14 1.336(3) . ?
N8 C17 1.462(3) . ?
N8 C18 1.462(3) . ?
C1 C5 1.407(3) . ?
C2 C3 1.422(3) . ?
C3 C4 1.365(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.413(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.419(3) . ?
C6 C7 1.359(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.422(3) . ?
C7 H7 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
Cl1 C20 1.775(4) . ?
Cl2 C20 1.792(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
Cl11 C21 1.775(4) . ?
Cl12 C21 1.719(11) . ?
C21 H21A 0.9700 . ?
C21 H21B 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
Cu2 Br1 Cu1 51.12(4) 3_556 . ?
N6 Cu1 N1 154.12(9) 3_556 . ?
N6 Cu1 Cu2 89.94(7) 3_556 3_556 ?
N1 Cu1 Cu2 86.05(7) . 3_556 ?
N6 Cu1 Cu2 86.20(7) 3_556 . ?
N1 Cu1 Cu2 83.21(7) . . ?
Cu2 Cu1 Cu2 15.34(3) 3_556 . ?
N6 Cu1 Br11 105.08(7) 3_556 . ?
N1 Cu1 Br11 98.56(7) . . ?
Cu2 Cu1 Br11 75.02(11) 3_556 . ?
Cu2 Cu1 Br11 90.36(11) . . ?
N6 Cu1 Br1 104.35(7) 3_556 . ?
N1 Cu1 Br1 96.46(8) . . ?
Cu2 Cu1 Br1 62.69(13) 3_556 . ?
Cu2 Cu1 Br1 78.02(13) . . ?
Cu2 Cu2 N2 80.33(17) 3_556 . ?
Cu2 Cu2 N2 79.70(17) 3_556 3_556 ?
N2 Cu2 N2 160.03(4) . 3_556 ?
Cu2 Cu2 Cu1 100.28(17) 3_556 3_556 ?
N2 Cu2 Cu1 89.90(7) . 3_556 ?
N2 Cu2 Cu1 93.64(7) 3_556 3_556 ?
Cu2 Cu2 Cu1 64.38(15) 3_556 . ?
N2 Cu2 Cu1 87.50(7) . . ?
N2 Cu2 Cu1 83.90(7) 3_556 . ?
Cu1 Cu2 Cu1 164.66(3) 3_556 . ?
Cu2 Cu2 Br1 166.3(2) 3_556 3_556 ?
N2 Cu2 Br1 100.77(8) . 3_556 ?
N2 Cu2 Br1 98.64(8) 3_556 3_556 ?
Cu1 Cu2 Br1 66.19(15) 3_556 3_556 ?
Cu1 Cu2 Br1 129.13(16) . 3_556 ?
C2 N1 C1 119.7(2) . . ?
C2 N1 Cu1 113.13(16) . . ?
C1 N1 Cu1 126.35(16) . . ?
C8 N2 C1 118.4(2) . . ?
C8 N2 Cu2 120.29(16) . . ?
C1 N2 Cu2 120.03(16) . . ?
C8 N2 Cu2 123.27(16) . 3_556 ?
C1 N2 Cu2 117.56(15) . 3_556 ?
Cu2 N2 Cu2 19.97(4) . 3_556 ?
C9 N3 C2 121.3(2) . . ?
C9 N4 C10 122.5(2) . . ?
C9 N4 C11 120.6(2) . . ?
C10 N4 C11 115.6(2) . . ?
C9 N5 C13 121.3(2) . . ?
C9 N5 C12 121.6(2) . . ?
C13 N5 C12 115.1(3) . . ?
C14 N6 C8 116.7(2) . . ?
C14 N6 Cu1 122.60(16) . 3_556 ?
C8 N6 Cu1 120.34(16) . 3_556 ?
C14 N7 C15 121.8(2) . . ?
C14 N7 C16 122.7(2) . . ?
C15 N7 C16 114.4(2) . . ?
C14 N8 C17 122.5(2) . . ?
C14 N8 C18 122.2(2) . . ?
C17 N8 C18 115.2(2) . . ?
N2 C1 N1 115.7(2) . . ?
N2 C1 C5 123.1(2) . . ?
N1 C1 C5 121.2(2) . . ?
N1 C2 N3 113.7(2) . . ?
N1 C2 C3 121.6(2) . . ?
N3 C2 C3 124.6(2) . . ?
C4 C3 C2 119.2(2) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 119.9(2) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C1 C5 C4 118.5(2) . . ?
C1 C5 C6 117.2(2) . . ?
C4 C5 C6 124.3(2) . . ?
C7 C6 C5 119.8(2) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C8 120.0(2) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
N2 C8 N6 116.8(2) . . ?
N2 C8 C7 121.2(2) . . ?
N6 C8 C7 121.9(2) . . ?
N3 C9 N4 118.1(2) . . ?
N3 C9 N5 124.3(2) . . ?
N4 C9 N5 117.4(2) . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 H12A 109.5 . . ?
N5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N5 C13 H13A 109.5 . . ?
N5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N8 C14 N7 119.0(2) . . ?
N8 C14 N6 119.1(2) . . ?
N7 C14 N6 121.7(2) . . ?
N7 C15 H15A 109.5 . . ?
N7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N7 C16 H16A 109.5 . . ?
N7 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N7 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N8 C17 H17A 109.5 . . ?
N8 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N8 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N8 C18 H18A 109.5 . . ?
N8 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N8 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Cl1 C20 Cl2 112.9(3) . . ?
Cl1 C20 H20A 109.0 . . ?
Cl2 C20 H20A 109.0 . . ?
Cl1 C20 H20B 109.0 . . ?
Cl2 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
Cl12 C21 Cl11 108.8(4) . . ?
Cl12 C21 H21A 109.9 . . ?
Cl11 C21 H21A 109.9 . . ?
Cl12 C21 H21B 109.9 . . ?
Cl11 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N2 C1 N1 -177.7(2) . . . . ?
Cu2 N2 C1 N1 15.2(3) . . . . ?
Cu2 N2 C1 N1 -7.5(3) 3_556 . . . ?
C8 N2 C1 C5 1.1(3) . . . . ?
Cu2 N2 C1 C5 -165.99(18) . . . . ?
Cu2 N2 C1 C5 171.36(18) 3_556 . . . ?
C2 N1 C1 N2 178.8(2) . . . . ?
Cu1 N1 C1 N2 10.2(3) . . . . ?
C2 N1 C1 C5 -0.1(3) . . . . ?
Cu1 N1 C1 C5 -168.73(18) . . . . ?
C1 N1 C2 N3 174.0(2) . . . . ?
Cu1 N1 C2 N3 -15.9(3) . . . . ?
C1 N1 C2 C3 -1.8(3) . . . . ?
Cu1 N1 C2 C3 168.27(19) . . . . ?
C9 N3 C2 N1 151.9(2) . . . . ?
C9 N3 C2 C3 -32.5(4) . . . . ?
N1 C2 C3 C4 2.1(4) . . . . ?
N3 C2 C3 C4 -173.2(2) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
N2 C1 C5 C4 -177.2(2) . . . . ?
N1 C1 C5 C4 1.6(4) . . . . ?
N2 C1 C5 C6 2.6(4) . . . . ?
N1 C1 C5 C6 -178.6(2) . . . . ?
C3 C4 C5 C1 -1.3(4) . . . . ?
C3 C4 C5 C6 178.9(2) . . . . ?
C1 C5 C6 C7 -2.4(4) . . . . ?
C4 C5 C6 C7 177.5(2) . . . . ?
C5 C6 C7 C8 -1.5(4) . . . . ?
C1 N2 C8 N6 178.0(2) . . . . ?
Cu2 N2 C8 N6 -15.0(3) . . . . ?
Cu2 N2 C8 N6 8.3(3) 3_556 . . . ?
C1 N2 C8 C7 -5.2(3) . . . . ?
Cu2 N2 C8 C7 161.90(18) . . . . ?
Cu2 N2 C8 C7 -174.83(17) 3_556 . . . ?
C14 N6 C8 N2 -152.9(2) . . . . ?
Cu1 N6 C8 N2 20.1(3) 3_556 . . . ?
C14 N6 C8 C7 30.2(3) . . . . ?
Cu1 N6 C8 C7 -156.69(18) 3_556 . . . ?
C6 C7 C8 N2 5.5(4) . . . . ?
C6 C7 C8 N6 -177.8(2) . . . . ?
C2 N3 C9 N4 146.6(2) . . . . ?
C2 N3 C9 N5 -39.0(4) . . . . ?
C10 N4 C9 N3 142.5(3) . . . . ?
C11 N4 C9 N3 -23.8(4) . . . . ?
C10 N4 C9 N5 -32.2(4) . . . . ?
C11 N4 C9 N5 161.4(2) . . . . ?
C13 N5 C9 N3 -18.4(4) . . . . ?
C12 N5 C9 N3 144.8(3) . . . . ?
C13 N5 C9 N4 156.0(2) . . . . ?
C12 N5 C9 N4 -40.8(4) . . . . ?
C17 N8 C14 N7 20.0(4) . . . . ?
C18 N8 C14 N7 -161.5(2) . . . . ?
C17 N8 C14 N6 -157.1(2) . . . . ?
C18 N8 C14 N6 21.4(3) . . . . ?
C15 N7 C14 N8 -148.8(2) . . . . ?
C16 N7 C14 N8 43.5(3) . . . . ?
C15 N7 C14 N6 28.2(3) . . . . ?
C16 N7 C14 N6 -139.5(2) . . . . ?
C8 N6 C14 N8 -142.5(2) . . . . ?
Cu1 N6 C14 N8 44.6(3) 3_556 . . . ?
C8 N6 C14 N7 40.5(3) . . . . ?
Cu1 N6 C14 N7 -132.4(2) 3_556 . . . ?

_refine_diff_density_max         1.409
_refine_diff_density_min         -1.512
_refine_diff_density_rms         0.148

####################################################################### 
# 
# 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_ck407n
_database_code_depnum_ccdc_archive 'CCDC 1498075'
_audit_update_record             
;
2016-08-09 deposited with the CCDC.
2016-09-26 downloaded from the CCDC.
;
#============================================================================== 
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H24 N8'
_chemical_formula_weight         352.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.567(3)
_cell_length_b                   9.4180(19)
_cell_length_c                   15.448(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.81(3)
_cell_angle_gamma                90
_cell_volume                     1806.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    5279
_cell_measurement_theta_min      1.95
_cell_measurement_theta_max      30.04

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.084
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'NONIUS KAPPA CCD'
_diffrn_measurement_method       'O-Scan    '
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10210
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.949
_diffrn_reflns_theta_max         30.042
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5279
_reflns_number_gt                3804
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'COLLECT (Bruker AXS, 1997-2009)'
_computing_cell_refinement       'DENZO/SKALEPACK (Bruker AXS, 1997-2009)'
_computing_data_reduction        'DENZO/SKALEPACK (Bruker AXS, 1997-2009)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XPMA (Zsolnai, Huttner, 1994)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0689P)²+0.6430P] 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_number_reflns         5279
_refine_ls_number_parameters     239
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1488
_refine_ls_wR_factor_gt          0.1335
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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
N1 N 0.57374(9) 0.70528(12) 0.13155(7) 0.0217(2) Uani 1 1 d . . . . .
N2 N 0.75005(9) 0.65180(12) 0.11979(7) 0.0211(2) Uani 1 1 d . . . . .
N3 N 0.40228(10) 0.77841(13) 0.15669(8) 0.0256(3) Uani 1 1 d . . . . .
N4 N 0.39454(10) 0.84744(14) 0.00540(8) 0.0290(3) Uani 1 1 d . . . . .
N5 N 0.34171(10) 0.99871(13) 0.10004(8) 0.0276(3) Uani 1 1 d . . . . .
N6 N 0.93548(10) 0.61549(13) 0.11863(8) 0.0264(3) Uani 1 1 d . . . . .
N7 N 0.87795(12) 0.66299(14) -0.03580(8) 0.0309(3) Uani 1 1 d . . . . .
N8 N 1.03130(12) 0.7472(2) 0.03120(11) 0.0608(6) Uani 1 1 d . . . . .
C1 C 0.48436(11) 0.68114(14) 0.16627(9) 0.0222(3) Uani 1 1 d . . . . .
C2 C 0.47367(12) 0.56139(15) 0.22159(9) 0.0245(3) Uani 1 1 d . . . . .
H2 H 0.4084 0.5429 0.2408 0.029 Uiso 1 1 calc R U . . .
C3 C 0.55980(12) 0.47510(15) 0.24575(9) 0.0242(3) Uani 1 1 d . . . . .
H3 H 0.5544 0.3981 0.2825 0.029 Uiso 1 1 calc R U . . .
C4 C 0.65775(11) 0.50356(14) 0.21449(8) 0.0214(3) Uani 1 1 d . . . . .
C5 C 0.75398(12) 0.42770(15) 0.24049(9) 0.0236(3) Uani 1 1 d . . . . .
H5 H 0.7555 0.3531 0.2801 0.028 Uiso 1 1 calc R U . . .
C6 C 0.84478(12) 0.46380(15) 0.20748(9) 0.0241(3) Uani 1 1 d . . . . .
H6 H 0.9090 0.4155 0.2250 0.029 Uiso 1 1 calc R U . . .
C7 C 0.83963(11) 0.57715(14) 0.14546(8) 0.0223(3) Uani 1 1 d . . . . .
C8 C 0.65978(11) 0.61753(14) 0.15484(8) 0.0203(3) Uani 1 1 d . . . . .
C9 C 0.38481(11) 0.86774(15) 0.09072(9) 0.0232(3) Uani 1 1 d . . . . .
C10 C 0.34574(13) 0.96587(18) -0.04811(10) 0.0324(3) Uani 1 1 d . . . . .
H10A H 0.2754 0.9402 -0.0793 0.039 Uiso 1 1 calc R U . . .
H10B H 0.3913 0.9962 -0.0900 0.039 Uiso 1 1 calc R U . . .
C11 C 0.33682(13) 1.08051(17) 0.01934(10) 0.0316(3) Uani 1 1 d . . . . .
H11A H 0.3961 1.1473 0.0229 0.038 Uiso 1 1 calc R U . . .
H11B H 0.2693 1.1317 0.0061 0.038 Uiso 1 1 calc R U . . .
C12 C 0.39724(15) 0.70848(19) -0.03438(11) 0.0376(4) Uani 1 1 d . . . . .
H12A H 0.4236 0.6400 0.0098 0.056 Uiso 1 1 calc R U . . .
H12B H 0.4440 0.7109 -0.0780 0.056 Uiso 1 1 calc R U . . .
H12C H 0.3259 0.6824 -0.0613 0.056 Uiso 1 1 calc R U . . .
C13 C 0.35621(15) 1.07101(19) 0.18355(11) 0.0372(4) Uani 1 1 d . . . . .
H13A H 0.3543 1.0031 0.2296 0.056 Uiso 1 1 calc R U . . .
H13B H 0.2995 1.1391 0.1843 0.056 Uiso 1 1 calc R U . . .
H13C H 0.4244 1.1189 0.1922 0.056 Uiso 1 1 calc R U . . .
C14 C 0.94301(12) 0.67208(16) 0.04302(10) 0.0266(3) Uani 1 1 d . . . . .
C15 C 0.92846(14) 0.7232(3) -0.10478(13) 0.0576(6) Uani 1 1 d . . . . .
H15A H 0.8815 0.7919 -0.1383 0.069 Uiso 1 1 calc R U . . .
H15B H 0.9468 0.6499 -0.1441 0.069 Uiso 1 1 calc R U . . .
C16 C 1.02855(15) 0.79411(18) -0.05744(12) 0.0384(4) Uani 1 1 d . . . . .
H16A H 1.0922 0.7634 -0.0807 0.046 Uiso 1 1 calc R U . . .
H16B H 1.0230 0.8967 -0.0616 0.046 Uiso 1 1 calc R U . . .
C17 C 0.79289(15) 0.55944(18) -0.05640(10) 0.0362(4) Uani 1 1 d . . . . .
H17A H 0.8099 0.4762 -0.0211 0.054 Uiso 1 1 calc R U . . .
H17B H 0.7861 0.5344 -0.1172 0.054 Uiso 1 1 calc R U . . .
H17C H 0.7262 0.5990 -0.0445 0.054 Uiso 1 1 calc R U . . .
C18 C 1.11139(13) 0.79666(19) 0.10156(13) 0.0382(4) Uani 1 1 d . . . . .
H18A H 1.1103 0.8985 0.1034 0.057 Uiso 1 1 calc R U . . .
H18B H 1.1813 0.7649 0.0921 0.057 Uiso 1 1 calc R U . . .
H18C H 1.0960 0.7595 0.1562 0.057 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
N1 C1 1.3364(18) . ?
N1 C8 1.3647(18) . ?
N2 C7 1.3349(18) . ?
N2 C8 1.3683(18) . ?
N3 C9 1.3138(18) . ?
N3 C1 1.3705(18) . ?
N4 C9 1.3557(19) . ?
N4 C12 1.448(2) . ?
N4 C10 1.466(2) . ?
N5 C9 1.3636(19) . ?
N5 C13 1.445(2) . ?
N5 C11 1.4588(18) . ?
N6 C14 1.3004(19) . ?
N6 C7 1.3806(19) . ?
N7 C14 1.361(2) . ?
N7 C15 1.438(2) . ?
N7 C17 1.446(2) . ?
N8 C14 1.352(2) . ?
N8 C16 1.434(2) . ?
N8 C18 1.441(3) . ?
C1 C2 1.4337(19) . ?
C2 C3 1.359(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.415(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.409(2) . ?
C4 C8 1.4174(18) . ?
C5 C6 1.362(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.4293(19) . ?
C6 H6 0.9300 . ?
C10 C11 1.516(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C15 C16 1.510(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C8 118.16(11) . . ?
C7 N2 C8 118.09(12) . . ?
C9 N3 C1 123.05(12) . . ?
C9 N4 C12 123.46(13) . . ?
C9 N4 C10 110.41(13) . . ?
C12 N4 C10 118.90(12) . . ?
C9 N5 C13 121.51(12) . . ?
C9 N5 C11 110.66(12) . . ?
C13 N5 C11 119.80(13) . . ?
C14 N6 C7 124.31(13) . . ?
C14 N7 C15 111.42(14) . . ?
C14 N7 C17 124.17(13) . . ?
C15 N7 C17 119.90(15) . . ?
C14 N8 C16 112.96(15) . . ?
C14 N8 C18 124.07(15) . . ?
C16 N8 C18 122.18(16) . . ?
N1 C1 N3 120.53(12) . . ?
N1 C1 C2 122.30(13) . . ?
N3 C1 C2 116.90(12) . . ?
C3 C2 C1 119.39(13) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 119.39(13) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 124.06(12) . . ?
C5 C4 C8 117.98(13) . . ?
C3 C4 C8 117.94(13) . . ?
C6 C5 C4 119.88(13) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 118.87(13) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
N2 C7 N6 120.53(12) . . ?
N2 C7 C6 122.82(13) . . ?
N6 C7 C6 116.40(12) . . ?
N1 C8 N2 115.10(12) . . ?
N1 C8 C4 122.52(13) . . ?
N2 C8 C4 122.30(12) . . ?
N3 C9 N4 129.39(14) . . ?
N3 C9 N5 121.28(13) . . ?
N4 C9 N5 109.07(12) . . ?
N4 C10 C11 102.88(11) . . ?
N4 C10 H10A 111.2 . . ?
C11 C10 H10A 111.2 . . ?
N4 C10 H10B 111.2 . . ?
C11 C10 H10B 111.2 . . ?
H10A C10 H10B 109.1 . . ?
N5 C11 C10 102.32(12) . . ?
N5 C11 H11A 111.3 . . ?
C10 C11 H11A 111.3 . . ?
N5 C11 H11B 111.3 . . ?
C10 C11 H11B 111.3 . . ?
H11A C11 H11B 109.2 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N5 C13 H13A 109.5 . . ?
N5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N6 C14 N8 120.67(14) . . ?
N6 C14 N7 131.39(14) . . ?
N8 C14 N7 107.75(13) . . ?
N7 C15 C16 104.18(15) . . ?
N7 C15 H15A 110.9 . . ?
C16 C15 H15A 110.9 . . ?
N7 C15 H15B 110.9 . . ?
C16 C15 H15B 110.9 . . ?
H15A C15 H15B 108.9 . . ?
N8 C16 C15 102.87(14) . . ?
N8 C16 H16A 111.2 . . ?
C15 C16 H16A 111.2 . . ?
N8 C16 H16B 111.2 . . ?
C15 C16 H16B 111.2 . . ?
H16A C16 H16B 109.1 . . ?
N7 C17 H17A 109.5 . . ?
N7 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N7 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N8 C18 H18A 109.5 . . ?
N8 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N8 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N1 C1 N3 169.35(12) . . . . ?
C8 N1 C1 C2 -4.52(19) . . . . ?
C9 N3 C1 N1 26.4(2) . . . . ?
C9 N3 C1 C2 -159.37(13) . . . . ?
N1 C1 C2 C3 5.5(2) . . . . ?
N3 C1 C2 C3 -168.63(13) . . . . ?
C1 C2 C3 C4 -1.2(2) . . . . ?
C2 C3 C4 C5 175.06(13) . . . . ?
C2 C3 C4 C8 -3.4(2) . . . . ?
C3 C4 C5 C6 -179.31(13) . . . . ?
C8 C4 C5 C6 -0.8(2) . . . . ?
C4 C5 C6 C7 -1.1(2) . . . . ?
C8 N2 C7 N6 -173.91(12) . . . . ?
C8 N2 C7 C6 0.07(19) . . . . ?
C14 N6 C7 N2 -33.3(2) . . . . ?
C14 N6 C7 C6 152.38(14) . . . . ?
C5 C6 C7 N2 1.6(2) . . . . ?
C5 C6 C7 N6 175.81(13) . . . . ?
C1 N1 C8 N2 -177.38(12) . . . . ?
C1 N1 C8 C4 -0.47(19) . . . . ?
C7 N2 C8 N1 174.75(11) . . . . ?
C7 N2 C8 C4 -2.17(19) . . . . ?
C5 C4 C8 N1 -174.13(12) . . . . ?
C3 C4 C8 N1 4.46(19) . . . . ?
C5 C4 C8 N2 2.56(19) . . . . ?
C3 C4 C8 N2 -178.85(12) . . . . ?
C1 N3 C9 N4 37.5(2) . . . . ?
C1 N3 C9 N5 -149.09(14) . . . . ?
C12 N4 C9 N3 18.5(2) . . . . ?
C10 N4 C9 N3 168.30(14) . . . . ?
C12 N4 C9 N5 -155.50(14) . . . . ?
C10 N4 C9 N5 -5.73(16) . . . . ?
C13 N5 C9 N3 27.7(2) . . . . ?
C11 N5 C9 N3 176.36(13) . . . . ?
C13 N5 C9 N4 -157.71(14) . . . . ?
C11 N5 C9 N4 -9.04(16) . . . . ?
C9 N4 C10 C11 17.10(16) . . . . ?
C12 N4 C10 C11 168.43(14) . . . . ?
C9 N5 C11 C10 19.03(16) . . . . ?
C13 N5 C11 C10 168.30(13) . . . . ?
N4 C10 C11 N5 -20.75(15) . . . . ?
C7 N6 C14 N8 158.70(17) . . . . ?
C7 N6 C14 N7 -26.9(3) . . . . ?
C16 N8 C14 N6 176.37(15) . . . . ?
C18 N8 C14 N6 -13.7(3) . . . . ?
C16 N8 C14 N7 0.8(2) . . . . ?
C18 N8 C14 N7 170.72(18) . . . . ?
C15 N7 C14 N6 -169.63(18) . . . . ?
C17 N7 C14 N6 -13.6(3) . . . . ?
C15 N7 C14 N8 5.3(2) . . . . ?
C17 N7 C14 N8 161.33(17) . . . . ?
C14 N7 C15 C16 -8.8(2) . . . . ?
C17 N7 C15 C16 -165.95(15) . . . . ?
C14 N8 C16 C15 -6.0(2) . . . . ?
C18 N8 C16 C15 -176.2(2) . . . . ?
N7 C15 C16 N8 8.5(2) . . . . ?

_refine_diff_density_max         0.502
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_ck413n
_database_code_depnum_ccdc_archive 'CCDC 1498076'
_audit_update_record             
;
2016-08-09 deposited with the CCDC.
2016-09-26 downloaded from the CCDC.
;
#============================================================================== 
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H66 B4 Cl4 Cu4 F16 N18'
_chemical_formula_weight         1566.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.3220(17)
_cell_length_b                   12.133(2)
_cell_length_c                   16.453(3)
_cell_angle_alpha                108.68(3)
_cell_angle_beta                 100.32(3)
_cell_angle_gamma                92.76(3)
_cell_volume                     1538.4(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    100
_cell_measurement_reflns_used    11687
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      33.14

_exptl_crystal_description       'Box shaped'
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_F_000             792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    1.635
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'NONIUS KAPPA CCD'
_diffrn_measurement_method       'O-Scan    '
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21387
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.504
_diffrn_reflns_theta_max         33.142
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11687
_reflns_number_gt                9252
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'COLLECT (Bruker AXS, 1997-2009)'
_computing_cell_refinement       'DENZO/SKALEPACK (Bruker AXS, 1997-2009)'
_computing_data_reduction        'DENZO/SKALEPACK (Bruker AXS, 1997-2009)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XPMA (Zsolnai, Huttner, 1994)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0505P)²+1.1297P] 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_number_reflns         11687
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.1056
_refine_ls_wR_factor_gt          0.0973
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.01916(3) 0.95979(2) 0.42303(2) 0.01153(5) Uani 1 1 d . . . . .
Cu2 Cu -0.14072(3) 0.89734(2) 0.26978(2) 0.01310(5) Uani 1 1 d . . . . .
F1 F 0.16740(15) 0.66816(10) 0.08591(8) 0.0256(2) Uani 1 1 d . . . . .
F2 F 0.25728(17) 0.83684(13) 0.06733(9) 0.0315(3) Uani 1 1 d . . . . .
F3 F 0.27321(16) 0.83013(12) 0.20445(8) 0.0276(3) Uani 1 1 d . . . . .
F4 F 0.02221(15) 0.82616(11) 0.11976(10) 0.0308(3) Uani 1 1 d . . . . .
F5 F 0.39550(19) 0.26897(13) 0.12661(9) 0.0378(3) Uani 1 1 d . . . . .
F6 F 0.61573(19) 0.33519(13) 0.24155(11) 0.0414(4) Uani 1 1 d . . . . .
F7 F 0.4969(2) 0.46184(13) 0.17931(11) 0.0450(4) Uani 1 1 d . . . . .
F8 F 0.3613(2) 0.38239(15) 0.26028(12) 0.0506(4) Uani 1 1 d . . . . .
N1 N 0.00316(17) 1.12398(12) 0.42433(9) 0.0114(2) Uani 1 1 d . . . . .
N2 N -0.08287(17) 0.80728(12) 0.42337(9) 0.0113(2) Uani 1 1 d . . . . .
N3 N -0.10676(18) 1.05288(12) 0.27531(9) 0.0132(3) Uani 1 1 d . . . . .
N4 N -0.27522(18) 1.02820(13) 0.14060(9) 0.0147(3) Uani 1 1 d . . . . .
N5 N 0.00009(18) 1.09797(13) 0.16408(10) 0.0147(3) Uani 1 1 d . . . . .
N6 N -0.16032(18) 0.74408(12) 0.27083(9) 0.0126(2) Uani 1 1 d . . . . .
N7 N -0.0512(2) 0.57634(14) 0.19209(10) 0.0173(3) Uani 1 1 d . . . . .
N8 N -0.27078(19) 0.64630(13) 0.12280(9) 0.0157(3) Uani 1 1 d . . . . .
N9 N 0.2542(2) 0.92777(15) 0.41617(11) 0.0208(3) Uani 1 1 d . . . . .
B1 B 0.1799(3) 0.79004(19) 0.11933(14) 0.0192(4) Uani 1 1 d . . . . .
B2 B 0.4676(3) 0.3623(2) 0.20129(17) 0.0294(5) Uani 1 1 d . . . . .
C1 C -0.0361(2) 1.14571(15) 0.34798(11) 0.0137(3) Uani 1 1 d . . . . .
C2 C -0.0120(2) 1.26110(15) 0.34392(12) 0.0175(3) Uani 1 1 d . . . . .
H2 H -0.0475 1.2751 0.2916 0.021 Uiso 1 1 calc R U . . .
C3 C 0.0633(2) 1.35025(15) 0.41745(12) 0.0177(3) Uani 1 1 d . . . . .
H3 H 0.0876 1.4244 0.4146 0.021 Uiso 1 1 calc R U . . .
C4 C 0.1045(2) 1.32990(14) 0.49799(11) 0.0140(3) Uani 1 1 d . . . . .
C5 C 0.1801(2) 1.41799(15) 0.57773(12) 0.0165(3) Uani 1 1 d . . . . .
H5 H 0.2142 1.4923 0.5780 0.020 Uiso 1 1 calc R U . . .
C6 C -0.2029(2) 0.60580(15) 0.34618(11) 0.0153(3) Uani 1 1 d . . . . .
H6 H -0.2552 0.5489 0.2938 0.018 Uiso 1 1 calc R U . . .
C7 C -0.1457(2) 0.71905(14) 0.34749(10) 0.0120(3) Uani 1 1 d . . . . .
C8 C 0.0644(2) 1.21639(14) 0.49964(10) 0.0117(3) Uani 1 1 d . . . . .
C9 C -0.1260(2) 1.06282(14) 0.19320(11) 0.0128(3) Uani 1 1 d . . . . .
C10 C -0.4247(2) 1.04289(17) 0.17608(13) 0.0196(3) Uani 1 1 d . . . . .
H10A H -0.3958 1.0786 0.2387 0.029 Uiso 1 1 calc R U . . .
H10B H -0.4864 0.9678 0.1613 0.029 Uiso 1 1 calc R U . . .
H10C H -0.4902 1.0920 0.1515 0.029 Uiso 1 1 calc R U . . .
C11 C -0.2978(2) 0.96897(18) 0.04587(12) 0.0205(3) Uani 1 1 d . . . . .
H11A H -0.3183 1.0249 0.0162 0.031 Uiso 1 1 calc R U . . .
H11B H -0.3896 0.9093 0.0265 0.031 Uiso 1 1 calc R U . . .
H11C H -0.2003 0.9340 0.0329 0.031 Uiso 1 1 calc R U . . .
C12 C -0.0225(2) 1.15356(17) 0.09672(12) 0.0198(3) Uani 1 1 d . . . . .
H12A H -0.0192 1.0968 0.0410 0.030 Uiso 1 1 calc R U . . .
H12B H 0.0638 1.2163 0.1112 0.030 Uiso 1 1 calc R U . . .
H12C H -0.1268 1.1841 0.0937 0.030 Uiso 1 1 calc R U . . .
C13 C 0.1712(2) 1.09399(17) 0.20374(13) 0.0203(3) Uani 1 1 d . . . . .
H13A H 0.2216 1.1720 0.2374 0.031 Uiso 1 1 calc R U . . .
H13B H 0.2301 1.0597 0.1584 0.031 Uiso 1 1 calc R U . . .
H13C H 0.1739 1.0476 0.2415 0.031 Uiso 1 1 calc R U . . .
C14 C -0.1618(2) 0.65348(14) 0.19470(11) 0.0135(3) Uani 1 1 d . . . . .
C15 C -0.0891(3) 0.45383(18) 0.13580(14) 0.0287(4) Uani 1 1 d . . . . .
H15A H -0.2038 0.4385 0.1087 0.043 Uiso 1 1 calc R U . . .
H15B H -0.0637 0.4041 0.1704 0.043 Uiso 1 1 calc R U . . .
H15C H -0.0246 0.4383 0.0913 0.043 Uiso 1 1 calc R U . . .
C16 C 0.1077(2) 0.60498(19) 0.25266(13) 0.0230(4) Uani 1 1 d . . . . .
H16A H 0.1292 0.6883 0.2808 0.035 Uiso 1 1 calc R U . . .
H16B H 0.1923 0.5775 0.2209 0.035 Uiso 1 1 calc R U . . .
H16C H 0.1063 0.5680 0.2961 0.035 Uiso 1 1 calc R U . . .
C17 C -0.2386(3) 0.59869(18) 0.03409(12) 0.0222(4) Uani 1 1 d . . . . .
H17A H -0.1248 0.5863 0.0376 0.033 Uiso 1 1 calc R U . . .
H17B H -0.2637 0.6530 0.0034 0.033 Uiso 1 1 calc R U . . .
H17C H -0.3060 0.5256 0.0032 0.033 Uiso 1 1 calc R U . . .
C18 C -0.4239(2) 0.69960(18) 0.12866(13) 0.0225(4) Uani 1 1 d . . . . .
H18A H -0.4566 0.7001 0.1818 0.034 Uiso 1 1 calc R U . . .
H18B H -0.5082 0.6552 0.0793 0.034 Uiso 1 1 calc R U . . .
H18C H -0.4075 0.7785 0.1287 0.034 Uiso 1 1 calc R U . . .
C19 C 0.3728(2) 0.89474(18) 0.39764(13) 0.0207(3) Uani 1 1 d . . . . .
C20 C 0.5231(3) 0.8530(2) 0.37337(15) 0.0316(5) Uani 1 1 d . . . . .
H20A H 0.5242 0.7727 0.3703 0.047 Uiso 1 1 calc R U . . .
H20B H 0.6157 0.8996 0.4165 0.047 Uiso 1 1 calc R U . . .
H20C H 0.5293 0.8591 0.3172 0.047 Uiso 1 1 calc R U . . .
Cl1 Cl 0.61989(10) 0.38920(6) 0.53750(4) 0.04890(18) Uani 1 1 d . . . . .
Cl2 Cl 0.45208(8) 0.16932(5) 0.40799(4) 0.03348(12) Uani 1 1 d . . . . .
C21 C 0.5531(4) 0.3081(2) 0.42469(17) 0.0428(6) Uani 1 1 d . . . . .
H21A H 0.4789 0.3513 0.3974 0.051 Uiso 1 1 calc R U . . .
H21B H 0.6472 0.2984 0.3968 0.051 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 1.9965(15) . ?
Cu1 N2 2.0005(15) . ?
Cu1 N9 2.0284(17) . ?
Cu1 Cu2 2.4857(10) . ?
Cu1 Cu1 2.4910(8) 2_576 ?
Cu2 N6 1.8647(15) . ?
Cu2 N3 1.8652(15) . ?
F1 B1 1.394(2) . ?
F2 B1 1.394(2) . ?
F3 B1 1.392(2) . ?
F4 B1 1.404(3) . ?
F5 B2 1.390(3) . ?
F6 B2 1.397(3) . ?
F7 B2 1.390(3) . ?
F8 B2 1.401(3) . ?
N1 C1 1.352(2) . ?
N1 C8 1.372(2) . ?
N2 C7 1.354(2) . ?
N2 C8 1.370(2) 2_576 ?
N3 C1 1.366(2) . ?
N3 C9 1.376(2) . ?
N4 C9 1.342(2) . ?
N4 C10 1.461(2) . ?
N4 C11 1.465(2) . ?
N5 C9 1.334(2) . ?
N5 C12 1.461(2) . ?
N5 C13 1.466(2) . ?
N6 C14 1.374(2) . ?
N6 C7 1.375(2) . ?
N7 C14 1.340(2) . ?
N7 C16 1.458(3) . ?
N7 C15 1.461(3) . ?
N8 C14 1.331(2) . ?
N8 C18 1.461(2) . ?
N8 C17 1.467(2) . ?
N9 C19 1.138(2) . ?
C1 C2 1.429(2) . ?
C2 C3 1.361(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.410(2) . ?
C3 H3 0.9300 . ?
C4 C8 1.411(2) . ?
C4 C5 1.414(2) . ?
C5 C6 1.356(2) 2_576 ?
C5 H5 0.9300 . ?
C6 C5 1.356(2) 2_576 ?
C6 C7 1.425(2) . ?
C6 H6 0.9300 . ?
C8 N2 1.370(2) 2_576 ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.447(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
Cl1 C21 1.769(3) . ?
Cl2 C21 1.761(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 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 Cu1 N2 150.93(6) . . ?
N1 Cu1 N9 106.68(7) . . ?
N2 Cu1 N9 102.38(7) . . ?
N1 Cu1 Cu2 86.59(5) . . ?
N2 Cu1 Cu2 84.31(5) . . ?
N9 Cu1 Cu2 106.85(6) . . ?
N1 Cu1 Cu1 84.04(5) . 2_576 ?
N2 Cu1 Cu1 85.68(5) . 2_576 ?
N9 Cu1 Cu1 112.47(6) . 2_576 ?
Cu2 Cu1 Cu1 140.64(2) . 2_576 ?
N6 Cu2 N3 175.67(6) . . ?
N6 Cu2 Cu1 88.65(6) . . ?
N3 Cu2 Cu1 87.42(6) . . ?
C1 N1 C8 118.42(14) . . ?
C1 N1 Cu1 119.91(11) . . ?
C8 N1 Cu1 120.26(11) . . ?
C7 N2 C8 118.35(14) . 2_576 ?
C7 N2 Cu1 121.12(11) . . ?
C8 N2 Cu1 119.58(11) 2_576 . ?
C1 N3 C9 120.38(15) . . ?
C1 N3 Cu2 126.24(12) . . ?
C9 N3 Cu2 111.88(11) . . ?
C9 N4 C10 121.21(15) . . ?
C9 N4 C11 122.38(15) . . ?
C10 N4 C11 116.35(15) . . ?
C9 N5 C12 122.20(15) . . ?
C9 N5 C13 122.01(15) . . ?
C12 N5 C13 115.52(15) . . ?
C14 N6 C7 118.05(14) . . ?
C14 N6 Cu2 118.90(11) . . ?
C7 N6 Cu2 122.14(11) . . ?
C14 N7 C16 122.25(16) . . ?
C14 N7 C15 122.27(17) . . ?
C16 N7 C15 115.08(17) . . ?
C14 N8 C18 121.01(15) . . ?
C14 N8 C17 123.22(16) . . ?
C18 N8 C17 115.35(16) . . ?
C19 N9 Cu1 167.22(17) . . ?
F3 B1 F2 108.72(17) . . ?
F3 B1 F1 109.92(17) . . ?
F2 B1 F1 109.41(17) . . ?
F3 B1 F4 109.44(17) . . ?
F2 B1 F4 109.80(17) . . ?
F1 B1 F4 109.54(17) . . ?
F7 B2 F5 110.06(19) . . ?
F7 B2 F6 109.5(2) . . ?
F5 B2 F6 110.2(2) . . ?
F7 B2 F8 110.2(2) . . ?
F5 B2 F8 108.6(2) . . ?
F6 B2 F8 108.3(2) . . ?
N1 C1 N3 116.80(15) . . ?
N1 C1 C2 121.77(15) . . ?
N3 C1 C2 121.37(15) . . ?
C3 C2 C1 119.28(16) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 119.81(16) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C8 118.33(16) . . ?
C3 C4 C5 123.47(16) . . ?
C8 C4 C5 118.18(15) . . ?
C6 C5 C4 120.01(16) 2_576 . ?
C6 C5 H5 120.0 2_576 . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 119.18(16) 2_576 . ?
C5 C6 H6 120.4 2_576 . ?
C7 C6 H6 120.4 . . ?
N2 C7 N6 117.44(15) . . ?
N2 C7 C6 122.00(15) . . ?
N6 C7 C6 120.49(15) . . ?
N2 C8 N1 116.34(14) 2_576 . ?
N2 C8 C4 121.84(15) 2_576 . ?
N1 C8 C4 121.81(15) . . ?
N5 C9 N4 120.59(16) . . ?
N5 C9 N3 121.94(15) . . ?
N4 C9 N3 117.32(15) . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 H12A 109.5 . . ?
N5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N5 C13 H13A 109.5 . . ?
N5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N8 C14 N7 120.56(16) . . ?
N8 C14 N6 118.85(15) . . ?
N7 C14 N6 120.54(16) . . ?
N7 C15 H15A 109.5 . . ?
N7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N7 C16 H16A 109.5 . . ?
N7 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N7 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N8 C17 H17A 109.5 . . ?
N8 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N8 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N8 C18 H18A 109.5 . . ?
N8 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N8 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N9 C19 C20 179.5(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Cl2 C21 Cl1 111.77(14) . . ?
Cl2 C21 H21A 109.3 . . ?
Cl1 C21 H21A 109.3 . . ?
Cl2 C21 H21B 109.3 . . ?
Cl1 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?

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 Cu2 N3 C1 -6.83(14) . . . . ?
Cu1 Cu2 N3 C9 159.07(11) . . . . ?
Cu1 Cu2 N6 C14 -146.02(13) . . . . ?
Cu1 Cu2 N6 C7 22.81(13) . . . . ?
C8 N1 C1 N3 -175.82(14) . . . . ?
Cu1 N1 C1 N3 17.7(2) . . . . ?
C8 N1 C1 C2 1.4(2) . . . . ?
Cu1 N1 C1 C2 -165.14(13) . . . . ?
C9 N3 C1 N1 -169.42(15) . . . . ?
Cu2 N3 C1 N1 -4.6(2) . . . . ?
C9 N3 C1 C2 13.4(2) . . . . ?
Cu2 N3 C1 C2 178.18(13) . . . . ?
N1 C1 C2 C3 4.9(3) . . . . ?
N3 C1 C2 C3 -178.06(17) . . . . ?
C1 C2 C3 C4 -5.1(3) . . . . ?
C2 C3 C4 C8 -0.5(3) . . . . ?
C2 C3 C4 C5 -178.78(18) . . . . ?
C3 C4 C5 C6 174.22(18) . . . 2_576 ?
C8 C4 C5 C6 -4.1(3) . . . 2_576 ?
C8 N2 C7 N6 -178.81(14) 2_576 . . . ?
Cu1 N2 C7 N6 -10.0(2) . . . . ?
C8 N2 C7 C6 4.4(2) 2_576 . . . ?
Cu1 N2 C7 C6 173.19(12) . . . . ?
C14 N6 C7 N2 155.48(15) . . . . ?
Cu2 N6 C7 N2 -13.4(2) . . . . ?
C14 N6 C7 C6 -27.7(2) . . . . ?
Cu2 N6 C7 C6 163.39(13) . . . . ?
C5 C6 C7 N2 -6.3(3) 2_576 . . . ?
C5 C6 C7 N6 177.04(16) 2_576 . . . ?
C1 N1 C8 N2 172.03(15) . . . 2_576 ?
Cu1 N1 C8 N2 -21.51(19) . . . 2_576 ?
C1 N1 C8 C4 -7.3(2) . . . . ?
Cu1 N1 C8 C4 159.15(13) . . . . ?
C3 C4 C8 N2 -172.35(16) . . . 2_576 ?
C5 C4 C8 N2 6.0(2) . . . 2_576 ?
C3 C4 C8 N1 7.0(2) . . . . ?
C5 C4 C8 N1 -174.67(16) . . . . ?
C12 N5 C9 N4 29.8(2) . . . . ?
C13 N5 C9 N4 -156.45(16) . . . . ?
C12 N5 C9 N3 -154.70(16) . . . . ?
C13 N5 C9 N3 19.1(2) . . . . ?
C10 N4 C9 N5 -150.33(17) . . . . ?
C11 N4 C9 N5 32.7(3) . . . . ?
C10 N4 C9 N3 34.0(2) . . . . ?
C11 N4 C9 N3 -143.01(17) . . . . ?
C1 N3 C9 N5 54.3(2) . . . . ?
Cu2 N3 C9 N5 -112.51(16) . . . . ?
C1 N3 C9 N4 -130.03(17) . . . . ?
Cu2 N3 C9 N4 63.13(18) . . . . ?
C18 N8 C14 N7 158.34(17) . . . . ?
C17 N8 C14 N7 -29.5(3) . . . . ?
C18 N8 C14 N6 -24.2(2) . . . . ?
C17 N8 C14 N6 147.99(17) . . . . ?
C16 N7 C14 N8 153.10(17) . . . . ?
C15 N7 C14 N8 -34.6(3) . . . . ?
C16 N7 C14 N6 -24.3(3) . . . . ?
C15 N7 C14 N6 148.02(18) . . . . ?
C7 N6 C14 N8 136.27(17) . . . . ?
Cu2 N6 C14 N8 -54.4(2) . . . . ?
C7 N6 C14 N7 -46.3(2) . . . . ?
Cu2 N6 C14 N7 123.02(15) . . . . ?

_refine_diff_density_max         2.090
_refine_diff_density_min         -1.384
_refine_diff_density_rms         0.100

####################################################################### 
# 
# 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_ck456
_database_code_depnum_ccdc_archive 'CCDC 1498077'
_audit_update_record             
;
2016-09-23 deposited with the CCDC.
2016-09-26 downloaded from the CCDC.
;
#==============================================================================
# start Validation Reply Form
_vrf_PLAT230_ck456               
;
PROBLEM: Hirshfeld Test Diff for    I1     --  I2      ..       16.0 s.u.
RESPONSE: librational effects.
;
# end Validation Reply Form
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H59 Cu3 I13 N17'
_chemical_formula_weight         2594.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.331(3)
_cell_length_b                   28.599(6)
_cell_length_c                   17.554(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.43(3)
_cell_angle_gamma                90
_cell_volume                     6697(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    19527
_cell_measurement_theta_min      1.89
_cell_measurement_theta_max      30.0

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.573
_exptl_crystal_F_000             4728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    6.978
_shelx_estimated_absorpt_T_min   0.421
_shelx_estimated_absorpt_T_max   0.542
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.421
_exptl_absorpt_correction_T_max  0.542
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'NONIUS KAPPA CCD'
_diffrn_measurement_method       'O-Scan    '
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            135469
_diffrn_reflns_av_unetI/netI     0.1335
_diffrn_reflns_av_R_equivalents  0.1486
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.892
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             19527
_reflns_number_gt                9679
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'COLLECT (Bruker AXS, 1997-2009)'
_computing_cell_refinement       'DENZO/SKALEPACK (Bruker AXS, 1997-2009)'
_computing_data_reduction        'DENZO/SKALEPACK (Bruker AXS, 1997-2009)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XPMA (Zsolnai, Huttner, 1994)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

_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)+(0.0254P)²+10.3723P] 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_number_reflns         19527
_refine_ls_number_parameters     660
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1588
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.0994
_refine_ls_wR_factor_gt          0.0766
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_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
I1 I 0.76068(4) -0.02395(2) 0.98214(3) 0.03097(13) Uani 1 1 d . . . . .
I2 I 0.74746(4) 0.06272(2) 1.08637(3) 0.03093(13) Uani 1 1 d . . . . .
I3 I 0.73927(4) 0.14308(2) 1.17336(4) 0.04084(15) Uani 1 1 d . . . . .
I4 I 0.72296(4) 0.25330(2) 0.28094(3) 0.03375(14) Uani 1 1 d . . . . .
I5 I 0.70982(4) 0.23782(2) 0.44332(3) 0.02835(13) Uani 1 1 d . . . . .
I6 I 0.69609(4) 0.22846(2) 0.60421(3) 0.03444(14) Uani 1 1 d . . . . .
I7 I 0.63769(4) 0.25812(2) 0.81471(4) 0.03771(15) Uani 1 1 d . . . . .
I8 I 0.45923(4) 0.23063(2) 0.69073(3) 0.03449(14) Uani 1 1 d . . . . .
I9 I 0.25753(4) 0.20264(3) 0.55575(4) 0.05012(18) Uani 1 1 d . . . . .
I10 I 0.71826(4) 0.04649(2) 0.83211(4) 0.03401(14) Uani 1 1 d . . . . .
I11 I 0.67789(5) 0.11524(2) 0.71397(4) 0.04853(17) Uani 1 1 d . . . . .
I12 I 0.32583(5) 0.01958(3) 0.42820(5) 0.0636(2) Uani 1 1 d . . . . .
I13 I 0.28989(4) 0.10724(3) 0.48437(4) 0.05054(19) Uani 1 1 d . . . . .
Cu1 Cu 0.5000 0.0000 1.0000 0.0248(3) Uani 1 2 d S . P . .
Cu2 Cu 0.53604(7) -0.06060(3) 0.91470(6) 0.0281(2) Uani 1 1 d . . . . .
Cu3 Cu 1.0000 0.0000 1.0000 0.0348(4) Uani 1 2 d S . P . .
Cu4 Cu 0.99162(7) 0.05097(3) 0.88669(6) 0.0282(2) Uani 1 1 d . . . . .
N1 N 0.4570(4) 0.0440(2) 0.9101(4) 0.0219(14) Uani 1 1 d . . . . .
N2 N 0.4855(4) -0.0153(2) 0.8290(4) 0.0238(15) Uani 1 1 d . . . . .
N3 N 0.4425(4) 0.1032(2) 0.9967(4) 0.0228(14) Uani 1 1 d . . . . .
N4 N 0.4197(4) 0.1696(2) 1.0651(4) 0.0245(15) Uani 1 1 d . . . . .
N5 N 0.5105(4) 0.1768(2) 0.9811(4) 0.0245(15) Uani 1 1 d . . . . .
N6 N 0.5326(4) -0.0740(2) 0.7640(4) 0.0245(15) Uani 1 1 d . . . . .
N7 N 0.4337(5) -0.1037(2) 0.6332(4) 0.0273(16) Uani 1 1 d . . . . .
N8 N 0.5990(5) -0.1257(2) 0.6975(4) 0.0301(16) Uani 1 1 d . . . . .
N21 N 1.0151(4) 0.0547(2) 1.0679(4) 0.0210(14) Uani 1 1 d . . . . .
N22 N 1.0236(4) 0.0049(2) 1.1742(4) 0.0235(15) Uani 1 1 d . . . . .
N23 N 1.0029(4) 0.1028(2) 0.9573(4) 0.0221(14) Uani 1 1 d . . . . .
N24 N 0.9150(4) 0.1745(2) 0.9352(4) 0.0260(15) Uani 1 1 d . . . . .
N25 N 1.0195(4) 0.1576(2) 0.8653(4) 0.0221(14) Uani 1 1 d . . . . .
N26 N 1.0268(4) -0.0490(2) 1.2714(4) 0.0258(15) Uani 1 1 d . . . . .
N27 N 0.8992(5) -0.0442(2) 1.3271(4) 0.0377(18) Uani 1 1 d . . . . .
N28 N 1.0224(5) -0.1013(2) 1.3708(4) 0.0341(17) Uani 1 1 d . . . . .
C1 C 0.4295(5) 0.0885(3) 0.9190(5) 0.0212(17) Uani 1 1 d . . . . .
C2 C 0.3848(5) 0.1175(3) 0.8485(5) 0.0261(18) Uani 1 1 d . . . . .
H2 H 0.3565 0.1461 0.8533 0.031 Uiso 1 1 calc R U . . .
C3 C 0.3841(5) 0.1031(3) 0.7751(5) 0.0264(18) Uani 1 1 d . . . . .
H3 H 0.3592 0.1229 0.7302 0.032 Uiso 1 1 calc R U . . .
C4 C 0.4204(5) 0.0584(3) 0.7650(5) 0.0233(18) Uani 1 1 d . . . . .
C5 C 0.4278(5) 0.0416(3) 0.6914(5) 0.0283(19) Uani 1 1 d . . . . .
H5 H 0.4088 0.0608 0.6455 0.034 Uiso 1 1 calc R U . . .
C6 C 0.4615(5) -0.0012(3) 0.6872(5) 0.0265(19) Uani 1 1 d . . . . .
H6 H 0.4658 -0.0119 0.6385 0.032 Uiso 1 1 calc R U . . .
C7 C 0.4912(5) -0.0308(3) 0.7583(5) 0.0254(19) Uani 1 1 d . . . . .
C8 C 0.4533(5) 0.0296(3) 0.8345(5) 0.0241(18) Uani 1 1 d . . . . .
C9 C 0.4577(5) 0.1497(3) 1.0127(5) 0.0243(18) Uani 1 1 d . . . . .
C10 C 0.4714(6) 0.2045(3) 1.1242(5) 0.033(2) Uani 1 1 d . . . . .
H10A H 0.5351 0.2110 1.1201 0.050 Uiso 1 1 calc R U . . .
H10B H 0.4815 0.1933 1.1782 0.050 Uiso 1 1 calc R U . . .
H10C H 0.4321 0.2326 1.1138 0.050 Uiso 1 1 calc R U . . .
C11 C 0.3343(5) 0.1485(3) 1.0783(5) 0.0294(19) Uani 1 1 d . . . . .
H11A H 0.2971 0.1298 1.0317 0.044 Uiso 1 1 calc R U . . .
H11B H 0.2918 0.1727 1.0855 0.044 Uiso 1 1 calc R U . . .
H11C H 0.3577 0.1293 1.1263 0.044 Uiso 1 1 calc R U . . .
C12 C 0.4888(6) 0.2260(3) 0.9643(6) 0.038(2) Uani 1 1 d . . . . .
H12A H 0.4763 0.2321 0.9077 0.057 Uiso 1 1 calc R U . . .
H12B H 0.5450 0.2442 0.9979 0.057 Uiso 1 1 calc R U . . .
H12C H 0.4307 0.2342 0.9763 0.057 Uiso 1 1 calc R U . . .
C13 C 0.5867(5) 0.1584(3) 0.9520(5) 0.034(2) Uani 1 1 d . . . . .
H13A H 0.6008 0.1264 0.9690 0.051 Uiso 1 1 calc R U . . .
H13B H 0.6468 0.1766 0.9744 0.051 Uiso 1 1 calc R U . . .
H13C H 0.5624 0.1600 0.8933 0.051 Uiso 1 1 calc R U . . .
C14 C 0.5203(6) -0.0995(3) 0.6977(5) 0.0250(18) Uani 1 1 d . . . . .
C15 C 0.4285(6) -0.1117(3) 0.5493(5) 0.0300(19) Uani 1 1 d . . . . .
H15A H 0.3913 -0.0869 0.5146 0.045 Uiso 1 1 calc R U . . .
H15B H 0.3958 -0.1410 0.5298 0.045 Uiso 1 1 calc R U . . .
H15C H 0.4951 -0.1125 0.5485 0.045 Uiso 1 1 calc R U . . .
C16 C 0.3373(5) -0.0938(3) 0.6405(5) 0.031(2) Uani 1 1 d . . . . .
H16A H 0.3461 -0.0917 0.6973 0.047 Uiso 1 1 calc R U . . .
H16B H 0.2909 -0.1185 0.6151 0.047 Uiso 1 1 calc R U . . .
H16C H 0.3114 -0.0647 0.6138 0.047 Uiso 1 1 calc R U . . .
C17 C 0.7026(5) -0.1121(3) 0.7442(5) 0.030(2) Uani 1 1 d . . . . .
H17A H 0.7035 -0.0818 0.7680 0.046 Uiso 1 1 calc R U . . .
H17B H 0.7397 -0.1110 0.7085 0.046 Uiso 1 1 calc R U . . .
H17C H 0.7326 -0.1345 0.7868 0.046 Uiso 1 1 calc R U . . .
C18 C 0.5880(6) -0.1722(3) 0.6621(5) 0.037(2) Uani 1 1 d . . . . .
H18A H 0.5192 -0.1818 0.6454 0.055 Uiso 1 1 calc R U . . .
H18B H 0.6296 -0.1937 0.7021 0.055 Uiso 1 1 calc R U . . .
H18C H 0.6078 -0.1717 0.6154 0.055 Uiso 1 1 calc R U . . .
C21 C 1.0196(5) 0.0981(3) 1.0398(5) 0.0247(18) Uani 1 1 d . . . . .
C22 C 1.0428(5) 0.1373(3) 1.0933(5) 0.0288(19) Uani 1 1 d . . . . .
H22 H 1.0512 0.1665 1.0736 0.035 Uiso 1 1 calc R U . . .
C23 C 1.0530(5) 0.1323(3) 1.1725(5) 0.0273(19) Uani 1 1 d . . . . .
H23 H 1.0660 0.1581 1.2070 0.033 Uiso 1 1 calc R U . . .
C24 C 1.0434(5) 0.0874(3) 1.2020(5) 0.0232(18) Uani 1 1 d . . . . .
C25 C 1.0523(6) 0.0783(3) 1.2825(5) 0.033(2) Uani 1 1 d . . . . .
H25 H 1.0637 0.1029 1.3194 0.040 Uiso 1 1 calc R U . . .
C26 C 1.0446(5) 0.0344(3) 1.3077(5) 0.030(2) Uani 1 1 d . . . . .
H26A H 1.0486 0.0289 1.3610 0.036 Uiso 1 1 calc R U . . .
C27 C 1.0305(5) -0.0030(3) 1.2527(5) 0.0263(18) Uani 1 1 d . . . . .
C28 C 1.0280(5) 0.0496(3) 1.1481(5) 0.0219(17) Uani 1 1 d . . . . .
C29 C 0.9800(5) 0.1454(3) 0.9206(5) 0.0255(18) Uani 1 1 d . . . . .
C30 C 0.9244(6) 0.2256(3) 0.9327(5) 0.032(2) Uani 1 1 d . . . . .
H30A H 0.9862 0.2334 0.9261 0.047 Uiso 1 1 calc R U . . .
H30B H 0.9240 0.2388 0.9829 0.047 Uiso 1 1 calc R U . . .
H30C H 0.8692 0.2379 0.8875 0.047 Uiso 1 1 calc R U . . .
C31 C 0.8352(5) 0.1579(3) 0.9622(5) 0.033(2) Uani 1 1 d . . . . .
H31A H 0.8302 0.1245 0.9573 0.049 Uiso 1 1 calc R U . . .
H31B H 0.7726 0.1718 0.9288 0.049 Uiso 1 1 calc R U . . .
H31C H 0.8506 0.1667 1.0183 0.049 Uiso 1 1 calc R U . . .
C32 C 1.1126(6) 0.1357(3) 0.8656(5) 0.033(2) Uani 1 1 d . . . . .
H32A H 1.1480 0.1222 0.9183 0.050 Uiso 1 1 calc R U . . .
H32B H 1.1539 0.1590 0.8540 0.050 Uiso 1 1 calc R U . . .
H32C H 1.0966 0.1117 0.8245 0.050 Uiso 1 1 calc R U . . .
C33 C 0.9668(6) 0.1860(3) 0.7932(5) 0.034(2) Uani 1 1 d . . . . .
H33A H 0.8994 0.1915 0.7900 0.051 Uiso 1 1 calc R U . . .
H33B H 0.9654 0.1697 0.7449 0.051 Uiso 1 1 calc R U . . .
H33C H 1.0008 0.2153 0.7972 0.051 Uiso 1 1 calc R U . . .
C34 C 0.9836(6) -0.0630(3) 1.3238(5) 0.031(2) Uani 1 1 d . . . . .
C35 C 0.8314(6) -0.0161(3) 1.2589(5) 0.040(2) Uani 1 1 d . . . . .
H35A H 0.8432 0.0165 1.2716 0.061 Uiso 1 1 calc R U . . .
H35B H 0.7631 -0.0236 1.2508 0.061 Uiso 1 1 calc R U . . .
H35C H 0.8437 -0.0230 1.2099 0.061 Uiso 1 1 calc R U . . .
C36 C 0.8776(6) -0.0430(3) 1.4030(5) 0.044(2) Uani 1 1 d . . . . .
H36A H 0.8237 -0.0642 1.3981 0.067 Uiso 1 1 calc R U . . .
H36B H 0.8588 -0.0119 1.4119 0.067 Uiso 1 1 calc R U . . .
H36C H 0.9363 -0.0523 1.4483 0.067 Uiso 1 1 calc R U . . .
C37 C 1.1286(6) -0.1113(3) 1.3987(5) 0.038(2) Uani 1 1 d . . . . .
H37A H 1.1391 -0.1395 1.3732 0.057 Uiso 1 1 calc R U . . .
H37B H 1.1545 -0.1153 1.4570 0.057 Uiso 1 1 calc R U . . .
H37C H 1.1627 -0.0859 1.3844 0.057 Uiso 1 1 calc R U . . .
C38 C 0.9593(6) -0.1363(3) 1.3871(5) 0.039(2) Uani 1 1 d . . . . .
H38A H 0.9564 -0.1308 1.4402 0.058 Uiso 1 1 calc R U . . .
H38B H 0.9867 -0.1667 1.3858 0.058 Uiso 1 1 calc R U . . .
H38C H 0.8931 -0.1344 1.3463 0.058 Uiso 1 1 calc R U . . .
N51 N 0.9101(6) 0.0785(3) 1.4151(5) 0.046(2) Uani 1 1 d . . . . .
C51 C 0.9249(6) 0.1160(3) 1.4002(5) 0.035(2) Uani 1 1 d . . . . .
C52 C 0.9448(6) 0.1643(3) 1.3845(6) 0.046(2) Uani 1 1 d . . . . .
H52A H 0.9337 0.1680 1.3275 0.069 Uiso 1 1 calc R U . . .
H52B H 1.0131 0.1720 1.4168 0.069 Uiso 1 1 calc R U . . .
H52C H 0.9007 0.1847 1.3990 0.069 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
I1 I2 3.1273(9) . ?
I2 I3 2.7854(9) . ?
I4 I5 2.9577(9) . ?
I5 I6 2.9144(9) . ?
I7 I8 2.7979(13) . ?
I8 I9 3.0993(14) . ?
I9 I13 3.1069(12) . ?
I10 I11 2.7612(9) . ?
I12 I13 2.8096(12) . ?
Cu1 N1 1.935(6) . ?
Cu1 N1 1.935(6) 3_657 ?
Cu1 Cu2 2.4653(10) . ?
Cu1 Cu2 2.4654(10) 3_657 ?
Cu2 N3 1.910(6) 3_657 ?
Cu2 N2 1.915(6) . ?
Cu3 N21 1.930(6) 3_757 ?
Cu3 N21 1.930(6) . ?
Cu3 Cu4 2.4332(10) 3_757 ?
Cu3 Cu4 2.4333(10) . ?
Cu4 N22 1.890(6) 3_757 ?
Cu4 N23 1.902(6) . ?
N1 C1 1.357(9) . ?
N1 C8 1.372(9) . ?
N2 C7 1.350(9) . ?
N2 C8 1.379(9) . ?
N3 C9 1.360(9) . ?
N3 C1 1.374(9) . ?
N3 Cu2 1.909(6) 3_657 ?
N4 C9 1.354(9) . ?
N4 C10 1.435(9) . ?
N4 C11 1.457(8) . ?
N5 C9 1.337(9) . ?
N5 C12 1.447(9) . ?
N5 C13 1.464(9) . ?
N6 C14 1.328(9) . ?
N6 C7 1.358(9) . ?
N7 C14 1.346(9) . ?
N7 C16 1.461(8) . ?
N7 C15 1.466(9) . ?
N8 C14 1.355(9) . ?
N8 C18 1.451(9) . ?
N8 C17 1.462(9) . ?
N21 C21 1.345(9) . ?
N21 C28 1.360(9) . ?
N22 C27 1.364(9) . ?
N22 C28 1.368(9) . ?
N22 Cu4 1.890(6) 3_757 ?
N23 C29 1.361(9) . ?
N23 C21 1.386(9) . ?
N24 C29 1.342(9) . ?
N24 C31 1.468(8) . ?
N24 C30 1.469(9) . ?
N25 C29 1.336(9) . ?
N25 C33 1.461(9) . ?
N25 C32 1.471(8) . ?
N26 C34 1.345(9) . ?
N26 C27 1.361(9) . ?
N27 C34 1.344(9) . ?
N27 C36 1.473(10) . ?
N27 C35 1.474(10) . ?
N28 C34 1.360(10) . ?
N28 C38 1.445(9) . ?
N28 C37 1.447(9) . ?
C1 C2 1.432(10) . ?
C2 C3 1.349(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.414(10) . ?
C3 H3 0.9300 . ?
C4 C8 1.405(10) . ?
C4 C5 1.417(10) . ?
C5 C6 1.328(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.438(10) . ?
C6 H6 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C21 C22 1.420(10) . ?
C22 C23 1.352(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.408(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.397(10) . ?
C24 C28 1.400(10) . ?
C25 C26 1.350(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.404(10) . ?
C26 H26A 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
N51 C51 1.141(10) . ?
C51 C52 1.457(12) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I3 I2 I1 176.73(2) . . ?
I6 I5 I4 176.66(3) . . ?
I7 I8 I9 178.00(3) . . ?
I8 I9 I13 107.47(3) . . ?
I12 I13 I9 176.97(3) . . ?
N1 Cu1 N1 180.0 . 3_657 ?
N1 Cu1 Cu2 92.10(17) . . ?
N1 Cu1 Cu2 87.90(17) 3_657 . ?
N1 Cu1 Cu2 87.90(17) . 3_657 ?
N1 Cu1 Cu2 92.10(17) 3_657 3_657 ?
Cu2 Cu1 Cu2 180.0 . 3_657 ?
N3 Cu2 N2 166.6(2) 3_657 . ?
N3 Cu2 Cu1 87.74(18) 3_657 . ?
N2 Cu2 Cu1 84.16(18) . . ?
N21 Cu3 N21 180.0 3_757 . ?
N21 Cu3 Cu4 88.86(18) 3_757 3_757 ?
N21 Cu3 Cu4 91.15(18) . 3_757 ?
N21 Cu3 Cu4 91.15(18) 3_757 . ?
N21 Cu3 Cu4 88.85(18) . . ?
Cu4 Cu3 Cu4 180.0 3_757 . ?
N22 Cu4 N23 173.1(3) 3_757 . ?
N22 Cu4 Cu3 85.25(18) 3_757 . ?
N23 Cu4 Cu3 88.13(18) . . ?
C1 N1 C8 118.9(6) . . ?
C1 N1 Cu1 122.3(5) . . ?
C8 N1 Cu1 118.8(5) . . ?
C7 N2 C8 120.3(6) . . ?
C7 N2 Cu2 111.6(5) . . ?
C8 N2 Cu2 128.0(5) . . ?
C9 N3 C1 117.2(6) . . ?
C9 N3 Cu2 119.3(5) . 3_657 ?
C1 N3 Cu2 122.5(5) . 3_657 ?
C9 N4 C10 123.7(6) . . ?
C9 N4 C11 120.3(6) . . ?
C10 N4 C11 114.4(6) . . ?
C9 N5 C12 122.5(6) . . ?
C9 N5 C13 122.9(6) . . ?
C12 N5 C13 114.3(6) . . ?
C14 N6 C7 121.2(6) . . ?
C14 N7 C16 121.3(6) . . ?
C14 N7 C15 123.5(6) . . ?
C16 N7 C15 114.6(6) . . ?
C14 N8 C18 123.1(7) . . ?
C14 N8 C17 121.8(7) . . ?
C18 N8 C17 114.4(6) . . ?
C21 N21 C28 118.1(6) . . ?
C21 N21 Cu3 122.1(5) . . ?
C28 N21 Cu3 119.7(5) . . ?
C27 N22 C28 119.9(6) . . ?
C27 N22 Cu4 112.5(5) . 3_757 ?
C28 N22 Cu4 127.6(5) . 3_757 ?
C29 N23 C21 120.1(6) . . ?
C29 N23 Cu4 116.2(5) . . ?
C21 N23 Cu4 123.1(5) . . ?
C29 N24 C31 122.6(6) . . ?
C29 N24 C30 122.2(6) . . ?
C31 N24 C30 114.9(6) . . ?
C29 N25 C33 123.5(6) . . ?
C29 N25 C32 120.8(6) . . ?
C33 N25 C32 114.8(6) . . ?
C34 N26 C27 121.4(6) . . ?
C34 N27 C36 122.5(7) . . ?
C34 N27 C35 121.3(7) . . ?
C36 N27 C35 115.3(6) . . ?
C34 N28 C38 122.0(7) . . ?
C34 N28 C37 120.7(6) . . ?
C38 N28 C37 116.9(7) . . ?
N1 C1 N3 117.5(7) . . ?
N1 C1 C2 120.1(7) . . ?
N3 C1 C2 122.4(7) . . ?
C3 C2 C1 119.5(7) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 121.4(7) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C8 C4 C3 116.3(7) . . ?
C8 C4 C5 118.6(7) . . ?
C3 C4 C5 125.1(7) . . ?
C6 C5 C4 120.9(7) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 119.5(7) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
N2 C7 N6 113.7(7) . . ?
N2 C7 C6 120.4(7) . . ?
N6 C7 C6 125.7(7) . . ?
N1 C8 N2 116.8(7) . . ?
N1 C8 C4 123.0(7) . . ?
N2 C8 C4 120.1(7) . . ?
N5 C9 N4 117.8(7) . . ?
N5 C9 N3 123.7(7) . . ?
N4 C9 N3 118.5(6) . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 H12A 109.5 . . ?
N5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N5 C13 H13A 109.5 . . ?
N5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N6 C14 N7 124.9(7) . . ?
N6 C14 N8 117.5(7) . . ?
N7 C14 N8 117.4(7) . . ?
N7 C15 H15A 109.5 . . ?
N7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N7 C16 H16A 109.5 . . ?
N7 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N7 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N8 C17 H17A 109.5 . . ?
N8 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N8 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N8 C18 H18A 109.5 . . ?
N8 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N8 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N21 C21 N23 117.3(7) . . ?
N21 C21 C22 121.2(7) . . ?
N23 C21 C22 121.5(7) . . ?
C23 C22 C21 120.5(7) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 119.0(7) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C25 C24 C28 118.2(7) . . ?
C25 C24 C23 123.8(7) . . ?
C28 C24 C23 117.9(7) . . ?
C26 C25 C24 121.1(8) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 C27 119.5(8) . . ?
C25 C26 H26A 120.3 . . ?
C27 C26 H26A 120.3 . . ?
N26 C27 N22 114.1(7) . . ?
N26 C27 C26 125.4(7) . . ?
N22 C27 C26 120.5(7) . . ?
N21 C28 N22 116.2(7) . . ?
N21 C28 C24 123.0(7) . . ?
N22 C28 C24 120.7(7) . . ?
N25 C29 N24 119.1(7) . . ?
N25 C29 N23 118.9(7) . . ?
N24 C29 N23 121.9(7) . . ?
N24 C30 H30A 109.5 . . ?
N24 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N24 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N24 C31 H31A 109.5 . . ?
N24 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N24 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N25 C32 H32A 109.5 . . ?
N25 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N25 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N25 C33 H33A 109.5 . . ?
N25 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N25 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N27 C34 N26 123.8(8) . . ?
N27 C34 N28 118.1(7) . . ?
N26 C34 N28 117.8(7) . . ?
N27 C35 H35A 109.5 . . ?
N27 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N27 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N27 C36 H36A 109.5 . . ?
N27 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N27 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N28 C37 H37A 109.5 . . ?
N28 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N28 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N28 C38 H38A 109.5 . . ?
N28 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N28 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N51 C51 C52 177.8(10) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N1 C1 N3 -174.3(6) . . . . ?
Cu1 N1 C1 N3 6.4(9) . . . . ?
C8 N1 C1 C2 8.2(10) . . . . ?
Cu1 N1 C1 C2 -171.1(5) . . . . ?
C9 N3 C1 N1 152.1(6) . . . . ?
Cu2 N3 C1 N1 -16.4(9) 3_657 . . . ?
C9 N3 C1 C2 -30.5(10) . . . . ?
Cu2 N3 C1 C2 161.0(5) 3_657 . . . ?
N1 C1 C2 C3 -9.9(10) . . . . ?
N3 C1 C2 C3 172.7(7) . . . . ?
C1 C2 C3 C4 4.3(11) . . . . ?
C2 C3 C4 C8 2.4(11) . . . . ?
C2 C3 C4 C5 -176.1(7) . . . . ?
C8 C4 C5 C6 2.6(11) . . . . ?
C3 C4 C5 C6 -178.9(7) . . . . ?
C4 C5 C6 C7 -0.2(11) . . . . ?
C8 N2 C7 N6 174.3(6) . . . . ?
Cu2 N2 C7 N6 -1.2(7) . . . . ?
C8 N2 C7 C6 -1.5(10) . . . . ?
Cu2 N2 C7 C6 -177.0(5) . . . . ?
C14 N6 C7 N2 162.1(6) . . . . ?
C14 N6 C7 C6 -22.4(11) . . . . ?
C5 C6 C7 N2 -0.3(11) . . . . ?
C5 C6 C7 N6 -175.6(7) . . . . ?
C1 N1 C8 N2 177.7(6) . . . . ?
Cu1 N1 C8 N2 -3.0(8) . . . . ?
C1 N1 C8 C4 -1.2(10) . . . . ?
Cu1 N1 C8 C4 178.1(5) . . . . ?
C7 N2 C8 N1 -175.0(6) . . . . ?
Cu2 N2 C8 N1 -0.3(9) . . . . ?
C7 N2 C8 C4 3.9(10) . . . . ?
Cu2 N2 C8 C4 178.6(5) . . . . ?
C3 C4 C8 N1 -4.2(10) . . . . ?
C5 C4 C8 N1 174.4(6) . . . . ?
C3 C4 C8 N2 177.0(6) . . . . ?
C5 C4 C8 N2 -4.4(10) . . . . ?
C12 N5 C9 N4 -32.4(11) . . . . ?
C13 N5 C9 N4 154.9(7) . . . . ?
C12 N5 C9 N3 149.4(8) . . . . ?
C13 N5 C9 N3 -23.2(11) . . . . ?
C10 N4 C9 N5 -37.6(10) . . . . ?
C11 N4 C9 N5 157.6(7) . . . . ?
C10 N4 C9 N3 140.7(7) . . . . ?
C11 N4 C9 N3 -24.1(10) . . . . ?
C1 N3 C9 N5 -36.5(10) . . . . ?
Cu2 N3 C9 N5 132.4(6) 3_657 . . . ?
C1 N3 C9 N4 145.4(7) . . . . ?
Cu2 N3 C9 N4 -45.8(8) 3_657 . . . ?
C7 N6 C14 N7 -41.9(11) . . . . ?
C7 N6 C14 N8 142.9(7) . . . . ?
C16 N7 C14 N6 -21.1(11) . . . . ?
C15 N7 C14 N6 150.0(7) . . . . ?
C16 N7 C14 N8 154.1(7) . . . . ?
C15 N7 C14 N8 -34.7(10) . . . . ?
C18 N8 C14 N6 141.7(7) . . . . ?
C17 N8 C14 N6 -28.5(10) . . . . ?
C18 N8 C14 N7 -33.9(10) . . . . ?
C17 N8 C14 N7 155.9(7) . . . . ?
C28 N21 C21 N23 -177.9(6) . . . . ?
Cu3 N21 C21 N23 6.3(9) . . . . ?
C28 N21 C21 C22 3.6(10) . . . . ?
Cu3 N21 C21 C22 -172.3(5) . . . . ?
C29 N23 C21 N21 162.5(6) . . . . ?
Cu4 N23 C21 N21 -8.3(9) . . . . ?
C29 N23 C21 C22 -18.9(10) . . . . ?
Cu4 N23 C21 C22 170.2(5) . . . . ?
N21 C21 C22 C23 -5.5(11) . . . . ?
N23 C21 C22 C23 176.1(7) . . . . ?
C21 C22 C23 C24 2.1(11) . . . . ?
C22 C23 C24 C25 -179.9(7) . . . . ?
C22 C23 C24 C28 2.7(11) . . . . ?
C28 C24 C25 C26 -1.1(11) . . . . ?
C23 C24 C25 C26 -178.5(7) . . . . ?
C24 C25 C26 C27 2.0(12) . . . . ?
C34 N26 C27 N22 -146.1(7) . . . . ?
C34 N26 C27 C26 36.7(11) . . . . ?
C28 N22 C27 N26 -178.9(6) . . . . ?
Cu4 N22 C27 N26 1.0(8) 3_757 . . . ?
C28 N22 C27 C26 -1.5(10) . . . . ?
Cu4 N22 C27 C26 178.4(5) 3_757 . . . ?
C25 C26 C27 N26 176.4(7) . . . . ?
C25 C26 C27 N22 -0.7(11) . . . . ?
C21 N21 C28 N22 -179.6(6) . . . . ?
Cu3 N21 C28 N22 -3.6(8) . . . . ?
C21 N21 C28 C24 1.5(10) . . . . ?
Cu3 N21 C28 C24 177.4(5) . . . . ?
C27 N22 C28 N21 -176.6(6) . . . . ?
Cu4 N22 C28 N21 3.5(9) 3_757 . . . ?
C27 N22 C28 C24 2.4(10) . . . . ?
Cu4 N22 C28 C24 -177.5(5) 3_757 . . . ?
C25 C24 C28 N21 177.8(7) . . . . ?
C23 C24 C28 N21 -4.6(11) . . . . ?
C25 C24 C28 N22 -1.1(10) . . . . ?
C23 C24 C28 N22 176.5(6) . . . . ?
C33 N25 C29 N24 -31.3(11) . . . . ?
C32 N25 C29 N24 160.1(7) . . . . ?
C33 N25 C29 N23 145.3(7) . . . . ?
C32 N25 C29 N23 -23.3(10) . . . . ?
C31 N24 C29 N25 151.1(7) . . . . ?
C30 N24 C29 N25 -34.9(11) . . . . ?
C31 N24 C29 N23 -25.4(11) . . . . ?
C30 N24 C29 N23 148.6(7) . . . . ?
C21 N23 C29 N25 140.6(7) . . . . ?
Cu4 N23 C29 N25 -47.9(8) . . . . ?
C21 N23 C29 N24 -42.9(10) . . . . ?
Cu4 N23 C29 N24 128.6(6) . . . . ?
C36 N27 C34 N26 -151.2(8) . . . . ?
C35 N27 C34 N26 17.6(12) . . . . ?
C36 N27 C34 N28 35.3(11) . . . . ?
C35 N27 C34 N28 -155.9(7) . . . . ?
C27 N26 C34 N27 39.0(11) . . . . ?
C27 N26 C34 N28 -147.5(7) . . . . ?
C38 N28 C34 N27 34.1(11) . . . . ?
C37 N28 C34 N27 -153.1(7) . . . . ?
C38 N28 C34 N26 -139.8(7) . . . . ?
C37 N28 C34 N26 33.0(11) . . . . ?

_refine_diff_density_max         1.788
_refine_diff_density_min         -1.612
_refine_diff_density_rms         0.243

####################################################################### 
# 
# 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_ck471
_database_code_depnum_ccdc_archive 'CCDC 1498078'
_audit_update_record             
;
2016-08-08 deposited with the CCDC.
2016-09-26 downloaded from the CCDC.
;
#============================================================================== 
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C67.60 H99.40 B4 Co Cu3 F16 N25.80'
_chemical_formula_weight         1870.31

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'
N N 0.0061 0.0033 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   16.074(3)
_cell_length_b                   16.837(3)
_cell_length_c                   18.684(4)
_cell_angle_alpha                93.06(3)
_cell_angle_beta                 112.92(3)
_cell_angle_gamma                108.97(3)
_cell_volume                     4309.5(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    25288
_cell_measurement_theta_min      1.96
_cell_measurement_theta_max      30.21

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_F_000             1927
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.009
_shelx_estimated_absorpt_T_min   0.688
_shelx_estimated_absorpt_T_max   0.906
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6883
_exptl_absorpt_correction_T_max  0.9058
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'NONIUS KAPPA CCD'
_diffrn_measurement_method       'O-Scan    '
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73717
_diffrn_reflns_av_unetI/netI     0.1300
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.956
_diffrn_reflns_theta_max         30.214
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             25288
_reflns_number_gt                12741
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'COLLECT (Bruker AXS, 1997-2009)'
_computing_cell_refinement       'DENZO/SKALEPACK (Bruker AXS, 1997-2009)'
_computing_data_reduction        'DENZO/SKALEPACK (Bruker AXS, 1997-2009)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XPMA (Zsolnai, Huttner, 1994)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0709P)²] 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_number_reflns         25288
_refine_ls_number_parameters     1127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1408
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_ref         0.1559
_refine_ls_wR_factor_gt          0.1338
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_restrained_S_all      0.946
_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
Cu1 Cu 0.13346(3) 0.36616(2) 0.32368(2) 0.02419(10) Uani 1 1 d . . . . .
Cu2 Cu 0.08916(3) 0.49240(2) 0.32932(2) 0.02498(10) Uani 1 1 d . . . . .
Cu3 Cu 0.17603(3) 0.23772(2) 0.32739(2) 0.02608(10) Uani 1 1 d . . . . .
Co1 Co 0.47030(4) 0.89356(3) 0.17764(3) 0.04055(14) Uani 1 1 d . . . . .
F1 F 0.68011(15) 1.12814(13) 0.40150(14) 0.0519(6) Uani 1 1 d . . . . .
F2 F 0.62007(14) 1.23321(13) 0.40028(13) 0.0449(5) Uani 1 1 d . . . . .
F3 F 0.5656(10) 1.1304(10) 0.2976(9) 0.070(4) Uani 0.5 1 d . . P A 1
F4 F 0.5603(9) 1.1130(9) 0.4322(8) 0.064(3) Uani 0.5 1 d . . P A 1
F23 F 0.5292(10) 1.1117(9) 0.3024(9) 0.088(6) Uani 0.5 1 d . . P A 2
F24 F 0.5262(9) 1.0935(10) 0.3964(8) 0.074(4) Uani 0.5 1 d . . P A 2
F5 F 0.21012(18) 0.89265(15) 0.19996(14) 0.0611(6) Uani 1 1 d . . . . .
F6 F 0.16566(18) 0.79859(13) 0.08790(15) 0.0563(6) Uani 1 1 d . . . . .
F7 F 0.05304(16) 0.84015(13) 0.10648(13) 0.0484(6) Uani 1 1 d . . . . .
F8 F 0.17131(18) 0.93445(13) 0.08152(14) 0.0554(6) Uani 1 1 d . . . . .
F9 F -0.22358(18) -0.05444(13) 0.24165(15) 0.0601(7) Uani 1 1 d . . . . .
F10 F -0.15150(19) -0.13283(16) 0.20415(16) 0.0702(8) Uani 1 1 d . . . . .
F11 F -0.0895(2) -0.0702(2) 0.33211(17) 0.0890(9) Uani 1 1 d . . . . .
F12 F -0.23421(19) -0.17988(17) 0.2778(2) 0.0873(10) Uani 1 1 d . . . . .
F13 F -0.2955(2) 0.46964(16) 0.01623(16) 0.0764(8) Uani 1 1 d . . . . .
F14 F -0.4076(2) 0.3709(2) 0.04125(19) 0.0968(10) Uani 1 1 d . . . . .
F15 F -0.2741(3) 0.3478(3) 0.0644(4) 0.068(2) Uani 0.629(12) 1 d . . P B 1
F16 F -0.3830(8) 0.3393(4) -0.0618(4) 0.111(5) Uani 0.727(19) 1 d . . P B 1
F25 F -0.3033(8) 0.3376(6) -0.0095(10) 0.088(5) Uani 0.371(12) 1 d . . P B 2
F26 F -0.4359(11) 0.3733(10) -0.0891(7) 0.073(6) Uani 0.273(19) 1 d . . P B 2
N1 N 0.00298(19) 0.29397(15) 0.31177(15) 0.0248(6) Uani 1 1 d . . . . .
N2 N -0.02143(18) 0.41692(15) 0.34468(15) 0.0248(6) Uani 1 1 d . . . . .
N3 N 0.02901(18) 0.17565(15) 0.26792(16) 0.0258(6) Uani 1 1 d . . . . .
N4 N 0.0144(2) 0.05308(16) 0.19317(16) 0.0309(6) Uani 1 1 d . . . . .
N5 N -0.1001(2) 0.11481(16) 0.13975(16) 0.0290(6) Uani 1 1 d . . . . .
N6 N -0.03930(19) 0.54231(16) 0.37703(16) 0.0285(6) Uani 1 1 d . . . . .
N7 N -0.0852(2) 0.65473(17) 0.39775(16) 0.0324(7) Uani 1 1 d . . . . .
N8 N -0.1779(2) 0.55533(17) 0.27823(17) 0.0307(6) Uani 1 1 d . . . . .
N21 N 0.18993(19) 0.40382(16) 0.24881(15) 0.0254(6) Uani 1 1 d . . . . .
N22 N 0.13318(19) 0.51523(15) 0.24289(15) 0.0256(6) Uani 1 1 d . . . . .
N23 N 0.23624(19) 0.28622(16) 0.25320(16) 0.0275(6) Uani 1 1 d . . . . .
N24 N 0.3152(2) 0.19409(17) 0.24931(17) 0.0314(6) Uani 1 1 d . . . . .
N25 N 0.2013(2) 0.20458(17) 0.13129(16) 0.0324(7) Uani 1 1 d . . . . .
N26 N 0.0591(2) 0.61356(16) 0.22902(16) 0.0280(6) Uani 1 1 d . . . . .
N27 N -0.0376(2) 0.69246(16) 0.18384(16) 0.0296(6) Uani 1 1 d . . . . .
N28 N -0.0529(2) 0.58198(16) 0.09415(16) 0.0329(7) Uani 1 1 d . . . . .
N41 N 0.23783(18) 0.41130(15) 0.43888(15) 0.0232(6) Uani 1 1 d . . . . .
N42 N 0.24601(18) 0.27713(15) 0.44502(15) 0.0237(6) Uani 1 1 d . . . . .
N43 N 0.23125(18) 0.54470(15) 0.42331(15) 0.0236(6) Uani 1 1 d . . . . .
N44 N 0.26179(19) 0.68681(15) 0.41388(16) 0.0269(6) Uani 1 1 d . . . . .
N45 N 0.38209(19) 0.63404(15) 0.42869(16) 0.0273(6) Uani 1 1 d . . . . .
N46 N 0.26206(19) 0.14703(16) 0.44179(16) 0.0270(6) Uani 1 1 d . . . . .
N47 N 0.16866(19) 0.04863(16) 0.49239(17) 0.0279(6) Uani 1 1 d . . . . .
N48 N 0.26847(19) 0.01219(15) 0.44641(17) 0.0300(6) Uani 1 1 d . . . . .
B1 B 0.5963(3) 1.1460(3) 0.3790(3) 0.0348(9) Uani 1 1 d . . . . .
B2 B 0.1493(3) 0.8663(3) 0.1192(3) 0.0385(10) Uani 1 1 d . . . . .
B3 B -0.1739(4) -0.1086(3) 0.2643(3) 0.0468(11) Uani 1 1 d . . . . .
B4 B -0.3451(5) 0.3833(4) 0.0081(4) 0.0748(18) Uani 1 1 d . . . . .
C1 C -0.0292(2) 0.20809(19) 0.29040(18) 0.0248(7) Uani 1 1 d . . . . .
C2 C -0.1149(2) 0.1531(2) 0.2925(2) 0.0313(8) Uani 1 1 d . . . . .
H2 H -0.1341 0.0939 0.2791 0.038 Uiso 1 1 calc R U . . .
C3 C -0.1696(2) 0.1874(2) 0.3146(2) 0.0316(8) Uani 1 1 d . . . . .
H3 H -0.2254 0.1516 0.3179 0.038 Uiso 1 1 calc R U . . .
C4 C -0.1413(2) 0.2774(2) 0.33245(19) 0.0278(7) Uani 1 1 d . . . . .
C5 C -0.1942(3) 0.3198(2) 0.3544(2) 0.0334(8) Uani 1 1 d . . . . .
H5 H -0.2506 0.2880 0.3589 0.040 Uiso 1 1 calc R U . . .
C6 C -0.1617(2) 0.4065(2) 0.3686(2) 0.0298(7) Uani 1 1 d . . . . .
H6 H -0.1961 0.4345 0.3826 0.036 Uiso 1 1 calc R U . . .
C7 C -0.0752(2) 0.4549(2) 0.36217(19) 0.0282(7) Uani 1 1 d . . . . .
C8 C -0.0539(2) 0.32859(19) 0.33021(19) 0.0252(7) Uani 1 1 d . . . . .
C9 C -0.0198(2) 0.11454(19) 0.2015(2) 0.0275(7) Uani 1 1 d . . . . .
C10 C 0.0774(3) 0.0309(2) 0.2619(2) 0.0370(9) Uani 1 1 d . . . . .
H10A H 0.1442 0.0651 0.2753 0.055 Uiso 1 1 calc R U . . .
H10B H 0.0667 -0.0288 0.2500 0.055 Uiso 1 1 calc R U . . .
H10C H 0.0631 0.0415 0.3059 0.055 Uiso 1 1 calc R U . . .
C11 C -0.0042(3) 0.0086(2) 0.1157(2) 0.0398(9) Uani 1 1 d . . . . .
H11A H -0.0474 -0.0500 0.1052 0.060 Uiso 1 1 calc R U . . .
H11B H 0.0561 0.0101 0.1161 0.060 Uiso 1 1 calc R U . . .
H11C H -0.0337 0.0364 0.0752 0.060 Uiso 1 1 calc R U . . .
C12 C -0.1855(3) 0.0361(2) 0.0939(2) 0.0377(8) Uani 1 1 d . . . . .
H12A H -0.1737 -0.0124 0.1140 0.057 Uiso 1 1 calc R U . . .
H12B H -0.1972 0.0291 0.0390 0.057 Uiso 1 1 calc R U . . .
H12C H -0.2415 0.0400 0.0985 0.057 Uiso 1 1 calc R U . . .
C13 C -0.1139(3) 0.1939(2) 0.1213(2) 0.0361(8) Uani 1 1 d . . . . .
H13A H -0.1618 0.2006 0.1370 0.054 Uiso 1 1 calc R U . . .
H13B H -0.1357 0.1913 0.0652 0.054 Uiso 1 1 calc R U . . .
H13C H -0.0532 0.2418 0.1495 0.054 Uiso 1 1 calc R U . . .
C14 C -0.1020(2) 0.5817(2) 0.3514(2) 0.0278(7) Uani 1 1 d . . . . .
C15 C -0.0234(3) 0.6740(2) 0.4822(2) 0.0410(9) Uani 1 1 d . . . . .
H15A H -0.0141 0.6231 0.4983 0.062 Uiso 1 1 calc R U . . .
H15B H -0.0537 0.6939 0.5107 0.062 Uiso 1 1 calc R U . . .
H15C H 0.0386 0.7178 0.4937 0.062 Uiso 1 1 calc R U . . .
C16 C -0.1112(3) 0.7258(2) 0.3680(2) 0.0368(9) Uani 1 1 d . . . . .
H16A H -0.1372 0.7142 0.3111 0.055 Uiso 1 1 calc R U . . .
H16B H -0.0541 0.7777 0.3897 0.055 Uiso 1 1 calc R U . . .
H16C H -0.1592 0.7321 0.3838 0.055 Uiso 1 1 calc R U . . .
C17 C -0.1806(3) 0.4970(2) 0.2154(2) 0.0361(8) Uani 1 1 d . . . . .
H17A H -0.1152 0.5036 0.2251 0.054 Uiso 1 1 calc R U . . .
H17B H -0.2118 0.5104 0.1649 0.054 Uiso 1 1 calc R U . . .
H17C H -0.2164 0.4388 0.2151 0.054 Uiso 1 1 calc R U . . .
C18 C -0.2702(3) 0.5645(2) 0.2611(2) 0.0415(9) Uani 1 1 d . . . . .
H18A H -0.2670 0.5931 0.3084 0.062 Uiso 1 1 calc R U . . .
H18B H -0.3215 0.5087 0.2429 0.062 Uiso 1 1 calc R U . . .
H18C H -0.2829 0.5976 0.2207 0.062 Uiso 1 1 calc R U . . .
C21 C 0.2384(2) 0.36226(19) 0.22824(19) 0.0271(7) Uani 1 1 d . . . . .
C22 C 0.2944(3) 0.3977(2) 0.1868(2) 0.0335(8) Uani 1 1 d . . . . .
H22 H 0.3325 0.3708 0.1774 0.040 Uiso 1 1 calc R U . . .
C23 C 0.2920(3) 0.4713(2) 0.1609(2) 0.0338(8) Uani 1 1 d . . . . .
H23 H 0.3281 0.4945 0.1332 0.041 Uiso 1 1 calc R U . . .
C24 C 0.2352(2) 0.51254(19) 0.17578(19) 0.0283(7) Uani 1 1 d . . . . .
C25 C 0.2234(3) 0.5855(2) 0.1468(2) 0.0330(8) Uani 1 1 d . . . . .
H25 H 0.2562 0.6108 0.1174 0.040 Uiso 1 1 calc R U . . .
C26 C 0.1636(3) 0.6190(2) 0.1619(2) 0.0324(8) Uani 1 1 d . . . . .
H26 H 0.1532 0.6658 0.1412 0.039 Uiso 1 1 calc R U . . .
C27 C 0.1177(2) 0.58114(19) 0.20986(19) 0.0286(7) Uani 1 1 d . . . . .
C28 C 0.1872(2) 0.47765(19) 0.22305(19) 0.0251(7) Uani 1 1 d . . . . .
C29 C 0.2515(2) 0.2297(2) 0.2102(2) 0.0274(7) Uani 1 1 d . . . . .
C30 C 0.3900(2) 0.2351(2) 0.3304(2) 0.0357(8) Uani 1 1 d . . . . .
H30A H 0.4022 0.2953 0.3395 0.054 Uiso 1 1 calc R U . . .
H30B H 0.4490 0.2273 0.3373 0.054 Uiso 1 1 calc R U . . .
H30C H 0.3677 0.2095 0.3676 0.054 Uiso 1 1 calc R U . . .
C31 C 0.3088(3) 0.1087(2) 0.2201(2) 0.0453(10) Uani 1 1 d . . . . .
H31A H 0.2471 0.0792 0.1752 0.068 Uiso 1 1 calc R U . . .
H31B H 0.3146 0.0764 0.2614 0.068 Uiso 1 1 calc R U . . .
H31C H 0.3605 0.1145 0.2046 0.068 Uiso 1 1 calc R U . . .
C32 C 0.1103(3) 0.2179(2) 0.0902(2) 0.0399(9) Uani 1 1 d . . . . .
H32A H 0.0787 0.2158 0.1247 0.060 Uiso 1 1 calc R U . . .
H32B H 0.0683 0.1738 0.0432 0.060 Uiso 1 1 calc R U . . .
H32C H 0.1242 0.2730 0.0757 0.060 Uiso 1 1 calc R U . . .
C33 C 0.2444(3) 0.1854(3) 0.0794(2) 0.0525(11) Uani 1 1 d . . . . .
H33A H 0.3115 0.1946 0.1109 0.079 Uiso 1 1 calc R U . . .
H33B H 0.2402 0.2224 0.0418 0.079 Uiso 1 1 calc R U . . .
H33C H 0.2095 0.1267 0.0515 0.079 Uiso 1 1 calc R U . . .
C34 C -0.0078(2) 0.62954(19) 0.16980(19) 0.0289(7) Uani 1 1 d . . . . .
C35 C -0.1347(3) 0.6919(2) 0.1369(2) 0.0366(8) Uani 1 1 d . . . . .
H35A H -0.1300 0.7365 0.1070 0.055 Uiso 1 1 calc R U . . .
H35B H -0.1630 0.7016 0.1716 0.055 Uiso 1 1 calc R U . . .
H35C H -0.1750 0.6373 0.1011 0.055 Uiso 1 1 calc R U . . .
C36 C 0.0258(3) 0.7623(2) 0.2527(2) 0.0344(8) Uani 1 1 d . . . . .
H36A H 0.0249 0.7424 0.2997 0.052 Uiso 1 1 calc R U . . .
H36B H 0.0031 0.8088 0.2466 0.052 Uiso 1 1 calc R U . . .
H36C H 0.0911 0.7817 0.2572 0.052 Uiso 1 1 calc R U . . .
C37 C -0.0660(3) 0.4918(2) 0.0784(2) 0.0367(8) Uani 1 1 d . . . . .
H37A H -0.0159 0.4871 0.0646 0.055 Uiso 1 1 calc R U . . .
H37B H -0.1287 0.4602 0.0352 0.055 Uiso 1 1 calc R U . . .
H37C H -0.0620 0.4687 0.1250 0.055 Uiso 1 1 calc R U . . .
C38 C -0.0753(3) 0.6211(2) 0.0253(2) 0.0431(9) Uani 1 1 d . . . . .
H38A H -0.1446 0.5998 -0.0058 0.065 Uiso 1 1 calc R U . . .
H38B H -0.0451 0.6071 -0.0063 0.065 Uiso 1 1 calc R U . . .
H38C H -0.0509 0.6823 0.0424 0.065 Uiso 1 1 calc R U . . .
C41 C 0.2708(2) 0.49491(18) 0.47163(19) 0.0240(7) Uani 1 1 d . . . . .
C42 C 0.3385(2) 0.52848(19) 0.55218(19) 0.0269(7) Uani 1 1 d . . . . .
H42 H 0.3629 0.5870 0.5729 0.032 Uiso 1 1 calc R U . . .
C43 C 0.3677(2) 0.47471(19) 0.59903(19) 0.0269(7) Uani 1 1 d . . . . .
H43 H 0.4102 0.4961 0.6525 0.032 Uiso 1 1 calc R U . . .
C44 C 0.3335(2) 0.38603(19) 0.56658(19) 0.0255(7) Uani 1 1 d . . . . .
C45 C 0.3565(2) 0.3237(2) 0.6097(2) 0.0274(7) Uani 1 1 d . . . . .
H45 H 0.3924 0.3386 0.6646 0.033 Uiso 1 1 calc R U . . .
C46 C 0.3260(2) 0.2423(2) 0.5705(2) 0.0276(7) Uani 1 1 d . . . . .
H46 H 0.3384 0.2005 0.5988 0.033 Uiso 1 1 calc R U . . .
C47 C 0.2751(2) 0.22050(18) 0.48622(19) 0.0235(7) Uani 1 1 d . . . . .
C48 C 0.2728(2) 0.35817(18) 0.48467(19) 0.0237(7) Uani 1 1 d . . . . .
C49 C 0.2923(2) 0.62110(19) 0.42370(19) 0.0244(7) Uani 1 1 d . . . . .
C50 C 0.1840(2) 0.68871(19) 0.4356(2) 0.0286(7) Uani 1 1 d . . . . .
H50A H 0.1244 0.6739 0.3884 0.043 Uiso 1 1 calc R U . . .
H50B H 0.2015 0.7453 0.4639 0.043 Uiso 1 1 calc R U . . .
H50C H 0.1753 0.6482 0.4689 0.043 Uiso 1 1 calc R U . . .
C51 C 0.2937(3) 0.7532(2) 0.3725(2) 0.0354(8) Uani 1 1 d . . . . .
H51A H 0.3374 0.8059 0.4103 0.053 Uiso 1 1 calc R U . . .
H51B H 0.2381 0.7617 0.3347 0.053 Uiso 1 1 calc R U . . .
H51C H 0.3266 0.7355 0.3453 0.053 Uiso 1 1 calc R U . . .
C52 C 0.4062(2) 0.5646(2) 0.4015(2) 0.0330(8) Uani 1 1 d . . . . .
H52A H 0.4494 0.5504 0.4465 0.049 Uiso 1 1 calc R U . . .
H52B H 0.4375 0.5831 0.3674 0.049 Uiso 1 1 calc R U . . .
H52C H 0.3476 0.5150 0.3727 0.049 Uiso 1 1 calc R U . . .
C53 C 0.4644(2) 0.7151(2) 0.4672(2) 0.0341(8) Uani 1 1 d . . . . .
H53A H 0.4800 0.7424 0.4278 0.051 Uiso 1 1 calc R U . . .
H53B H 0.5197 0.7047 0.5033 0.051 Uiso 1 1 calc R U . . .
H53C H 0.4479 0.7517 0.4960 0.051 Uiso 1 1 calc R U . . .
C54 C 0.2342(2) 0.07179(19) 0.4623(2) 0.0273(7) Uani 1 1 d . . . . .
C55 C 0.0961(2) 0.0883(2) 0.4797(2) 0.0339(8) Uani 1 1 d . . . . .
H55A H 0.1080 0.1191 0.5296 0.051 Uiso 1 1 calc R U . . .
H55B H 0.0319 0.0445 0.4565 0.051 Uiso 1 1 calc R U . . .
H55C H 0.1012 0.1274 0.4445 0.051 Uiso 1 1 calc R U . . .
C56 C 0.1648(3) -0.0158(2) 0.5419(2) 0.0376(9) Uani 1 1 d . . . . .
H56A H 0.1105 -0.0681 0.5115 0.056 Uiso 1 1 calc R U . . .
H56B H 0.1573 0.0049 0.5870 0.056 Uiso 1 1 calc R U . . .
H56C H 0.2242 -0.0264 0.5598 0.056 Uiso 1 1 calc R U . . .
C57 C 0.2053(3) -0.0773(2) 0.4128(2) 0.0402(9) Uani 1 1 d . . . . .
H57A H 0.2276 -0.1120 0.4493 0.060 Uiso 1 1 calc R U . . .
H57B H 0.2067 -0.0945 0.3636 0.060 Uiso 1 1 calc R U . . .
H57C H 0.1398 -0.0847 0.4033 0.060 Uiso 1 1 calc R U . . .
C58 C 0.3604(3) 0.0378(2) 0.4408(2) 0.0398(9) Uani 1 1 d . . . . .
H58A H 0.3484 0.0289 0.3859 0.060 Uiso 1 1 calc R U . . .
H58B H 0.3960 0.0040 0.4676 0.060 Uiso 1 1 calc R U . . .
H58C H 0.3977 0.0974 0.4651 0.060 Uiso 1 1 calc R U . . .
C61 C 0.4004(3) 0.8169(3) 0.2321(3) 0.0566(11) Uani 1 1 d . . . . .
H61 H 0.3336 0.7862 0.2115 0.068 Uiso 1 1 calc R U . . .
C62 C 0.4680(3) 0.7872(3) 0.2225(3) 0.0558(11) Uani 1 1 d . . . . .
H62 H 0.4543 0.7337 0.1946 0.067 Uiso 1 1 calc R U . . .
C63 C 0.5597(3) 0.8526(3) 0.2626(3) 0.0529(11) Uani 1 1 d . . . . .
H63 H 0.6180 0.8502 0.2657 0.063 Uiso 1 1 calc R U . . .
C64 C 0.5496(3) 0.9229(3) 0.2976(2) 0.0560(11) Uani 1 1 d . . . . .
H64 H 0.5995 0.9747 0.3282 0.067 Uiso 1 1 calc R U . . .
C65 C 0.4497(3) 0.8999(3) 0.2776(3) 0.0530(11) Uani 1 1 d . . . . .
H65 H 0.4216 0.9343 0.2922 0.064 Uiso 1 1 calc R U . . .
C66 C 0.4023(5) 0.9615(5) 0.1097(4) 0.090(2) Uani 1 1 d . . . . .
H66 H 0.3632 0.9863 0.1201 0.109 Uiso 1 1 calc R U . . .
C67 C 0.3697(4) 0.8785(4) 0.0659(3) 0.0734(15) Uani 1 1 d . . . . .
H67 H 0.3058 0.8390 0.0421 0.088 Uiso 1 1 calc R U . . .
C68 C 0.4499(3) 0.8661(3) 0.0644(3) 0.0557(11) Uani 1 1 d . . . . .
H68 H 0.4485 0.8160 0.0395 0.067 Uiso 1 1 calc R U . . .
C69 C 0.5330(4) 0.9396(3) 0.1056(3) 0.0630(13) Uani 1 1 d . . . . .
H69 H 0.5958 0.9472 0.1125 0.076 Uiso 1 1 calc R U . . .
C70 C 0.5049(5) 1.0017(3) 0.1358(3) 0.0842(18) Uani 1 1 d . . . . .
H70 H 0.5453 1.0567 0.1660 0.101 Uiso 1 1 calc R U . . .
N71 N -0.6258(4) 0.1511(4) -0.0030(3) 0.0780(16) Uani 0.9 1 d . . P . .
N72 N -0.4873(4) 0.3498(3) 0.2231(4) 0.0899(17) Uani 0.9 1 d . . P . .
C71 C -0.6303(4) 0.2025(5) -0.0387(4) 0.0645(17) Uani 0.9 1 d . . P . .
C72 C -0.6309(5) 0.2691(5) -0.0829(5) 0.118(3) Uani 0.9 1 d . . P . .
H72A H -0.6737 0.2443 -0.1380 0.177 Uiso 0.9 1 calc R U P . .
H72B H -0.5661 0.2998 -0.0773 0.177 Uiso 0.9 1 calc R U P . .
H72C H -0.6533 0.3079 -0.0633 0.177 Uiso 0.9 1 calc R U P . .
C73 C -0.4582(3) 0.3066(3) 0.2018(3) 0.0547(13) Uani 0.9 1 d . . P . .
C74 C -0.4196(4) 0.2529(3) 0.1726(3) 0.0617(14) Uani 0.9 1 d . . P . .
H74A H -0.4711 0.2110 0.1266 0.093 Uiso 0.9 1 calc R U P . .
H74B H -0.3919 0.2242 0.2131 0.093 Uiso 0.9 1 calc R U P . .
H74C H -0.3701 0.2876 0.1585 0.093 Uiso 0.9 1 calc R U P . .


_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 1.969(3) . ?
Cu1 N21 1.973(3) . ?
Cu1 N41 2.051(3) . ?
Cu1 Cu2 2.4606(7) . ?
Cu1 Cu3 2.4679(7) . ?
Cu2 N2 1.956(3) . ?
Cu2 N22 2.009(3) . ?
Cu2 N43 2.116(3) . ?
Cu3 N42 1.992(3) . ?
Cu3 N3 2.034(3) . ?
Cu3 N23 2.044(3) . ?
Co1 C66 2.000(5) . ?
Co1 C63 2.011(4) . ?
Co1 C61 2.013(4) . ?
Co1 C62 2.013(4) . ?
Co1 C68 2.015(4) . ?
Co1 C70 2.017(5) . ?
Co1 C67 2.021(5) . ?
Co1 C69 2.022(4) . ?
Co1 C65 2.023(4) . ?
Co1 C64 2.035(4) . ?
F1 B1 1.385(4) . ?
F2 B1 1.384(4) . ?
F3 B1 1.385(16) . ?
F4 B1 1.389(18) . ?
F23 B1 1.360(15) . ?
F24 B1 1.351(17) . ?
F5 B2 1.388(5) . ?
F6 B2 1.398(4) . ?
F7 B2 1.380(5) . ?
F8 B2 1.397(5) . ?
F9 B3 1.379(5) . ?
F10 B3 1.386(5) . ?
F11 B3 1.365(6) . ?
F12 B3 1.382(5) . ?
F13 B4 1.379(7) . ?
F14 B4 1.341(7) . ?
F15 B4 1.530(9) . ?
F16 B4 1.268(8) . ?
F25 B4 1.278(10) . ?
F26 B4 1.789(17) . ?
N1 C1 1.345(4) . ?
N1 C8 1.366(4) . ?
N2 C7 1.350(4) . ?
N2 C8 1.379(4) . ?
N3 C9 1.340(4) . ?
N3 C1 1.401(4) . ?
N4 C9 1.349(4) . ?
N4 C10 1.449(4) . ?
N4 C11 1.464(4) . ?
N5 C9 1.356(4) . ?
N5 C13 1.456(4) . ?
N5 C12 1.469(4) . ?
N6 C14 1.333(4) . ?
N6 C7 1.362(4) . ?
N7 C14 1.351(4) . ?
N7 C15 1.449(4) . ?
N7 C16 1.458(4) . ?
N8 C14 1.355(4) . ?
N8 C18 1.452(4) . ?
N8 C17 1.469(4) . ?
N21 C21 1.342(4) . ?
N21 C28 1.364(4) . ?
N22 C27 1.344(4) . ?
N22 C28 1.370(4) . ?
N23 C29 1.355(4) . ?
N23 C21 1.380(4) . ?
N24 C29 1.343(4) . ?
N24 C30 1.466(4) . ?
N24 C31 1.467(4) . ?
N25 C29 1.338(4) . ?
N25 C32 1.462(4) . ?
N25 C33 1.469(4) . ?
N26 C34 1.321(4) . ?
N26 C27 1.375(4) . ?
N27 C34 1.348(4) . ?
N27 C36 1.454(4) . ?
N27 C35 1.460(4) . ?
N28 C34 1.367(4) . ?
N28 C38 1.450(4) . ?
N28 C37 1.461(4) . ?
N41 C41 1.344(4) . ?
N41 C48 1.372(4) . ?
N42 C47 1.345(4) . ?
N42 C48 1.363(4) . ?
N43 C49 1.338(4) . ?
N43 C41 1.379(4) . ?
N44 C49 1.342(4) . ?
N44 C51 1.463(4) . ?
N44 C50 1.466(4) . ?
N45 C49 1.352(4) . ?
N45 C53 1.453(4) . ?
N45 C52 1.470(4) . ?
N46 C54 1.330(4) . ?
N46 C47 1.360(4) . ?
N47 C54 1.340(4) . ?
N47 C56 1.464(4) . ?
N47 C55 1.473(4) . ?
N48 C54 1.361(4) . ?
N48 C58 1.446(4) . ?
N48 C57 1.451(4) . ?
C1 C2 1.405(4) . ?
C2 C3 1.366(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.412(4) . ?
C3 H3 0.9300 . ?
C4 C8 1.407(4) . ?
C4 C5 1.426(4) . ?
C5 C6 1.354(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.419(4) . ?
C6 H6 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C21 C22 1.417(5) . ?
C22 C23 1.362(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.407(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.407(4) . ?
C24 C28 1.419(4) . ?
C25 C26 1.367(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.423(5) . ?
C26 H26 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C41 C42 1.415(4) . ?
C42 C43 1.359(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.417(4) . ?
C43 H43 0.9300 . ?
C44 C48 1.406(4) . ?
C44 C45 1.413(4) . ?
C45 C46 1.353(4) . ?
C45 H45 0.9300 . ?
C46 C47 1.423(4) . ?
C46 H46 0.9300 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C61 C65 1.391(6) . ?
C61 C62 1.399(6) . ?
C61 H61 0.9300 . ?
C62 C63 1.395(6) . ?
C62 H62 0.9300 . ?
C63 C64 1.407(6) . ?
C63 H63 0.9300 . ?
C64 C65 1.407(6) . ?
C64 H64 0.9300 . ?
C65 H65 0.9300 . ?
C66 C67 1.402(8) . ?
C66 C70 1.425(8) . ?
C66 H66 0.9300 . ?
C67 C68 1.382(6) . ?
C67 H67 0.9300 . ?
C68 C69 1.390(6) . ?
C68 H68 0.9300 . ?
C69 C70 1.433(7) . ?
C69 H69 0.9300 . ?
C70 H70 0.9300 . ?
N71 C71 1.124(8) . ?
N72 C73 1.113(6) . ?
C71 C72 1.428(10) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 C74 1.443(7) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N21 134.43(11) . . ?
N1 Cu1 N41 114.71(11) . . ?
N21 Cu1 N41 110.83(11) . . ?
N1 Cu1 Cu2 88.70(7) . . ?
N21 Cu1 Cu2 92.32(7) . . ?
N41 Cu1 Cu2 90.63(7) . . ?
N1 Cu1 Cu3 89.19(7) . . ?
N21 Cu1 Cu3 91.95(7) . . ?
N41 Cu1 Cu3 86.72(7) . . ?
Cu2 Cu1 Cu3 175.57(2) . . ?
N2 Cu2 N22 139.95(11) . . ?
N2 Cu2 N43 121.40(11) . . ?
N22 Cu2 N43 95.09(11) . . ?
N2 Cu2 Cu1 85.90(7) . . ?
N22 Cu2 Cu1 83.58(7) . . ?
N43 Cu2 Cu1 81.67(7) . . ?
N42 Cu3 N3 123.40(11) . . ?
N42 Cu3 N23 122.56(11) . . ?
N3 Cu3 N23 111.60(11) . . ?
N42 Cu3 Cu1 87.26(7) . . ?
N3 Cu3 Cu1 82.82(7) . . ?
N23 Cu3 Cu1 84.08(7) . . ?
C66 Co1 C63 166.4(3) . . ?
C66 Co1 C61 117.4(2) . . ?
C63 Co1 C61 68.05(19) . . ?
C66 Co1 C62 151.2(3) . . ?
C63 Co1 C62 40.55(17) . . ?
C61 Co1 C62 40.66(17) . . ?
C66 Co1 C68 68.0(2) . . ?
C63 Co1 C68 119.91(18) . . ?
C61 Co1 C68 126.50(19) . . ?
C62 Co1 C68 107.74(18) . . ?
C66 Co1 C70 41.5(2) . . ?
C63 Co1 C70 128.2(2) . . ?
C61 Co1 C70 152.1(2) . . ?
C62 Co1 C70 166.0(2) . . ?
C68 Co1 C70 69.0(2) . . ?
C66 Co1 C67 40.8(2) . . ?
C63 Co1 C67 152.2(2) . . ?
C61 Co1 C67 106.5(2) . . ?
C62 Co1 C67 117.4(2) . . ?
C68 Co1 C67 40.05(18) . . ?
C70 Co1 C67 69.5(2) . . ?
C66 Co1 C69 68.9(2) . . ?
C63 Co1 C69 109.29(19) . . ?
C61 Co1 C69 164.39(18) . . ?
C62 Co1 C69 127.37(18) . . ?
C68 Co1 C69 40.29(18) . . ?
C70 Co1 C69 41.57(19) . . ?
C67 Co1 C69 68.2(2) . . ?
C66 Co1 C65 107.3(2) . . ?
C63 Co1 C65 68.21(18) . . ?
C61 Co1 C65 40.31(17) . . ?
C62 Co1 C65 68.33(17) . . ?
C68 Co1 C65 163.59(19) . . ?
C70 Co1 C65 118.66(19) . . ?
C67 Co1 C65 126.29(19) . . ?
C69 Co1 C65 154.49(19) . . ?
C66 Co1 C64 127.7(2) . . ?
C63 Co1 C64 40.69(16) . . ?
C61 Co1 C64 68.08(19) . . ?
C62 Co1 C64 68.46(18) . . ?
C68 Co1 C64 154.44(18) . . ?
C70 Co1 C64 108.2(2) . . ?
C67 Co1 C64 164.79(19) . . ?
C69 Co1 C64 120.7(2) . . ?
C65 Co1 C64 40.59(17) . . ?
C1 N1 C8 118.4(3) . . ?
C1 N1 Cu1 120.1(2) . . ?
C8 N1 Cu1 121.4(2) . . ?
C7 N2 C8 118.5(3) . . ?
C7 N2 Cu2 116.2(2) . . ?
C8 N2 Cu2 124.87(19) . . ?
C9 N3 C1 114.8(3) . . ?
C9 N3 Cu3 127.0(2) . . ?
C1 N3 Cu3 117.42(19) . . ?
C9 N4 C10 121.0(3) . . ?
C9 N4 C11 123.0(3) . . ?
C10 N4 C11 116.0(3) . . ?
C9 N5 C13 122.3(3) . . ?
C9 N5 C12 122.6(3) . . ?
C13 N5 C12 114.5(3) . . ?
C14 N6 C7 118.3(3) . . ?
C14 N7 C15 120.4(3) . . ?
C14 N7 C16 124.6(3) . . ?
C15 N7 C16 114.2(3) . . ?
C14 N8 C18 123.5(3) . . ?
C14 N8 C17 120.7(3) . . ?
C18 N8 C17 114.2(3) . . ?
C21 N21 C28 119.3(3) . . ?
C21 N21 Cu1 121.1(2) . . ?
C28 N21 Cu1 119.4(2) . . ?
C27 N22 C28 118.5(3) . . ?
C27 N22 Cu2 115.1(2) . . ?
C28 N22 Cu2 125.8(2) . . ?
C29 N23 C21 116.7(3) . . ?
C29 N23 Cu3 115.8(2) . . ?
C21 N23 Cu3 125.1(2) . . ?
C29 N24 C30 120.7(3) . . ?
C29 N24 C31 124.0(3) . . ?
C30 N24 C31 114.9(3) . . ?
C29 N25 C32 120.6(3) . . ?
C29 N25 C33 122.8(3) . . ?
C32 N25 C33 114.5(3) . . ?
C34 N26 C27 116.4(3) . . ?
C34 N27 C36 119.8(3) . . ?
C34 N27 C35 123.6(3) . . ?
C36 N27 C35 116.4(3) . . ?
C34 N28 C38 121.9(3) . . ?
C34 N28 C37 121.6(3) . . ?
C38 N28 C37 115.7(3) . . ?
C41 N41 C48 118.7(3) . . ?
C41 N41 Cu1 119.2(2) . . ?
C48 N41 Cu1 121.99(19) . . ?
C47 N42 C48 118.9(3) . . ?
C47 N42 Cu3 116.1(2) . . ?
C48 N42 Cu3 124.7(2) . . ?
C49 N43 C41 117.6(3) . . ?
C49 N43 Cu2 118.5(2) . . ?
C41 N43 Cu2 121.8(2) . . ?
C49 N44 C51 122.9(3) . . ?
C49 N44 C50 120.3(3) . . ?
C51 N44 C50 116.4(2) . . ?
C49 N45 C53 123.1(3) . . ?
C49 N45 C52 122.3(3) . . ?
C53 N45 C52 114.4(3) . . ?
C54 N46 C47 121.0(3) . . ?
C54 N47 C56 123.2(3) . . ?
C54 N47 C55 122.1(3) . . ?
C56 N47 C55 114.7(3) . . ?
C54 N48 C58 120.9(3) . . ?
C54 N48 C57 121.7(3) . . ?
C58 N48 C57 115.2(3) . . ?
F24 B1 F23 84.0(8) . . ?
F24 B1 F2 116.5(7) . . ?
F23 B1 F2 113.1(7) . . ?
F2 B1 F3 104.6(8) . . ?
F24 B1 F1 115.3(8) . . ?
F23 B1 F1 115.6(7) . . ?
F2 B1 F1 110.2(3) . . ?
F3 B1 F1 98.9(7) . . ?
F2 B1 F4 102.7(6) . . ?
F3 B1 F4 136.8(7) . . ?
F1 B1 F4 102.2(7) . . ?
F7 B2 F5 110.2(3) . . ?
F7 B2 F8 109.8(3) . . ?
F5 B2 F8 109.2(3) . . ?
F7 B2 F6 109.9(3) . . ?
F5 B2 F6 109.0(3) . . ?
F8 B2 F6 108.6(3) . . ?
F11 B3 F9 111.6(3) . . ?
F11 B3 F12 109.2(4) . . ?
F9 B3 F12 107.4(4) . . ?
F11 B3 F10 108.9(4) . . ?
F9 B3 F10 109.6(4) . . ?
F12 B3 F10 110.1(4) . . ?
F16 B4 F14 113.5(7) . . ?
F25 B4 F14 134.1(7) . . ?
F16 B4 F13 114.8(6) . . ?
F25 B4 F13 111.9(6) . . ?
F14 B4 F13 111.0(5) . . ?
F16 B4 F15 109.3(8) . . ?
F14 B4 F15 98.9(5) . . ?
F13 B4 F15 108.0(5) . . ?
F25 B4 F26 99.3(11) . . ?
F14 B4 F26 93.6(6) . . ?
F13 B4 F26 93.7(6) . . ?
N1 C1 N3 116.4(3) . . ?
N1 C1 C2 122.3(3) . . ?
N3 C1 C2 121.3(3) . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 119.8(3) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C8 C4 C3 117.7(3) . . ?
C8 C4 C5 117.9(3) . . ?
C3 C4 C5 124.3(3) . . ?
C6 C5 C4 119.5(3) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 120.2(3) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
N2 C7 N6 116.2(3) . . ?
N2 C7 C6 121.7(3) . . ?
N6 C7 C6 122.0(3) . . ?
N1 C8 N2 115.7(3) . . ?
N1 C8 C4 122.2(3) . . ?
N2 C8 C4 122.1(3) . . ?
N3 C9 N4 119.4(3) . . ?
N3 C9 N5 122.3(3) . . ?
N4 C9 N5 118.2(3) . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 H12A 109.5 . . ?
N5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N5 C13 H13A 109.5 . . ?
N5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N6 C14 N7 118.7(3) . . ?
N6 C14 N8 122.9(3) . . ?
N7 C14 N8 118.3(3) . . ?
N7 C15 H15A 109.5 . . ?
N7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N7 C16 H16A 109.5 . . ?
N7 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N7 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N8 C17 H17A 109.5 . . ?
N8 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N8 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N8 C18 H18A 109.5 . . ?
N8 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N8 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N21 C21 N23 117.3(3) . . ?
N21 C21 C22 121.3(3) . . ?
N23 C21 C22 121.2(3) . . ?
C23 C22 C21 119.4(3) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 120.4(3) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C25 124.2(3) . . ?
C23 C24 C28 117.3(3) . . ?
C25 C24 C28 118.5(3) . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 118.8(3) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
N22 C27 N26 115.9(3) . . ?
N22 C27 C26 122.5(3) . . ?
N26 C27 C26 121.5(3) . . ?
N21 C28 N22 116.7(3) . . ?
N21 C28 C24 121.9(3) . . ?
N22 C28 C24 121.4(3) . . ?
N25 C29 N24 119.3(3) . . ?
N25 C29 N23 122.3(3) . . ?
N24 C29 N23 118.3(3) . . ?
N24 C30 H30A 109.5 . . ?
N24 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N24 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N24 C31 H31A 109.5 . . ?
N24 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N24 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N25 C32 H32A 109.5 . . ?
N25 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N25 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N25 C33 H33A 109.5 . . ?
N25 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N25 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N26 C34 N27 119.7(3) . . ?
N26 C34 N28 122.9(3) . . ?
N27 C34 N28 117.3(3) . . ?
N27 C35 H35A 109.5 . . ?
N27 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N27 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N27 C36 H36A 109.5 . . ?
N27 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N27 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N28 C37 H37A 109.5 . . ?
N28 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N28 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N28 C38 H38A 109.5 . . ?
N28 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N28 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N41 C41 N43 116.1(3) . . ?
N41 C41 C42 121.6(3) . . ?
N43 C41 C42 122.2(3) . . ?
C43 C42 C41 119.6(3) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C42 C43 C44 120.2(3) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C48 C44 C45 117.5(3) . . ?
C48 C44 C43 117.2(3) . . ?
C45 C44 C43 125.3(3) . . ?
C46 C45 C44 119.5(3) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C45 C46 C47 120.3(3) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
N42 C47 N46 115.5(3) . . ?
N42 C47 C46 120.6(3) . . ?
N46 C47 C46 123.4(3) . . ?
N42 C48 N41 115.4(3) . . ?
N42 C48 C44 122.4(3) . . ?
N41 C48 C44 122.2(3) . . ?
N43 C49 N44 119.2(3) . . ?
N43 C49 N45 122.7(3) . . ?
N44 C49 N45 117.9(3) . . ?
N44 C50 H50A 109.5 . . ?
N44 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N44 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N44 C51 H51A 109.5 . . ?
N44 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N44 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N45 C52 H52A 109.5 . . ?
N45 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N45 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N45 C53 H53A 109.5 . . ?
N45 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N45 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N46 C54 N47 123.8(3) . . ?
N46 C54 N48 118.3(3) . . ?
N47 C54 N48 117.7(3) . . ?
N47 C55 H55A 109.5 . . ?
N47 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N47 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N47 C56 H56A 109.5 . . ?
N47 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N47 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N48 C57 H57A 109.5 . . ?
N48 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
N48 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N48 C58 H58A 109.5 . . ?
N48 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
N48 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C65 C61 C62 108.7(4) . . ?
C65 C61 Co1 70.2(2) . . ?
C62 C61 Co1 69.7(2) . . ?
C65 C61 H61 125.7 . . ?
C62 C61 H61 125.7 . . ?
Co1 C61 H61 126.0 . . ?
C63 C62 C61 107.4(4) . . ?
C63 C62 Co1 69.6(2) . . ?
C61 C62 Co1 69.7(2) . . ?
C63 C62 H62 126.3 . . ?
C61 C62 H62 126.3 . . ?
Co1 C62 H62 126.0 . . ?
C62 C63 C64 108.8(4) . . ?
C62 C63 Co1 69.8(2) . . ?
C64 C63 Co1 70.6(2) . . ?
C62 C63 H63 125.6 . . ?
C64 C63 H63 125.6 . . ?
Co1 C63 H63 125.6 . . ?
C63 C64 C65 107.0(4) . . ?
C63 C64 Co1 68.7(2) . . ?
C65 C64 Co1 69.2(2) . . ?
C63 C64 H64 126.5 . . ?
C65 C64 H64 126.5 . . ?
Co1 C64 H64 127.1 . . ?
C61 C65 C64 108.2(4) . . ?
C61 C65 Co1 69.5(2) . . ?
C64 C65 Co1 70.2(3) . . ?
C61 C65 H65 125.9 . . ?
C64 C65 H65 125.9 . . ?
Co1 C65 H65 126.0 . . ?
C67 C66 C70 109.0(4) . . ?
C67 C66 Co1 70.4(3) . . ?
C70 C66 Co1 69.9(3) . . ?
C67 C66 H66 125.5 . . ?
C70 C66 H66 125.5 . . ?
Co1 C66 H66 125.8 . . ?
C68 C67 C66 107.6(5) . . ?
C68 C67 Co1 69.7(3) . . ?
C66 C67 Co1 68.8(3) . . ?
C68 C67 H67 126.2 . . ?
C66 C67 H67 126.2 . . ?
Co1 C67 H67 126.8 . . ?
C67 C68 C69 109.8(4) . . ?
C67 C68 Co1 70.2(3) . . ?
C69 C68 Co1 70.1(3) . . ?
C67 C68 H68 125.1 . . ?
C69 C68 H68 125.1 . . ?
Co1 C68 H68 126.1 . . ?
C68 C69 C70 108.0(5) . . ?
C68 C69 Co1 69.6(3) . . ?
C70 C69 Co1 69.0(3) . . ?
C68 C69 H69 126.0 . . ?
C70 C69 H69 126.0 . . ?
Co1 C69 H69 127.0 . . ?
C66 C70 C69 105.6(5) . . ?
C66 C70 Co1 68.6(3) . . ?
C69 C70 Co1 69.4(3) . . ?
C66 C70 H70 127.2 . . ?
C69 C70 H70 127.2 . . ?
Co1 C70 H70 126.4 . . ?
N71 C71 C72 177.1(6) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N72 C73 C74 178.0(6) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N1 C1 N3 176.7(3) . . . . ?
Cu1 N1 C1 N3 -7.9(4) . . . . ?
C8 N1 C1 C2 -5.2(5) . . . . ?
Cu1 N1 C1 C2 170.3(2) . . . . ?
C9 N3 C1 N1 -134.2(3) . . . . ?
Cu3 N3 C1 N1 36.4(4) . . . . ?
C9 N3 C1 C2 47.6(4) . . . . ?
Cu3 N3 C1 C2 -141.8(3) . . . . ?
N1 C1 C2 C3 2.1(5) . . . . ?
N3 C1 C2 C3 -179.8(3) . . . . ?
C1 C2 C3 C4 2.0(5) . . . . ?
C2 C3 C4 C8 -2.9(5) . . . . ?
C2 C3 C4 C5 178.6(3) . . . . ?
C8 C4 C5 C6 3.0(5) . . . . ?
C3 C4 C5 C6 -178.5(3) . . . . ?
C4 C5 C6 C7 -0.4(5) . . . . ?
C8 N2 C7 N6 179.1(3) . . . . ?
Cu2 N2 C7 N6 -8.1(4) . . . . ?
C8 N2 C7 C6 2.2(5) . . . . ?
Cu2 N2 C7 C6 175.0(2) . . . . ?
C14 N6 C7 N2 142.7(3) . . . . ?
C14 N6 C7 C6 -40.4(5) . . . . ?
C5 C6 C7 N2 -2.3(5) . . . . ?
C5 C6 C7 N6 -179.0(3) . . . . ?
C1 N1 C8 N2 -174.4(3) . . . . ?
Cu1 N1 C8 N2 10.2(4) . . . . ?
C1 N1 C8 C4 4.2(5) . . . . ?
Cu1 N1 C8 C4 -171.2(2) . . . . ?
C7 N2 C8 N1 179.1(3) . . . . ?
Cu2 N2 C8 N1 7.0(4) . . . . ?
C7 N2 C8 C4 0.6(5) . . . . ?
Cu2 N2 C8 C4 -171.5(2) . . . . ?
C3 C4 C8 N1 -0.2(5) . . . . ?
C5 C4 C8 N1 178.4(3) . . . . ?
C3 C4 C8 N2 178.3(3) . . . . ?
C5 C4 C8 N2 -3.2(5) . . . . ?
C1 N3 C9 N4 -149.5(3) . . . . ?
Cu3 N3 C9 N4 41.0(4) . . . . ?
C1 N3 C9 N5 34.4(4) . . . . ?
Cu3 N3 C9 N5 -135.1(3) . . . . ?
C10 N4 C9 N3 24.1(5) . . . . ?
C11 N4 C9 N3 -152.3(3) . . . . ?
C10 N4 C9 N5 -159.7(3) . . . . ?
C11 N4 C9 N5 23.9(5) . . . . ?
C13 N5 C9 N3 30.3(5) . . . . ?
C12 N5 C9 N3 -140.5(3) . . . . ?
C13 N5 C9 N4 -145.8(3) . . . . ?
C12 N5 C9 N4 43.3(5) . . . . ?
C7 N6 C14 N7 141.9(3) . . . . ?
C7 N6 C14 N8 -43.4(5) . . . . ?
C15 N7 C14 N6 -21.3(5) . . . . ?
C16 N7 C14 N6 147.6(3) . . . . ?
C15 N7 C14 N8 163.6(3) . . . . ?
C16 N7 C14 N8 -27.5(5) . . . . ?
C18 N8 C14 N6 148.3(3) . . . . ?
C17 N8 C14 N6 -16.7(5) . . . . ?
C18 N8 C14 N7 -36.9(5) . . . . ?
C17 N8 C14 N7 158.1(3) . . . . ?
C28 N21 C21 N23 -177.7(3) . . . . ?
Cu1 N21 C21 N23 8.2(4) . . . . ?
C28 N21 C21 C22 6.1(5) . . . . ?
Cu1 N21 C21 C22 -168.0(2) . . . . ?
C29 N23 C21 N21 156.0(3) . . . . ?
Cu3 N23 C21 N21 -6.0(4) . . . . ?
C29 N23 C21 C22 -27.9(5) . . . . ?
Cu3 N23 C21 C22 170.2(2) . . . . ?
N21 C21 C22 C23 -6.2(5) . . . . ?
N23 C21 C22 C23 177.8(3) . . . . ?
C21 C22 C23 C24 0.7(5) . . . . ?
C22 C23 C24 C25 -175.6(3) . . . . ?
C22 C23 C24 C28 4.3(5) . . . . ?
C23 C24 C25 C26 177.5(3) . . . . ?
C28 C24 C25 C26 -2.5(5) . . . . ?
C24 C25 C26 C27 2.6(5) . . . . ?
C28 N22 C27 N26 177.0(3) . . . . ?
Cu2 N22 C27 N26 -11.3(4) . . . . ?
C28 N22 C27 C26 -6.8(5) . . . . ?
Cu2 N22 C27 C26 165.0(2) . . . . ?
C34 N26 C27 N22 -135.6(3) . . . . ?
C34 N26 C27 C26 48.2(4) . . . . ?
C25 C26 C27 N22 2.1(5) . . . . ?
C25 C26 C27 N26 178.1(3) . . . . ?
C21 N21 C28 N22 177.2(3) . . . . ?
Cu1 N21 C28 N22 -8.6(4) . . . . ?
C21 N21 C28 C24 -0.8(5) . . . . ?
Cu1 N21 C28 C24 173.5(2) . . . . ?
C27 N22 C28 N21 -171.1(3) . . . . ?
Cu2 N22 C28 N21 18.1(4) . . . . ?
C27 N22 C28 C24 6.9(4) . . . . ?
Cu2 N22 C28 C24 -163.9(2) . . . . ?
C23 C24 C28 N21 -4.4(5) . . . . ?
C25 C24 C28 N21 175.5(3) . . . . ?
C23 C24 C28 N22 177.7(3) . . . . ?
C25 C24 C28 N22 -2.3(5) . . . . ?
C32 N25 C29 N24 158.9(3) . . . . ?
C33 N25 C29 N24 -38.6(5) . . . . ?
C32 N25 C29 N23 -17.0(5) . . . . ?
C33 N25 C29 N23 145.5(3) . . . . ?
C30 N24 C29 N25 162.9(3) . . . . ?
C31 N24 C29 N25 -25.1(5) . . . . ?
C30 N24 C29 N23 -21.0(5) . . . . ?
C31 N24 C29 N23 151.0(3) . . . . ?
C21 N23 C29 N25 -51.6(4) . . . . ?
Cu3 N23 C29 N25 112.1(3) . . . . ?
C21 N23 C29 N24 132.5(3) . . . . ?
Cu3 N23 C29 N24 -63.8(3) . . . . ?
C27 N26 C34 N27 -150.8(3) . . . . ?
C27 N26 C34 N28 32.6(5) . . . . ?
C36 N27 C34 N26 23.7(5) . . . . ?
C35 N27 C34 N26 -151.3(3) . . . . ?
C36 N27 C34 N28 -159.5(3) . . . . ?
C35 N27 C34 N28 25.6(5) . . . . ?
C38 N28 C34 N26 -141.1(3) . . . . ?
C37 N28 C34 N26 28.2(5) . . . . ?
C38 N28 C34 N27 42.2(5) . . . . ?
C37 N28 C34 N27 -148.6(3) . . . . ?
C48 N41 C41 N43 -178.4(3) . . . . ?
Cu1 N41 C41 N43 -0.6(3) . . . . ?
C48 N41 C41 C42 -1.5(4) . . . . ?
Cu1 N41 C41 C42 176.3(2) . . . . ?
C49 N43 C41 N41 -135.5(3) . . . . ?
Cu2 N43 C41 N41 27.8(3) . . . . ?
C49 N43 C41 C42 47.6(4) . . . . ?
Cu2 N43 C41 C42 -149.0(2) . . . . ?
N41 C41 C42 C43 -3.2(5) . . . . ?
N43 C41 C42 C43 173.5(3) . . . . ?
C41 C42 C43 C44 2.5(5) . . . . ?
C42 C43 C44 C48 2.7(4) . . . . ?
C42 C43 C44 C45 -178.2(3) . . . . ?
C48 C44 C45 C46 4.8(4) . . . . ?
C43 C44 C45 C46 -174.3(3) . . . . ?
C44 C45 C46 C47 2.9(4) . . . . ?
C48 N42 C47 N46 -167.9(3) . . . . ?
Cu3 N42 C47 N46 6.6(3) . . . . ?
C48 N42 C47 C46 5.2(4) . . . . ?
Cu3 N42 C47 C46 179.7(2) . . . . ?
C54 N46 C47 N42 -141.7(3) . . . . ?
C54 N46 C47 C46 45.4(4) . . . . ?
C45 C46 C47 N42 -8.3(5) . . . . ?
C45 C46 C47 N46 164.3(3) . . . . ?
C47 N42 C48 N41 -178.1(3) . . . . ?
Cu3 N42 C48 N41 7.8(4) . . . . ?
C47 N42 C48 C44 3.0(4) . . . . ?
Cu3 N42 C48 C44 -171.1(2) . . . . ?
C41 N41 C48 N42 -171.8(3) . . . . ?
Cu1 N41 C48 N42 10.5(4) . . . . ?
C41 N41 C48 C44 7.1(4) . . . . ?
Cu1 N41 C48 C44 -170.6(2) . . . . ?
C45 C44 C48 N42 -8.0(4) . . . . ?
C43 C44 C48 N42 171.2(3) . . . . ?
C45 C44 C48 N41 173.2(3) . . . . ?
C43 C44 C48 N41 -7.7(4) . . . . ?
C41 N43 C49 N44 -146.4(3) . . . . ?
Cu2 N43 C49 N44 49.8(4) . . . . ?
C41 N43 C49 N45 37.9(4) . . . . ?
Cu2 N43 C49 N45 -126.0(3) . . . . ?
C51 N44 C49 N43 -146.3(3) . . . . ?
C50 N44 C49 N43 25.7(4) . . . . ?
C51 N44 C49 N45 29.7(4) . . . . ?
C50 N44 C49 N45 -158.4(3) . . . . ?
C53 N45 C49 N43 -148.5(3) . . . . ?
C52 N45 C49 N43 26.1(5) . . . . ?
C53 N45 C49 N44 35.7(5) . . . . ?
C52 N45 C49 N44 -149.7(3) . . . . ?
C47 N46 C54 N47 38.8(5) . . . . ?
C47 N46 C54 N48 -146.3(3) . . . . ?
C56 N47 C54 N46 -155.8(3) . . . . ?
C55 N47 C54 N46 22.5(5) . . . . ?
C56 N47 C54 N48 29.4(5) . . . . ?
C55 N47 C54 N48 -152.4(3) . . . . ?
C58 N48 C54 N46 26.6(5) . . . . ?
C57 N48 C54 N46 -135.8(3) . . . . ?
C58 N48 C54 N47 -158.3(3) . . . . ?
C57 N48 C54 N47 39.4(5) . . . . ?
C65 C61 C62 C63 0.1(5) . . . . ?
Co1 C61 C62 C63 59.7(3) . . . . ?
C65 C61 C62 Co1 -59.6(3) . . . . ?
C61 C62 C63 C64 0.4(5) . . . . ?
Co1 C62 C63 C64 60.0(3) . . . . ?
C61 C62 C63 Co1 -59.7(3) . . . . ?
C62 C63 C64 C65 -0.7(5) . . . . ?
Co1 C63 C64 C65 58.9(3) . . . . ?
C62 C63 C64 Co1 -59.6(3) . . . . ?
C62 C61 C65 C64 -0.5(5) . . . . ?
Co1 C61 C65 C64 -59.7(3) . . . . ?
C62 C61 C65 Co1 59.3(3) . . . . ?
C63 C64 C65 C61 0.7(5) . . . . ?
Co1 C64 C65 C61 59.3(3) . . . . ?
C63 C64 C65 Co1 -58.6(3) . . . . ?
C70 C66 C67 C68 0.2(6) . . . . ?
Co1 C66 C67 C68 -59.1(3) . . . . ?
C70 C66 C67 Co1 59.4(4) . . . . ?
C66 C67 C68 C69 -0.6(5) . . . . ?
Co1 C67 C68 C69 -59.1(3) . . . . ?
C66 C67 C68 Co1 58.6(3) . . . . ?
C67 C68 C69 C70 0.7(6) . . . . ?
Co1 C68 C69 C70 -58.5(3) . . . . ?
C67 C68 C69 Co1 59.2(3) . . . . ?
C67 C66 C70 C69 0.2(6) . . . . ?
Co1 C66 C70 C69 59.9(3) . . . . ?
C67 C66 C70 Co1 -59.7(4) . . . . ?
C68 C69 C70 C66 -0.5(6) . . . . ?
Co1 C69 C70 C66 -59.4(3) . . . . ?
C68 C69 C70 Co1 58.8(3) . . . . ?

_refine_diff_density_max         0.813
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.101

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 0.000 120 39 ' '
2 0.331 0.860 0.883 12 2 ' '
3 0.669 0.140 0.117 12 3 ' '
_platon_squeeze_details          
;
;

####################################################################### 
# 
# 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_ckrh12s
_database_code_depnum_ccdc_archive 'CCDC 1498079'
_audit_update_record             
;
2016-08-08 deposited with the CCDC.
2016-09-26 downloaded from the CCDC.
;
#============================================================================== 
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H48 B4 Cu4 F16 N16'
_chemical_formula_weight         1306.30

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   12.124(2)
_cell_length_b                   13.969(3)
_cell_length_c                   14.043(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.19(3)
_cell_angle_gamma                90
_cell_volume                     2368.6(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    6926
_cell_measurement_theta_min      2.06
_cell_measurement_theta_max      30.08

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_F_000             1312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.885
_shelx_estimated_absorpt_T_min   0.519
_shelx_estimated_absorpt_T_max   0.765
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.519
_exptl_absorpt_correction_T_max  0.765
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'NONIUS KAPPA CCD'
_diffrn_measurement_method       'O-Scan    '
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38821
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.061
_diffrn_reflns_theta_max         30.081
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6926
_reflns_number_gt                4759
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'COLLECT (Bruker AXS, 1997-2009)'
_computing_cell_refinement       'DENZO/SKALEPACK (Bruker AXS, 1997-2009)'
_computing_data_reduction        'DENZO/SKALEPACK (Bruker AXS, 1997-2009)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XPMA (Zsolnai, Huttner, 1994)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0397P)²+0.8761P] 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_number_reflns         6926
_refine_ls_number_parameters     347
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.0923
_refine_ls_wR_factor_gt          0.0803
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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
Cu1 Cu 0.00537(2) 0.92686(2) 0.04653(2) 0.01518(8) Uani 1 1 d . . . . .
Cu2 Cu 0.01735(2) 0.76936(2) 0.12506(2) 0.01733(8) Uani 1 1 d . . . . .
F1 F 0.04851(13) 0.60022(10) 0.15307(11) 0.0338(4) Uani 1 1 d . . . . .
F2 F -0.00061(15) 0.56536(12) 0.30229(13) 0.0439(4) Uani 1 1 d . . . . .
F3 F -0.04495(15) 0.46376(11) 0.17735(14) 0.0485(5) Uani 1 1 d . . . . .
F4 F 0.13323(13) 0.47848(11) 0.23906(11) 0.0342(4) Uani 1 1 d . . . . .
F5 F 0.49020(15) 0.44536(12) 0.17515(12) 0.0410(4) Uani 1 1 d . . . . .
F6 F 0.61800(12) 0.34362(11) 0.12534(11) 0.0311(4) Uani 1 1 d . . . . .
F7 F 0.47043(14) 0.28458(13) 0.19207(13) 0.0458(5) Uani 1 1 d . . . . .
F8 F 0.44811(15) 0.35342(12) 0.04405(11) 0.0400(4) Uani 1 1 d . . . . .
N1 N 0.16358(16) 0.93776(13) 0.06768(13) 0.0141(4) Uani 1 1 d . . . . .
N2 N -0.15152(16) 0.91566(13) 0.01475(13) 0.0136(4) Uani 1 1 d . . . . .
N3 N 0.16913(16) 0.79481(13) 0.15381(13) 0.0166(4) Uani 1 1 d . . . . .
N4 N 0.30740(17) 0.67186(14) 0.18609(14) 0.0193(4) Uani 1 1 d . . . . .
N5 N 0.20357(17) 0.71102(14) 0.30031(14) 0.0188(4) Uani 1 1 d . . . . .
N6 N -0.13529(16) 0.76668(13) 0.09013(14) 0.0161(4) Uani 1 1 d . . . . .
N7 N -0.20709(17) 0.60921(14) 0.05995(14) 0.0207(4) Uani 1 1 d . . . . .
N8 N -0.22872(17) 0.67225(14) 0.19995(14) 0.0207(4) Uani 1 1 d . . . . .
B1 B 0.0342(3) 0.5262(2) 0.2186(2) 0.0277(7) Uani 1 1 d . . . . .
B2 B 0.5062(3) 0.3568(2) 0.1341(2) 0.0238(6) Uani 1 1 d . . . . .
C2 C 0.22463(19) 0.87110(16) 0.12083(15) 0.0150(5) Uani 1 1 d . . . . .
C3 C 0.34085(19) 0.88283(16) 0.14340(16) 0.0163(5) Uani 1 1 d . . . . .
H3 H 0.3809 0.8378 0.1811 0.020 Uiso 1 1 calc R U . . .
C4 C 0.3925(2) 0.96003(16) 0.10958(15) 0.0166(5) Uani 1 1 d . . . . .
H4 H 0.4686 0.9672 0.1229 0.020 Uiso 1 1 calc R U . . .
C5 C 0.33182(19) 1.02957(16) 0.05432(15) 0.0153(5) Uani 1 1 d . . . . .
C1 C 0.21660(19) 1.01697(15) 0.03553(15) 0.0139(5) Uani 1 1 d . . . . .
C8 C -0.20117(19) 0.83469(16) 0.04550(15) 0.0149(5) Uani 1 1 d . . . . .
C7 C -0.3174(2) 0.82107(17) 0.02979(17) 0.0184(5) Uani 1 1 d . . . . .
H7 H -0.3501 0.7669 0.0536 0.022 Uiso 1 1 calc R U . . .
C6 C -0.3806(2) 0.88727(16) -0.01993(16) 0.0171(5) Uani 1 1 d . . . . .
H6 H -0.4565 0.8778 -0.0315 0.021 Uiso 1 1 calc R U . . .
C9 C 0.2274(2) 0.72807(16) 0.21176(16) 0.0159(5) Uani 1 1 d . . . . .
C10 C 0.3488(2) 0.60916(18) 0.26537(17) 0.0233(5) Uani 1 1 d . . . . .
H10A H 0.4263 0.6217 0.2848 0.028 Uiso 1 1 calc R U . . .
H10B H 0.3399 0.5422 0.2479 0.028 Uiso 1 1 calc R U . . .
C11 C 0.2760(2) 0.63587(17) 0.34445(17) 0.0217(5) Uani 1 1 d . . . . .
H11A H 0.2331 0.5813 0.3628 0.026 Uiso 1 1 calc R U . . .
H11B H 0.3202 0.6599 0.4004 0.026 Uiso 1 1 calc R U . . .
C12 C 0.3451(2) 0.66090(18) 0.09122(18) 0.0270(6) Uani 1 1 d . . . . .
H12A H 0.2978 0.6970 0.0459 0.041 Uiso 1 1 calc R U . . .
H12B H 0.3427 0.5945 0.0735 0.041 Uiso 1 1 calc R U . . .
H12C H 0.4197 0.6840 0.0916 0.041 Uiso 1 1 calc R U . . .
C13 C 0.1273(2) 0.76149(18) 0.35508(17) 0.0225(5) Uani 1 1 d . . . . .
H13A H 0.1677 0.7948 0.4069 0.034 Uiso 1 1 calc R U . . .
H13B H 0.0774 0.7166 0.3802 0.034 Uiso 1 1 calc R U . . .
H13C H 0.0858 0.8067 0.3146 0.034 Uiso 1 1 calc R U . . .
C14 C -0.18916(19) 0.68398(16) 0.11561(16) 0.0165(5) Uani 1 1 d . . . . .
C15 C -0.2723(2) 0.53692(17) 0.10569(18) 0.0243(6) Uani 1 1 d . . . . .
H15A H -0.2371 0.4746 0.1055 0.029 Uiso 1 1 calc R U . . .
H15B H -0.3466 0.5322 0.0741 0.029 Uiso 1 1 calc R U . . .
C16 C -0.2739(2) 0.57556(18) 0.20776(18) 0.0250(6) Uani 1 1 d . . . . .
H16A H -0.3486 0.5773 0.2271 0.030 Uiso 1 1 calc R U . . .
H16B H -0.2278 0.5371 0.2530 0.030 Uiso 1 1 calc R U . . .
C17 C -0.1740(2) 0.59591(19) -0.03574(18) 0.0287(6) Uani 1 1 d . . . . .
H17A H -0.2386 0.5929 -0.0804 0.043 Uiso 1 1 calc R U . . .
H17B H -0.1329 0.5374 -0.0384 0.043 Uiso 1 1 calc R U . . .
H17C H -0.1284 0.6487 -0.0518 0.043 Uiso 1 1 calc R U . . .
C18 C -0.2099(2) 0.73560(19) 0.28228(18) 0.0260(6) Uani 1 1 d . . . . .
H18A H -0.1556 0.7077 0.3280 0.039 Uiso 1 1 calc R U . . .
H18B H -0.2780 0.7444 0.3111 0.039 Uiso 1 1 calc R U . . .
H18C H -0.1836 0.7964 0.2619 0.039 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 1.920(2) . ?
Cu1 N2 1.920(2) . ?
Cu1 Cu1 2.4226(6) 3_575 ?
Cu1 Cu2 2.4594(6) . ?
Cu2 N6 1.872(2) . ?
Cu2 N3 1.882(2) . ?
Cu2 F1 2.4193(15) . ?
F1 B1 1.406(3) . ?
F2 B1 1.396(4) . ?
F3 B1 1.384(3) . ?
F4 B1 1.381(4) . ?
F5 B2 1.386(3) . ?
F6 B2 1.384(3) . ?
F7 B2 1.391(3) . ?
F8 B2 1.391(3) . ?
N1 C2 1.368(3) . ?
N1 C1 1.376(3) . ?
N2 C8 1.369(3) . ?
N2 C1 1.381(3) 3_575 ?
N3 C2 1.364(3) . ?
N3 C9 1.388(3) . ?
N4 C9 1.323(3) . ?
N4 C12 1.455(3) . ?
N4 C10 1.469(3) . ?
N5 C9 1.323(3) . ?
N5 C13 1.440(3) . ?
N5 C11 1.469(3) . ?
N6 C8 1.357(3) . ?
N6 C14 1.390(3) . ?
N7 C14 1.311(3) . ?
N7 C17 1.449(3) . ?
N7 C15 1.466(3) . ?
N8 C14 1.328(3) . ?
N8 C18 1.457(3) . ?
N8 C16 1.465(3) . ?
C2 C3 1.426(3) . ?
C3 C4 1.355(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.409(3) . ?
C4 H4 0.9300 . ?
C5 C1 1.409(3) . ?
C5 C6 1.408(3) 3_575 ?
C1 N2 1.381(3) 3_575 ?
C8 C7 1.420(3) . ?
C7 C6 1.353(3) . ?
C7 H7 0.9300 . ?
C6 C5 1.408(3) 3_575 ?
C6 H6 0.9300 . ?
C10 C11 1.526(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C15 C16 1.533(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N2 175.48(8) . . ?
N1 Cu1 Cu1 91.19(6) . 3_575 ?
N2 Cu1 Cu1 86.54(6) . 3_575 ?
N1 Cu1 Cu2 89.08(6) . . ?
N2 Cu1 Cu2 92.77(6) . . ?
Cu1 Cu1 Cu2 173.99(2) 3_575 . ?
N6 Cu2 N3 169.93(8) . . ?
N6 Cu2 F1 99.16(7) . . ?
N3 Cu2 F1 90.82(7) . . ?
N6 Cu2 Cu1 83.31(6) . . ?
N3 Cu2 Cu1 86.80(6) . . ?
F1 Cu2 Cu1 161.54(4) . . ?
B1 F1 Cu2 142.96(16) . . ?
C2 N1 C1 118.7(2) . . ?
C2 N1 Cu1 120.92(15) . . ?
C1 N1 Cu1 120.17(15) . . ?
C8 N2 C1 118.50(19) . 3_575 ?
C8 N2 Cu1 116.65(15) . . ?
C1 N2 Cu1 124.86(15) 3_575 . ?
C2 N3 C9 118.9(2) . . ?
C2 N3 Cu2 125.29(15) . . ?
C9 N3 Cu2 115.78(15) . . ?
C9 N4 C12 127.6(2) . . ?
C9 N4 C10 110.85(19) . . ?
C12 N4 C10 121.1(2) . . ?
C9 N5 C13 128.3(2) . . ?
C9 N5 C11 110.6(2) . . ?
C13 N5 C11 120.84(19) . . ?
C8 N6 C14 115.47(19) . . ?
C8 N6 Cu2 129.31(15) . . ?
C14 N6 Cu2 115.20(15) . . ?
C14 N7 C17 127.6(2) . . ?
C14 N7 C15 110.76(19) . . ?
C17 N7 C15 121.6(2) . . ?
C14 N8 C18 126.1(2) . . ?
C14 N8 C16 110.4(2) . . ?
C18 N8 C16 122.2(2) . . ?
F4 B1 F3 109.9(2) . . ?
F4 B1 F2 109.7(2) . . ?
F3 B1 F2 110.4(3) . . ?
F4 B1 F1 109.5(2) . . ?
F3 B1 F1 108.1(2) . . ?
F2 B1 F1 109.1(2) . . ?
F6 B2 F5 109.3(2) . . ?
F6 B2 F8 109.5(2) . . ?
F5 B2 F8 109.3(2) . . ?
F6 B2 F7 108.4(2) . . ?
F5 B2 F7 109.9(2) . . ?
F8 B2 F7 110.4(2) . . ?
N3 C2 N1 117.3(2) . . ?
N3 C2 C3 121.5(2) . . ?
N1 C2 C3 121.2(2) . . ?
C4 C3 C2 119.5(2) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.5(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C1 C5 C6 118.6(2) . 3_575 ?
C1 C5 C4 118.5(2) . . ?
C6 C5 C4 122.9(2) 3_575 . ?
N1 C1 N2 117.0(2) . 3_575 ?
N1 C1 C5 121.6(2) . . ?
N2 C1 C5 121.4(2) 3_575 . ?
N6 C8 N2 117.8(2) . . ?
N6 C8 C7 120.8(2) . . ?
N2 C8 C7 121.3(2) . . ?
C6 C7 C8 119.7(2) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C7 C6 C5 120.3(2) . 3_575 ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 3_575 . ?
N4 C9 N5 112.1(2) . . ?
N4 C9 N3 125.9(2) . . ?
N5 C9 N3 121.9(2) . . ?
N4 C10 C11 103.02(19) . . ?
N4 C10 H10A 111.2 . . ?
C11 C10 H10A 111.2 . . ?
N4 C10 H10B 111.2 . . ?
C11 C10 H10B 111.2 . . ?
H10A C10 H10B 109.1 . . ?
N5 C11 C10 103.33(18) . . ?
N5 C11 H11A 111.1 . . ?
C10 C11 H11A 111.1 . . ?
N5 C11 H11B 111.1 . . ?
C10 C11 H11B 111.1 . . ?
H11A C11 H11B 109.1 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N5 C13 H13A 109.5 . . ?
N5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N7 C14 N8 112.3(2) . . ?
N7 C14 N6 124.4(2) . . ?
N8 C14 N6 123.3(2) . . ?
N7 C15 C16 102.71(19) . . ?
N7 C15 H15A 111.2 . . ?
C16 C15 H15A 111.2 . . ?
N7 C15 H15B 111.2 . . ?
C16 C15 H15B 111.2 . . ?
H15A C15 H15B 109.1 . . ?
N8 C16 C15 102.60(19) . . ?
N8 C16 H16A 111.2 . . ?
C15 C16 H16A 111.2 . . ?
N8 C16 H16B 111.2 . . ?
C15 C16 H16B 111.2 . . ?
H16A C16 H16B 109.2 . . ?
N7 C17 H17A 109.5 . . ?
N7 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N7 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N8 C18 H18A 109.5 . . ?
N8 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N8 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N6 Cu2 N3 C2 -18.2(6) . . . . ?
F1 Cu2 N3 C2 154.33(19) . . . . ?
Cu1 Cu2 N3 C2 -7.35(18) . . . . ?
N6 Cu2 N3 C9 163.3(4) . . . . ?
F1 Cu2 N3 C9 -24.20(16) . . . . ?
Cu1 Cu2 N3 C9 174.12(16) . . . . ?
N3 Cu2 N6 C8 8.3(6) . . . . ?
F1 Cu2 N6 C8 -164.04(19) . . . . ?
Cu1 Cu2 N6 C8 -2.51(19) . . . . ?
N3 Cu2 N6 C14 -170.0(4) . . . . ?
F1 Cu2 N6 C14 17.63(17) . . . . ?
Cu1 Cu2 N6 C14 179.16(16) . . . . ?
Cu2 F1 B1 F4 -129.1(2) . . . . ?
Cu2 F1 B1 F3 111.1(3) . . . . ?
Cu2 F1 B1 F2 -9.0(4) . . . . ?
C9 N3 C2 N1 -176.98(19) . . . . ?
Cu2 N3 C2 N1 4.5(3) . . . . ?
C9 N3 C2 C3 0.9(3) . . . . ?
Cu2 N3 C2 C3 -177.57(16) . . . . ?
C1 N1 C2 N3 178.23(19) . . . . ?
Cu1 N1 C2 N3 3.1(3) . . . . ?
C1 N1 C2 C3 0.3(3) . . . . ?
Cu1 N1 C2 C3 -174.79(16) . . . . ?
N3 C2 C3 C4 -179.6(2) . . . . ?
N1 C2 C3 C4 -1.8(3) . . . . ?
C2 C3 C4 C5 1.5(3) . . . . ?
C3 C4 C5 C1 0.2(3) . . . . ?
C3 C4 C5 C6 177.9(2) . . . 3_575 ?
C2 N1 C1 N2 -177.61(18) . . . 3_575 ?
Cu1 N1 C1 N2 -2.5(3) . . . 3_575 ?
C2 N1 C1 C5 1.4(3) . . . . ?
Cu1 N1 C1 C5 176.57(15) . . . . ?
C6 C5 C1 N1 -179.5(2) 3_575 . . . ?
C4 C5 C1 N1 -1.7(3) . . . . ?
C6 C5 C1 N2 -0.5(3) 3_575 . . 3_575 ?
C4 C5 C1 N2 177.3(2) . . . 3_575 ?
C14 N6 C8 N2 -176.91(19) . . . . ?
Cu2 N6 C8 N2 4.8(3) . . . . ?
C14 N6 C8 C7 1.9(3) . . . . ?
Cu2 N6 C8 C7 -176.44(16) . . . . ?
C1 N2 C8 N6 176.38(19) 3_575 . . . ?
Cu1 N2 C8 N6 -4.1(3) . . . . ?
C1 N2 C8 C7 -2.4(3) 3_575 . . . ?
Cu1 N2 C8 C7 177.09(16) . . . . ?
N6 C8 C7 C6 -176.0(2) . . . . ?
N2 C8 C7 C6 2.7(3) . . . . ?
C8 C7 C6 C5 -1.4(3) . . . 3_575 ?
C12 N4 C9 N5 171.0(2) . . . . ?
C10 N4 C9 N5 -2.0(3) . . . . ?
C12 N4 C9 N3 -6.0(4) . . . . ?
C10 N4 C9 N3 -179.0(2) . . . . ?
C13 N5 C9 N4 175.5(2) . . . . ?
C11 N5 C9 N4 1.5(3) . . . . ?
C13 N5 C9 N3 -7.4(4) . . . . ?
C11 N5 C9 N3 178.7(2) . . . . ?
C2 N3 C9 N4 -64.2(3) . . . . ?
Cu2 N3 C9 N4 114.4(2) . . . . ?
C2 N3 C9 N5 119.0(2) . . . . ?
Cu2 N3 C9 N5 -62.3(3) . . . . ?
C9 N4 C10 C11 1.6(3) . . . . ?
C12 N4 C10 C11 -172.0(2) . . . . ?
C9 N5 C11 C10 -0.4(3) . . . . ?
C13 N5 C11 C10 -174.9(2) . . . . ?
N4 C10 C11 N5 -0.6(2) . . . . ?
C17 N7 C14 N8 -178.8(2) . . . . ?
C15 N7 C14 N8 3.7(3) . . . . ?
C17 N7 C14 N6 1.4(4) . . . . ?
C15 N7 C14 N6 -176.2(2) . . . . ?
C18 N8 C14 N7 171.2(2) . . . . ?
C16 N8 C14 N7 4.1(3) . . . . ?
C18 N8 C14 N6 -8.9(4) . . . . ?
C16 N8 C14 N6 -176.1(2) . . . . ?
C8 N6 C14 N7 88.5(3) . . . . ?
Cu2 N6 C14 N7 -92.9(2) . . . . ?
C8 N6 C14 N8 -91.3(3) . . . . ?
Cu2 N6 C14 N8 87.2(2) . . . . ?
C14 N7 C15 C16 -9.2(3) . . . . ?
C17 N7 C15 C16 173.0(2) . . . . ?
C14 N8 C16 C15 -9.4(3) . . . . ?
C18 N8 C16 C15 -177.2(2) . . . . ?
N7 C15 C16 N8 10.6(3) . . . . ?

_refine_diff_density_max         0.568
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.101

####################################################################### 
# 
# 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_sl473n
_database_code_depnum_ccdc_archive 'CCDC 1498080'
_audit_update_record             
;
2016-08-09 deposited with the CCDC.
2016-09-26 downloaded from the CCDC.
;
#==============================================================================
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H28 N8'
_chemical_formula_weight         356.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.442(3)
_cell_length_b                   11.747(2)
_cell_length_c                   13.211(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.68(3)
_cell_angle_gamma                90
_cell_volume                     1913.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    5581
_cell_measurement_theta_min      2.11
_cell_measurement_theta_max      30.05

_exptl_crystal_description       cubic
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_F_000             768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'NONIUS KAPPA CCD'
_diffrn_measurement_method       'O-Scan    '
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10733
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_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         2.112
_diffrn_reflns_theta_max         30.048
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5581
_reflns_number_gt                4098
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'COLLECT (Bruker AXS, 1997-2009)'
_computing_cell_refinement       'DENZO/SKALEPACK (Bruker AXS, 1997-2009)'
_computing_data_reduction        'DENZO/SKALEPACK (Bruker AXS, 1997-2009)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XPMA (Zsolnai, Huttner, 1994)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0767P)²+0.1809P] 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_number_reflns         5581
_refine_ls_number_parameters     243
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1379
_refine_ls_wR_factor_gt          0.1187
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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
N1 N 0.76810(7) 0.13654(8) 0.17067(7) 0.0211(2) Uani 1 1 d . . . . .
N2 N 0.59106(8) 0.18779(8) 0.18032(7) 0.0208(2) Uani 1 1 d . . . . .
N3 N 0.94630(8) 0.08359(9) 0.15051(8) 0.0251(2) Uani 1 1 d . . . . .
N4 N 0.87269(8) 0.15096(9) -0.01589(8) 0.0253(2) Uani 1 1 d . . . . .
N5 N 1.03983(8) 0.21118(9) 0.06244(8) 0.0271(2) Uani 1 1 d . . . . .
N6 N 0.41021(8) 0.24307(9) 0.18329(8) 0.0234(2) Uani 1 1 d . . . . .
N7 N 0.42420(8) 0.25660(8) 0.00484(7) 0.0244(2) Uani 1 1 d . . . . .
N8 N 0.35759(8) 0.40608(8) 0.09223(8) 0.0238(2) Uani 1 1 d . . . . .
C1 C 0.84787(9) 0.05994(10) 0.18409(9) 0.0216(2) Uani 1 1 d . . . . .
C2 C 0.83886(9) -0.04499(10) 0.23674(9) 0.0230(2) Uani 1 1 d . . . . .
H2 H 0.8973 -0.0949 0.2469 0.028 Uiso 1 1 calc R U . . .
C3 C 0.74381(9) -0.07127(10) 0.27191(9) 0.0222(2) Uani 1 1 d . . . . .
H3 H 0.7367 -0.1394 0.3062 0.027 Uiso 1 1 calc R U . . .
C4 C 0.65604(9) 0.00617(10) 0.25575(8) 0.0206(2) Uani 1 1 d . . . . .
C5 C 0.55221(9) -0.01322(10) 0.28499(9) 0.0233(2) Uani 1 1 d . . . . .
H5 H 0.5389 -0.0789 0.3206 0.028 Uiso 1 1 calc R U . . .
C6 C 0.47177(10) 0.06478(10) 0.26079(9) 0.0241(2) Uani 1 1 d . . . . .
H6 H 0.4034 0.0528 0.2799 0.029 Uiso 1 1 calc R U . . .
C7 C 0.49349(9) 0.16476(10) 0.20600(9) 0.0216(2) Uani 1 1 d . . . . .
C8 C 0.67180(9) 0.10962(10) 0.20361(8) 0.0199(2) Uani 1 1 d . . . . .
C9 C 0.94945(9) 0.14725(10) 0.06935(9) 0.0240(2) Uani 1 1 d . . . . .
C10 C 0.83466(11) 0.25936(11) -0.06014(11) 0.0309(3) Uani 1 1 d . . . . .
H10A H 0.7639 0.2754 -0.0423 0.046 Uiso 1 1 calc R U . . .
H10B H 0.8310 0.2557 -0.1331 0.046 Uiso 1 1 calc R U . . .
H10C H 0.8839 0.3186 -0.0342 0.046 Uiso 1 1 calc R U . . .
C11 C 0.79515(11) 0.05923(11) -0.03742(10) 0.0307(3) Uani 1 1 d . . . . .
H11A H 0.8253 -0.0098 -0.0068 0.046 Uiso 1 1 calc R U . . .
H11B H 0.7790 0.0491 -0.1100 0.046 Uiso 1 1 calc R U . . .
H11C H 0.7298 0.0777 -0.0097 0.046 Uiso 1 1 calc R U . . .
C12 C 1.11737(10) 0.23154(12) 0.15310(11) 0.0318(3) Uani 1 1 d . . . . .
H12A H 1.0814 0.2254 0.2128 0.048 Uiso 1 1 calc R U . . .
H12B H 1.1474 0.3065 0.1498 0.048 Uiso 1 1 calc R U . . .
H12C H 1.1745 0.1762 0.1565 0.048 Uiso 1 1 calc R U . . .
C13 C 1.07901(11) 0.23363(12) -0.03509(11) 0.0324(3) Uani 1 1 d . . . . .
H13A H 1.0373 0.1901 -0.0879 0.049 Uiso 1 1 calc R U . . .
H13B H 1.1540 0.2124 -0.0305 0.049 Uiso 1 1 calc R U . . .
H13C H 1.0714 0.3132 -0.0509 0.049 Uiso 1 1 calc R U . . .
C14 C 0.40132(9) 0.29932(10) 0.09640(9) 0.0217(2) Uani 1 1 d . . . . .
C15 C 0.48217(11) 0.32410(12) -0.06326(10) 0.0326(3) Uani 1 1 d . . . . .
H15A H 0.4796 0.4030 -0.0449 0.049 Uiso 1 1 calc R U . . .
H15B H 0.4487 0.3142 -0.1325 0.049 Uiso 1 1 calc R U . . .
H15C H 0.5563 0.2995 -0.0572 0.049 Uiso 1 1 calc R U . . .
C16 C 0.43308(11) 0.13492(11) -0.01037(10) 0.0305(3) Uani 1 1 d . . . . .
H16A H 0.5077 0.1124 0.0043 0.046 Uiso 1 1 calc R U . . .
H16B H 0.4063 0.1164 -0.0799 0.046 Uiso 1 1 calc R U . . .
H16C H 0.3911 0.0954 0.0345 0.046 Uiso 1 1 calc R U . . .
C17 C 0.29024(10) 0.45005(11) 0.00197(10) 0.0286(3) Uani 1 1 d . . . . .
H17A H 0.2853 0.3942 -0.0515 0.043 Uiso 1 1 calc R U . . .
H17B H 0.3220 0.5185 -0.0204 0.043 Uiso 1 1 calc R U . . .
H17C H 0.2190 0.4664 0.0184 0.043 Uiso 1 1 calc R U . . .
C18 C 0.34711(10) 0.46642(11) 0.18593(10) 0.0268(3) Uani 1 1 d . . . . .
H18A H 0.2794 0.4468 0.2087 0.040 Uiso 1 1 calc R U . . .
H18B H 0.3493 0.5469 0.1739 0.040 Uiso 1 1 calc R U . . .
H18C H 0.4058 0.4455 0.2374 0.040 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
N1 C1 1.3339(15) . ?
N1 C8 1.3654(15) . ?
N2 C7 1.3312(15) . ?
N2 C8 1.3654(14) . ?
N3 C9 1.3121(16) . ?
N3 C1 1.3852(15) . ?
N4 C9 1.3765(16) . ?
N4 C11 1.4489(16) . ?
N4 C10 1.4537(16) . ?
N5 C9 1.3653(15) . ?
N5 C12 1.4538(18) . ?
N5 C13 1.4612(17) . ?
N6 C14 1.3163(15) . ?
N6 C7 1.3881(15) . ?
N7 C14 1.3741(15) . ?
N7 C16 1.4496(16) . ?
N7 C15 1.4600(16) . ?
N8 C14 1.3652(15) . ?
N8 C18 1.4473(16) . ?
N8 C17 1.4574(15) . ?
C1 C2 1.4271(16) . ?
C2 C3 1.3626(17) . ?
C2 H2 0.9300 . ?
C3 C4 1.4154(16) . ?
C3 H3 0.9300 . ?
C4 C5 1.4155(16) . ?
C4 C8 1.4233(16) . ?
C5 C6 1.3630(17) . ?
C5 H5 0.9300 . ?
C6 C7 1.4243(17) . ?
C6 H6 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C8 118.07(10) . . ?
C7 N2 C8 118.32(10) . . ?
C9 N3 C1 120.01(10) . . ?
C9 N4 C11 120.54(10) . . ?
C9 N4 C10 120.64(10) . . ?
C11 N4 C10 113.58(10) . . ?
C9 N5 C12 119.82(11) . . ?
C9 N5 C13 122.21(11) . . ?
C12 N5 C13 115.71(10) . . ?
C14 N6 C7 119.64(10) . . ?
C14 N7 C16 120.71(10) . . ?
C14 N7 C15 121.44(10) . . ?
C16 N7 C15 113.39(10) . . ?
C14 N8 C18 119.76(10) . . ?
C14 N8 C17 122.75(10) . . ?
C18 N8 C17 114.74(10) . . ?
N1 C1 N3 119.75(10) . . ?
N1 C1 C2 122.81(11) . . ?
N3 C1 C2 117.37(10) . . ?
C3 C2 C1 119.36(11) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 119.35(11) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 124.70(11) . . ?
C3 C4 C8 117.93(10) . . ?
C5 C4 C8 117.34(10) . . ?
C6 C5 C4 119.74(11) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 119.36(11) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
N2 C7 N6 119.34(10) . . ?
N2 C7 C6 122.58(10) . . ?
N6 C7 C6 118.00(10) . . ?
N2 C8 N1 115.02(10) . . ?
N2 C8 C4 122.58(10) . . ?
N1 C8 C4 122.37(10) . . ?
N3 C9 N5 118.88(11) . . ?
N3 C9 N4 126.39(11) . . ?
N5 C9 N4 114.55(11) . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 H12A 109.5 . . ?
N5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N5 C13 H13A 109.5 . . ?
N5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N6 C14 N8 118.88(11) . . ?
N6 C14 N7 125.53(11) . . ?
N8 C14 N7 115.36(10) . . ?
N7 C15 H15A 109.5 . . ?
N7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N7 C16 H16A 109.5 . . ?
N7 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N7 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N8 C17 H17A 109.5 . . ?
N8 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N8 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N8 C18 H18A 109.5 . . ?
N8 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N8 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N1 C1 N3 179.18(10) . . . . ?
C8 N1 C1 C2 -4.03(16) . . . . ?
C9 N3 C1 N1 -31.90(17) . . . . ?
C9 N3 C1 C2 151.14(11) . . . . ?
N1 C1 C2 C3 2.56(18) . . . . ?
N3 C1 C2 C3 179.42(11) . . . . ?
C1 C2 C3 C4 -0.16(17) . . . . ?
C2 C3 C4 C5 177.44(11) . . . . ?
C2 C3 C4 C8 -0.54(16) . . . . ?
C3 C4 C5 C6 -176.53(11) . . . . ?
C8 C4 C5 C6 1.46(16) . . . . ?
C4 C5 C6 C7 0.19(17) . . . . ?
C8 N2 C7 N6 179.86(10) . . . . ?
C8 N2 C7 C6 3.05(16) . . . . ?
C14 N6 C7 N2 38.46(16) . . . . ?
C14 N6 C7 C6 -144.59(11) . . . . ?
C5 C6 C7 N2 -2.58(18) . . . . ?
C5 C6 C7 N6 -179.43(10) . . . . ?
C7 N2 C8 N1 177.02(10) . . . . ?
C7 N2 C8 C4 -1.25(16) . . . . ?
C1 N1 C8 N2 -175.03(10) . . . . ?
C1 N1 C8 C4 3.25(16) . . . . ?
C3 C4 C8 N2 177.15(10) . . . . ?
C5 C4 C8 N2 -0.98(16) . . . . ?
C3 C4 C8 N1 -1.00(16) . . . . ?
C5 C4 C8 N1 -179.13(10) . . . . ?
C1 N3 C9 N5 150.72(11) . . . . ?
C1 N3 C9 N4 -34.43(18) . . . . ?
C12 N5 C9 N3 -15.94(17) . . . . ?
C13 N5 C9 N3 146.24(12) . . . . ?
C12 N5 C9 N4 168.62(11) . . . . ?
C13 N5 C9 N4 -29.21(16) . . . . ?
C11 N4 C9 N3 -18.71(18) . . . . ?
C10 N4 C9 N3 134.08(13) . . . . ?
C11 N4 C9 N5 156.33(11) . . . . ?
C10 N4 C9 N5 -50.88(15) . . . . ?
C7 N6 C14 N8 -150.23(10) . . . . ?
C7 N6 C14 N7 35.52(17) . . . . ?
C18 N8 C14 N6 15.36(16) . . . . ?
C17 N8 C14 N6 -144.88(12) . . . . ?
C18 N8 C14 N7 -169.81(10) . . . . ?
C17 N8 C14 N7 29.95(15) . . . . ?
C16 N7 C14 N6 16.74(17) . . . . ?
C15 N7 C14 N6 -138.00(12) . . . . ?
C16 N7 C14 N8 -157.69(10) . . . . ?
C15 N7 C14 N8 47.57(15) . . . . ?

_refine_diff_density_max         0.397
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.111

