# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 966775'
_audit_update_record             
;
2016-09-17 deposited with the CCDC.
2016-09-30 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            'C122 H123 Cl6 Cu4 N47 O25'
_chemical_formula_weight         3114.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   16.848(4)
_cell_length_b                   15.524(4)
_cell_length_c                   27.236(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.622(5)
_cell_angle_gamma                90
_cell_volume                     6952(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9498
_cell_measurement_theta_min      1.24
_cell_measurement_theta_max      25.10

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_F_000             3204
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_exptl_absorpt_coefficient_mu    0.806
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Smart AXS'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45566
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.239
_diffrn_reflns_theta_max         25.105
_diffrn_reflns_theta_full        25.105
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             12289
_reflns_number_gt                9498
_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       'Bruker Smart AXS software'
_computing_cell_refinement       'Saint+, 2004'
_computing_data_reduction        'Saint+, 2004'
_computing_structure_solution    'direct methods'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 3D, Version 4.0'
_computing_publication_material  WinGX
_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)+(0.0887P)²+12.3039P] 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         12289
_refine_ls_number_parameters     938
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1632
_refine_ls_wR_factor_gt          0.1467
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_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
Cu01 Cu 0.71336(3) 0.18134(3) 0.18009(2) 0.02069(14) Uani 1 1 d . . . . .
Cu02 Cu 0.69716(3) -0.01249(3) 0.11523(2) 0.02278(14) Uani 1 1 d . . . . .
Cl20 Cl 1.00195(6) -0.17715(7) 0.11832(4) 0.0317(2) Uani 1 1 d . . . . .
Cl10 Cl 0.76422(6) -0.37137(6) 0.24439(4) 0.0270(2) Uani 1 1 d . . . . .
Cl30 Cl 0.46935(6) -0.39210(7) 0.08733(4) 0.0300(2) Uani 1 1 d . . . . .
O32 O 0.4764(3) -0.3985(3) 0.03740(15) 0.0715(13) Uani 1 1 d . . . . .
O12 O 0.70164(19) -0.3582(2) 0.20004(12) 0.0358(7) Uani 1 1 d . . . . .
O11 O 0.77656(19) -0.46232(19) 0.25329(12) 0.0363(7) Uani 1 1 d . . . . .
O10 O 0.83918(18) -0.3333(2) 0.23716(14) 0.0411(8) Uani 1 1 d . . . . .
O13 O 0.7407(2) -0.3316(2) 0.28634(12) 0.0427(8) Uani 1 1 d . . . . .
O20 O 0.98701(19) -0.2350(2) 0.15571(12) 0.0413(8) Uani 1 1 d . . . . .
O33 O 0.4048(2) -0.3345(2) 0.09197(15) 0.0518(10) Uani 1 1 d . . . . .
O21 O 0.9669(3) -0.2112(3) 0.06916(15) 0.0638(11) Uani 1 1 d . . . . .
N21 N 0.7041(2) -0.0238(2) 0.23139(13) 0.0256(8) Uani 1 1 d . . . . .
N22 N 0.73874(19) -0.0817(2) 0.26623(13) 0.0249(8) Uani 1 1 d . . . . .
N20 N 0.72157(19) -0.0501(2) 0.18903(12) 0.0233(7) Uani 1 1 d . . . . .
N51 N 0.6821(2) 0.3376(2) 0.10284(13) 0.0284(8) Uani 1 1 d . . . . .
O23 O 0.9619(2) -0.0973(2) 0.12287(15) 0.0536(10) Uani 1 1 d . . . . .
N62 N 0.94591(18) 0.0793(2) 0.22479(13) 0.0247(8) Uani 1 1 d . . . . .
C22 C 0.7767(2) -0.1442(3) 0.24630(16) 0.0235(9) Uani 1 1 d . . . . .
H22 H 0.8043 -0.1914 0.2628 0.028 Uiso 1 1 calc R U . . .
N52 N 0.6688(2) 0.4212(2) 0.10905(14) 0.0285(8) Uani 1 1 d . . . . .
N42 N 0.5324(2) 0.0945(2) 0.24645(14) 0.0264(8) Uani 1 1 d . . . . .
N5 N 0.74854(19) 0.2559(2) 0.24479(12) 0.0219(7) Uani 1 1 d . . . . .
N32 N 0.8540(2) 0.0470(3) 0.02416(14) 0.0389(10) Uani 1 1 d . . . . .
N1 N 0.73120(19) -0.1418(2) 0.10643(13) 0.0244(7) Uani 1 1 d . . . . .
N61 N 0.87294(19) 0.0711(2) 0.19358(13) 0.0255(8) Uani 1 1 d . . . . .
N11 N 0.5148(2) -0.0335(2) 0.05666(14) 0.0316(8) Uani 1 1 d . . . . .
N31 N 0.8084(2) 0.0759(3) 0.05518(14) 0.0349(9) Uani 1 1 d . . . . .
N12 N 0.4694(2) -0.1017(2) 0.03990(14) 0.0309(8) Uani 1 1 d . . . . .
C44 C 0.4837(2) -0.0538(3) 0.24246(17) 0.0282(10) Uani 1 1 d . . . . .
N10 N 0.58648(19) -0.0650(2) 0.07906(13) 0.0269(8) Uani 1 1 d . . . . .
O22 O 1.0852(2) -0.1652(4) 0.1238(2) 0.0892(18) Uani 1 1 d . . . . .
N30 N 0.7746(2) 0.0068(2) 0.06970(13) 0.0274(8) Uani 1 1 d . . . . .
C54 C 0.7298(3) 0.5216(3) 0.05644(16) 0.0292(10) Uani 1 1 d . . . . .
C60 C 0.8380(2) 0.2689(3) 0.25410(17) 0.0260(9) Uani 1 1 d . . . . .
H60A H 0.8596 0.2819 0.2893 0.031 Uiso 1 1 calc R U . . .
H60B H 0.8505 0.3167 0.2341 0.031 Uiso 1 1 calc R U . . .
C42 C 0.5870(2) 0.1254(3) 0.28640(17) 0.0268(9) Uani 1 1 d . . . . .
H42 H 0.5856 0.1211 0.3203 0.032 Uiso 1 1 calc R U . . .
N41 N 0.55329(19) 0.1112(2) 0.20318(13) 0.0256(8) Uani 1 1 d . . . . .
C52 C 0.6755(2) 0.4419(3) 0.15763(16) 0.0262(9) Uani 1 1 d . . . . .
H52 H 0.6694 0.4959 0.1711 0.031 Uiso 1 1 calc R U . . .
N60 N 0.83014(19) 0.1381(2) 0.20289(13) 0.0241(7) Uani 1 1 d . . . . .
C51 C 0.6934(2) 0.3657(3) 0.18283(16) 0.0236(9) Uani 1 1 d . . . . .
N50 N 0.6966(2) 0.3035(2) 0.14820(13) 0.0252(8) Uani 1 1 d . . . . .
O31 O 0.4565(3) -0.4747(3) 0.1069(2) 0.0831(16) Uani 1 1 d . . . . .
C24 C 0.7831(2) -0.0034(3) 0.34751(16) 0.0258(9) Uani 1 1 d . . . . .
C64 C 1.0233(2) -0.0457(3) 0.26812(16) 0.0274(9) Uani 1 1 d . . . . .
N40 N 0.62228(19) 0.1541(2) 0.21541(13) 0.0233(7) Uani 1 1 d . . . . .
C21 C 0.7661(2) -0.1240(3) 0.19687(16) 0.0241(9) Uani 1 1 d . . . . .
N2 N 0.6700(2) 0.1095(2) 0.12123(13) 0.0266(8) Uani 1 1 d . . . . .
C40 C 0.7253(2) 0.2067(3) 0.28638(15) 0.0240(9) Uani 1 1 d . . . . .
H40A H 0.7210 0.2452 0.3137 0.029 Uiso 1 1 calc R U . . .
H40B H 0.7662 0.1635 0.2992 0.029 Uiso 1 1 calc R U . . .
O30 O 0.5421(3) -0.3605(3) 0.1176(2) 0.0843(16) Uani 1 1 d . . . . .
C11 C 0.5853(2) -0.1519(3) 0.07636(16) 0.0288(9) Uani 1 1 d . . . . .
C65 C 1.0778(3) -0.0266(3) 0.31292(17) 0.0319(10) Uani 1 1 d . . . . .
H65 H 1.1070 0.0247 0.3160 0.038 Uiso 1 1 calc R U . . .
N3 N 0.6029(2) 0.1372(3) 0.09752(15) 0.0367(9) Uani 1 1 d . . . . .
C59 C 0.7697(3) 0.5832(3) 0.09002(17) 0.0332(10) Uani 1 1 d . . . . .
H59 H 0.7486 0.5987 0.1176 0.040 Uiso 1 1 calc R U . . .
C23 C 0.7309(3) -0.0728(3) 0.31852(16) 0.0287(9) Uani 1 1 d . . . . .
H23A H 0.7449 -0.1273 0.3356 0.034 Uiso 1 1 calc R U . . .
H23B H 0.6744 -0.0607 0.3187 0.034 Uiso 1 1 calc R U . . .
C43 C 0.4606(2) 0.0395(3) 0.24669(19) 0.0331(10) Uani 1 1 d . . . . .
H43A H 0.4166 0.0548 0.2187 0.040 Uiso 1 1 calc R U . . .
H43B H 0.4420 0.0484 0.2776 0.040 Uiso 1 1 calc R U . . .
C61 C 0.8752(2) 0.1877(3) 0.23979(15) 0.0237(9) Uani 1 1 d . . . . .
C31 C 0.7983(2) -0.0650(3) 0.04882(16) 0.0311(10) Uani 1 1 d . . . . .
C33 C 0.9031(3) 0.1091(4) 0.00272(19) 0.0500(14) Uani 1 1 d . . . . .
H33A H 0.8692 0.1577 -0.0108 0.060 Uiso 1 1 calc R U . . .
H33B H 0.9216 0.0819 -0.0249 0.060 Uiso 1 1 calc R U . . .
C55 C 0.7613(3) 0.4994(3) 0.01620(18) 0.0387(11) Uani 1 1 d . . . . .
H55 H 0.7354 0.4576 -0.0061 0.046 Uiso 1 1 calc R U . . .
C53 C 0.6532(3) 0.4793(3) 0.06506(18) 0.0352(11) Uani 1 1 d . . . . .
H53A H 0.6151 0.5236 0.0700 0.042 Uiso 1 1 calc R U . . .
H53B H 0.6282 0.4467 0.0353 0.042 Uiso 1 1 calc R U . . .
C45 C 0.5147(3) -0.1018(3) 0.28472(19) 0.0378(11) Uani 1 1 d . . . . .
H45 H 0.5150 -0.0796 0.3165 0.045 Uiso 1 1 calc R U . . .
C63 C 1.0109(2) 0.0155(3) 0.22391(17) 0.0287(10) Uani 1 1 d . . . . .
H63A H 1.0615 0.0456 0.2243 0.034 Uiso 1 1 calc R U . . .
H63B H 0.9971 -0.0174 0.1929 0.034 Uiso 1 1 calc R U . . .
C69 C 0.9813(2) -0.1238(3) 0.26438(17) 0.0279(9) Uani 1 1 d . . . . .
H69 H 0.9458 -0.1382 0.2343 0.034 Uiso 1 1 calc R U . . .
C66 C 1.0890(3) -0.0832(3) 0.35299(18) 0.0387(11) Uani 1 1 d . . . . .
H66 H 1.1256 -0.0698 0.3828 0.046 Uiso 1 1 calc R U . . .
C32 C 0.8501(3) -0.0389(4) 0.01905(18) 0.0400(12) Uani 1 1 d . . . . .
H32 H 0.8766 -0.0733 -0.0003 0.048 Uiso 1 1 calc R U . . .
C25 C 0.7506(3) 0.0496(3) 0.37943(16) 0.0296(10) Uani 1 1 d . . . . .
H25 H 0.6971 0.0420 0.3824 0.036 Uiso 1 1 calc R U . . .
C14 C 0.3375(2) -0.0584(3) 0.05658(17) 0.0363(11) Uani 1 1 d . . . . .
C29 C 0.8636(3) 0.0093(3) 0.34394(18) 0.0352(11) Uani 1 1 d . . . . .
H29 H 0.8862 -0.0257 0.3229 0.042 Uiso 1 1 calc R U . . .
C57 C 0.8713(3) 0.5993(3) 0.04174(19) 0.0418(12) Uani 1 1 d . . . . .
H57 H 0.9188 0.6251 0.0367 0.050 Uiso 1 1 calc R U . . .
C41 C 0.6449(2) 0.1645(2) 0.26582(16) 0.0235(9) Uani 1 1 d . . . . .
C48 C 0.5092(3) -0.1711(3) 0.1913(2) 0.0467(13) Uani 1 1 d . . . . .
H48 H 0.5054 -0.1953 0.1596 0.056 Uiso 1 1 calc R U . . .
C27 C 0.8778(3) 0.1256(4) 0.40291(19) 0.0448(13) Uani 1 1 d . . . . .
H27 H 0.9097 0.1684 0.4214 0.054 Uiso 1 1 calc R U . . .
C68 C 0.9917(3) -0.1798(3) 0.30446(19) 0.0351(11) Uani 1 1 d . . . . .
H68 H 0.9625 -0.2311 0.3017 0.042 Uiso 1 1 calc R U . . .
C56 C 0.8314(3) 0.5384(4) 0.0080(2) 0.0471(13) Uani 1 1 d . . . . .
H56 H 0.8516 0.5236 -0.0200 0.057 Uiso 1 1 calc R U . . .
C20 C 0.7942(2) -0.1614(3) 0.15303(16) 0.0278(9) Uani 1 1 d . . . . .
H20A H 0.8011 -0.2232 0.1571 0.033 Uiso 1 1 calc R U . . .
H20B H 0.8460 -0.1364 0.1507 0.033 Uiso 1 1 calc R U . . .
C58 C 0.8401(3) 0.6216(3) 0.08288(18) 0.0362(11) Uani 1 1 d . . . . .
H58 H 0.8666 0.6624 0.1057 0.043 Uiso 1 1 calc R U . . .
C13 C 0.3823(2) -0.0874(4) 0.01681(18) 0.0373(11) Uani 1 1 d . . . . .
H13A H 0.3584 -0.1403 0.0013 0.045 Uiso 1 1 calc R U . . .
H13B H 0.3773 -0.0438 -0.0092 0.045 Uiso 1 1 calc R U . . .
C47 C 0.5444(3) -0.2168(3) 0.2329(2) 0.0456(13) Uani 1 1 d . . . . .
H47 H 0.5674 -0.2703 0.2295 0.055 Uiso 1 1 calc R U . . .
C26 C 0.7984(3) 0.1144(3) 0.40706(17) 0.0375(11) Uani 1 1 d . . . . .
H26 H 0.7765 0.1499 0.4282 0.045 Uiso 1 1 calc R U . . .
C50 C 0.7044(2) 0.3401(3) 0.23665(16) 0.0246(9) Uani 1 1 d . . . . .
H50A H 0.6517 0.3347 0.2453 0.029 Uiso 1 1 calc R U . . .
H50B H 0.7352 0.3839 0.2581 0.029 Uiso 1 1 calc R U . . .
C46 C 0.5460(3) -0.1843(3) 0.2797(2) 0.0488(14) Uani 1 1 d . . . . .
H46 H 0.5677 -0.2167 0.3082 0.059 Uiso 1 1 calc R U . . .
C19 C 0.2958(3) -0.1187(4) 0.07823(19) 0.0444(13) Uani 1 1 d . . . . .
H19 H 0.2939 -0.1759 0.0679 0.053 Uiso 1 1 calc R U . . .
C62 C 0.9500(2) 0.1495(3) 0.25403(16) 0.0264(9) Uani 1 1 d . . . . .
H62 H 0.9940 0.1681 0.2786 0.032 Uiso 1 1 calc R U . . .
C67 C 1.0462(3) -0.1594(3) 0.34895(19) 0.0381(11) Uani 1 1 d . . . . .
H67 H 1.0537 -0.1972 0.3761 0.046 Uiso 1 1 calc R U . . .
C30 C 0.7640(3) -0.1491(3) 0.06008(17) 0.0326(10) Uani 1 1 d . . . . .
H30A H 0.7208 -0.1662 0.0320 0.039 Uiso 1 1 calc R U . . .
H30B H 0.8060 -0.1929 0.0648 0.039 Uiso 1 1 calc R U . . .
C12 C 0.5089(3) -0.1759(3) 0.05079(17) 0.0327(10) Uani 1 1 d . . . . .
H12 H 0.4893 -0.2313 0.0429 0.039 Uiso 1 1 calc R U . . .
C35 C 1.0149(3) 0.0917(4) 0.08081(19) 0.0450(13) Uani 1 1 d . . . . .
H35 H 0.9946 0.0375 0.0860 0.054 Uiso 1 1 calc R U . . .
C28 C 0.9098(3) 0.0731(4) 0.37121(19) 0.0436(12) Uani 1 1 d . . . . .
H28 H 0.9633 0.0810 0.3683 0.052 Uiso 1 1 calc R U . . .
C34 C 0.9755(3) 0.1411(4) 0.04052(18) 0.0405(12) Uani 1 1 d . . . . .
C18 C 0.2563(3) -0.0929(6) 0.1161(2) 0.068(2) Uani 1 1 d . . . . .
H18 H 0.2267 -0.1326 0.1305 0.081 Uiso 1 1 calc R U . . .
C49 C 0.4790(3) -0.0894(3) 0.19523(19) 0.0376(11) Uani 1 1 d . . . . .
H49 H 0.4557 -0.0585 0.1664 0.045 Uiso 1 1 calc R U . . .
C36 C 1.0842(3) 0.1219(4) 0.1135(2) 0.0457(13) Uani 1 1 d . . . . .
H36 H 1.1088 0.0886 0.1410 0.055 Uiso 1 1 calc R U . . .
C39 C 1.0075(4) 0.2221(4) 0.0347(2) 0.0548(15) Uani 1 1 d . . . . .
H39 H 0.9807 0.2580 0.0091 0.066 Uiso 1 1 calc R U . . .
C37 C 1.1168(3) 0.2000(4) 0.1059(2) 0.0539(15) Uani 1 1 d . . . . .
H37 H 1.1645 0.2188 0.1273 0.065 Uiso 1 1 calc R U . . .
C10 C 0.6585(3) -0.1992(3) 0.10293(18) 0.0319(10) Uani 1 1 d . . . . .
H10A H 0.6653 -0.2513 0.0847 0.038 Uiso 1 1 calc R U . . .
H10B H 0.6527 -0.2153 0.1364 0.038 Uiso 1 1 calc R U . . .
C38 C 1.0788(4) 0.2502(5) 0.0666(2) 0.0668(18) Uani 1 1 d . . . . .
H38 H 1.1006 0.3034 0.0611 0.080 Uiso 1 1 calc R U . . .
C15 C 0.3404(3) 0.0255(4) 0.0721(2) 0.0495(14) Uani 1 1 d . . . . .
H15 H 0.3682 0.0661 0.0572 0.059 Uiso 1 1 calc R U . . .
C16 C 0.3030(4) 0.0498(5) 0.1092(3) 0.071(2) Uani 1 1 d . . . . .
H16 H 0.3058 0.1072 0.1194 0.086 Uiso 1 1 calc R U . . .
N4 N 0.5422(3) 0.1657(3) 0.07579(18) 0.0515(12) Uani 1 1 d . . . . .
C17 C 0.2616(4) -0.0071(7) 0.1319(2) 0.080(3) Uani 1 1 d . . . . .
H17 H 0.2372 0.0107 0.1577 0.096 Uiso 1 1 calc R U . . .
C100 C 0.3562(5) -0.6841(5) 0.0681(3) 0.0220(17) Uani 0.5 1 d . . P . .
C101 C 0.4159(5) -0.6557(5) 0.0398(3) 0.0253(19) Uani 0.5 1 d . . P . .
H10C H 0.4398 -0.6023 0.0535 0.038 Uiso 0.5 1 calc R U P . .
H10D H 0.3896 -0.6476 0.0052 0.038 Uiso 0.5 1 calc R U P . .
H10E H 0.4577 -0.6986 0.0423 0.038 Uiso 0.5 1 calc R U P . .
N100 N 0.3127(5) -0.7027(5) 0.0909(3) 0.0401(19) Uani 0.5 1 d . . P . .
O100 O 0.7521(6) 0.2523(5) 0.0236(3) 0.064(2) Uani 0.5 1 d . . 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
Cu01 N2 1.959(3) . ?
Cu01 N40 2.026(3) . ?
Cu01 N60 2.043(3) . ?
Cu01 N50 2.079(3) . ?
Cu01 N5 2.083(3) . ?
Cu02 N2 1.963(3) . ?
Cu02 N30 2.010(3) . ?
Cu02 N20 2.046(3) . ?
Cu02 N10 2.076(3) . ?
Cu02 N1 2.116(3) . ?
Cl20 O22 1.390(4) . ?
Cl20 O20 1.421(3) . ?
Cl20 O23 1.430(4) . ?
Cl20 O21 1.440(4) . ?
Cl10 O13 1.429(3) . ?
Cl10 O12 1.434(3) . ?
Cl10 O11 1.440(3) . ?
Cl10 O10 1.446(3) . ?
Cl30 O32 1.395(4) . ?
Cl30 O30 1.408(4) . ?
Cl30 O31 1.424(4) . ?
Cl30 O33 1.434(3) . ?
N21 N20 1.316(5) . ?
N21 N22 1.344(5) . ?
N22 C22 1.340(5) . ?
N22 C23 1.465(5) . ?
N20 C21 1.362(5) . ?
N51 N50 1.317(5) . ?
N51 N52 1.335(5) . ?
N62 N61 1.339(5) . ?
N62 C62 1.342(5) . ?
N62 C63 1.481(5) . ?
C22 C21 1.356(6) . ?
N52 C52 1.342(6) . ?
N52 C53 1.476(6) . ?
N42 N41 1.327(5) . ?
N42 C42 1.350(6) . ?
N42 C43 1.482(5) . ?
N5 C40 1.488(5) . ?
N5 C60 1.487(5) . ?
N5 C50 1.497(5) . ?
N32 N31 1.337(5) . ?
N32 C32 1.341(7) . ?
N32 C33 1.472(6) . ?
N1 C30 1.488(5) . ?
N1 C20 1.497(5) . ?
N1 C10 1.500(5) . ?
N61 N60 1.321(5) . ?
N11 N10 1.322(5) . ?
N11 N12 1.328(5) . ?
N31 N30 1.315(5) . ?
N12 C12 1.331(6) . ?
N12 C13 1.481(5) . ?
C44 C45 1.374(7) . ?
C44 C49 1.386(7) . ?
C44 C43 1.511(6) . ?
N10 C11 1.352(6) . ?
N30 C31 1.351(6) . ?
C54 C55 1.362(7) . ?
C54 C59 1.391(7) . ?
C54 C53 1.511(6) . ?
C60 C61 1.498(6) . ?
C42 C41 1.369(6) . ?
N41 N40 1.318(5) . ?
C52 C51 1.368(6) . ?
N60 C61 1.358(5) . ?
C51 N50 1.359(5) . ?
C51 C50 1.491(6) . ?
C24 C25 1.393(6) . ?
C24 C29 1.396(6) . ?
C24 C23 1.502(6) . ?
C64 C65 1.390(6) . ?
C64 C69 1.395(6) . ?
C64 C63 1.512(6) . ?
N40 C41 1.352(5) . ?
C21 C20 1.495(6) . ?
N2 N3 1.250(5) . ?
C40 C41 1.499(6) . ?
C11 C12 1.374(6) . ?
C11 C10 1.482(6) . ?
C65 C66 1.382(7) . ?
N3 N4 1.152(5) . ?
C59 C58 1.380(7) . ?
C61 C62 1.370(6) . ?
C31 C32 1.375(6) . ?
C31 C30 1.487(7) . ?
C33 C34 1.499(7) . ?
C55 C56 1.388(7) . ?
C45 C46 1.402(7) . ?
C69 C68 1.377(7) . ?
C66 C67 1.377(7) . ?
C25 C26 1.400(7) . ?
C14 C15 1.367(8) . ?
C14 C19 1.378(7) . ?
C14 C13 1.518(7) . ?
C29 C28 1.373(7) . ?
C57 C58 1.382(7) . ?
C57 C56 1.386(7) . ?
C48 C47 1.359(8) . ?
C48 C49 1.379(7) . ?
C27 C26 1.380(7) . ?
C27 C28 1.380(7) . ?
C68 C67 1.387(7) . ?
C47 C46 1.366(8) . ?
C19 C18 1.402(8) . ?
C35 C34 1.384(7) . ?
C35 C36 1.387(7) . ?
C34 C39 1.390(8) . ?
C18 C17 1.398(11) . ?
C36 C37 1.366(8) . ?
C39 C38 1.389(8) . ?
C37 C38 1.366(8) . ?
C15 C16 1.356(9) . ?
C16 C17 1.356(11) . ?
C100 N100 1.097(11) . ?
C100 C101 1.463(11) . ?

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
N2 Cu01 N40 94.80(14) . . ?
N2 Cu01 N60 102.93(14) . . ?
N40 Cu01 N60 124.47(14) . . ?
N2 Cu01 N50 100.68(14) . . ?
N40 Cu01 N50 109.94(13) . . ?
N60 Cu01 N50 117.44(13) . . ?
N2 Cu01 N5 174.31(14) . . ?
N40 Cu01 N5 79.60(13) . . ?
N60 Cu01 N5 81.28(13) . . ?
N50 Cu01 N5 80.46(13) . . ?
N2 Cu02 N30 95.88(15) . . ?
N2 Cu02 N20 101.16(14) . . ?
N30 Cu02 N20 129.07(13) . . ?
N2 Cu02 N10 102.50(14) . . ?
N30 Cu02 N10 113.75(14) . . ?
N20 Cu02 N10 108.74(13) . . ?
N2 Cu02 N1 176.81(14) . . ?
N30 Cu02 N1 80.94(14) . . ?
N20 Cu02 N1 80.78(13) . . ?
N10 Cu02 N1 79.13(13) . . ?
O22 Cl20 O20 109.9(2) . . ?
O22 Cl20 O23 111.0(3) . . ?
O20 Cl20 O23 109.0(2) . . ?
O22 Cl20 O21 110.3(3) . . ?
O20 Cl20 O21 109.5(3) . . ?
O23 Cl20 O21 107.1(2) . . ?
O13 Cl10 O12 109.3(2) . . ?
O13 Cl10 O11 110.1(2) . . ?
O12 Cl10 O11 109.53(19) . . ?
O13 Cl10 O10 109.6(2) . . ?
O12 Cl10 O10 109.3(2) . . ?
O11 Cl10 O10 108.99(19) . . ?
O32 Cl30 O30 110.2(3) . . ?
O32 Cl30 O31 110.8(3) . . ?
O30 Cl30 O31 106.2(3) . . ?
O32 Cl30 O33 111.0(2) . . ?
O30 Cl30 O33 108.2(3) . . ?
O31 Cl30 O33 110.4(2) . . ?
N20 N21 N22 105.5(3) . . ?
C22 N22 N21 111.7(3) . . ?
C22 N22 C23 127.9(4) . . ?
N21 N22 C23 120.4(3) . . ?
N21 N20 C21 110.1(3) . . ?
N21 N20 Cu02 137.5(3) . . ?
C21 N20 Cu02 112.3(3) . . ?
N50 N51 N52 105.9(3) . . ?
N61 N62 C62 112.0(3) . . ?
N61 N62 C63 120.4(3) . . ?
C62 N62 C63 127.6(3) . . ?
N22 C22 C21 105.3(4) . . ?
N51 N52 C52 112.2(3) . . ?
N51 N52 C53 119.8(4) . . ?
C52 N52 C53 128.0(4) . . ?
N41 N42 C42 112.3(3) . . ?
N41 N42 C43 119.4(4) . . ?
C42 N42 C43 127.9(4) . . ?
C40 N5 C60 111.5(3) . . ?
C40 N5 C50 110.8(3) . . ?
C60 N5 C50 111.0(3) . . ?
C40 N5 Cu01 106.6(2) . . ?
C60 N5 Cu01 108.1(2) . . ?
C50 N5 Cu01 108.6(2) . . ?
N31 N32 C32 112.2(4) . . ?
N31 N32 C33 118.8(5) . . ?
C32 N32 C33 128.9(4) . . ?
C30 N1 C20 112.2(3) . . ?
C30 N1 C10 110.5(3) . . ?
C20 N1 C10 110.5(3) . . ?
C30 N1 Cu02 109.1(3) . . ?
C20 N1 Cu02 104.9(2) . . ?
C10 N1 Cu02 109.5(2) . . ?
N60 N61 N62 105.5(3) . . ?
N10 N11 N12 105.3(3) . . ?
N30 N31 N32 105.2(4) . . ?
N11 N12 C12 113.0(3) . . ?
N11 N12 C13 118.0(4) . . ?
C12 N12 C13 128.7(4) . . ?
C45 C44 C49 119.7(4) . . ?
C45 C44 C43 120.8(4) . . ?
C49 C44 C43 119.3(4) . . ?
N11 N10 C11 110.0(3) . . ?
N11 N10 Cu02 135.2(3) . . ?
C11 N10 Cu02 114.8(3) . . ?
N31 N30 C31 111.1(4) . . ?
N31 N30 Cu02 133.5(3) . . ?
C31 N30 Cu02 115.4(3) . . ?
C55 C54 C59 119.0(4) . . ?
C55 C54 C53 120.7(4) . . ?
C59 C54 C53 120.2(4) . . ?
N5 C60 C61 107.9(3) . . ?
N42 C42 C41 104.4(4) . . ?
N40 N41 N42 105.3(3) . . ?
N52 C52 C51 104.4(4) . . ?
N61 N60 C61 110.4(3) . . ?
N61 N60 Cu01 136.9(3) . . ?
C61 N60 Cu01 112.6(3) . . ?
N50 C51 C52 107.7(4) . . ?
N50 C51 C50 118.5(3) . . ?
C52 C51 C50 133.6(4) . . ?
N51 N50 C51 109.8(3) . . ?
N51 N50 Cu01 137.6(3) . . ?
C51 N50 Cu01 112.4(3) . . ?
C25 C24 C29 118.7(4) . . ?
C25 C24 C23 119.2(4) . . ?
C29 C24 C23 122.1(4) . . ?
C65 C64 C69 118.5(4) . . ?
C65 C64 C63 121.0(4) . . ?
C69 C64 C63 120.5(4) . . ?
N41 N40 C41 110.8(3) . . ?
N41 N40 Cu01 134.7(3) . . ?
C41 N40 Cu01 112.5(3) . . ?
C22 C21 N20 107.4(4) . . ?
C22 C21 C20 135.0(4) . . ?
N20 C21 C20 117.5(4) . . ?
N3 N2 Cu01 111.1(3) . . ?
N3 N2 Cu02 119.4(3) . . ?
Cu01 N2 Cu02 124.44(18) . . ?
N5 C40 C41 107.9(3) . . ?
N10 C11 C12 107.4(4) . . ?
N10 C11 C10 117.8(4) . . ?
C12 C11 C10 134.5(4) . . ?
C66 C65 C64 120.5(4) . . ?
N4 N3 N2 177.6(5) . . ?
C58 C59 C54 120.8(4) . . ?
N22 C23 C24 114.3(3) . . ?
N42 C43 C44 109.1(3) . . ?
N60 C61 C62 107.1(4) . . ?
N60 C61 C60 118.2(3) . . ?
C62 C61 C60 134.6(4) . . ?
N30 C31 C32 106.8(4) . . ?
N30 C31 C30 118.2(4) . . ?
C32 C31 C30 134.9(4) . . ?
N32 C33 C34 112.9(4) . . ?
C54 C55 C56 120.9(5) . . ?
N52 C53 C54 112.6(3) . . ?
C44 C45 C46 119.7(5) . . ?
N62 C63 C64 112.4(3) . . ?
C68 C69 C64 121.1(4) . . ?
C67 C66 C65 120.3(4) . . ?
N32 C32 C31 104.7(4) . . ?
C24 C25 C26 120.2(4) . . ?
C15 C14 C19 120.2(5) . . ?
C15 C14 C13 120.9(5) . . ?
C19 C14 C13 118.9(5) . . ?
C28 C29 C24 120.6(4) . . ?
C58 C57 C56 119.5(4) . . ?
N40 C41 C42 107.1(4) . . ?
N40 C41 C40 117.6(3) . . ?
C42 C41 C40 135.1(4) . . ?
C47 C48 C49 121.0(5) . . ?
C26 C27 C28 119.7(5) . . ?
C69 C68 C67 119.6(4) . . ?
C57 C56 C55 119.9(5) . . ?
C21 C20 N1 108.0(3) . . ?
C59 C58 C57 119.9(4) . . ?
N12 C13 C14 110.0(4) . . ?
C48 C47 C46 120.2(5) . . ?
C27 C26 C25 120.0(5) . . ?
C51 C50 N5 109.2(3) . . ?
C47 C46 C45 119.8(5) . . ?
C14 C19 C18 119.3(6) . . ?
N62 C62 C61 105.0(4) . . ?
C66 C67 C68 120.0(5) . . ?
N1 C30 C31 110.0(4) . . ?
N12 C12 C11 104.2(4) . . ?
C34 C35 C36 120.8(5) . . ?
C29 C28 C27 120.8(5) . . ?
C35 C34 C39 117.5(5) . . ?
C35 C34 C33 122.5(5) . . ?
C39 C34 C33 119.9(5) . . ?
C19 C18 C17 119.4(6) . . ?
C48 C49 C44 119.5(5) . . ?
C37 C36 C35 120.9(5) . . ?
C34 C39 C38 121.1(5) . . ?
C38 C37 C36 119.3(5) . . ?
C11 C10 N1 108.5(3) . . ?
C37 C38 C39 120.3(6) . . ?
C16 C15 C14 120.3(6) . . ?
C17 C16 C15 121.8(7) . . ?
C16 C17 C18 119.0(6) . . ?
N100 C100 C101 176.9(10) . . ?

_refine_diff_density_max         0.952
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.109

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 966777'
_audit_update_record             
;
2016-09-17 deposited with the CCDC.
2016-09-30 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            'C66 H69 Cl2 Cu2 N29 O8'
_chemical_formula_weight         1594.48

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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/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                   11.9577(6)
_cell_length_b                   25.9892(14)
_cell_length_c                   12.0161(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.070(3)
_cell_angle_gamma                90
_cell_volume                     3733.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    7596
_cell_measurement_theta_min      1.57
_cell_measurement_theta_max      28.40

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_F_000             1648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    0.715
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa ApexII duo'
_diffrn_measurement_method       'omega phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            67219
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.567
_diffrn_reflns_theta_max         28.405
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9319
_reflns_number_gt                7596
_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       'Bruker ApexII suite, 2008'
_computing_cell_refinement       'Bruker ApexII suite, 2008'
_computing_data_reduction        'Bruker ApexII suite, 2008'
_computing_structure_solution    'direct methods'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 3D, Version 4.0'
_computing_publication_material  WinGX
_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)+(0.0623P)²+4.4092P] 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         9319
_refine_ls_number_parameters     498
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1278
_refine_ls_wR_factor_gt          0.1173
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.016
_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
Cu01 Cu 0.31719(2) 0.23137(2) 0.44144(2) 0.01878(8) Uani 1 1 d . . . . .
Cl1 Cl 0.74602(5) 0.06960(2) 0.44181(5) 0.02943(13) Uani 1 1 d . . . . .
N1 N 0.46289(15) 0.18486(7) 0.44460(16) 0.0233(4) Uani 1 1 d . . . . .
N22 N 0.41580(17) 0.26392(8) 0.11972(16) 0.0258(4) Uani 1 1 d . . . . .
N10 N 0.24934(15) 0.16125(7) 0.47447(15) 0.0200(4) Uani 1 1 d . . . . .
N21 N 0.33310(16) 0.26675(8) 0.19320(16) 0.0240(4) Uani 1 1 d . . . . .
N32 N 0.49867(18) 0.31104(9) 0.68887(16) 0.0296(4) Uani 1 1 d . . . . .
N12 N 0.16183(16) 0.09433(7) 0.52208(15) 0.0217(4) Uani 1 1 d . . . . .
N2 N 0.17759(16) 0.26897(8) 0.44363(16) 0.0241(4) Uani 1 1 d . . . . .
N31 N 0.41558(17) 0.31370(8) 0.61282(16) 0.0263(4) Uani 1 1 d . . . . .
N3 N 0.16918(17) 0.30966(8) 0.39633(18) 0.0297(4) Uani 1 1 d . . . . .
O3 O 0.7171(2) 0.12103(9) 0.4578(3) 0.0726(8) Uani 1 1 d . . . . .
N20 N 0.37471(15) 0.24645(8) 0.28557(15) 0.0221(4) Uani 1 1 d . . . . .
O4 O 0.7915(2) 0.04672(10) 0.5421(2) 0.0596(6) Uani 1 1 d . . . . .
C32 C 0.5517(2) 0.26550(10) 0.6866(2) 0.0303(5) Uani 1 1 d . . . . .
H32 H 0.6115 0.2548 0.7315 0.036 Uiso 1 1 calc R U . . .
N30 N 0.41605(16) 0.26898(7) 0.56115(16) 0.0237(4) Uani 1 1 d . . . . .
N11 N 0.15294(15) 0.14532(7) 0.51407(15) 0.0202(4) Uani 1 1 d . . . . .
O1 O 0.6490(2) 0.04101(10) 0.4129(3) 0.0831(11) Uani 1 1 d . . . . .
C24 C 0.3610(2) 0.23839(11) -0.0719(2) 0.0302(5) Uani 1 1 d . . . . .
C34 C 0.6059(2) 0.39199(10) 0.72413(19) 0.0295(5) Uani 1 1 d . . . . .
O2 O 0.8288(3) 0.06481(14) 0.3628(3) 0.0897(11) Uani 1 1 d . . . . .
C14 C 0.05227(19) 0.07499(9) 0.68880(19) 0.0237(4) Uani 1 1 d . . . . .
C13 C 0.0683(2) 0.06433(9) 0.56670(19) 0.0259(5) Uani 1 1 d . . . . .
H13A H 0.0827 0.0279 0.5563 0.031 Uiso 1 1 calc R U . . .
H13B H 0.0001 0.0729 0.5258 0.031 Uiso 1 1 calc R U . . .
C30 C 0.50894(19) 0.18528(9) 0.5603(2) 0.0266(5) Uani 1 1 d . . . . .
H30A H 0.4676 0.1615 0.6063 0.032 Uiso 1 1 calc R U . . .
H30B H 0.5868 0.1748 0.5610 0.032 Uiso 1 1 calc R U . . .
C31 C 0.49855(19) 0.23847(9) 0.60380(19) 0.0254(5) Uani 1 1 d . . . . .
C19 C -0.0293(2) 0.10883(10) 0.7232(2) 0.0299(5) Uani 1 1 d . . . . .
H19 H -0.0761 0.1246 0.6708 0.036 Uiso 1 1 calc R U . . .
C37 C 0.7654(3) 0.46398(12) 0.6638(2) 0.0415(6) Uani 1 1 d . . . . .
H37 H 0.8188 0.4882 0.6441 0.050 Uiso 1 1 calc R U . . .
C21 C 0.48165(19) 0.23056(9) 0.2709(2) 0.0244(4) Uani 1 1 d . . . . .
C22 C 0.5084(2) 0.24206(10) 0.1630(2) 0.0273(5) Uani 1 1 d . . . . .
H22 H 0.5758 0.2360 0.1278 0.033 Uiso 1 1 calc R U . . .
C25 C 0.3844(3) 0.18732(12) -0.0502(2) 0.0445(7) Uani 1 1 d . . . . .
H25 H 0.4234 0.1782 0.0145 0.053 Uiso 1 1 calc R U . . .
C12 C 0.26294(19) 0.07733(9) 0.48902(19) 0.0253(5) Uani 1 1 d . . . . .
H12 H 0.2888 0.0436 0.4875 0.030 Uiso 1 1 calc R U . . .
C10 C 0.43064(19) 0.13182(9) 0.4100(2) 0.0274(5) Uani 1 1 d . . . . .
H10A H 0.4855 0.1072 0.4375 0.033 Uiso 1 1 calc R U . . .
H10B H 0.4266 0.1294 0.3295 0.033 Uiso 1 1 calc R U . . .
C11 C 0.31852(18) 0.12084(9) 0.45837(19) 0.0231(4) Uani 1 1 d . . . . .
C20 C 0.54442(18) 0.20750(10) 0.3661(2) 0.0264(5) Uani 1 1 d . . . . .
H20A H 0.5889 0.2337 0.4037 0.032 Uiso 1 1 calc R U . . .
H20B H 0.5944 0.1810 0.3397 0.032 Uiso 1 1 calc R U . . .
C23 C 0.3986(2) 0.28112(11) 0.0051(2) 0.0326(6) Uani 1 1 d . . . . .
H23A H 0.4679 0.2955 -0.0218 0.039 Uiso 1 1 calc R U . . .
H23B H 0.3428 0.3082 0.0035 0.039 Uiso 1 1 calc R U . . .
C29 C 0.3055(2) 0.25176(13) -0.1704(2) 0.0360(6) Uani 1 1 d . . . . .
H29 H 0.2907 0.2862 -0.1861 0.043 Uiso 1 1 calc R U . . .
C38 C 0.7867(2) 0.41205(11) 0.6498(2) 0.0362(6) Uani 1 1 d . . . . .
H38 H 0.8539 0.4012 0.6200 0.043 Uiso 1 1 calc R U . . .
C33 C 0.5187(2) 0.35454(11) 0.7646(2) 0.0364(6) Uani 1 1 d . . . . .
H33A H 0.5424 0.3413 0.8367 0.044 Uiso 1 1 calc R U . . .
H33B H 0.4489 0.3729 0.7744 0.044 Uiso 1 1 calc R U . . .
C16 C 0.1079(3) 0.06187(12) 0.8797(2) 0.0426(7) Uani 1 1 d . . . . .
H16 H 0.1541 0.0459 0.9324 0.051 Uiso 1 1 calc R U . . .
C15 C 0.1212(2) 0.05129(10) 0.7678(2) 0.0324(5) Uani 1 1 d . . . . .
H15 H 0.1762 0.0284 0.7455 0.039 Uiso 1 1 calc R U . . .
C28 C 0.2721(2) 0.21408(15) -0.2450(2) 0.0442(7) Uani 1 1 d . . . . .
H28 H 0.2353 0.2233 -0.3109 0.053 Uiso 1 1 calc R U . . .
C39 C 0.7067(2) 0.37620(10) 0.6806(2) 0.0345(6) Uani 1 1 d . . . . .
H39 H 0.7210 0.3413 0.6718 0.041 Uiso 1 1 calc R U . . .
C27 C 0.2930(3) 0.16318(15) -0.2224(2) 0.0500(8) Uani 1 1 d . . . . .
H27 H 0.2693 0.1379 -0.2722 0.060 Uiso 1 1 calc R U . . .
C36 C 0.6648(3) 0.47987(12) 0.7070(3) 0.0461(7) Uani 1 1 d . . . . .
H36 H 0.6506 0.5148 0.7162 0.055 Uiso 1 1 calc R U . . .
C18 C -0.0417(3) 0.11942(11) 0.8358(2) 0.0388(6) Uani 1 1 d . . . . .
H18 H -0.0964 0.1424 0.8584 0.047 Uiso 1 1 calc R U . . .
C35 C 0.5851(3) 0.44398(11) 0.7367(2) 0.0386(6) Uani 1 1 d . . . . .
H35 H 0.5173 0.4549 0.7652 0.046 Uiso 1 1 calc R U . . .
C26 C 0.3497(4) 0.14961(14) -0.1251(3) 0.0577(10) Uani 1 1 d . . . . .
H26 H 0.3646 0.1152 -0.1099 0.069 Uiso 1 1 calc R U . . .
C17 C 0.0267(3) 0.09583(12) 0.9137(2) 0.0421(7) Uani 1 1 d . . . . .
H17 H 0.0182 0.1028 0.9890 0.051 Uiso 1 1 calc R U . . .
N4 N 0.1553(3) 0.34807(11) 0.3521(3) 0.0576(8) Uani 1 1 d . . . . .
N100 N 0.5788(3) 0.12534(12) 0.1554(3) 0.0678(9) Uani 1 1 d . . . . .
C100 C 0.6496(3) 0.10199(12) 0.1202(3) 0.0490(8) Uani 1 1 d . . . . .
C101 C 0.7415(4) 0.07226(16) 0.0753(3) 0.0638(10) Uani 1 1 d . . . . .
H10C H 0.7572 0.0842 0.0017 0.096 Uiso 1 1 calc R U . . .
H10D H 0.7211 0.0366 0.0726 0.096 Uiso 1 1 calc R U . . .
H10E H 0.8067 0.0765 0.1222 0.096 Uiso 1 1 calc R U . . .
C201 C 0.4677(7) -0.0467(3) 0.3031(6) 0.062(2) Uani 0.5 1 d . . P . .
H20C H 0.4256 -0.0180 0.3302 0.093 Uiso 0.5 1 calc R U P . .
H20D H 0.5203 -0.0576 0.3595 0.093 Uiso 0.5 1 calc R U P . .
H20E H 0.4177 -0.0745 0.2850 0.093 Uiso 0.5 1 calc R U P . .
C200 C 0.5261(7) -0.0317(3) 0.2061(8) 0.064(2) Uani 0.5 1 d . . P . .
N200 N 0.5666(8) -0.0224(3) 0.1293(13) 0.143(6) Uani 0.5 1 d . . 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
Cu01 N2 1.9348(19) . ?
Cu01 N10 2.0368(19) . ?
Cu01 N20 2.0453(19) . ?
Cu01 N30 2.0876(19) . ?
Cu01 N1 2.1203(19) . ?
Cl1 O2 1.390(3) . ?
Cl1 O3 1.395(2) . ?
Cl1 O1 1.416(2) . ?
Cl1 O4 1.441(2) . ?
N1 C30 1.486(3) . ?
N1 C10 1.489(3) . ?
N1 C20 1.490(3) . ?
N22 N21 1.340(3) . ?
N22 C22 1.341(3) . ?
N22 C23 1.459(3) . ?
N10 N11 1.322(3) . ?
N10 C11 1.353(3) . ?
N21 N20 1.318(3) . ?
N32 N31 1.339(3) . ?
N32 C32 1.343(3) . ?
N32 C33 1.468(3) . ?
N12 N11 1.333(3) . ?
N12 C12 1.354(3) . ?
N12 C13 1.473(3) . ?
N2 N3 1.204(3) . ?
N31 N30 1.318(3) . ?
N3 N4 1.142(3) . ?
N20 C21 1.358(3) . ?
C32 C31 1.366(3) . ?
N30 C31 1.359(3) . ?
C24 C25 1.380(4) . ?
C24 C29 1.391(4) . ?
C24 C23 1.508(4) . ?
C34 C35 1.383(4) . ?
C34 C39 1.385(4) . ?
C34 C33 1.514(4) . ?
C14 C19 1.382(3) . ?
C14 C15 1.390(3) . ?
C14 C13 1.509(3) . ?
C30 C31 1.484(3) . ?
C19 C18 1.391(4) . ?
C37 C36 1.383(4) . ?
C37 C38 1.384(4) . ?
C21 C22 1.374(3) . ?
C21 C20 1.483(3) . ?
C25 C26 1.389(4) . ?
C12 C11 1.366(3) . ?
C10 C11 1.499(3) . ?
C29 C28 1.381(4) . ?
C38 C39 1.390(4) . ?
C16 C17 1.380(4) . ?
C16 C15 1.384(4) . ?
C28 C27 1.372(5) . ?
C27 C26 1.387(5) . ?
C36 C35 1.385(4) . ?
C18 C17 1.376(4) . ?
N100 C100 1.130(4) . ?
C100 C101 1.455(5) . ?
C201 C200 1.424(11) . ?
C200 N200 1.078(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu01 N10 95.87(8) . . ?
N2 Cu01 N20 102.75(8) . . ?
N10 Cu01 N20 119.46(7) . . ?
N2 Cu01 N30 103.40(8) . . ?
N10 Cu01 N30 120.47(7) . . ?
N20 Cu01 N30 110.21(8) . . ?
N2 Cu01 N1 175.22(8) . . ?
N10 Cu01 N1 79.43(7) . . ?
N20 Cu01 N1 80.52(8) . . ?
N30 Cu01 N1 78.46(8) . . ?
O2 Cl1 O3 111.2(2) . . ?
O2 Cl1 O1 112.1(2) . . ?
O3 Cl1 O1 109.40(17) . . ?
O2 Cl1 O4 105.8(2) . . ?
O3 Cl1 O4 111.74(18) . . ?
O1 Cl1 O4 106.48(16) . . ?
C30 N1 C10 110.96(19) . . ?
C30 N1 C20 110.74(18) . . ?
C10 N1 C20 110.96(18) . . ?
C30 N1 Cu01 107.62(14) . . ?
C10 N1 Cu01 108.32(14) . . ?
C20 N1 Cu01 108.10(14) . . ?
N21 N22 C22 112.47(19) . . ?
N21 N22 C23 120.8(2) . . ?
C22 N22 C23 126.6(2) . . ?
N11 N10 C11 110.36(18) . . ?
N11 N10 Cu01 134.72(15) . . ?
C11 N10 Cu01 114.82(15) . . ?
N20 N21 N22 105.15(18) . . ?
N31 N32 C32 112.1(2) . . ?
N31 N32 C33 119.6(2) . . ?
C32 N32 C33 128.3(2) . . ?
N11 N12 C12 111.94(18) . . ?
N11 N12 C13 119.50(18) . . ?
C12 N12 C13 128.5(2) . . ?
N3 N2 Cu01 120.11(16) . . ?
N30 N31 N32 105.45(19) . . ?
N4 N3 N2 176.4(3) . . ?
N21 N20 C21 110.72(18) . . ?
N21 N20 Cu01 136.03(15) . . ?
C21 N20 Cu01 113.22(15) . . ?
N32 C32 C31 104.7(2) . . ?
N31 N30 C31 110.27(19) . . ?
N31 N30 Cu01 136.91(15) . . ?
C31 N30 Cu01 112.62(15) . . ?
N10 N11 N12 105.58(17) . . ?
C25 C24 C29 119.5(3) . . ?
C25 C24 C23 122.3(2) . . ?
C29 C24 C23 118.0(3) . . ?
C35 C34 C39 119.4(2) . . ?
C35 C34 C33 117.8(3) . . ?
C39 C34 C33 122.7(3) . . ?
C19 C14 C15 119.4(2) . . ?
C19 C14 C13 120.7(2) . . ?
C15 C14 C13 119.9(2) . . ?
N12 C13 C14 111.59(18) . . ?
C31 C30 N1 107.72(19) . . ?
N30 C31 C32 107.4(2) . . ?
N30 C31 C30 118.4(2) . . ?
C32 C31 C30 134.0(2) . . ?
C14 C19 C18 120.4(2) . . ?
C36 C37 C38 120.0(3) . . ?
N20 C21 C22 107.0(2) . . ?
N20 C21 C20 119.1(2) . . ?
C22 C21 C20 133.8(2) . . ?
N22 C22 C21 104.6(2) . . ?
C24 C25 C26 119.9(3) . . ?
N12 C12 C11 104.5(2) . . ?
N1 C10 C11 107.27(18) . . ?
N10 C11 C12 107.6(2) . . ?
N10 C11 C10 117.5(2) . . ?
C12 C11 C10 134.9(2) . . ?
C21 C20 N1 108.68(18) . . ?
N22 C23 C24 112.9(2) . . ?
C28 C29 C24 120.2(3) . . ?
C37 C38 C39 119.5(3) . . ?
N32 C33 C34 113.7(2) . . ?
C17 C16 C15 120.6(3) . . ?
C16 C15 C14 119.9(3) . . ?
C27 C28 C29 120.4(3) . . ?
C34 C39 C38 120.6(3) . . ?
C28 C27 C26 119.7(3) . . ?
C37 C36 C35 120.2(3) . . ?
C17 C18 C19 120.0(3) . . ?
C34 C35 C36 120.2(3) . . ?
C27 C26 C25 120.2(3) . . ?
C18 C17 C16 119.8(3) . . ?
N100 C100 C101 179.5(5) . . ?
N200 C200 C201 175.8(12) . . ?

_refine_diff_density_max         1.601
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.078

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 972217'
_audit_update_record             
;
2016-09-17 deposited with the CCDC.
2016-09-30 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            'C29 H27 Cl Cu N14 O4'
_chemical_formula_weight         734.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   7.762(3)
_cell_length_b                   9.934(4)
_cell_length_c                   21.094(7)
_cell_angle_alpha                81.671(7)
_cell_angle_beta                 80.955(7)
_cell_angle_gamma                87.227(7)
_cell_volume                     1588.8(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    3493
_cell_measurement_theta_min      0.99
_cell_measurement_theta_max      25.19

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_F_000             754
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.832
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.575
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Smart AXS'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17407
_diffrn_reflns_av_unetI/netI     0.0831
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         0.987
_diffrn_reflns_theta_max         25.191
_diffrn_reflns_theta_full        25.191
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             5654
_reflns_number_gt                3493
_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       'Bruker Smart AXS software'
_computing_cell_refinement       'Saint+, 2004'
_computing_data_reduction        'Saint+, 2004'
_computing_structure_solution    'direct methods'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 3D, Version 4.0'
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0527P)²+2.4698P] 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         5654
_refine_ls_number_parameters     443
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1412
_refine_ls_wR_factor_gt          0.1170
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.041
_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 0.43514(8) 0.20250(7) 0.71024(3) 0.0287(2) Uani 1 1 d . . . . .
Cl1 Cl 0.72682(15) -0.15418(13) 0.87813(5) 0.0288(3) Uani 1 1 d . . . . .
O1 O 0.8000(5) -0.2871(4) 0.87465(18) 0.0512(11) Uani 1 1 d . . . . .
O2 O 0.6302(5) -0.1479(4) 0.94131(16) 0.0474(10) Uani 1 1 d . . . . .
O3 O 0.8628(5) -0.0591(4) 0.86685(18) 0.0462(10) Uani 1 1 d . . . . .
N1 N 0.2186(5) 0.1006(4) 0.77196(17) 0.0241(9) Uani 1 1 d . . . . .
N22 N 0.6134(5) 0.2234(4) 0.88302(17) 0.0243(9) Uani 1 1 d . . . . .
N32 N 0.0609(5) 0.5087(4) 0.68128(18) 0.0270(9) Uani 1 1 d . . . . .
C22 C 0.4518(6) 0.1772(5) 0.9051(2) 0.0252(11) Uani 1 1 d . . . . .
H22 H 0.4013 0.1533 0.9480 0.030 Uiso 1 1 calc R U . . .
N21 N 0.6442(5) 0.2467(4) 0.81785(17) 0.0255(9) Uani 1 1 d . . . . .
C10 C 0.2507(6) -0.0477(5) 0.7742(2) 0.0267(11) Uani 1 1 d . . . . .
H10A H 0.1407 -0.0941 0.7822 0.032 Uiso 1 1 calc R U . . .
H10B H 0.3165 -0.0815 0.8090 0.032 Uiso 1 1 calc R U . . .
O4 O 0.6133(5) -0.1221(5) 0.83119(18) 0.0585(12) Uani 1 1 d . . . . .
N31 N 0.2305(5) 0.4742(4) 0.67385(18) 0.0289(10) Uani 1 1 d . . . . .
C11 C 0.3520(6) -0.0741(5) 0.7102(2) 0.0268(11) Uani 1 1 d . . . . .
N30 N 0.2381(5) 0.3427(4) 0.69554(18) 0.0267(9) Uani 1 1 d . . . . .
N2 N 0.6312(6) 0.2947(6) 0.6595(2) 0.0553(15) Uani 1 1 d . . . . .
C18 C 0.6564(7) -0.1382(6) 0.5155(2) 0.0343(13) Uani 1 1 d . . . . .
H18 H 0.6509 -0.0436 0.5099 0.041 Uiso 1 1 calc R U . . .
N12 N 0.4946(5) -0.1397(4) 0.62356(18) 0.0259(9) Uani 1 1 d . . . . .
N20 N 0.5010(5) 0.2153(4) 0.79933(17) 0.0241(9) Uani 1 1 d . . . . .
C21 C 0.3785(6) 0.1730(5) 0.8509(2) 0.0231(11) Uani 1 1 d . . . . .
C24 C 0.7858(6) 0.1596(5) 0.9697(2) 0.0302(12) Uani 1 1 d . . . . .
H24 H 0.7238 0.0799 0.9822 0.036 Uiso 1 1 calc R U . . .
N11 N 0.5267(5) -0.0079(4) 0.61990(18) 0.0287(10) Uani 1 1 d . . . . .
C34 C 0.0750(6) 0.7077(5) 0.5999(2) 0.0315(12) Uani 1 1 d . . . . .
H34 H 0.1433 0.6581 0.5706 0.038 Uiso 1 1 calc R U . . .
N3 N 0.7113(6) 0.2622(5) 0.6114(3) 0.0477(13) Uani 1 1 d . . . . .
N10 N 0.4392(5) 0.0310(4) 0.67319(18) 0.0270(9) Uani 1 1 d . . . . .
C27 C 0.9674(7) 0.3983(5) 0.9331(2) 0.0352(13) Uani 1 1 d . . . . .
H27 H 1.0282 0.4787 0.9210 0.042 Uiso 1 1 calc R U . . .
C23 C 0.7481(6) 0.2522(5) 0.9184(2) 0.0245(11) Uani 1 1 d . . . . .
C31 C 0.0744(6) 0.2962(5) 0.7173(2) 0.0270(11) Uani 1 1 d . . . . .
C26 C 1.0085(7) 0.3068(5) 0.9841(2) 0.0334(12) Uani 1 1 d . . . . .
H26 H 1.0971 0.3251 1.0064 0.040 Uiso 1 1 calc R U . . .
C14 C 0.5832(7) -0.3514(6) 0.5816(3) 0.0425(14) Uani 1 1 d . . . . .
H14 H 0.5300 -0.3999 0.6202 0.051 Uiso 1 1 calc R U . . .
C25 C 0.9185(7) 0.1880(6) 1.0023(2) 0.0347(13) Uani 1 1 d . . . . .
H25 H 0.9471 0.1261 1.0368 0.042 Uiso 1 1 calc R U . . .
C38 C -0.0943(6) 0.7186(5) 0.7056(2) 0.0302(12) Uani 1 1 d . . . . .
H38 H -0.1378 0.6761 0.7468 0.036 Uiso 1 1 calc R U . . .
C17 C 0.7416(7) -0.2070(6) 0.4675(2) 0.0387(14) Uani 1 1 d . . . . .
H17 H 0.7937 -0.1583 0.4288 0.046 Uiso 1 1 calc R U . . .
C32 C -0.0396(6) 0.4016(5) 0.7087(2) 0.0289(12) Uani 1 1 d . . . . .
H32 H -0.1605 0.4009 0.7193 0.035 Uiso 1 1 calc R U . . .
C20 C 0.2031(6) 0.1424(5) 0.8381(2) 0.0268(11) Uani 1 1 d . . . . .
H20A H 0.1267 0.2222 0.8407 0.032 Uiso 1 1 calc R U . . .
H20B H 0.1531 0.0695 0.8705 0.032 Uiso 1 1 calc R U . . .
C30 C 0.0597(6) 0.1473(5) 0.7417(2) 0.0269(11) Uani 1 1 d . . . . .
H30A H 0.0518 0.0970 0.7062 0.032 Uiso 1 1 calc R U . . .
H30B H -0.0445 0.1313 0.7735 0.032 Uiso 1 1 calc R U . . .
C37 C -0.1336(7) 0.8537(6) 0.6870(3) 0.0365(13) Uani 1 1 d . . . . .
H37 H -0.2039 0.9030 0.7159 0.044 Uiso 1 1 calc R U . . .
C12 C 0.3870(6) -0.1855(5) 0.6790(2) 0.0291(12) Uani 1 1 d . . . . .
H12 H 0.3465 -0.2732 0.6926 0.035 Uiso 1 1 calc R U . . .
C13 C 0.5784(6) -0.2132(5) 0.5727(2) 0.0278(11) Uani 1 1 d . . . . .
C33 C 0.0102(6) 0.6471(5) 0.6623(2) 0.0255(11) Uani 1 1 d . . . . .
C28 C 0.8355(6) 0.3715(5) 0.8995(2) 0.0280(11) Uani 1 1 d . . . . .
H28 H 0.8071 0.4333 0.8649 0.034 Uiso 1 1 calc R U . . .
C35 C 0.0349(6) 0.8428(5) 0.5829(2) 0.0353(13) Uani 1 1 d . . . . .
H35 H 0.0787 0.8856 0.5417 0.042 Uiso 1 1 calc R U . . .
C36 C -0.0687(7) 0.9165(5) 0.6254(3) 0.0350(13) Uani 1 1 d . . . . .
H36 H -0.0951 1.0079 0.6129 0.042 Uiso 1 1 calc R U . . .
C16 C 0.7511(8) -0.3450(6) 0.4756(3) 0.0484(16) Uani 1 1 d . . . . .
H16 H 0.8130 -0.3900 0.4431 0.058 Uiso 1 1 calc R U . . .
C15 C 0.6690(9) -0.4189(6) 0.5321(3) 0.0588(18) Uani 1 1 d . . . . .
H15 H 0.6714 -0.5135 0.5367 0.071 Uiso 1 1 calc R U . . .
N4 N 0.7911(10) 0.2377(6) 0.5641(3) 0.108(3) Uani 1 1 d . U . . .
C101 C 0.4076(9) -0.4399(8) 0.9218(4) 0.074(2) Uani 1 1 d . . . . .
H10C H 0.3393 -0.3768 0.9465 0.111 Uiso 1 1 calc R U . . .
H10D H 0.5289 -0.4195 0.9174 0.111 Uiso 1 1 calc R U . . .
H10E H 0.3892 -0.5309 0.9437 0.111 Uiso 1 1 calc R U . . .
C100 C 0.3546(13) -0.4282(9) 0.8571(5) 0.096(3) Uani 1 1 d . . . . .
N100 N 0.3078(18) -0.4229(10) 0.8088(4) 0.171(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 1.908(4) . ?
Cu1 N10 1.972(4) . ?
Cu1 N20 2.046(4) . ?
Cu1 N30 2.048(4) . ?
Cu1 N1 2.154(4) . ?
Cl1 O4 1.419(4) . ?
Cl1 O1 1.419(4) . ?
Cl1 O3 1.420(4) . ?
Cl1 O2 1.431(3) . ?
N1 C10 1.477(6) . ?
N1 C20 1.498(5) . ?
N1 C30 1.499(6) . ?
N22 N21 1.345(5) . ?
N22 C22 1.346(6) . ?
N22 C23 1.438(6) . ?
N32 N31 1.335(5) . ?
N32 C32 1.355(6) . ?
N32 C33 1.429(6) . ?
C22 C21 1.361(6) . ?
N21 N20 1.301(5) . ?
C10 C11 1.503(6) . ?
N31 N30 1.322(5) . ?
C11 N10 1.350(6) . ?
C11 C12 1.363(7) . ?
N30 C31 1.361(6) . ?
N2 N3 1.182(6) . ?
C18 C17 1.369(7) . ?
C18 C13 1.390(7) . ?
N12 N11 1.334(5) . ?
N12 C12 1.360(6) . ?
N12 C13 1.439(6) . ?
N20 C21 1.358(5) . ?
C21 C20 1.483(6) . ?
C24 C23 1.373(7) . ?
C24 C25 1.386(7) . ?
N11 N10 1.317(5) . ?
C34 C35 1.372(7) . ?
C34 C33 1.394(6) . ?
N3 N4 1.141(7) . ?
C27 C26 1.371(7) . ?
C27 C28 1.390(7) . ?
C23 C28 1.371(6) . ?
C31 C32 1.348(7) . ?
C31 C30 1.498(7) . ?
C26 C25 1.376(7) . ?
C14 C13 1.358(7) . ?
C14 C15 1.388(8) . ?
C38 C33 1.375(7) . ?
C38 C37 1.376(7) . ?
C17 C16 1.357(8) . ?
C37 C36 1.386(7) . ?
C35 C36 1.376(7) . ?
C16 C15 1.384(8) . ?
C101 C100 1.474(13) . ?
C100 N100 1.127(12) . ?

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
N2 Cu1 N10 102.79(19) . . ?
N2 Cu1 N20 97.22(17) . . ?
N10 Cu1 N20 123.76(16) . . ?
N2 Cu1 N30 101.2(2) . . ?
N10 Cu1 N30 118.82(16) . . ?
N20 Cu1 N30 107.58(15) . . ?
N2 Cu1 N1 177.01(17) . . ?
N10 Cu1 N1 79.18(15) . . ?
N20 Cu1 N1 79.81(14) . . ?
N30 Cu1 N1 79.60(15) . . ?
O4 Cl1 O1 109.6(3) . . ?
O4 Cl1 O3 110.2(3) . . ?
O1 Cl1 O3 109.4(2) . . ?
O4 Cl1 O2 109.2(2) . . ?
O1 Cl1 O2 109.7(2) . . ?
O3 Cl1 O2 108.7(2) . . ?
C10 N1 C20 111.3(4) . . ?
C10 N1 C30 111.8(4) . . ?
C20 N1 C30 110.3(4) . . ?
C10 N1 Cu1 108.2(3) . . ?
C20 N1 Cu1 109.0(3) . . ?
C30 N1 Cu1 106.1(3) . . ?
N21 N22 C22 111.7(4) . . ?
N21 N22 C23 118.5(4) . . ?
C22 N22 C23 129.7(4) . . ?
N31 N32 C32 111.9(4) . . ?
N31 N32 C33 118.7(4) . . ?
C32 N32 C33 129.4(4) . . ?
N22 C22 C21 105.0(4) . . ?
N20 N21 N22 105.2(3) . . ?
N1 C10 C11 108.3(4) . . ?
N30 N31 N32 105.5(4) . . ?
N10 C11 C12 107.6(4) . . ?
N10 C11 C10 117.3(4) . . ?
C12 C11 C10 135.0(4) . . ?
N31 N30 C31 109.9(4) . . ?
N31 N30 Cu1 135.0(3) . . ?
C31 N30 Cu1 114.9(3) . . ?
N3 N2 Cu1 125.4(4) . . ?
C17 C18 C13 118.4(5) . . ?
N11 N12 C12 111.7(4) . . ?
N11 N12 C13 118.8(4) . . ?
C12 N12 C13 129.5(4) . . ?
N21 N20 C21 111.3(4) . . ?
N21 N20 Cu1 132.8(3) . . ?
C21 N20 Cu1 115.6(3) . . ?
N20 C21 C22 106.8(4) . . ?
N20 C21 C20 118.1(4) . . ?
C22 C21 C20 135.0(4) . . ?
C23 C24 C25 118.3(5) . . ?
N10 N11 N12 105.6(4) . . ?
C35 C34 C33 117.9(5) . . ?
N4 N3 N2 176.5(6) . . ?
N11 N10 C11 110.7(4) . . ?
N11 N10 Cu1 131.9(3) . . ?
C11 N10 Cu1 117.1(3) . . ?
C26 C27 C28 120.4(5) . . ?
C28 C23 C24 122.1(4) . . ?
C28 C23 N22 118.7(4) . . ?
C24 C23 N22 119.3(4) . . ?
C32 C31 N30 108.0(4) . . ?
C32 C31 C30 135.3(4) . . ?
N30 C31 C30 116.6(4) . . ?
C27 C26 C25 119.9(5) . . ?
C13 C14 C15 118.7(5) . . ?
C26 C25 C24 120.7(5) . . ?
C33 C38 C37 119.2(5) . . ?
C16 C17 C18 121.0(5) . . ?
C31 C32 N32 104.8(4) . . ?
C21 C20 N1 109.3(3) . . ?
C31 C30 N1 108.3(4) . . ?
C38 C37 C36 120.2(5) . . ?
N12 C12 C11 104.4(4) . . ?
C14 C13 C18 121.8(5) . . ?
C14 C13 N12 120.4(4) . . ?
C18 C13 N12 117.8(4) . . ?
C38 C33 C34 121.6(5) . . ?
C38 C33 N32 120.5(4) . . ?
C34 C33 N32 117.9(4) . . ?
C23 C28 C27 118.6(5) . . ?
C34 C35 C36 121.5(5) . . ?
C35 C36 C37 119.6(5) . . ?
C17 C16 C15 120.2(5) . . ?
C16 C15 C14 119.8(6) . . ?
N100 C100 C101 176.9(10) . . ?

_refine_diff_density_max         0.624
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.095

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1482435'
_audit_update_record             
;
2016-09-17 deposited with the CCDC.
2016-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H60 Cl Cu N13 O4'
_chemical_formula_weight         946.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   22.312(5)
_cell_length_b                   16.019(5)
_cell_length_c                   13.436(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 100.679(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     4719(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    5784
_cell_measurement_theta_min      0.93
_cell_measurement_theta_max      25.43

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_F_000             1996
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.38
_exptl_absorpt_coefficient_mu    0.576
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Smart AXS'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51599
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         0.929
_diffrn_reflns_theta_max         25.419
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8548
_reflns_number_gt                5784
_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       'Bruker Smart AXS software'
_computing_cell_refinement       'Saint+, 2004'
_computing_data_reduction        'Saint+, 2004'
_computing_structure_solution    'direct methods'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 3D, Version 4.0'
_computing_publication_material  WinGX
_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)+(0.0776P)²+16.6986P] 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         8548
_refine_ls_number_parameters     586
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0654
_refine_ls_wR_factor_ref         0.2088
_refine_ls_wR_factor_gt          0.1529
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_restrained_S_all      1.151
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.75067(2) 0.21877(3) 0.49050(4) 0.02214(18) Uani 1 1 d . . . . .
Cl10 Cl 0.93437(8) 0.32623(11) 0.40565(12) 0.0596(5) Uani 1 1 d . . . . .
N32 N 0.63811(18) 0.0921(3) 0.6542(3) 0.0274(9) Uani 1 1 d . . . . .
N12 N 0.75176(17) 0.4722(2) 0.5188(3) 0.0266(9) Uani 1 1 d . . . . .
N31 N 0.64191(17) 0.1273(3) 0.5667(3) 0.0264(9) Uani 1 1 d . . . . .
N1 N 0.80867(16) 0.2222(2) 0.6331(3) 0.0198(8) Uani 1 1 d . . . . .
N10 N 0.75060(16) 0.3421(2) 0.5164(3) 0.0213(8) Uani 1 1 d . . . . .
N30 N 0.69865(17) 0.1509(2) 0.5762(3) 0.0252(8) Uani 1 1 d . . . . .
N21 N 0.82389(17) 0.0880(2) 0.3992(3) 0.0250(8) Uani 1 1 d . . . . .
C33 C 0.5817(2) 0.0580(3) 0.6725(4) 0.0307(11) Uani 1 1 d . . . . .
N11 N 0.73290(17) 0.4066(2) 0.4620(3) 0.0255(9) Uani 1 1 d . . . . .
N22 N 0.87891(17) 0.0547(2) 0.4307(3) 0.0267(9) Uani 1 1 d . . . . .
N3 N 0.68379(18) 0.1561(3) 0.3182(3) 0.0311(10) Uani 1 1 d . . . . .
N2 N 0.70152(18) 0.2196(3) 0.3581(3) 0.0259(9) Uani 1 1 d . . . . .
C23 C 0.8953(2) -0.0198(3) 0.3840(4) 0.0305(11) Uani 1 1 d . . . . .
C30 C 0.7960(2) 0.1497(3) 0.6925(3) 0.0248(10) Uani 1 1 d . . . . .
H30A H 0.8080 0.1613 0.7643 0.030 Uiso 1 1 calc R U . . .
H30B H 0.8190 0.1017 0.6763 0.030 Uiso 1 1 calc R U . . .
N20 N 0.81948(17) 0.1473(2) 0.4618(3) 0.0234(8) Uani 1 1 d . . . . .
C18 C 0.6833(2) 0.5882(3) 0.4983(4) 0.0364(12) Uani 1 1 d . . . . .
C11 C 0.7800(2) 0.3660(3) 0.6099(3) 0.0248(10) Uani 1 1 d . . . . .
C13 C 0.7357(2) 0.5530(3) 0.4773(4) 0.0309(11) Uani 1 1 d . . . . .
O13 O 0.8767(2) 0.3413(5) 0.4350(4) 0.097(2) Uani 1 1 d . . . . .
C22 C 0.9086(2) 0.0924(3) 0.5138(3) 0.0273(10) Uani 1 1 d . . . . .
H22 H 0.9472 0.0799 0.5503 0.033 Uiso 1 1 calc R U . . .
C14 C 0.7711(2) 0.5884(3) 0.4149(4) 0.0323(11) Uani 1 1 d . . . . .
C38 C 0.5648(2) -0.0200(3) 0.6341(4) 0.0371(12) Uani 1 1 d . . . . .
C20 C 0.8715(2) 0.2171(3) 0.6120(3) 0.0235(10) Uani 1 1 d . . . . .
H20A H 0.8839 0.2705 0.5884 0.028 Uiso 1 1 calc R U . . .
H20B H 0.9001 0.2015 0.6728 0.028 Uiso 1 1 calc R U . . .
C21 C 0.8702(2) 0.1530(3) 0.5333(3) 0.0229(10) Uani 1 1 d . . . . .
C10 C 0.7998(2) 0.3000(3) 0.6860(3) 0.0265(10) Uani 1 1 d . . . . .
H10A H 0.8376 0.3163 0.7297 0.032 Uiso 1 1 calc R U . . .
H10B H 0.7691 0.2921 0.7276 0.032 Uiso 1 1 calc R U . . .
C32 C 0.6913(2) 0.0943(3) 0.7190(3) 0.0289(11) Uani 1 1 d . . . . .
H32 H 0.6997 0.0743 0.7850 0.035 Uiso 1 1 calc R U . . .
C31 C 0.7297(2) 0.1319(3) 0.6673(3) 0.0251(10) Uani 1 1 d . . . . .
C34 C 0.5490(2) 0.1052(4) 0.7293(4) 0.0395(13) Uani 1 1 d . . . . .
C28 C 0.9339(2) -0.0124(3) 0.3152(4) 0.0343(12) Uani 1 1 d . . . . .
C53 C 0.9570(2) 0.0705(3) 0.2875(4) 0.0367(12) Uani 1 1 d . . . . .
H53 H 0.9292 0.1133 0.3043 0.044 Uiso 1 1 calc R U . . .
C17 C 0.6661(3) 0.6641(3) 0.4522(5) 0.0440(14) Uani 1 1 d . . . . .
H17 H 0.6310 0.6906 0.4642 0.053 Uiso 1 1 calc R U . . .
N4 N 0.6651(3) 0.0983(4) 0.2747(4) 0.0583(15) Uani 1 1 d . . . . .
C12 C 0.7809(2) 0.4497(3) 0.6103(4) 0.0283(10) Uani 1 1 d . . . . .
H12 H 0.7983 0.4845 0.6632 0.034 Uiso 1 1 calc R U . . .
C15 C 0.7518(3) 0.6629(3) 0.3716(4) 0.0417(13) Uani 1 1 d . . . . .
H15 H 0.7743 0.6890 0.3287 0.050 Uiso 1 1 calc R U . . .
C50 C 0.8284(3) -0.0982(4) 0.4839(4) 0.0441(14) Uani 1 1 d . . . . .
H50 H 0.8370 -0.0508 0.5304 0.053 Uiso 1 1 calc R U . . .
C63 C 0.6034(3) -0.0698(3) 0.5763(4) 0.0408(13) Uani 1 1 d . . . . .
H63 H 0.6240 -0.0311 0.5371 0.049 Uiso 1 1 calc R U . . .
C35 C 0.4959(3) 0.0693(4) 0.7490(5) 0.0484(15) Uani 1 1 d . . . . .
H35 H 0.4725 0.0981 0.7883 0.058 Uiso 1 1 calc R U . . .
C40 C 0.8295(3) 0.5484(3) 0.3986(4) 0.0390(13) Uani 1 1 d . . . . .
H40 H 0.8259 0.4883 0.4096 0.047 Uiso 1 1 calc R U . . .
C27 C 0.9501(3) -0.0860(4) 0.2738(4) 0.0474(15) Uani 1 1 d . . . . .
H27 H 0.9753 -0.0844 0.2258 0.057 Uiso 1 1 calc R U . . .
C24 C 0.8730(3) -0.0946(3) 0.4126(4) 0.0375(12) Uani 1 1 d . . . . .
C25 C 0.8911(3) -0.1647(4) 0.3692(5) 0.0537(17) Uani 1 1 d . . . . .
H25 H 0.8766 -0.2164 0.3856 0.064 Uiso 1 1 calc R U . . .
C37 C 0.5111(3) -0.0513(4) 0.6555(5) 0.0497(15) Uani 1 1 d . . . . .
H37 H 0.4976 -0.1036 0.6309 0.060 Uiso 1 1 calc R U . . .
C42 C 0.8824(3) 0.5803(4) 0.4775(5) 0.0514(15) Uani 1 1 d . . . . .
H42A H 0.8734 0.5722 0.5440 0.077 Uiso 1 1 calc R U . . .
H42B H 0.9188 0.5502 0.4718 0.077 Uiso 1 1 calc R U . . .
H42C H 0.8884 0.6387 0.4666 0.077 Uiso 1 1 calc R U . . .
O10 O 0.9771(2) 0.2988(6) 0.4906(5) 0.136(4) Uani 1 1 d . . . . .
C43 C 0.6465(2) 0.5503(4) 0.5686(5) 0.0423(13) Uani 1 1 d . . . . .
H43 H 0.6631 0.4945 0.5866 0.051 Uiso 1 1 calc R U . . .
C60 C 0.5666(3) 0.1914(4) 0.7647(5) 0.0484(16) Uani 1 1 d . . . . .
H60 H 0.6099 0.1982 0.7619 0.058 Uiso 1 1 calc R U . . .
C55 C 1.0194(3) 0.0884(5) 0.3489(5) 0.0555(17) Uani 1 1 d . . . . .
H55A H 1.0333 0.1418 0.3298 0.083 Uiso 1 1 calc R U . . .
H55B H 1.0173 0.0889 0.4196 0.083 Uiso 1 1 calc R U . . .
H55C H 1.0474 0.0459 0.3363 0.083 Uiso 1 1 calc R U . . .
C45 C 0.6529(3) 0.5999(5) 0.6645(5) 0.0569(17) Uani 1 1 d . . . . .
H45A H 0.6289 0.5746 0.7087 0.085 Uiso 1 1 calc R U . . .
H45B H 0.6950 0.6010 0.6973 0.085 Uiso 1 1 calc R U . . .
H45C H 0.6389 0.6559 0.6490 0.085 Uiso 1 1 calc R U . . .
C54 C 0.9582(3) 0.0779(4) 0.1755(4) 0.0499(15) Uani 1 1 d . . . . .
H54A H 0.9734 0.1320 0.1618 0.075 Uiso 1 1 calc R U . . .
H54B H 0.9844 0.0356 0.1564 0.075 Uiso 1 1 calc R U . . .
H54C H 0.9177 0.0708 0.1373 0.075 Uiso 1 1 calc R U . . .
C36 C 0.4776(3) -0.0071(4) 0.7118(5) 0.0551(17) Uani 1 1 d . . . . .
H36 H 0.4415 -0.0296 0.7252 0.066 Uiso 1 1 calc R U . . .
C16 C 0.6997(3) 0.7000(4) 0.3902(5) 0.0462(15) Uani 1 1 d . . . . .
H16 H 0.6874 0.7508 0.3596 0.055 Uiso 1 1 calc R U . . .
C65 C 0.5677(3) -0.1312(4) 0.5047(5) 0.0556(17) Uani 1 1 d . . . . .
H65A H 0.5948 -0.1612 0.4698 0.083 Uiso 1 1 calc R U . . .
H65B H 0.5474 -0.1697 0.5420 0.083 Uiso 1 1 calc R U . . .
H65C H 0.5379 -0.1019 0.4563 0.083 Uiso 1 1 calc R U . . .
C61 C 0.5598(4) 0.2080(5) 0.8724(5) 0.070(2) Uani 1 1 d . . . . .
H61A H 0.5719 0.2643 0.8903 0.104 Uiso 1 1 calc R U . . .
H61B H 0.5181 0.2001 0.8786 0.104 Uiso 1 1 calc R U . . .
H61C H 0.5853 0.1701 0.9168 0.104 Uiso 1 1 calc R U . . .
C51 C 0.8343(4) -0.1767(4) 0.5470(5) 0.0615(19) Uani 1 1 d . . . . .
H51A H 0.8049 -0.1757 0.5909 0.092 Uiso 1 1 calc R U . . .
H51B H 0.8271 -0.2245 0.5033 0.092 Uiso 1 1 calc R U . . .
H51C H 0.8746 -0.1798 0.5870 0.092 Uiso 1 1 calc R U . . .
C52 C 0.7632(3) -0.0880(4) 0.4253(6) 0.0603(18) Uani 1 1 d . . . . .
H52A H 0.7352 -0.0904 0.4716 0.090 Uiso 1 1 calc R U . . .
H52B H 0.7593 -0.0351 0.3912 0.090 Uiso 1 1 calc R U . . .
H52C H 0.7541 -0.1321 0.3765 0.090 Uiso 1 1 calc R U . . .
C41 C 0.8418(3) 0.5600(5) 0.2943(5) 0.0601(18) Uani 1 1 d . . . . .
H41A H 0.8796 0.5331 0.2889 0.090 Uiso 1 1 calc R U . . .
H41B H 0.8092 0.5358 0.2463 0.090 Uiso 1 1 calc R U . . .
H41C H 0.8447 0.6185 0.2805 0.090 Uiso 1 1 calc R U . . .
C64 C 0.6512(3) -0.1165(5) 0.6486(6) 0.069(2) Uani 1 1 d . . . . .
H64A H 0.6759 -0.1483 0.6110 0.104 Uiso 1 1 calc R U . . .
H64B H 0.6765 -0.0776 0.6917 0.104 Uiso 1 1 calc R U . . .
H64C H 0.6319 -0.1535 0.6891 0.104 Uiso 1 1 calc R U . . .
C44 C 0.5800(3) 0.5399(5) 0.5197(6) 0.069(2) Uani 1 1 d . . . . .
H44A H 0.5581 0.5153 0.5676 0.103 Uiso 1 1 calc R U . . .
H44B H 0.5627 0.5935 0.4991 0.103 Uiso 1 1 calc R U . . .
H44C H 0.5769 0.5042 0.4616 0.103 Uiso 1 1 calc R U . . .
C26 C 0.9300(3) -0.1606(4) 0.3020(5) 0.0581(18) Uani 1 1 d . . . . .
H26 H 0.9428 -0.2096 0.2753 0.070 Uiso 1 1 calc R U . . .
C62 C 0.5323(5) 0.2547(5) 0.6941(7) 0.086(3) Uani 1 1 d . . . . .
H62A H 0.5441 0.3098 0.7180 0.129 Uiso 1 1 calc R U . . .
H62B H 0.5414 0.2472 0.6276 0.129 Uiso 1 1 calc R U . . .
H62C H 0.4893 0.2475 0.6915 0.129 Uiso 1 1 calc R U . . .
O11 O 0.9274(5) 0.2637(4) 0.3427(5) 0.177(5) Uani 1 1 d . . . . .
O12A O 0.9316(4) 0.3943(6) 0.3241(8) 0.059(2) Uani 0.5 1 d . . P A 1
O12 O 0.9600(5) 0.4016(6) 0.4070(10) 0.067(3) Uani 0.5 1 d . . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 1.909(4) . ?
Cu1 N10 2.006(4) . ?
Cu1 N20 2.008(4) . ?
Cu1 N30 2.086(4) . ?
Cu1 N1 2.105(3) . ?
Cl10 O11 1.301(6) . ?
Cl10 O12 1.335(9) . ?
Cl10 O10 1.414(7) . ?
Cl10 O13 1.436(5) . ?
Cl10 O12A 1.539(10) . ?
N32 N31 1.320(5) . ?
N32 C32 1.335(6) . ?
N32 C33 1.436(6) . ?
N12 N11 1.322(5) . ?
N12 C12 1.330(6) . ?
N12 C13 1.429(6) . ?
N31 N30 1.305(5) . ?
N1 C30 1.466(6) . ?
N1 C10 1.466(6) . ?
N1 C20 1.484(5) . ?
N10 N11 1.284(5) . ?
N10 C11 1.360(6) . ?
N30 C31 1.326(6) . ?
N21 N20 1.285(5) . ?
N21 N22 1.334(5) . ?
C33 C34 1.374(7) . ?
C33 C38 1.378(7) . ?
N22 C22 1.333(6) . ?
N22 C23 1.427(6) . ?
N3 N4 1.133(6) . ?
N3 N2 1.184(6) . ?
C23 C24 1.380(7) . ?
C23 C28 1.380(7) . ?
C30 C31 1.484(6) . ?
N20 C21 1.344(6) . ?
C18 C13 1.374(7) . ?
C18 C17 1.386(8) . ?
C18 C43 1.491(8) . ?
C11 C12 1.340(7) . ?
C11 C10 1.479(7) . ?
C13 C14 1.376(7) . ?
C22 C21 1.352(7) . ?
C14 C15 1.363(8) . ?
C14 C40 1.503(7) . ?
C38 C37 1.376(7) . ?
C38 C63 1.493(8) . ?
C20 C21 1.469(6) . ?
C32 C31 1.342(6) . ?
C34 C35 1.385(7) . ?
C34 C60 1.490(8) . ?
C28 C27 1.381(8) . ?
C28 C53 1.496(8) . ?
C53 C55 1.509(8) . ?
C53 C54 1.515(8) . ?
C17 C16 1.349(9) . ?
C15 C16 1.367(8) . ?
C50 C24 1.505(8) . ?
C50 C51 1.509(9) . ?
C50 C52 1.528(9) . ?
C63 C65 1.499(8) . ?
C63 C64 1.502(9) . ?
C35 C36 1.357(9) . ?
C40 C41 1.489(8) . ?
C40 C42 1.522(8) . ?
C27 C26 1.355(9) . ?
C24 C25 1.361(8) . ?
C25 C26 1.364(9) . ?
C37 C36 1.357(9) . ?
C43 C45 1.498(8) . ?
C43 C44 1.518(8) . ?
C60 C62 1.498(11) . ?
C60 C61 1.506(8) . ?

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
N2 Cu1 N10 97.81(16) . . ?
N2 Cu1 N20 98.80(16) . . ?
N10 Cu1 N20 128.29(15) . . ?
N2 Cu1 N30 103.65(16) . . ?
N10 Cu1 N30 113.52(15) . . ?
N20 Cu1 N30 109.40(15) . . ?
N2 Cu1 N1 176.60(16) . . ?
N10 Cu1 N1 80.57(14) . . ?
N20 Cu1 N1 80.02(14) . . ?
N30 Cu1 N1 79.75(14) . . ?
O11 Cl10 O12 134.7(7) . . ?
O11 Cl10 O10 105.5(4) . . ?
O12 Cl10 O10 92.7(7) . . ?
O11 Cl10 O13 107.6(6) . . ?
O12 Cl10 O13 104.4(5) . . ?
O10 Cl10 O13 109.5(3) . . ?
O11 Cl10 O12A 95.6(5) . . ?
O10 Cl10 O12A 136.6(5) . . ?
O13 Cl10 O12A 99.0(4) . . ?
N31 N32 C32 111.9(4) . . ?
N31 N32 C33 121.2(4) . . ?
C32 N32 C33 126.8(4) . . ?
N11 N12 C12 111.5(4) . . ?
N11 N12 C13 117.8(4) . . ?
C12 N12 C13 130.7(4) . . ?
N30 N31 N32 105.0(4) . . ?
C30 N1 C10 110.7(3) . . ?
C30 N1 C20 110.1(3) . . ?
C10 N1 C20 110.9(3) . . ?
C30 N1 Cu1 109.1(3) . . ?
C10 N1 Cu1 110.3(3) . . ?
C20 N1 Cu1 105.5(2) . . ?
N11 N10 C11 110.1(4) . . ?
N11 N10 Cu1 134.7(3) . . ?
C11 N10 Cu1 115.0(3) . . ?
N31 N30 C31 110.8(4) . . ?
N31 N30 Cu1 136.6(3) . . ?
C31 N30 Cu1 112.4(3) . . ?
N20 N21 N22 105.4(4) . . ?
C34 C33 C38 124.8(5) . . ?
C34 C33 N32 117.2(5) . . ?
C38 C33 N32 118.0(4) . . ?
N10 N11 N12 106.3(4) . . ?
C22 N22 N21 111.7(4) . . ?
C22 N22 C23 128.3(4) . . ?
N21 N22 C23 119.4(4) . . ?
N4 N3 N2 175.5(5) . . ?
N3 N2 Cu1 120.1(3) . . ?
C24 C23 C28 124.2(5) . . ?
C24 C23 N22 118.0(4) . . ?
C28 C23 N22 117.7(5) . . ?
N1 C30 C31 108.2(4) . . ?
N21 N20 C21 111.2(4) . . ?
N21 N20 Cu1 134.5(3) . . ?
C21 N20 Cu1 113.3(3) . . ?
C13 C18 C17 116.4(5) . . ?
C13 C18 C43 123.5(5) . . ?
C17 C18 C43 120.1(5) . . ?
C12 C11 N10 106.8(4) . . ?
C12 C11 C10 135.2(4) . . ?
N10 C11 C10 117.9(4) . . ?
C18 C13 C14 124.3(5) . . ?
C18 C13 N12 116.9(4) . . ?
C14 C13 N12 118.7(4) . . ?
N22 C22 C21 104.7(4) . . ?
C15 C14 C13 116.6(5) . . ?
C15 C14 C40 121.7(5) . . ?
C13 C14 C40 121.6(5) . . ?
C37 C38 C33 116.1(5) . . ?
C37 C38 C63 121.6(5) . . ?
C33 C38 C63 122.3(5) . . ?
C21 C20 N1 106.4(3) . . ?
N20 C21 C22 107.0(4) . . ?
N20 C21 C20 117.6(4) . . ?
C22 C21 C20 135.3(4) . . ?
N1 C10 C11 108.9(3) . . ?
N32 C32 C31 104.5(4) . . ?
N30 C31 C32 107.8(4) . . ?
N30 C31 C30 119.6(4) . . ?
C32 C31 C30 132.5(4) . . ?
C33 C34 C35 116.0(5) . . ?
C33 C34 C60 123.5(5) . . ?
C35 C34 C60 120.5(5) . . ?
C23 C28 C27 116.1(5) . . ?
C23 C28 C53 121.9(5) . . ?
C27 C28 C53 122.0(5) . . ?
C28 C53 C55 111.0(5) . . ?
C28 C53 C54 112.8(5) . . ?
C55 C53 C54 110.1(5) . . ?
C16 C17 C18 120.7(5) . . ?
N12 C12 C11 105.3(4) . . ?
C14 C15 C16 121.0(5) . . ?
C24 C50 C51 113.0(5) . . ?
C24 C50 C52 110.3(5) . . ?
C51 C50 C52 110.7(5) . . ?
C38 C63 C65 113.2(5) . . ?
C38 C63 C64 109.9(5) . . ?
C65 C63 C64 108.5(5) . . ?
C36 C35 C34 120.8(6) . . ?
C41 C40 C14 113.6(5) . . ?
C41 C40 C42 111.0(5) . . ?
C14 C40 C42 109.7(5) . . ?
C26 C27 C28 121.0(6) . . ?
C25 C24 C23 116.5(5) . . ?
C25 C24 C50 121.7(5) . . ?
C23 C24 C50 121.7(5) . . ?
C24 C25 C26 121.3(6) . . ?
C36 C37 C38 121.1(6) . . ?
C18 C43 C45 110.7(5) . . ?
C18 C43 C44 112.4(5) . . ?
C45 C43 C44 111.1(5) . . ?
C34 C60 C62 110.5(5) . . ?
C34 C60 C61 113.7(6) . . ?
C62 C60 C61 111.0(6) . . ?
C35 C36 C37 121.1(5) . . ?
C17 C16 C15 121.1(5) . . ?
C27 C26 C25 120.8(6) . . ?

_refine_diff_density_max         1.162
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.123

####################################################################### 
# 
# 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_bip149_a
_database_code_depnum_ccdc_archive 'CCDC 1482436'
_audit_update_record             
;
2016-09-17 deposited with the CCDC.
2016-09-30 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            'C55 H80 Cl2 Cu N12 O9'
_chemical_formula_weight         1187.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   20.6306(14)
_cell_length_b                   23.3947(16)
_cell_length_c                   26.1819(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12636.6(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    118(2)
_cell_measurement_reflns_used    8897
_cell_measurement_theta_min      2.294
_cell_measurement_theta_max      25.394

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_F_000             5032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.490
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6320
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      118(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega + phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            123313
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.294
_diffrn_reflns_theta_max         25.394
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11591
_reflns_number_gt                8897
_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       'APEX2 (Bruker, 2012)'
_computing_cell_refinement       'APEX2 (Bruker, 2012)'
_computing_data_reduction        'SAINT+ (Bruker, 2009)'
_computing_structure_solution    'intrinsic phasing'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 3D, Version 4.0 (Brandenburg, 2014)'
_computing_publication_material  shelxle
_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)+(0.0658P)²+26.4684P] 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         11591
_refine_ls_number_parameters     755
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.1464
_refine_ls_wR_factor_gt          0.1318
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.020
_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 0.68341(2) 0.63017(2) 0.50553(2) 0.02065(11) Uani 1 1 d . . . . .
C1 C 0.77100(17) 0.73152(14) 0.47972(14) 0.0342(8) Uani 1 1 d . . . . .
N1 N 0.62273(11) 0.55957(10) 0.51305(9) 0.0182(5) Uani 1 1 d . . . . .
Cl1 Cl 0.36447(4) 0.62238(3) 0.42637(3) 0.0366(2) Uani 1 1 d . . . . .
Cl2 Cl 0.46005(5) 0.55531(4) 0.63426(4) 0.0526(3) Uani 1 1 d . . . . .
C2 C 0.81367(19) 0.77601(16) 0.46031(18) 0.0503(10) Uani 1 1 d . . . . .
H2A H 0.8489 0.7581 0.4402 0.060 Uiso 1 1 calc R U . . .
H2B H 0.8337 0.7963 0.4895 0.060 Uiso 1 1 calc R U . . .
N2 N 0.73831(13) 0.69696(11) 0.49498(11) 0.0300(6) Uani 1 1 d . . . . .
N10 N 0.73197(11) 0.58575(10) 0.56628(9) 0.0209(5) Uani 1 1 d . . . . .
C9 C 0.6046(3) 0.6492(3) 0.7294(2) 0.0860(18) Uani 1 1 d . . . . .
H9A H 0.6264 0.6126 0.7372 0.103 Uiso 1 1 calc R U . . .
H9B H 0.5712 0.6422 0.7029 0.103 Uiso 1 1 calc R U . . .
C8 C 0.7281(5) 0.7233(3) 0.6470(3) 0.138(4) Uani 1 1 d . . . . .
H8A H 0.7426 0.7115 0.6130 0.207 Uiso 1 1 calc R U . . .
H8B H 0.7655 0.7249 0.6701 0.207 Uiso 1 1 calc R U . . .
H8C H 0.7080 0.7612 0.6450 0.207 Uiso 1 1 calc R U . . .
C7 C 0.6747(5) 0.6766(4) 0.6690(3) 0.140(4) Uani 1 1 d . . . . .
H7A H 0.6384 0.6726 0.6445 0.168 Uiso 1 1 calc R U . . .
H7B H 0.6955 0.6387 0.6731 0.168 Uiso 1 1 calc R U . . .
C6 C 0.4783(3) 0.6639(2) 0.30709(19) 0.0739(15) Uani 1 1 d . . . . .
H6A H 0.4479 0.6463 0.2830 0.111 Uiso 1 1 calc R U . . .
H6B H 0.5078 0.6894 0.2885 0.111 Uiso 1 1 calc R U . . .
H6C H 0.4540 0.6861 0.3325 0.111 Uiso 1 1 calc R U . . .
C5 C 0.5169(2) 0.61796(18) 0.33365(17) 0.0579(11) Uani 1 1 d . . . . .
H5A H 0.5400 0.5947 0.3078 0.069 Uiso 1 1 calc R U . . .
H5B H 0.4870 0.5924 0.3525 0.069 Uiso 1 1 calc R U . . .
C4 C 0.5647(2) 0.64268(18) 0.36985(16) 0.0487(10) Uani 1 1 d . . . . .
C3 C 0.7790(3) 0.8181(2) 0.4276(2) 0.0833(17) Uani 1 1 d . . . . .
H3A H 0.8096 0.8472 0.4156 0.125 Uiso 1 1 calc R U . . .
H3B H 0.7445 0.8365 0.4475 0.125 Uiso 1 1 calc R U . . .
H3C H 0.7599 0.7984 0.3982 0.125 Uiso 1 1 calc R U . . .
C10 C 0.62308(14) 0.54422(12) 0.56855(11) 0.0204(6) Uani 1 1 d . . . . .
H10A H 0.5971 0.5722 0.5883 0.025 Uiso 1 1 calc R U . . .
H10B H 0.6041 0.5058 0.5736 0.025 Uiso 1 1 calc R U . . .
O10 O 0.41884(13) 0.59150(11) 0.44741(11) 0.0508(7) Uani 1 1 d . . . . .
N11 N 0.79146(12) 0.57884(10) 0.58404(9) 0.0223(5) Uani 1 1 d . . . . .
C11 C 0.69190(14) 0.54495(12) 0.58617(11) 0.0195(6) Uani 1 1 d . . . . .
O11 O 0.30887(14) 0.60965(11) 0.45732(12) 0.0536(7) Uani 1 1 d . . . . .
N12 N 0.78807(12) 0.53372(10) 0.61600(9) 0.0213(5) Uani 1 1 d . . . . .
C12 C 0.72760(14) 0.51152(12) 0.61814(11) 0.0209(6) Uani 1 1 d . . . . .
H12 H 0.7132 0.4797 0.6376 0.025 Uiso 1 1 calc R U . . .
O12 O 0.35444(18) 0.60422(14) 0.37555(11) 0.0730(11) Uani 1 1 d . . . . .
C13 C 0.84571(14) 0.51149(14) 0.64076(11) 0.0267(7) Uani 1 1 d . . . . .
O13 O 0.37901(15) 0.68236(10) 0.42807(12) 0.0581(8) Uani 1 1 d . . . . .
C14 C 0.87506(15) 0.46366(15) 0.61869(12) 0.0309(7) Uani 1 1 d . . . . .
C16 C 0.94998(17) 0.46536(19) 0.68922(15) 0.0485(11) Uani 1 1 d . . . . .
H16 H 0.9858 0.4488 0.7066 0.058 Uiso 1 1 calc R U . . .
C15 C 0.92838(17) 0.44126(17) 0.64438(14) 0.0412(9) Uani 1 1 d . . . . .
H15 H 0.9502 0.4089 0.6308 0.049 Uiso 1 1 calc R U . . .
C17 C 0.92028(18) 0.51317(18) 0.70934(14) 0.0445(10) Uani 1 1 d . . . . .
H17 H 0.9365 0.5294 0.7400 0.053 Uiso 1 1 calc R U . . .
C18 C 0.86671(16) 0.53810(15) 0.68533(12) 0.0328(8) Uani 1 1 d . . . . .
N20 N 0.71774(11) 0.58550(10) 0.44609(9) 0.0208(5) Uani 1 1 d . . . . .
C19 C 0.5728(5) 0.6746(4) 0.7786(4) 0.168(4) Uani 1 1 d . . . . .
H19A H 0.5444 0.6458 0.7942 0.252 Uiso 1 1 calc R U . . .
H19B H 0.5472 0.7084 0.7695 0.252 Uiso 1 1 calc R U . . .
H19C H 0.6068 0.6854 0.8029 0.252 Uiso 1 1 calc R U . . .
C20 C 0.64703(14) 0.51104(12) 0.48106(11) 0.0209(6) Uani 1 1 d . . . . .
H20A H 0.6100 0.4890 0.4672 0.025 Uiso 1 1 calc R U . . .
H20B H 0.6738 0.4850 0.5021 0.025 Uiso 1 1 calc R U . . .
O20 O 0.47350(12) 0.51460(11) 0.59552(9) 0.0416(6) Uani 1 1 d . . . . .
N21 N 0.75505(12) 0.59853(11) 0.40691(9) 0.0230(5) Uani 1 1 d . . . . .
C21 C 0.68665(14) 0.53485(12) 0.43821(11) 0.0206(6) Uani 1 1 d . . . . .
C23 C 0.78680(15) 0.55300(13) 0.32785(11) 0.0255(7) Uani 1 1 d . . . . .
N22 N 0.74734(12) 0.55554(11) 0.37363(9) 0.0242(6) Uani 1 1 d . . . . .
C22 C 0.70503(14) 0.51575(13) 0.39122(11) 0.0236(6) Uani 1 1 d . . . . .
H22 H 0.6912 0.4819 0.3744 0.028 Uiso 1 1 calc R U . . .
C25 C 0.81086(17) 0.58477(15) 0.24382(12) 0.0347(8) Uani 1 1 d . . . . .
H25 H 0.8029 0.6090 0.2154 0.042 Uiso 1 1 calc R U . . .
C24 C 0.77218(16) 0.58942(14) 0.28706(12) 0.0309(7) Uani 1 1 d . . . . .
C26 C 0.86078(17) 0.54550(15) 0.24153(13) 0.0381(9) Uani 1 1 d . . . . .
H26 H 0.8858 0.5423 0.2112 0.046 Uiso 1 1 calc R U . . .
C27 C 0.87463(16) 0.51081(15) 0.28291(13) 0.0344(8) Uani 1 1 d . . . . .
H27 H 0.9093 0.4842 0.2807 0.041 Uiso 1 1 calc R U . . .
O300 O 0.6538(3) 0.6932(2) 0.7106(2) 0.142(2) Uani 1 1 d . . . . .
C300 C 0.48792(18) 0.75516(14) 0.63673(13) 0.0363(8) Uani 1 1 d . . . . .
H300 H 0.5097 0.7201 0.6233 0.044 Uiso 1 1 calc R U . . .
C301 C 0.4313(2) 0.7357(2) 0.66931(19) 0.0689(14) Uani 1 1 d . . . . .
H30A H 0.4010 0.7136 0.6483 0.103 Uiso 1 1 calc R U . . .
H30B H 0.4090 0.7691 0.6834 0.103 Uiso 1 1 calc R U . . .
H30C H 0.4473 0.7117 0.6973 0.103 Uiso 1 1 calc R U . . .
C302 C 0.5376(2) 0.78730(19) 0.66882(17) 0.0621(13) Uani 1 1 d . . . . .
H30D H 0.5745 0.7981 0.6473 0.093 Uiso 1 1 calc R U . . .
H30E H 0.5527 0.7627 0.6967 0.093 Uiso 1 1 calc R U . . .
H30F H 0.5176 0.8218 0.6831 0.093 Uiso 1 1 calc R U . . .
C303 C 0.48622(18) 0.79048(14) 0.44464(13) 0.0353(8) Uani 1 1 d . . . . .
H303 H 0.4877 0.7478 0.4434 0.042 Uiso 1 1 calc R U . . .
C304 C 0.4396(2) 0.81038(17) 0.40253(16) 0.0583(12) Uani 1 1 d . . . . .
H30G H 0.3953 0.7990 0.4113 0.087 Uiso 1 1 calc R U . . .
H30H H 0.4520 0.7928 0.3700 0.087 Uiso 1 1 calc R U . . .
H30I H 0.4419 0.8521 0.3994 0.087 Uiso 1 1 calc R U . . .
C305 C 0.5552(2) 0.81233(16) 0.43435(15) 0.0481(10) Uani 1 1 d . . . . .
H30J H 0.5845 0.7980 0.4609 0.072 Uiso 1 1 calc R U . . .
H30K H 0.5553 0.8542 0.4347 0.072 Uiso 1 1 calc R U . . .
H30L H 0.5698 0.7987 0.4009 0.072 Uiso 1 1 calc R U . . .
C205 C 0.92775(17) 0.47672(16) 0.38486(14) 0.0382(8) Uani 1 1 d . . . . .
H20C H 0.9436 0.5160 0.3882 0.057 Uiso 1 1 calc R U . . .
H20D H 0.9503 0.4578 0.3566 0.057 Uiso 1 1 calc R U . . .
H20E H 0.9361 0.4559 0.4167 0.057 Uiso 1 1 calc R U . . .
C204 C 0.8292(2) 0.41694(16) 0.36718(16) 0.0473(10) Uani 1 1 d . . . . .
H20F H 0.7823 0.4182 0.3618 0.071 Uiso 1 1 calc R U . . .
H20G H 0.8388 0.3943 0.3978 0.071 Uiso 1 1 calc R U . . .
H20H H 0.8501 0.3993 0.3375 0.071 Uiso 1 1 calc R U . . .
C203 C 0.85500(16) 0.47753(14) 0.37420(13) 0.0328(8) Uani 1 1 d . . . . .
H203 H 0.8329 0.4945 0.4046 0.039 Uiso 1 1 calc R U . . .
C202 C 0.6752(2) 0.6320(2) 0.24250(17) 0.0585(12) Uani 1 1 d . . . . .
H20I H 0.6398 0.6595 0.2465 0.088 Uiso 1 1 calc R U . . .
H20J H 0.6573 0.5936 0.2378 0.088 Uiso 1 1 calc R U . . .
H20K H 0.7013 0.6423 0.2126 0.088 Uiso 1 1 calc R U . . .
C201 C 0.7455(2) 0.69269(17) 0.3000(2) 0.0685(14) Uani 1 1 d . . . . .
H20L H 0.7099 0.7202 0.3036 0.103 Uiso 1 1 calc R U . . .
H20M H 0.7733 0.7040 0.2715 0.103 Uiso 1 1 calc R U . . .
H20N H 0.7710 0.6920 0.3316 0.103 Uiso 1 1 calc R U . . .
C200 C 0.71762(18) 0.63294(15) 0.28981(14) 0.0378(8) Uani 1 1 d . . . . .
H200 H 0.6897 0.6226 0.3196 0.045 Uiso 1 1 calc R U . . .
C105 C 0.8777(2) 0.63385(18) 0.72956(15) 0.0565(12) Uani 1 1 d . . . . .
H10C H 0.8530 0.6681 0.7388 0.085 Uiso 1 1 calc R U . . .
H10D H 0.9103 0.6437 0.7038 0.085 Uiso 1 1 calc R U . . .
H10E H 0.8992 0.6186 0.7600 0.085 Uiso 1 1 calc R U . . .
C104 C 0.7842(2) 0.56945(18) 0.74920(16) 0.0535(11) Uani 1 1 d . . . . .
H10F H 0.7601 0.6026 0.7620 0.080 Uiso 1 1 calc R U . . .
H10G H 0.8083 0.5518 0.7773 0.080 Uiso 1 1 calc R U . . .
H10H H 0.7538 0.5416 0.7348 0.080 Uiso 1 1 calc R U . . .
C103 C 0.83162(19) 0.58880(16) 0.70782(13) 0.0405(9) Uani 1 1 d . . . . .
H103 H 0.8059 0.6071 0.6799 0.049 Uiso 1 1 calc R U . . .
C102 C 0.8575(2) 0.37377(18) 0.56584(18) 0.0620(12) Uani 1 1 d . . . . .
H10I H 0.8345 0.3597 0.5356 0.093 Uiso 1 1 calc R U . . .
H10J H 0.8383 0.3569 0.5966 0.093 Uiso 1 1 calc R U . . .
H10K H 0.9033 0.3630 0.5636 0.093 Uiso 1 1 calc R U . . .
C101 C 0.8874(3) 0.4654(2) 0.52392(18) 0.0813(16) Uani 1 1 d . . . . .
H10L H 0.8727 0.4479 0.4919 0.122 Uiso 1 1 calc R U . . .
H10M H 0.9341 0.4592 0.5279 0.122 Uiso 1 1 calc R U . . .
H10N H 0.8785 0.5065 0.5231 0.122 Uiso 1 1 calc R U . . .
N100 N 0.60110(19) 0.66198(17) 0.39750(14) 0.0585(10) Uani 1 1 d . . . . .
C38 C 0.46470(15) 0.80725(13) 0.49771(13) 0.0287(7) Uani 1 1 d . . . . .
C37 C 0.42690(17) 0.85599(14) 0.50668(15) 0.0369(8) Uani 1 1 d . . . . .
H37 H 0.4128 0.8786 0.4786 0.044 Uiso 1 1 calc R U . . .
C36 C 0.40992(17) 0.87155(14) 0.55545(16) 0.0398(9) Uani 1 1 d . . . . .
H36 H 0.3841 0.9047 0.5605 0.048 Uiso 1 1 calc R U . . .
C35 C 0.42944(17) 0.84018(14) 0.59732(15) 0.0377(9) Uani 1 1 d . . . . .
H35 H 0.4175 0.8523 0.6307 0.045 Uiso 1 1 calc R U . . .
C34 C 0.46693(15) 0.79032(13) 0.59101(13) 0.0295(7) Uani 1 1 d . . . . .
C33 C 0.48355(14) 0.77623(12) 0.54108(12) 0.0245(7) Uani 1 1 d . . . . .
C100 C 0.85185(18) 0.43845(15) 0.56844(13) 0.0379(8) Uani 1 1 d . . . . .
H100 H 0.8049 0.4483 0.5648 0.045 Uiso 1 1 calc R U . . .
N32 N 0.51973(12) 0.72388(10) 0.53245(9) 0.0222(5) Uani 1 1 d . . . . .
C32 C 0.49465(14) 0.67205(12) 0.52034(11) 0.0219(6) Uani 1 1 d . . . . .
H32 H 0.4502 0.6619 0.5173 0.026 Uiso 1 1 calc R U . . .
N31 N 0.58483(11) 0.72338(10) 0.53401(9) 0.0221(5) Uani 1 1 d . . . . .
C31 C 0.54699(14) 0.63795(12) 0.51360(11) 0.0205(6) Uani 1 1 d . . . . .
N30 N 0.60090(12) 0.66996(10) 0.52250(9) 0.0206(5) Uani 1 1 d . . . . .
C30 C 0.55633(13) 0.57733(12) 0.49714(11) 0.0208(6) Uani 1 1 d . . . . .
H30M H 0.5235 0.5525 0.5134 0.025 Uiso 1 1 calc R U . . .
H30N H 0.5517 0.5741 0.4596 0.025 Uiso 1 1 calc R U . . .
C28 C 0.83841(16) 0.51443(14) 0.32781(12) 0.0290(7) Uani 1 1 d . . . . .
O26 O 0.4947(8) 0.6061(6) 0.6237(4) 0.047(3) Uani 0.5 1 d . . P A 1
O21 O 0.5078(3) 0.5326(2) 0.68077(18) 0.0501(14) Uani 0.5 1 d . . P A 1
O25 O 0.4040(3) 0.5607(3) 0.6577(3) 0.0589(19) Uani 0.5 1 d . . P A 1
O24 O 0.5021(8) 0.5965(7) 0.6437(5) 0.064(4) Uani 0.5 1 d . . P A 2
O23 O 0.3998(3) 0.5889(2) 0.6050(2) 0.0522(15) Uani 0.5 1 d . . P A 2
O22 O 0.4263(4) 0.5274(3) 0.6717(2) 0.0617(19) Uani 0.5 1 d . . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 1.949(3) . ?
Cu1 N30 1.990(2) . ?
Cu1 N20 2.004(2) . ?
Cu1 N1 2.082(2) . ?
Cu1 N10 2.148(2) . ?
C1 N2 1.126(4) . ?
C1 C2 1.455(5) . ?
N1 C30 1.491(4) . ?
N1 C10 1.497(4) . ?
N1 C20 1.497(4) . ?
Cl1 O12 1.412(3) . ?
Cl1 O13 1.436(3) . ?
Cl1 O11 1.436(3) . ?
Cl1 O10 1.443(3) . ?
Cl2 O25 1.315(6) . ?
Cl2 O24 1.321(15) . ?
Cl2 O22 1.370(6) . ?
Cl2 O20 1.419(2) . ?
Cl2 O26 1.413(14) . ?
Cl2 O21 1.654(5) . ?
Cl2 O23 1.658(5) . ?
C2 C3 1.489(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
N10 N11 1.322(3) . ?
N10 C11 1.366(4) . ?
C9 O300 1.526(8) . ?
C9 C19 1.563(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C8 C7 1.657(12) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 O300 1.233(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C6 C5 1.509(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C5 C4 1.485(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C4 N100 1.136(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C10 C11 1.493(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
N11 N12 1.349(3) . ?
C11 C12 1.362(4) . ?
N12 C12 1.352(4) . ?
N12 C13 1.451(4) . ?
C12 H12 0.9500 . ?
C13 C18 1.392(4) . ?
C13 C14 1.397(5) . ?
C14 C15 1.392(5) . ?
C14 C100 1.519(5) . ?
C16 C17 1.380(6) . ?
C16 C15 1.377(6) . ?
C16 H16 0.9500 . ?
C15 H15 0.9500 . ?
C17 C18 1.399(5) . ?
C17 H17 0.9500 . ?
C18 C103 1.509(5) . ?
N20 N21 1.318(3) . ?
N20 C21 1.363(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.496(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
N21 N22 1.340(3) . ?
C21 C22 1.363(4) . ?
C23 C24 1.399(4) . ?
C23 C28 1.396(5) . ?
C23 N22 1.450(4) . ?
N22 C22 1.357(4) . ?
C22 H22 0.9500 . ?
C25 C26 1.381(5) . ?
C25 C24 1.389(5) . ?
C25 H25 0.9500 . ?
C24 C200 1.519(5) . ?
C26 C27 1.384(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.396(4) . ?
C27 H27 0.9500 . ?
C300 C34 1.516(5) . ?
C300 C301 1.516(5) . ?
C300 C302 1.524(5) . ?
C300 H300 1.0000 . ?
C301 H30A 0.9800 . ?
C301 H30B 0.9800 . ?
C301 H30C 0.9800 . ?
C302 H30D 0.9800 . ?
C302 H30E 0.9800 . ?
C302 H30F 0.9800 . ?
C303 C38 1.511(5) . ?
C303 C304 1.535(5) . ?
C303 C305 1.535(5) . ?
C303 H303 1.0000 . ?
C304 H30G 0.9800 . ?
C304 H30H 0.9800 . ?
C304 H30I 0.9800 . ?
C305 H30J 0.9800 . ?
C305 H30K 0.9800 . ?
C305 H30L 0.9800 . ?
C205 C203 1.527(5) . ?
C205 H20C 0.9800 . ?
C205 H20D 0.9800 . ?
C205 H20E 0.9800 . ?
C204 C203 1.525(5) . ?
C204 H20F 0.9800 . ?
C204 H20G 0.9800 . ?
C204 H20H 0.9800 . ?
C203 C28 1.529(5) . ?
C203 H203 1.0000 . ?
C202 C200 1.516(5) . ?
C202 H20I 0.9800 . ?
C202 H20J 0.9800 . ?
C202 H20K 0.9800 . ?
C201 C200 1.535(5) . ?
C201 H20L 0.9800 . ?
C201 H20M 0.9800 . ?
C201 H20N 0.9800 . ?
C200 H200 1.0000 . ?
C105 C103 1.529(5) . ?
C105 H10C 0.9800 . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C104 C103 1.528(5) . ?
C104 H10F 0.9800 . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C103 H103 1.0000 . ?
C102 C100 1.519(5) . ?
C102 H10I 0.9800 . ?
C102 H10J 0.9800 . ?
C102 H10K 0.9800 . ?
C101 C100 1.515(6) . ?
C101 H10L 0.9800 . ?
C101 H10M 0.9800 . ?
C101 H10N 0.9800 . ?
C38 C37 1.401(5) . ?
C38 C33 1.403(4) . ?
C37 C36 1.373(5) . ?
C37 H37 0.9500 . ?
C36 C35 1.379(5) . ?
C36 H36 0.9500 . ?
C35 C34 1.409(5) . ?
C35 H35 0.9500 . ?
C34 C33 1.391(4) . ?
C33 N32 1.452(4) . ?
C100 H100 1.0000 . ?
N32 N31 1.344(3) . ?
N32 C32 1.356(4) . ?
C32 C31 1.354(4) . ?
C32 H32 0.9500 . ?
N31 N30 1.328(3) . ?
C31 N30 1.361(4) . ?
C31 C30 1.495(4) . ?
C30 H30M 0.9900 . ?
C30 H30N 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
N2 Cu1 N30 98.84(10) . . ?
N2 Cu1 N20 95.89(10) . . ?
N30 Cu1 N20 136.01(10) . . ?
N2 Cu1 N1 177.03(11) . . ?
N30 Cu1 N1 80.54(9) . . ?
N20 Cu1 N1 82.66(9) . . ?
N2 Cu1 N10 102.81(10) . . ?
N30 Cu1 N10 117.38(10) . . ?
N20 Cu1 N10 99.09(9) . . ?
N1 Cu1 N10 80.02(9) . . ?
N2 C1 C2 179.5(4) . . ?
C30 N1 C10 110.0(2) . . ?
C30 N1 C20 111.3(2) . . ?
C10 N1 C20 111.1(2) . . ?
C30 N1 Cu1 107.75(16) . . ?
C10 N1 Cu1 106.22(16) . . ?
C20 N1 Cu1 110.32(17) . . ?
O12 Cl1 O13 110.73(18) . . ?
O12 Cl1 O11 110.62(19) . . ?
O13 Cl1 O11 110.62(18) . . ?
O12 Cl1 O10 108.8(2) . . ?
O13 Cl1 O10 108.37(16) . . ?
O11 Cl1 O10 107.56(17) . . ?
O24 Cl2 O22 123.3(6) . . ?
O25 Cl2 O20 124.7(3) . . ?
O24 Cl2 O20 119.8(7) . . ?
O22 Cl2 O20 106.9(3) . . ?
O25 Cl2 O26 117.1(8) . . ?
O20 Cl2 O26 109.0(6) . . ?
O25 Cl2 O21 102.2(4) . . ?
O20 Cl2 O21 101.2(2) . . ?
O26 Cl2 O21 96.4(5) . . ?
O24 Cl2 O23 103.5(6) . . ?
O22 Cl2 O23 100.1(4) . . ?
O20 Cl2 O23 97.7(2) . . ?
C1 C2 C3 112.5(4) . . ?
C1 C2 H2A 109.1 . . ?
C3 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
C3 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C1 N2 Cu1 166.8(3) . . ?
N11 N10 C11 110.0(2) . . ?
N11 N10 Cu1 138.80(19) . . ?
C11 N10 Cu1 109.76(18) . . ?
O300 C9 C19 106.8(6) . . ?
O300 C9 H9A 110.4 . . ?
C19 C9 H9A 110.4 . . ?
O300 C9 H9B 110.4 . . ?
C19 C9 H9B 110.4 . . ?
H9A C9 H9B 108.6 . . ?
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 . . ?
O300 C7 C8 109.4(7) . . ?
O300 C7 H7A 109.8 . . ?
C8 C7 H7A 109.8 . . ?
O300 C7 H7B 109.8 . . ?
C8 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C6 C5 C4 111.6(4) . . ?
C6 C5 H5A 109.3 . . ?
C4 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
N100 C4 C5 179.5(5) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C11 C10 N1 107.6(2) . . ?
C11 C10 H10A 110.2 . . ?
N1 C10 H10A 110.2 . . ?
C11 C10 H10B 110.2 . . ?
N1 C10 H10B 110.2 . . ?
H10A C10 H10B 108.5 . . ?
N10 N11 N12 105.4(2) . . ?
C12 C11 N10 108.0(2) . . ?
C12 C11 C10 134.2(3) . . ?
N10 C11 C10 117.8(2) . . ?
N11 N12 C12 112.0(2) . . ?
N11 N12 C13 121.0(2) . . ?
C12 N12 C13 126.9(2) . . ?
N12 C12 C11 104.6(2) . . ?
N12 C12 H12 127.7 . . ?
C11 C12 H12 127.7 . . ?
C18 C13 C14 124.8(3) . . ?
C18 C13 N12 118.0(3) . . ?
C14 C13 N12 117.2(3) . . ?
C15 C14 C13 116.4(3) . . ?
C15 C14 C100 121.4(3) . . ?
C13 C14 C100 122.2(3) . . ?
C17 C16 C15 120.9(3) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C15 C14 120.9(4) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C16 C17 C18 121.1(3) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C13 C18 C17 115.9(3) . . ?
C13 C18 C103 122.0(3) . . ?
C17 C18 C103 122.1(3) . . ?
N21 N20 C21 111.0(2) . . ?
N21 N20 Cu1 133.65(19) . . ?
C21 N20 Cu1 113.86(19) . . ?
C9 C19 H19A 109.5 . . ?
C9 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C9 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C20 C21 108.7(2) . . ?
N1 C20 H20A 110.0 . . ?
C21 C20 H20A 110.0 . . ?
N1 C20 H20B 110.0 . . ?
C21 C20 H20B 110.0 . . ?
H20A C20 H20B 108.3 . . ?
N20 N21 N22 105.3(2) . . ?
N20 C21 C22 106.9(3) . . ?
N20 C21 C20 117.9(2) . . ?
C22 C21 C20 135.0(3) . . ?
C24 C23 C28 123.9(3) . . ?
C24 C23 N22 119.0(3) . . ?
C28 C23 N22 117.1(3) . . ?
N21 N22 C22 111.8(2) . . ?
N21 N22 C23 120.1(2) . . ?
C22 N22 C23 127.9(3) . . ?
N22 C22 C21 105.1(3) . . ?
N22 C22 H22 127.5 . . ?
C21 C22 H22 127.5 . . ?
C26 C25 C24 121.1(3) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C24 C23 116.8(3) . . ?
C25 C24 C200 121.1(3) . . ?
C23 C24 C200 122.1(3) . . ?
C27 C26 C25 120.7(3) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 120.9(3) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C7 O300 C9 107.7(7) . . ?
C34 C300 C301 112.8(3) . . ?
C34 C300 C302 111.1(3) . . ?
C301 C300 C302 110.9(4) . . ?
C34 C300 H300 107.3 . . ?
C301 C300 H300 107.3 . . ?
C302 C300 H300 107.3 . . ?
C300 C301 H30A 109.5 . . ?
C300 C301 H30B 109.5 . . ?
H30A C301 H30B 109.5 . . ?
C300 C301 H30C 109.5 . . ?
H30A C301 H30C 109.5 . . ?
H30B C301 H30C 109.5 . . ?
C300 C302 H30D 109.5 . . ?
C300 C302 H30E 109.5 . . ?
H30D C302 H30E 109.5 . . ?
C300 C302 H30F 109.5 . . ?
H30D C302 H30F 109.5 . . ?
H30E C302 H30F 109.5 . . ?
C38 C303 C304 113.5(3) . . ?
C38 C303 C305 110.3(3) . . ?
C304 C303 C305 110.7(3) . . ?
C38 C303 H303 107.4 . . ?
C304 C303 H303 107.4 . . ?
C305 C303 H303 107.4 . . ?
C303 C304 H30G 109.5 . . ?
C303 C304 H30H 109.5 . . ?
H30G C304 H30H 109.5 . . ?
C303 C304 H30I 109.5 . . ?
H30G C304 H30I 109.5 . . ?
H30H C304 H30I 109.5 . . ?
C303 C305 H30J 109.5 . . ?
C303 C305 H30K 109.5 . . ?
H30J C305 H30K 109.5 . . ?
C303 C305 H30L 109.5 . . ?
H30J C305 H30L 109.5 . . ?
H30K C305 H30L 109.5 . . ?
C203 C205 H20C 109.5 . . ?
C203 C205 H20D 109.5 . . ?
H20C C205 H20D 109.5 . . ?
C203 C205 H20E 109.5 . . ?
H20C C205 H20E 109.5 . . ?
H20D C205 H20E 109.5 . . ?
C203 C204 H20F 109.5 . . ?
C203 C204 H20G 109.5 . . ?
H20F C204 H20G 109.5 . . ?
C203 C204 H20H 109.5 . . ?
H20F C204 H20H 109.5 . . ?
H20G C204 H20H 109.5 . . ?
C205 C203 C204 110.7(3) . . ?
C205 C203 C28 111.9(3) . . ?
C204 C203 C28 110.6(3) . . ?
C205 C203 H203 107.9 . . ?
C204 C203 H203 107.9 . . ?
C28 C203 H203 107.9 . . ?
C200 C202 H20I 109.5 . . ?
C200 C202 H20J 109.5 . . ?
H20I C202 H20J 109.5 . . ?
C200 C202 H20K 109.5 . . ?
H20I C202 H20K 109.5 . . ?
H20J C202 H20K 109.5 . . ?
C200 C201 H20L 109.5 . . ?
C200 C201 H20M 109.5 . . ?
H20L C201 H20M 109.5 . . ?
C200 C201 H20N 109.5 . . ?
H20L C201 H20N 109.5 . . ?
H20M C201 H20N 109.5 . . ?
C202 C200 C24 112.3(3) . . ?
C202 C200 C201 111.8(3) . . ?
C24 C200 C201 109.9(3) . . ?
C202 C200 H200 107.5 . . ?
C24 C200 H200 107.5 . . ?
C201 C200 H200 107.5 . . ?
C103 C105 H10C 109.5 . . ?
C103 C105 H10D 109.5 . . ?
H10C C105 H10D 109.5 . . ?
C103 C105 H10E 109.5 . . ?
H10C C105 H10E 109.5 . . ?
H10D C105 H10E 109.5 . . ?
C103 C104 H10F 109.5 . . ?
C103 C104 H10G 109.5 . . ?
H10F C104 H10G 109.5 . . ?
C103 C104 H10H 109.5 . . ?
H10F C104 H10H 109.5 . . ?
H10G C104 H10H 109.5 . . ?
C18 C103 C105 112.9(3) . . ?
C18 C103 C104 110.5(3) . . ?
C105 C103 C104 109.8(3) . . ?
C18 C103 H103 107.8 . . ?
C105 C103 H103 107.8 . . ?
C104 C103 H103 107.8 . . ?
C100 C102 H10I 109.5 . . ?
C100 C102 H10J 109.5 . . ?
H10I C102 H10J 109.5 . . ?
C100 C102 H10K 109.5 . . ?
H10I C102 H10K 109.5 . . ?
H10J C102 H10K 109.5 . . ?
C100 C101 H10L 109.5 . . ?
C100 C101 H10M 109.5 . . ?
H10L C101 H10M 109.5 . . ?
C100 C101 H10N 109.5 . . ?
H10L C101 H10N 109.5 . . ?
H10M C101 H10N 109.5 . . ?
C37 C38 C33 116.1(3) . . ?
C37 C38 C303 121.9(3) . . ?
C33 C38 C303 121.9(3) . . ?
C36 C37 C38 120.9(3) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C37 C36 C35 121.6(3) . . ?
C37 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C36 C35 C34 120.5(3) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C33 C34 C35 116.2(3) . . ?
C33 C34 C300 122.9(3) . . ?
C35 C34 C300 120.9(3) . . ?
C34 C33 C38 124.7(3) . . ?
C34 C33 N32 118.2(3) . . ?
C38 C33 N32 116.9(3) . . ?
C101 C100 C102 110.1(4) . . ?
C101 C100 C14 110.6(3) . . ?
C102 C100 C14 113.7(3) . . ?
C101 C100 H100 107.4 . . ?
C102 C100 H100 107.4 . . ?
C14 C100 H100 107.4 . . ?
N31 N32 C32 112.4(2) . . ?
N31 N32 C33 121.1(2) . . ?
C32 N32 C33 126.5(2) . . ?
C31 C32 N32 104.7(3) . . ?
C31 C32 H32 127.7 . . ?
N32 C32 H32 127.7 . . ?
N30 N31 N32 104.5(2) . . ?
C32 C31 N30 107.8(2) . . ?
C32 C31 C30 134.4(3) . . ?
N30 C31 C30 117.8(2) . . ?
N31 N30 C31 110.7(2) . . ?
N31 N30 Cu1 134.79(19) . . ?
C31 N30 Cu1 113.79(18) . . ?
N1 C30 C31 107.6(2) . . ?
N1 C30 H30M 110.2 . . ?
C31 C30 H30M 110.2 . . ?
N1 C30 H30N 110.2 . . ?
C31 C30 H30N 110.2 . . ?
H30M C30 H30N 108.5 . . ?
C27 C28 C23 116.6(3) . . ?
C27 C28 C203 121.0(3) . . ?
C23 C28 C203 122.4(3) . . ?

_refine_diff_density_max         0.919
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_sar423m_sq
_database_code_depnum_ccdc_archive 'CCDC 1482437'
_audit_update_record             
;
2016-09-17 deposited with the CCDC.
2016-09-30 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            'C96 H129 Cl3 Cu2 N26 O12'
_chemical_formula_weight         2072.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   16.768(4)
_cell_length_b                   18.962(4)
_cell_length_c                   19.579(5)
_cell_angle_alpha                93.974(6)
_cell_angle_beta                 99.507(5)
_cell_angle_gamma                93.995(6)
_cell_volume                     6104(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    18307
_cell_measurement_theta_min      1.058
_cell_measurement_theta_max      26.438

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_F_000             2184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    0.474
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.640
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Smart AXS'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56577
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.058
_diffrn_reflns_theta_max         26.438
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             24109
_reflns_number_gt                18307
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Smart AXS software'
_computing_cell_refinement       'Saint+, 2004'
_computing_data_reduction        'Saint+, 2004'
_computing_structure_solution    'direct methods'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 3D, Version 4.0 (Brandenburg, 2014)'
_computing_publication_material  shelxle
_refine_special_details          
'Disordered solvent molecules were taken into account using the programm SQUEEZE (estimated as overlaying diethyl ether and acetonitrile, see documentation by Spek). Details at the end of this file (Spek, 2015)., SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1078P)²+6.8626P] 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         24109
_refine_ls_number_parameters     1308
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_ref         0.1812
_refine_ls_wR_factor_gt          0.1578
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.007
_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 0.37405(2) 0.16683(2) 0.86173(2) 0.02432(10) Uani 1 1 d . . . . .
C1 C 0.5353(4) 0.0680(3) 0.5765(3) 0.0893(18) Uani 1 1 d . . . . .
H1A H 0.5035 0.0240 0.5765 0.134 Uiso 1 1 calc R U . . .
H1B H 0.5919 0.0605 0.5870 0.134 Uiso 1 1 calc R U . . .
H1C H 0.5238 0.0859 0.5315 0.134 Uiso 1 1 calc R U . . .
N1 N 0.44660(14) 0.10048(13) 0.92558(12) 0.0269(5) Uani 1 1 d . . . . .
Cl1 Cl -0.17093(5) 0.35043(4) 0.51216(4) 0.03769(18) Uani 1 1 d . . . . .
Cu2 Cu 0.17253(2) 0.35645(2) 0.68196(2) 0.02564(10) Uani 1 1 d . . . . .
N2 N 0.08884(14) 0.39972(12) 0.60750(12) 0.0276(5) Uani 1 1 d . . . . .
Cl2 Cl 0.26255(6) -0.11298(6) 0.98163(5) 0.0586(3) Uani 1 1 d . . . . .
N10 N 0.33103(14) 0.18149(13) 0.94946(12) 0.0282(5) Uani 1 1 d . . . . .
Cl3 Cl 0.41715(6) 0.07277(6) 1.21545(5) 0.0573(3) Uani 1 1 d . . . . .
C10 C 0.45908(18) 0.13662(17) 0.99671(14) 0.0308(6) Uani 1 1 d . . . . .
H10A H 0.5003 0.1760 1.0014 0.037 Uiso 1 1 calc R U . . .
H10B H 0.4763 0.1038 1.0310 0.037 Uiso 1 1 calc R U . . .
O10 O -0.13505(16) 0.28718(13) 0.53135(13) 0.0522(7) Uani 1 1 d . . . . .
N11 N 0.26244(15) 0.20216(13) 0.96446(12) 0.0292(5) Uani 1 1 d . . . . .
C11 C 0.37951(17) 0.16259(16) 1.00656(14) 0.0291(6) Uani 1 1 d . . . . .
O11 O -0.18767(19) 0.38876(19) 0.57369(16) 0.0717(9) Uani 1 1 d . . . . .
O12 O -0.24475(14) 0.33349(14) 0.46353(12) 0.0476(6) Uani 1 1 d . . . . .
C12 C 0.33895(19) 0.17182(17) 1.06101(15) 0.0347(7) Uani 1 1 d . . . . .
H12 H 0.3561 0.1630 1.1070 0.042 Uiso 1 1 calc R U . . .
N12 N 0.26803(16) 0.19676(14) 1.03293(12) 0.0324(5) Uani 1 1 d . . . . .
O13 O -0.11548(15) 0.39326(15) 0.48166(15) 0.0592(8) Uani 1 1 d . . . . .
C13 C 0.1974(2) 0.20856(18) 1.06462(15) 0.0360(7) Uani 1 1 d . . . . .
N20 N 0.47427(14) 0.17994(13) 0.82316(12) 0.0285(5) Uani 1 1 d . . . . .
C20 C 0.52517(19) 0.09091(17) 0.90046(15) 0.0336(7) Uani 1 1 d . . . . .
H20A H 0.5699 0.1003 0.9391 0.040 Uiso 1 1 calc R U . . .
H20B H 0.5256 0.0423 0.8815 0.040 Uiso 1 1 calc R U . . .
C18 C 0.1365(2) 0.15371(19) 1.05513(17) 0.0405(8) Uani 1 1 d . . . . .
C17 C 0.0666(2) 0.1672(2) 1.0824(2) 0.0526(10) Uani 1 1 d . . . . .
H17 H 0.0231 0.1328 1.0758 0.063 Uiso 1 1 calc R U . . .
C16 C 0.0616(3) 0.2307(3) 1.1187(2) 0.0614(12) Uani 1 1 d . . . . .
H16 H 0.0149 0.2387 1.1368 0.074 Uiso 1 1 calc R U . . .
C15 C 0.1246(3) 0.2831(2) 1.1288(2) 0.0594(11) Uani 1 1 d . . . . .
H15 H 0.1203 0.3254 1.1545 0.071 Uiso 1 1 calc R U . . .
C14 C 0.1949(3) 0.2733(2) 1.10084(18) 0.0487(9) Uani 1 1 d . . . . .
O20 O 0.2788(2) -0.0944(3) 1.05094(18) 0.126(2) Uani 1 1 d . . . . .
N22 N 0.56507(16) 0.20035(16) 0.76335(15) 0.0405(7) Uani 1 1 d . . . . .
C22 C 0.5947(2) 0.15310(19) 0.80715(18) 0.0413(8) Uani 1 1 d . . . . .
H22 H 0.6445 0.1336 0.8102 0.050 Uiso 1 1 calc R U . . .
O22 O 0.2343(3) -0.0460(2) 0.9512(3) 0.1112(16) Uani 1 1 d . . . . .
O21 O 0.1954(2) -0.1602(2) 0.9569(2) 0.0860(11) Uani 1 1 d . . . . .
C21 C 0.53561(18) 0.14012(16) 0.84598(15) 0.0306(6) Uani 1 1 d . . . . .
N21 N 0.49156(15) 0.21696(14) 0.77259(13) 0.0340(6) Uani 1 1 d . . . . .
O23 O 0.33418(16) -0.12891(13) 0.95400(12) 0.0458(6) Uani 1 1 d . . . . .
C23 C 0.5959(2) 0.2273(2) 0.70428(19) 0.0438(8) Uani 1 1 d . . . . .
C25 C 0.5955(2) 0.2190(2) 0.5833(2) 0.0522(9) Uani 1 1 d . . . . .
H25 H 0.5789 0.1963 0.5391 0.063 Uiso 1 1 calc R U . . .
C24 C 0.5693(2) 0.1900(2) 0.64066(19) 0.0446(8) Uani 1 1 d . . . . .
N30 N 0.32747(15) 0.06262(13) 0.81200(12) 0.0285(5) Uani 1 1 d . . . . .
O30 O 0.3919(3) 0.1414(2) 1.22966(18) 0.0898(12) Uani 1 1 d . . . . .
C30 C 0.39910(19) 0.03059(16) 0.92380(15) 0.0324(6) Uani 1 1 d . . . . .
H30A H 0.4356 -0.0054 0.9372 0.039 Uiso 1 1 calc R U . . .
H30B H 0.3618 0.0335 0.9566 0.039 Uiso 1 1 calc R U . . .
C28 C 0.6457(2) 0.2907(2) 0.7154(2) 0.0500(9) Uani 1 1 d . . . . .
C27 C 0.6700(3) 0.3161(2) 0.6561(2) 0.0562(10) Uani 1 1 d . . . . .
H27 H 0.7037 0.3579 0.6604 0.067 Uiso 1 1 calc R U . . .
C26 C 0.6455(3) 0.2809(2) 0.5921(2) 0.0599(11) Uani 1 1 d . . . . .
H26 H 0.6628 0.2990 0.5536 0.072 Uiso 1 1 calc R U . . .
N32 N 0.27992(15) -0.03625(12) 0.75760(12) 0.0274(5) Uani 1 1 d . . . . .
O32 O 0.4605(2) 0.0510(3) 1.2765(2) 0.1021(14) Uani 1 1 d . . . . .
C32 C 0.32253(19) -0.05270(16) 0.81810(15) 0.0323(6) Uani 1 1 d . . . . .
H32 H 0.3296 -0.0977 0.8330 0.039 Uiso 1 1 calc R U . . .
N31 N 0.28300(15) 0.03409(12) 0.75363(12) 0.0287(5) Uani 1 1 d . . . . .
O31 O 0.3485(3) 0.0270(3) 1.1907(3) 0.1274(18) Uani 1 1 d . . . . .
C31 C 0.35288(18) 0.01049(15) 0.85257(15) 0.0298(6) Uani 1 1 d . . . . .
C34 C 0.14382(19) -0.08515(16) 0.70779(15) 0.0322(6) Uani 1 1 d . . . . .
C33 C 0.22674(19) -0.08287(15) 0.70554(14) 0.0301(6) Uani 1 1 d . . . . .
O33 O 0.4678(3) 0.0777(2) 1.16353(18) 0.0900(12) Uani 1 1 d . . . . .
C35 C 0.0926(2) -0.12966(18) 0.65657(17) 0.0390(7) Uani 1 1 d . . . . .
H35 H 0.0369 -0.1328 0.6562 0.047 Uiso 1 1 calc R U . . .
C36 C 0.1234(2) -0.16895(18) 0.60673(17) 0.0419(8) Uani 1 1 d . . . . .
H36 H 0.0881 -0.1975 0.5726 0.050 Uiso 1 1 calc R U . . .
C38 C 0.2604(2) -0.12283(16) 0.65673(15) 0.0340(7) Uani 1 1 d . . . . .
C37 C 0.2055(2) -0.16654(17) 0.60675(16) 0.0385(7) Uani 1 1 d . . . . .
H37 H 0.2250 -0.1943 0.5731 0.046 Uiso 1 1 calc R U . . .
N70 N 0.18524(15) 0.29527(13) 0.59486(12) 0.0286(5) Uani 1 1 d . . . . .
C70 C 0.06018(18) 0.34541(16) 0.54799(15) 0.0315(6) Uani 1 1 d . . . . .
H70A H 0.0150 0.3151 0.5577 0.038 Uiso 1 1 calc R U . . .
H70B H 0.0421 0.3685 0.5061 0.038 Uiso 1 1 calc R U . . .
N72 N 0.21724(15) 0.23468(13) 0.51051(12) 0.0299(5) Uani 1 1 d . . . . .
C72 C 0.14931(18) 0.26391(16) 0.48351(15) 0.0319(6) Uani 1 1 d . . . . .
H72 H 0.1225 0.2588 0.4377 0.038 Uiso 1 1 calc R U . . .
C71 C 0.12866(17) 0.30248(15) 0.53811(15) 0.0288(6) Uani 1 1 d . . . . .
N71 N 0.24006(15) 0.25384(13) 0.57855(12) 0.0313(5) Uani 1 1 d . . . . .
C74 C 0.3204(2) 0.2089(2) 0.43962(16) 0.0415(8) Uani 1 1 d . . . . .
C73 C 0.2605(2) 0.18393(17) 0.47612(15) 0.0343(7) Uani 1 1 d . . . . .
C78 C 0.2383(2) 0.11247(17) 0.48036(16) 0.0400(7) Uani 1 1 d . . . . .
C77 C 0.2804(3) 0.0649(2) 0.44594(19) 0.0549(10) Uani 1 1 d . . . . .
H77 H 0.2689 0.0165 0.4483 0.066 Uiso 1 1 calc R U . . .
C76 C 0.3389(3) 0.0876(2) 0.4082(2) 0.0610(11) Uani 1 1 d . . . . .
H76 H 0.3654 0.0545 0.3849 0.073 Uiso 1 1 calc R U . . .
C75 C 0.3577(3) 0.1581(2) 0.40496(19) 0.0550(10) Uani 1 1 d . . . . .
H75 H 0.3965 0.1725 0.3788 0.066 Uiso 1 1 calc R U . . .
N80 N 0.21268(15) 0.46163(13) 0.69933(13) 0.0311(5) Uani 1 1 d . . . . .
C80 C 0.13112(19) 0.46255(16) 0.58410(15) 0.0330(7) Uani 1 1 d . . . . .
H80A H 0.0919 0.4936 0.5635 0.040 Uiso 1 1 calc R U . . .
H80B H 0.1632 0.4479 0.5495 0.040 Uiso 1 1 calc R U . . .
N81 N 0.25917(17) 0.50253(13) 0.74970(13) 0.0347(6) Uani 1 1 d . . . . .
C81 C 0.18438(19) 0.50012(15) 0.64581(15) 0.0302(6) Uani 1 1 d . . . . .
C82 C 0.21535(19) 0.56849(16) 0.66329(15) 0.0327(6) Uani 1 1 d . . . . .
H82 H 0.2073 0.6072 0.6371 0.039 Uiso 1 1 calc R U . . .
N82 N 0.26008(17) 0.56759(12) 0.72687(13) 0.0340(6) Uani 1 1 d . . . . .
C84 C 0.3838(3) 0.6363(2) 0.7737(2) 0.0545(10) Uani 1 1 d . . . . .
C83 C 0.3023(2) 0.62721(17) 0.77018(17) 0.0429(8) Uani 1 1 d . . . . .
C85 C 0.4235(3) 0.6975(3) 0.8172(3) 0.0695(13) Uani 1 1 d . . . . .
H85 H 0.4794 0.7072 0.8231 0.083 Uiso 1 1 calc R U . . .
C86 C 0.3770(3) 0.7403(2) 0.8491(2) 0.0581(10) Uani 1 1 d . . . . .
H86 H 0.4033 0.7792 0.8774 0.070 Uiso 1 1 calc R U . . .
C88 C 0.2535(3) 0.67231(18) 0.80423(19) 0.0519(10) Uani 1 1 d . . . . .
C87 C 0.2952(3) 0.7310(2) 0.8429(2) 0.0609(11) Uani 1 1 d . . . . .
H87 H 0.2673 0.7641 0.8648 0.073 Uiso 1 1 calc R U . . .
N90 N 0.06417(15) 0.32739(14) 0.71545(13) 0.0323(5) Uani 1 1 d . . . . .
C90 C 0.01993(18) 0.42023(16) 0.64158(15) 0.0308(6) Uani 1 1 d . . . . .
H90A H -0.0270 0.4261 0.6068 0.037 Uiso 1 1 calc R U . . .
H90B H 0.0347 0.4647 0.6700 0.037 Uiso 1 1 calc R U . . .
N91 N 0.03858(15) 0.27722(14) 0.75145(13) 0.0330(6) Uani 1 1 d . . . . .
C91 C 0.00111(18) 0.36232(15) 0.68558(15) 0.0300(6) Uani 1 1 d . . . . .
C93 C -0.08947(19) 0.22730(17) 0.77335(17) 0.0363(7) Uani 1 1 d . . . . .
N92 N -0.04183(15) 0.28065(14) 0.74461(13) 0.0314(5) Uani 1 1 d . . . . .
C92 C -0.06738(19) 0.33248(16) 0.70417(15) 0.0320(6) Uani 1 1 d . . . . .
H92 H -0.1202 0.3449 0.6918 0.038 Uiso 1 1 calc R U . . .
C94 C -0.1345(2) 0.17474(18) 0.72765(19) 0.0417(8) Uani 1 1 d . . . . .
C95 C -0.1784(2) 0.1223(2) 0.7566(2) 0.0561(10) Uani 1 1 d . . . . .
H95 H -0.2093 0.0858 0.7277 0.067 Uiso 1 1 calc R U . . .
C97 C -0.1320(3) 0.1772(3) 0.8707(2) 0.0625(12) Uani 1 1 d . . . . .
H97 H -0.1318 0.1771 0.9183 0.075 Uiso 1 1 calc R U . . .
C96 C -0.1763(3) 0.1242(2) 0.8266(3) 0.0632(12) Uani 1 1 d . . . . .
H96 H -0.2057 0.0887 0.8447 0.076 Uiso 1 1 calc R U . . .
N100 N 0.31822(14) 0.24116(12) 0.81200(12) 0.0269(5) Uani 1 1 d . . . . .
C98 C -0.0863(2) 0.2320(2) 0.84528(19) 0.0479(9) Uani 1 1 d . . . . .
C106 C 0.6685(2) 0.3311(2) 0.7856(2) 0.0557(10) Uani 1 1 d . . . . .
H106 H 0.6650 0.2970 0.8206 0.067 Uiso 1 1 calc R U . . .
C105 C 0.1153(3) 0.0208(2) 1.0539(3) 0.0742(14) Uani 1 1 d . . . . .
H10C H 0.1216 -0.0229 1.0283 0.111 Uiso 1 1 calc R U . . .
H10D H 0.0593 0.0233 1.0581 0.111 Uiso 1 1 calc R U . . .
H10E H 0.1477 0.0228 1.0994 0.111 Uiso 1 1 calc R U . . .
C104 C 0.0982(3) 0.0805(3) 0.9418(2) 0.0697(12) Uani 1 1 d . . . . .
H10F H 0.1034 0.0354 0.9181 0.105 Uiso 1 1 calc R U . . .
H10G H 0.1208 0.1178 0.9184 0.105 Uiso 1 1 calc R U . . .
H10H H 0.0418 0.0864 0.9421 0.105 Uiso 1 1 calc R U . . .
C100 C 0.2640(3) 0.3316(2) 1.1092(2) 0.0649(12) Uani 1 1 d D U . . .
C103 C 0.1429(2) 0.0832(2) 1.0156(2) 0.0505(9) Uani 1 1 d . . . . .
H103 H 0.2004 0.0795 1.0133 0.061 Uiso 1 1 calc R U . . .
C111 C 0.1086(2) -0.04314(17) 0.76297(16) 0.0368(7) Uani 1 1 d . . . . .
H111 H 0.1537 -0.0164 0.7945 0.044 Uiso 1 1 calc R U . . .
C110 C 0.4256(3) 0.1361(3) 0.6125(3) 0.0694(12) Uani 1 1 d . . . . .
H11A H 0.4111 0.1671 0.6486 0.104 Uiso 1 1 calc R U . . .
H11B H 0.3923 0.0921 0.6076 0.104 Uiso 1 1 calc R U . . .
H11C H 0.4173 0.1581 0.5695 0.104 Uiso 1 1 calc R U . . .
C109 C 0.5144(2) 0.1219(2) 0.6314(2) 0.0496(9) Uani 1 1 d . . . . .
H109 H 0.5214 0.1004 0.6759 0.059 Uiso 1 1 calc R U . . .
C108 C 0.7557(3) 0.3664(4) 0.7992(3) 0.098(2) Uani 1 1 d . . . . .
H10I H 0.7688 0.3868 0.8463 0.148 Uiso 1 1 calc R U . . .
H10J H 0.7600 0.4030 0.7681 0.148 Uiso 1 1 calc R U . . .
H10K H 0.7928 0.3315 0.7916 0.148 Uiso 1 1 calc R U . . .
C107 C 0.6106(3) 0.3859(3) 0.7964(3) 0.0913(18) Uani 1 1 d . . . . .
H10L H 0.6235 0.4070 0.8433 0.137 Uiso 1 1 calc R U . . .
H10M H 0.5562 0.3640 0.7880 0.137 Uiso 1 1 calc R U . . .
H10N H 0.6151 0.4219 0.7648 0.137 Uiso 1 1 calc R U . . .
C113 C 0.0646(2) -0.0922(2) 0.80558(18) 0.0489(9) Uani 1 1 d . . . . .
H11D H 0.0405 -0.0643 0.8383 0.073 Uiso 1 1 calc R U . . .
H11E H 0.1025 -0.1211 0.8301 0.073 Uiso 1 1 calc R U . . .
H11F H 0.0229 -0.1220 0.7752 0.073 Uiso 1 1 calc R U . . .
C112 C 0.0533(3) 0.0098(2) 0.7300(2) 0.0561(10) Uani 1 1 d . . . . .
H11G H 0.0342 0.0379 0.7656 0.084 Uiso 1 1 calc R U . . .
H11H H 0.0079 -0.0152 0.6994 0.084 Uiso 1 1 calc R U . . .
H11I H 0.0829 0.0401 0.7039 0.084 Uiso 1 1 calc R U . . .
C114 C 0.3508(2) -0.12171(18) 0.65696(18) 0.0395(7) Uani 1 1 d . . . . .
H114 H 0.3787 -0.0881 0.6951 0.047 Uiso 1 1 calc R U . . .
C116 C 0.3803(3) -0.1939(3) 0.6684(3) 0.0820(16) Uani 1 1 d . . . . .
H11J H 0.4377 -0.1920 0.6684 0.123 Uiso 1 1 calc R U . . .
H11K H 0.3529 -0.2276 0.6317 0.123 Uiso 1 1 calc R U . . .
H11L H 0.3693 -0.2081 0.7122 0.123 Uiso 1 1 calc R U . . .
C115 C 0.3720(3) -0.0976(3) 0.5892(3) 0.0738(14) Uani 1 1 d . . . . .
H11M H 0.4299 -0.0928 0.5924 0.111 Uiso 1 1 calc R U . . .
H11N H 0.3507 -0.0528 0.5807 0.111 Uiso 1 1 calc R U . . .
H11O H 0.3489 -0.1321 0.5517 0.111 Uiso 1 1 calc R U . . .
C119 C 0.3202(3) 0.3084(3) 0.3619(2) 0.0745(14) Uani 1 1 d . . . . .
H11P H 0.3351 0.3581 0.3607 0.112 Uiso 1 1 calc R U . . .
H11Q H 0.2627 0.2990 0.3466 0.112 Uiso 1 1 calc R U . . .
H11R H 0.3485 0.2815 0.3316 0.112 Uiso 1 1 calc R U . . .
C118 C 0.4323(3) 0.3065(3) 0.4640(2) 0.0685(12) Uani 1 1 d . . . . .
H11S H 0.4435 0.3570 0.4661 0.103 Uiso 1 1 calc R U . . .
H11T H 0.4642 0.2839 0.4338 0.103 Uiso 1 1 calc R U . . .
H11U H 0.4458 0.2907 0.5098 0.103 Uiso 1 1 calc R U . . .
C117 C 0.3428(2) 0.2870(2) 0.4364(2) 0.0512(9) Uani 1 1 d . . . . .
H117 H 0.3114 0.3137 0.4658 0.061 Uiso 1 1 calc R U . . .
C120 C 0.1701(2) 0.08853(18) 0.51795(18) 0.0442(8) Uani 1 1 d . . . . .
H120 H 0.1611 0.1286 0.5494 0.053 Uiso 1 1 calc R U . . .
C125 C 0.4871(5) 0.6254(4) 0.6967(5) 0.153(4) Uani 1 1 d . U . . .
H12A H 0.5286 0.5954 0.6879 0.229 Uiso 1 1 calc R U . . .
H12B H 0.5114 0.6677 0.7242 0.229 Uiso 1 1 calc R U . . .
H12C H 0.4579 0.6378 0.6534 0.229 Uiso 1 1 calc R U . . .
C124 C 0.4752(5) 0.5380(4) 0.7874(5) 0.129(3) Uani 1 1 d . U . . .
H12D H 0.5072 0.5077 0.7637 0.194 Uiso 1 1 calc R U . . .
H12E H 0.4358 0.5095 0.8062 0.194 Uiso 1 1 calc R U . . .
H12F H 0.5099 0.5667 0.8244 0.194 Uiso 1 1 calc R U . . .
C123 C 0.4305(3) 0.5873(3) 0.7347(3) 0.0733(14) Uani 1 1 d . . . . .
H123 H 0.3912 0.5571 0.7004 0.088 Uiso 1 1 calc R U . . .
C122 C 0.0923(3) 0.0702(3) 0.4662(3) 0.0758(14) Uani 1 1 d . . . . .
H12G H 0.0481 0.0609 0.4908 0.114 Uiso 1 1 calc R U . . .
H12H H 0.0980 0.0289 0.4368 0.114 Uiso 1 1 calc R U . . .
H12I H 0.0815 0.1093 0.4384 0.114 Uiso 1 1 calc R U . . .
C121 C 0.1906(3) 0.0269(2) 0.5617(2) 0.0650(12) Uani 1 1 d . . . . .
H12J H 0.1459 0.0140 0.5846 0.097 Uiso 1 1 calc R U . . .
H12K H 0.2381 0.0407 0.5959 0.097 Uiso 1 1 calc R U . . .
H12L H 0.2007 -0.0130 0.5323 0.097 Uiso 1 1 calc R U . . .
C126 C 0.1624(3) 0.6604(2) 0.7964(2) 0.0579(10) Uani 1 1 d . . . . .
H126 H 0.1465 0.6123 0.7746 0.069 Uiso 1 1 calc R U . . .
C127 C 0.1345(3) 0.6650(3) 0.8665(3) 0.0817(15) Uani 1 1 d . . . . .
H12M H 0.0812 0.6414 0.8619 0.123 Uiso 1 1 calc R U . . .
H12N H 0.1333 0.7139 0.8823 0.123 Uiso 1 1 calc R U . . .
H12O H 0.1715 0.6427 0.8995 0.123 Uiso 1 1 calc R U . . .
C128 C 0.1204(4) 0.7127(3) 0.7479(3) 0.0923(17) Uani 1 1 d . . . . .
H12P H 0.0627 0.7032 0.7424 0.138 Uiso 1 1 calc R U . . .
H12Q H 0.1371 0.7069 0.7033 0.138 Uiso 1 1 calc R U . . .
H12R H 0.1355 0.7604 0.7677 0.138 Uiso 1 1 calc R U . . .
C129 C -0.0380(3) 0.2912(2) 0.89286(19) 0.0611(11) Uani 1 1 d . . . . .
H129 H -0.0314 0.3317 0.8652 0.073 Uiso 1 1 calc R U . . .
N200 N 0.35375(17) 0.30781(14) 0.82785(14) 0.0387(6) Uani 1 1 d . . . . .
C200 C 0.25393(16) 0.24491(15) 0.76350(14) 0.0258(6) Uani 1 1 d . . . . .
C134 C -0.2104(3) 0.1338(3) 0.6071(3) 0.0751(14) Uani 1 1 d . . . . .
H13A H -0.2114 0.1413 0.5590 0.113 Uiso 1 1 calc R U . . .
H13B H -0.2576 0.1514 0.6220 0.113 Uiso 1 1 calc R U . . .
H13C H -0.2101 0.0840 0.6130 0.113 Uiso 1 1 calc R U . . .
C133 C -0.0598(3) 0.1455(3) 0.6298(2) 0.0809(15) Uani 1 1 d . . . . .
H13D H -0.0598 0.1507 0.5814 0.121 Uiso 1 1 calc R U . . .
H13E H -0.0580 0.0963 0.6383 0.121 Uiso 1 1 calc R U . . .
H13F H -0.0132 0.1722 0.6570 0.121 Uiso 1 1 calc R U . . .
C132 C -0.1355(2) 0.17233(19) 0.64983(19) 0.0463(8) Uani 1 1 d . . . . .
H132 H -0.1358 0.2217 0.6378 0.056 Uiso 1 1 calc R U . . .
C131 C 0.0468(3) 0.2711(3) 0.9222(2) 0.0772(14) Uani 1 1 d . . . . .
H13G H 0.0763 0.3104 0.9513 0.116 Uiso 1 1 calc R U . . .
H13H H 0.0750 0.2593 0.8846 0.116 Uiso 1 1 calc R U . . .
H13I H 0.0424 0.2309 0.9490 0.116 Uiso 1 1 calc R U . . .
C130 C -0.0811(4) 0.3158(4) 0.9524(3) 0.0944(19) Uani 1 1 d . . . . .
H13J H -0.0529 0.3586 0.9763 0.142 Uiso 1 1 calc R U . . .
H13K H -0.0816 0.2795 0.9843 0.142 Uiso 1 1 calc R U . . .
H13L H -0.1359 0.3246 0.9340 0.142 Uiso 1 1 calc R U . . .
N300 N 0.31203(17) 0.35057(13) 0.79022(14) 0.0374(6) Uani 1 1 d . . . . .
C201 C 0.1967(2) 0.18410(17) 0.7310(2) 0.0442(8) Uani 1 1 d . . . . .
H20C H 0.1581 0.1998 0.6945 0.066 Uiso 1 1 calc R U . . .
H20D H 0.1687 0.1650 0.7655 0.066 Uiso 1 1 calc R U . . .
H20E H 0.2263 0.1481 0.7121 0.066 Uiso 1 1 calc R U . . .
N400 N 0.24871(14) 0.31230(12) 0.74908(12) 0.0263(5) Uani 1 1 d . . . . .
N500 N 0.3236(4) 0.4192(4) 0.5793(4) 0.125(2) Uani 1 1 d . U . . .
C500 C 0.3729(4) 0.3886(3) 0.6189(3) 0.0906(17) Uani 1 1 d . . . . .
C501 C 0.4275(3) 0.3524(3) 0.6605(3) 0.0793(14) Uani 1 1 d . . . . .
H50A H 0.4183 0.3582 0.7076 0.119 Uiso 1 1 calc R U . . .
H50B H 0.4817 0.3709 0.6582 0.119 Uiso 1 1 calc R U . . .
H50C H 0.4206 0.3030 0.6446 0.119 Uiso 1 1 calc R U . . .
N600 N 0.1161(2) 0.1955(3) 0.32222(19) 0.0817(14) Uani 1 1 d . . . . .
C601 C 0.1953(4) 0.1212(4) 0.2462(3) 0.106(2) Uani 1 1 d . . . . .
H60A H 0.1827 0.0718 0.2508 0.160 Uiso 1 1 calc R U . . .
H60B H 0.2525 0.1329 0.2607 0.160 Uiso 1 1 calc R U . . .
H60C H 0.1800 0.1310 0.1985 0.160 Uiso 1 1 calc R U . . .
C600 C 0.1510(3) 0.1635(3) 0.2894(2) 0.0657(12) Uani 1 1 d . . . . .
C10A C 0.2212(8) 0.4035(6) 1.0927(8) 0.101(5) Uani 0.489(13) 1 d D U P A 1
H10X H 0.2614 0.4431 1.1013 0.152 Uiso 0.489(13) 1 calc R U P A 1
H10Y H 0.1812 0.4101 1.1219 0.152 Uiso 0.489(13) 1 calc R U P A 1
H10Z H 0.1954 0.4001 1.0448 0.152 Uiso 0.489(13) 1 calc R U P A 1
C10B C 0.3035(11) 0.3350(12) 1.1815(7) 0.121(7) Uani 0.489(13) 1 d D . P A 1
H10O H 0.2671 0.3516 1.2109 0.182 Uiso 0.489(13) 1 calc R U P A 1
H10P H 0.3516 0.3671 1.1882 0.182 Uiso 0.489(13) 1 calc R U P A 1
H10Q H 0.3180 0.2887 1.1929 0.182 Uiso 0.489(13) 1 calc R U P A 1
H1 H 0.288(5) 0.333(5) 1.066(3) 0.06(3) Uiso 0.489(13) 1 d D . P A 1
C10C C 0.2628(7) 0.3733(5) 1.0472(5) 0.070(3) Uani 0.511(13) 1 d D U P A 2
H800 H 0.3080 0.4087 1.0554 0.105 Uiso 0.511(13) 1 calc R U P A 2
H108 H 0.2131 0.3960 1.0389 0.105 Uiso 0.511(13) 1 calc R U P A 2
H107 H 0.2667 0.3421 1.0073 0.105 Uiso 0.511(13) 1 calc R U P A 2
C10D C 0.2806(7) 0.3823(7) 1.1771(6) 0.071(3) Uani 0.511(13) 1 d D . P A 2
H10R H 0.3323 0.4087 1.1805 0.106 Uiso 0.511(13) 1 calc R U P A 2
H10S H 0.2810 0.3549 1.2166 0.106 Uiso 0.511(13) 1 calc R U P A 2
H10T H 0.2389 0.4145 1.1761 0.106 Uiso 0.511(13) 1 calc R U P A 2
H2 H 0.318(6) 0.306(5) 1.114(5) 0.06(3) Uiso 0.511(13) 1 d . . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N20 1.960(2) . ?
Cu1 N100 1.971(2) . ?
Cu1 N10 1.980(2) . ?
Cu1 N1 2.134(2) . ?
Cu1 N30 2.175(2) . ?
C1 C109 1.531(7) . ?
N1 C10 1.485(4) . ?
N1 C30 1.493(4) . ?
N1 C20 1.498(4) . ?
Cl1 O13 1.423(2) . ?
Cl1 O10 1.425(3) . ?
Cl1 O12 1.433(2) . ?
Cl1 O11 1.441(3) . ?
Cu2 N400 1.951(2) . ?
Cu2 N70 2.044(2) . ?
Cu2 N80 2.047(2) . ?
Cu2 N90 2.083(3) . ?
Cu2 N2 2.102(2) . ?
N2 C80 1.482(3) . ?
N2 C90 1.488(4) . ?
N2 C70 1.493(4) . ?
Cl2 O20 1.356(3) . ?
Cl2 O21 1.386(3) . ?
Cl2 O23 1.438(3) . ?
Cl2 O22 1.512(4) . ?
N10 N11 1.312(3) . ?
N10 C11 1.355(4) . ?
Cl3 O31 1.390(4) . ?
Cl3 O32 1.398(3) . ?
Cl3 O30 1.420(4) . ?
Cl3 O33 1.433(3) . ?
C10 C11 1.491(4) . ?
N11 N12 1.340(3) . ?
C11 C12 1.364(4) . ?
C12 N12 1.356(4) . ?
N12 C13 1.448(4) . ?
C13 C14 1.382(5) . ?
C13 C18 1.386(5) . ?
N20 N21 1.312(3) . ?
N20 C21 1.353(4) . ?
C20 C21 1.489(4) . ?
C18 C17 1.399(5) . ?
C18 C103 1.516(5) . ?
C17 C16 1.370(6) . ?
C16 C15 1.377(7) . ?
C15 C14 1.398(5) . ?
C14 C100 1.524(6) . ?
N22 N21 1.331(4) . ?
N22 C22 1.347(4) . ?
N22 C23 1.452(4) . ?
C22 C21 1.365(4) . ?
C23 C24 1.379(5) . ?
C23 C28 1.398(5) . ?
C25 C26 1.377(6) . ?
C25 C24 1.404(5) . ?
C24 C109 1.515(5) . ?
N30 N31 1.316(3) . ?
N30 C31 1.359(4) . ?
C30 C31 1.490(4) . ?
C28 C27 1.396(5) . ?
C28 C106 1.504(6) . ?
C27 C26 1.365(6) . ?
N32 N31 1.339(3) . ?
N32 C32 1.347(4) . ?
N32 C33 1.442(4) . ?
C32 C31 1.356(4) . ?
C34 C33 1.396(4) . ?
C34 C35 1.398(4) . ?
C34 C111 1.519(5) . ?
C33 C38 1.394(4) . ?
C35 C36 1.376(5) . ?
C36 C37 1.374(5) . ?
C38 C37 1.406(4) . ?
C38 C114 1.512(5) . ?
N70 N71 1.314(4) . ?
N70 C71 1.358(4) . ?
C70 C71 1.483(4) . ?
N72 N71 1.341(3) . ?
N72 C72 1.347(4) . ?
N72 C73 1.440(4) . ?
C72 C71 1.359(4) . ?
C74 C75 1.382(5) . ?
C74 C73 1.401(5) . ?
C74 C117 1.511(5) . ?
C73 C78 1.392(5) . ?
C78 C77 1.387(5) . ?
C78 C120 1.520(5) . ?
C77 C76 1.386(6) . ?
C76 C75 1.360(6) . ?
N80 N81 1.318(4) . ?
N80 C81 1.359(4) . ?
C80 C81 1.483(4) . ?
N81 N82 1.341(3) . ?
C81 C82 1.362(4) . ?
C82 N82 1.345(4) . ?
N82 C83 1.433(4) . ?
C84 C83 1.355(6) . ?
C84 C85 1.442(6) . ?
C84 C123 1.503(7) . ?
C83 C88 1.429(6) . ?
C85 C86 1.355(7) . ?
C86 C87 1.354(6) . ?
C88 C87 1.379(6) . ?
C88 C126 1.508(6) . ?
N90 N91 1.312(3) . ?
N90 C91 1.359(4) . ?
C90 C91 1.490(4) . ?
N91 N92 1.339(4) . ?
C91 C92 1.359(4) . ?
C93 C94 1.383(5) . ?
C93 C98 1.397(5) . ?
C93 N92 1.447(4) . ?
N92 C92 1.353(4) . ?
C94 C95 1.402(5) . ?
C94 C132 1.519(5) . ?
C95 C96 1.363(6) . ?
C97 C96 1.369(7) . ?
C97 C98 1.416(5) . ?
N100 C200 1.323(4) . ?
N100 N200 1.352(4) . ?
C98 C129 1.504(6) . ?
C106 C107 1.498(6) . ?
C106 C108 1.539(7) . ?
C105 C103 1.530(5) . ?
C104 C103 1.509(6) . ?
C100 C10B 1.454(12) . ?
C100 C10C 1.494(10) . ?
C100 C10D 1.559(10) . ?
C100 C10A 1.612(11) . ?
C111 C112 1.519(5) . ?
C111 C113 1.524(4) . ?
C110 C109 1.521(6) . ?
C114 C116 1.507(5) . ?
C114 C115 1.522(5) . ?
C119 C117 1.535(5) . ?
C118 C117 1.520(6) . ?
C120 C122 1.517(6) . ?
C120 C121 1.523(5) . ?
C125 C123 1.478(8) . ?
C124 C123 1.574(8) . ?
C126 C127 1.520(6) . ?
C126 C128 1.546(7) . ?
C129 C131 1.527(7) . ?
C129 C130 1.533(6) . ?
N200 N300 1.297(3) . ?
C200 N400 1.333(3) . ?
C200 C201 1.482(4) . ?
C134 C132 1.500(6) . ?
C133 C132 1.500(6) . ?
N300 N400 1.353(3) . ?
N500 C500 1.241(9) . ?
C500 C501 1.373(8) . ?
N600 C600 1.115(6) . ?
C601 C600 1.452(8) . ?

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
N20 Cu1 N100 95.82(10) . . ?
N20 Cu1 N10 141.61(10) . . ?
N100 Cu1 N10 97.60(10) . . ?
N20 Cu1 N1 81.32(9) . . ?
N100 Cu1 N1 170.56(10) . . ?
N10 Cu1 N1 79.61(9) . . ?
N20 Cu1 N30 99.96(10) . . ?
N100 Cu1 N30 110.09(9) . . ?
N10 Cu1 N30 108.74(10) . . ?
N1 Cu1 N30 79.31(9) . . ?
C10 N1 C30 109.8(2) . . ?
C10 N1 C20 112.2(2) . . ?
C30 N1 C20 110.5(2) . . ?
C10 N1 Cu1 105.23(17) . . ?
C30 N1 Cu1 107.92(17) . . ?
C20 N1 Cu1 111.02(16) . . ?
O13 Cl1 O10 109.13(17) . . ?
O13 Cl1 O12 109.70(15) . . ?
O10 Cl1 O12 110.24(16) . . ?
O13 Cl1 O11 109.1(2) . . ?
O10 Cl1 O11 108.84(19) . . ?
O12 Cl1 O11 109.79(17) . . ?
N400 Cu2 N70 98.10(10) . . ?
N400 Cu2 N80 102.74(10) . . ?
N70 Cu2 N80 123.09(10) . . ?
N400 Cu2 N90 100.06(9) . . ?
N70 Cu2 N90 111.37(10) . . ?
N80 Cu2 N90 116.00(10) . . ?
N400 Cu2 N2 177.56(10) . . ?
N70 Cu2 N2 80.01(10) . . ?
N80 Cu2 N2 79.62(9) . . ?
N90 Cu2 N2 79.30(9) . . ?
C80 N2 C90 111.1(2) . . ?
C80 N2 C70 110.6(2) . . ?
C90 N2 C70 110.6(2) . . ?
C80 N2 Cu2 107.52(17) . . ?
C90 N2 Cu2 107.68(16) . . ?
C70 N2 Cu2 109.19(17) . . ?
O20 Cl2 O21 117.4(3) . . ?
O20 Cl2 O23 112.30(19) . . ?
O21 Cl2 O23 114.2(2) . . ?
O20 Cl2 O22 103.4(3) . . ?
O21 Cl2 O22 100.6(3) . . ?
O23 Cl2 O22 107.01(19) . . ?
N11 N10 C11 111.4(2) . . ?
N11 N10 Cu1 133.69(18) . . ?
C11 N10 Cu1 114.78(19) . . ?
O31 Cl3 O32 111.2(3) . . ?
O31 Cl3 O30 108.3(3) . . ?
O32 Cl3 O30 108.8(3) . . ?
O31 Cl3 O33 110.3(3) . . ?
O32 Cl3 O33 110.4(2) . . ?
O30 Cl3 O33 107.7(2) . . ?
N1 C10 C11 106.5(2) . . ?
N10 N11 N12 104.9(2) . . ?
N10 C11 C12 107.1(3) . . ?
N10 C11 C10 117.1(2) . . ?
C12 C11 C10 135.8(3) . . ?
N12 C12 C11 104.5(2) . . ?
N11 N12 C12 112.1(2) . . ?
N11 N12 C13 118.5(2) . . ?
C12 N12 C13 128.9(2) . . ?
C14 C13 C18 124.9(3) . . ?
C14 C13 N12 118.2(3) . . ?
C18 C13 N12 116.9(3) . . ?
N21 N20 C21 111.0(2) . . ?
N21 N20 Cu1 131.01(19) . . ?
C21 N20 Cu1 117.65(19) . . ?
C21 C20 N1 110.1(2) . . ?
C13 C18 C17 116.4(3) . . ?
C13 C18 C103 122.7(3) . . ?
C17 C18 C103 120.9(3) . . ?
C16 C17 C18 120.5(4) . . ?
C17 C16 C15 121.3(4) . . ?
C16 C15 C14 120.7(4) . . ?
C13 C14 C15 116.2(4) . . ?
C13 C14 C100 122.3(3) . . ?
C15 C14 C100 121.5(4) . . ?
N21 N22 C22 112.2(2) . . ?
N21 N22 C23 117.3(3) . . ?
C22 N22 C23 130.0(3) . . ?
N22 C22 C21 104.7(3) . . ?
N20 C21 C22 106.9(3) . . ?
N20 C21 C20 119.0(3) . . ?
C22 C21 C20 134.0(3) . . ?
N20 N21 N22 105.2(2) . . ?
C24 C23 C28 125.3(3) . . ?
C24 C23 N22 116.6(3) . . ?
C28 C23 N22 117.9(3) . . ?
C26 C25 C24 120.5(4) . . ?
C23 C24 C25 116.1(4) . . ?
C23 C24 C109 123.1(3) . . ?
C25 C24 C109 120.8(4) . . ?
N31 N30 C31 109.5(2) . . ?
N31 N30 Cu1 139.37(18) . . ?
C31 N30 Cu1 111.13(18) . . ?
C31 C30 N1 110.0(2) . . ?
C27 C28 C23 115.5(4) . . ?
C27 C28 C106 121.9(4) . . ?
C23 C28 C106 122.6(3) . . ?
C26 C27 C28 121.4(4) . . ?
C27 C26 C25 121.3(3) . . ?
N31 N32 C32 111.1(2) . . ?
N31 N32 C33 120.2(2) . . ?
C32 N32 C33 128.1(2) . . ?
N32 C32 C31 105.2(2) . . ?
N30 N31 N32 106.4(2) . . ?
C32 C31 N30 107.9(2) . . ?
C32 C31 C30 133.0(3) . . ?
N30 C31 C30 118.9(3) . . ?
C33 C34 C35 116.8(3) . . ?
C33 C34 C111 123.2(3) . . ?
C35 C34 C111 120.0(3) . . ?
C38 C33 C34 124.1(3) . . ?
C38 C33 N32 118.8(3) . . ?
C34 C33 N32 117.1(3) . . ?
C36 C35 C34 120.9(3) . . ?
C37 C36 C35 120.9(3) . . ?
C33 C38 C37 116.2(3) . . ?
C33 C38 C114 123.2(3) . . ?
C37 C38 C114 120.6(3) . . ?
C36 C37 C38 121.1(3) . . ?
N71 N70 C71 110.5(2) . . ?
N71 N70 Cu2 134.70(18) . . ?
C71 N70 Cu2 114.55(19) . . ?
C71 C70 N2 108.2(2) . . ?
N71 N72 C72 112.1(2) . . ?
N71 N72 C73 120.2(2) . . ?
C72 N72 C73 127.5(2) . . ?
N72 C72 C71 104.6(2) . . ?
N70 C71 C72 107.6(3) . . ?
N70 C71 C70 117.5(3) . . ?
C72 C71 C70 134.8(3) . . ?
N70 N71 N72 105.2(2) . . ?
C75 C74 C73 116.5(3) . . ?
C75 C74 C117 121.0(3) . . ?
C73 C74 C117 122.5(3) . . ?
C78 C73 C74 124.2(3) . . ?
C78 C73 N72 117.1(3) . . ?
C74 C73 N72 118.8(3) . . ?
C77 C78 C73 115.7(3) . . ?
C77 C78 C120 122.4(3) . . ?
C73 C78 C120 121.8(3) . . ?
C76 C77 C78 121.7(4) . . ?
C75 C76 C77 120.2(4) . . ?
C76 C75 C74 121.6(4) . . ?
N81 N80 C81 110.7(2) . . ?
N81 N80 Cu2 136.41(18) . . ?
C81 N80 Cu2 112.9(2) . . ?
N2 C80 C81 107.7(2) . . ?
N80 N81 N82 104.9(2) . . ?
N80 C81 C82 107.3(3) . . ?
N80 C81 C80 118.2(3) . . ?
C82 C81 C80 134.5(3) . . ?
N82 C82 C81 104.7(2) . . ?
N81 N82 C82 112.3(2) . . ?
N81 N82 C83 120.6(2) . . ?
C82 N82 C83 127.0(2) . . ?
C83 C84 C85 115.3(4) . . ?
C83 C84 C123 123.2(4) . . ?
C85 C84 C123 121.6(4) . . ?
C84 C83 C88 126.4(3) . . ?
C84 C83 N82 117.2(3) . . ?
C88 C83 N82 116.4(3) . . ?
C86 C85 C84 118.2(4) . . ?
C87 C86 C85 125.3(4) . . ?
C87 C88 C83 115.1(4) . . ?
C87 C88 C126 121.1(4) . . ?
C83 C88 C126 123.7(3) . . ?
C86 C87 C88 119.7(4) . . ?
N91 N90 C91 110.6(2) . . ?
N91 N90 Cu2 135.7(2) . . ?
C91 N90 Cu2 112.93(18) . . ?
N2 C90 C91 107.3(2) . . ?
N90 N91 N92 105.5(2) . . ?
N90 C91 C92 107.4(2) . . ?
N90 C91 C90 117.3(3) . . ?
C92 C91 C90 135.4(3) . . ?
C94 C93 C98 124.5(3) . . ?
C94 C93 N92 117.6(3) . . ?
C98 C93 N92 117.8(3) . . ?
N91 N92 C92 111.7(2) . . ?
N91 N92 C93 119.0(2) . . ?
C92 N92 C93 129.0(3) . . ?
N92 C92 C91 104.8(3) . . ?
C93 C94 C95 116.9(3) . . ?
C93 C94 C132 122.1(3) . . ?
C95 C94 C132 121.0(4) . . ?
C96 C95 C94 120.6(4) . . ?
C96 C97 C98 121.1(4) . . ?
C95 C96 C97 121.4(4) . . ?
C200 N100 N200 107.1(2) . . ?
C200 N100 Cu1 137.5(2) . . ?
N200 N100 Cu1 115.43(18) . . ?
C93 C98 C97 115.4(4) . . ?
C93 C98 C129 122.7(3) . . ?
C97 C98 C129 121.9(4) . . ?
C107 C106 C28 111.8(4) . . ?
C107 C106 C108 109.4(5) . . ?
C28 C106 C108 113.3(4) . . ?
C10B C100 C14 106.2(7) . . ?
C10C C100 C14 113.5(5) . . ?
C10C C100 C10D 110.3(7) . . ?
C14 C100 C10D 118.4(6) . . ?
C10B C100 C10A 110.9(11) . . ?
C14 C100 C10A 105.5(6) . . ?
C104 C103 C18 111.3(3) . . ?
C104 C103 C105 112.2(4) . . ?
C18 C103 C105 111.6(3) . . ?
C112 C111 C34 110.4(3) . . ?
C112 C111 C113 111.5(3) . . ?
C34 C111 C113 111.2(3) . . ?
C24 C109 C110 111.4(3) . . ?
C24 C109 C1 112.7(3) . . ?
C110 C109 C1 109.2(4) . . ?
C116 C114 C38 110.8(3) . . ?
C116 C114 C115 109.5(4) . . ?
C38 C114 C115 111.1(3) . . ?
C74 C117 C118 111.4(3) . . ?
C74 C117 C119 110.6(4) . . ?
C118 C117 C119 110.7(3) . . ?
C122 C120 C78 110.0(3) . . ?
C122 C120 C121 111.0(3) . . ?
C78 C120 C121 112.7(3) . . ?
C125 C123 C84 113.0(4) . . ?
C125 C123 C124 112.1(6) . . ?
C84 C123 C124 108.4(5) . . ?
C88 C126 C127 111.6(4) . . ?
C88 C126 C128 110.8(4) . . ?
C127 C126 C128 111.3(4) . . ?
C98 C129 C131 111.8(4) . . ?
C98 C129 C130 112.6(4) . . ?
C131 C129 C130 109.9(4) . . ?
N300 N200 N100 108.7(2) . . ?
N100 C200 N400 108.9(2) . . ?
N100 C200 C201 125.4(2) . . ?
N400 C200 C201 125.7(2) . . ?
C133 C132 C134 111.6(4) . . ?
C133 C132 C94 112.4(3) . . ?
C134 C132 C94 113.9(3) . . ?
N200 N300 N400 108.6(2) . . ?
C200 N400 N300 106.8(2) . . ?
C200 N400 Cu2 131.6(2) . . ?
N300 N400 Cu2 121.63(18) . . ?
N500 C500 C501 177.5(7) . . ?
N600 C600 C601 179.1(6) . . ?

_refine_diff_density_max         1.688
_refine_diff_density_min         -1.258
_refine_diff_density_rms         0.079



####################################################################### 
# 
# 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_bip155_sq_fertig
_database_code_depnum_ccdc_archive 'CCDC 1482438'
_audit_update_record             
;
2016-09-17 deposited with the CCDC.
2016-09-30 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            'C201 H275 Cl6 Cu4 N53 O24'
_chemical_formula_weight         4284.58

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'
N N 0.0311 0.0180 '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'
Cu Cu -1.9646 0.5888 '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'
O O 0.0492 0.0322 '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                   15.7730(7)
_cell_length_b                   16.4587(7)
_cell_length_c                   26.4401(12)
_cell_angle_alpha                88.921(2)
_cell_angle_beta                 89.865(2)
_cell_angle_gamma                71.279(2)
_cell_volume                     6499.6(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18331
_cell_measurement_theta_min      2.825
_cell_measurement_theta_max      68.511

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_F_000             2262
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.447
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5892
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega + phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            81650
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.835
_diffrn_reflns_theta_max         68.511
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             23699
_reflns_number_gt                18331
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_cell_refinement       'APEX2 (Bruker, 2012)'
_computing_data_reduction        'Saint+ (Bruker, 2009)'
_computing_structure_solution    'intrinsic phasing'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 3D, Version 4.0 (Brandenburg, 2014)'
_computing_publication_material  shelxle
_refine_special_details          
'Disordered solvent molecules (2 diethyl ether, 2.5 proprionitrile) were taken into account using the programm SQUEEZE. Details at the end of this file (Spek, 2014)., SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1374P)²+4.9555P] 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         23699
_refine_ls_number_parameters     1426
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0739
_refine_ls_wR_factor_ref         0.2336
_refine_ls_wR_factor_gt          0.2178
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.060
_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 0.75882(3) 0.48512(3) 0.74039(2) 0.04875(15) Uani 1 1 d . . . . .
N1 N 0.7642(2) 0.61171(17) 0.73601(12) 0.0524(7) Uani 1 1 d . . . . .
Cl1 Cl 0.96911(7) 0.75091(5) 0.86604(4) 0.0623(3) Uani 1 1 d . . . . .
Cl2 Cl 0.79769(8) -0.19897(6) 0.60091(3) 0.0659(3) Uani 1 1 d . . . . .
N2 N 0.7971(2) -0.01688(16) 0.74943(10) 0.0471(6) Uani 1 1 d . . . . .
Cu2 Cu 0.77693(3) 0.11582(3) 0.74623(2) 0.04342(14) Uani 1 1 d . . . . .
N10 N 0.80786(19) 0.48576(17) 0.66877(12) 0.0515(7) Uani 1 1 d . . . . .
C10 C 0.8333(3) 0.6151(2) 0.69889(16) 0.0631(10) Uani 1 1 d . . . . .
H10A H 0.8930 0.5968 0.7152 0.076 Uiso 1 1 calc R U . . .
H10B H 0.8207 0.6744 0.6856 0.076 Uiso 1 1 calc R U . . .
O10 O 0.9159(2) 0.7977(2) 0.90896(13) 0.0837(9) Uani 1 1 d . . . . .
N11 N 0.81625(18) 0.43681(18) 0.62914(11) 0.0503(7) Uani 1 1 d . . . . .
C11 C 0.8317(2) 0.5566(2) 0.65700(15) 0.0566(9) Uani 1 1 d . . . . .
O11 O 1.0270(2) 0.66934(17) 0.88414(11) 0.0687(7) Uani 1 1 d . . . . .
O12 O 1.0193(2) 0.8018(2) 0.84611(13) 0.0910(11) Uani 1 1 d . . . . .
N12 N 0.84295(18) 0.47845(18) 0.59111(12) 0.0516(7) Uani 1 1 d . . . . .
C12 C 0.8533(2) 0.5528(2) 0.60721(16) 0.0600(9) Uani 1 1 d . . . . .
H12 H 0.8717 0.5932 0.5878 0.072 Uiso 1 1 calc R U . . .
O13 O 0.9084(2) 0.73958(17) 0.82892(11) 0.0696(8) Uani 1 1 d . . . . .
C13 C 0.8663(2) 0.4396(2) 0.54267(14) 0.0555(8) Uani 1 1 d . . . . .
C15 C 0.9787(3) 0.3583(3) 0.48669(18) 0.0796(13) Uani 1 1 d . . . . .
H15 H 1.0394 0.3279 0.4793 0.096 Uiso 1 1 calc R U . . .
C14 C 0.9566(3) 0.3937(3) 0.53403(15) 0.0620(10) Uani 1 1 d . . . . .
C16 C 0.9144(4) 0.3664(4) 0.4503(2) 0.0946(16) Uani 1 1 d . . . . .
H16 H 0.9308 0.3405 0.4184 0.114 Uiso 1 1 calc R U . . .
C17 C 0.8268(4) 0.4115(4) 0.4600(2) 0.0930(16) Uani 1 1 d . . . . .
H17 H 0.7833 0.4169 0.4343 0.112 Uiso 1 1 calc R U . . .
C18 C 0.7990(3) 0.4503(3) 0.50689(17) 0.0695(11) Uani 1 1 d . . . . .
N20 N 0.8448(2) 0.48155(17) 0.79990(11) 0.0508(7) Uani 1 1 d . . . . .
C20 C 0.7845(3) 0.6383(2) 0.78607(16) 0.0639(10) Uani 1 1 d . . . . .
H20A H 0.7284 0.6626 0.8054 0.077 Uiso 1 1 calc R U . . .
H20B H 0.8137 0.6830 0.7823 0.077 Uiso 1 1 calc R U . . .
C150 C 0.5362(9) 0.5485(9) 0.9279(7) 0.266(9) Uani 1 1 d . . . . .
H15A H 0.6013 0.5348 0.9305 0.399 Uiso 1 1 calc R U . . .
H15B H 0.5223 0.5010 0.9119 0.399 Uiso 1 1 calc R U . . .
H15C H 0.5101 0.5572 0.9618 0.399 Uiso 1 1 calc R U . . .
O20 O 0.8816(3) -0.2615(3) 0.6140(2) 0.1208(14) Uani 1 1 d . . . . .
N21 N 0.89405(19) 0.42222(16) 0.83115(10) 0.0456(6) Uani 1 1 d . . . . .
C21 C 0.8462(3) 0.5608(2) 0.81418(15) 0.0554(9) Uani 1 1 d . . . . .
O21 O 0.7747(4) -0.2326(3) 0.55662(15) 0.1274(17) Uani 1 1 d . . . . .
N22 N 0.92829(19) 0.46394(17) 0.86443(11) 0.0477(6) Uani 1 1 d . . . . .
C22 C 0.8993(3) 0.5499(2) 0.85508(15) 0.0548(9) Uani 1 1 d . . . . .
H22 H 0.9136 0.5930 0.8734 0.066 Uiso 1 1 calc R U . . .
O22 O 0.7398(2) -0.1950(2) 0.64292(13) 0.0832(9) Uani 1 1 d . . . . .
C23 C 0.9828(2) 0.4180(2) 0.90624(12) 0.0483(8) Uani 1 1 d . . . . .
O23 O 0.8059(4) -0.1178(2) 0.59215(12) 0.1127(15) Uani 1 1 d . . . . .
C24 C 0.9371(3) 0.4075(2) 0.95083(14) 0.0575(9) Uani 1 1 d . . . . .
C25 C 0.9902(4) 0.3651(3) 0.99096(15) 0.0737(12) Uani 1 1 d . . . . .
H25 H 0.9629 0.3565 1.0218 0.088 Uiso 1 1 calc R U . . .
C27 C 1.1237(3) 0.3461(3) 0.94321(18) 0.0743(12) Uani 1 1 d . . . . .
H27 H 1.1872 0.3249 0.9415 0.089 Uiso 1 1 calc R U . . .
C26 C 1.0818(4) 0.3353(3) 0.98689(18) 0.0822(15) Uani 1 1 d . . . . .
H26 H 1.1168 0.3065 1.0150 0.099 Uiso 1 1 calc R U . . .
C28 C 1.0744(3) 0.3883(2) 0.90060(15) 0.0584(9) Uani 1 1 d . . . . .
N30 N 0.6311(2) 0.55323(18) 0.76121(14) 0.0605(8) Uani 1 1 d . . . . .
C30 C 0.6737(3) 0.6667(2) 0.71786(18) 0.0639(10) Uani 1 1 d . . . . .
H30A H 0.6652 0.7280 0.7239 0.077 Uiso 1 1 calc R U . . .
H30B H 0.6669 0.6591 0.6812 0.077 Uiso 1 1 calc R U . . .
N31 N 0.5669(2) 0.5362(2) 0.78587(15) 0.0684(9) Uani 1 1 d . . . . .
C31 C 0.6073(3) 0.6381(2) 0.74737(18) 0.0651(10) Uani 1 1 d . . . . .
N32 N 0.5012(2) 0.6128(2) 0.78902(17) 0.0766(11) Uani 1 1 d . . . . .
C32 C 0.5238(3) 0.6766(3) 0.7648(2) 0.0795(13) Uani 1 1 d . . . . .
H32 H 0.4886 0.7353 0.7611 0.095 Uiso 1 1 calc R U . . .
C33 C 0.4191(3) 0.6185(3) 0.8151(3) 0.0951(18) Uani 1 1 d . . . . .
C34 C 0.4175(4) 0.6266(4) 0.8673(3) 0.110(2) Uani 1 1 d . . . . .
C35 C 0.3352(5) 0.6350(4) 0.8915(4) 0.128(3) Uani 1 1 d . . . . .
H35 H 0.3307 0.6403 0.9272 0.153 Uiso 1 1 calc R U . . .
C38 C 0.3470(4) 0.6184(3) 0.7855(4) 0.107(2) Uani 1 1 d . . . . .
C37 C 0.2659(4) 0.6271(4) 0.8129(5) 0.131(3) Uani 1 1 d . . . . .
H37 H 0.2134 0.6272 0.7954 0.158 Uiso 1 1 calc R U . . .
C36 C 0.2646(5) 0.6353(4) 0.8647(5) 0.135(3) Uani 1 1 d . . . . .
H36 H 0.2100 0.6416 0.8819 0.162 Uiso 1 1 calc R U . . .
C98 C 0.7846(2) 0.1401(2) 0.97456(13) 0.0517(8) Uani 1 1 d . . . . .
C97 C 0.7923(3) 0.1705(2) 1.02230(14) 0.0591(9) Uani 1 1 d . . . . .
H97 H 0.7413 0.1875 1.0436 0.071 Uiso 1 1 calc R U . . .
C96 C 0.8722(3) 0.1766(2) 1.03949(13) 0.0603(9) Uani 1 1 d . . . . .
H96 H 0.8754 0.1979 1.0723 0.072 Uiso 1 1 calc R U . . .
C95 C 0.9475(3) 0.1522(2) 1.00974(13) 0.0531(8) Uani 1 1 d . . . . .
H95 H 1.0024 0.1562 1.0224 0.064 Uiso 1 1 calc R U . . .
C94 C 0.9441(2) 0.1214(2) 0.96088(12) 0.0467(7) Uani 1 1 d . . . . .
C93 C 0.8622(2) 0.11661(19) 0.94516(11) 0.0447(7) Uani 1 1 d . . . . .
N92 N 0.85526(19) 0.08461(16) 0.89529(10) 0.0445(6) Uani 1 1 d . . . . .
C92 C 0.8761(2) 0.0016(2) 0.88092(13) 0.0477(7) Uani 1 1 d . . . . .
H92 H 0.9006 -0.0488 0.9012 0.057 Uiso 1 1 calc R U . . .
N91 N 0.82113(19) 0.13970(16) 0.85703(9) 0.0432(6) Uani 1 1 d . . . . .
C91 C 0.8540(2) 0.00673(19) 0.83091(12) 0.0463(7) Uani 1 1 d . . . . .
N90 N 0.82050(19) 0.09165(15) 0.81783(10) 0.0443(6) Uani 1 1 d . . . . .
C90 C 0.8625(3) -0.0564(2) 0.78959(13) 0.0514(8) Uani 1 1 d . . . . .
H90A H 0.9239 -0.0736 0.7756 0.062 Uiso 1 1 calc R U . . .
H90B H 0.8514 -0.1085 0.8033 0.062 Uiso 1 1 calc R U . . .
C88 C 0.3924(4) 0.1902(4) 0.6495(3) 0.1010(19) Uani 1 1 d . . . . .
C87 C 0.3283(4) 0.2154(4) 0.6112(4) 0.124(3) Uani 1 1 d . . . . .
H87 H 0.2687 0.2479 0.6197 0.149 Uiso 1 1 calc R U . . .
C86 C 0.3475(5) 0.1956(4) 0.5632(4) 0.123(3) Uani 1 1 d . . . . .
H86 H 0.3019 0.2129 0.5382 0.148 Uiso 1 1 calc R U . . .
C85 C 0.4339(5) 0.1498(5) 0.5498(3) 0.125(2) Uani 1 1 d . . . . .
H85 H 0.4476 0.1381 0.5151 0.149 Uiso 1 1 calc R U . . .
C84 C 0.5019(4) 0.1204(4) 0.5859(3) 0.1050(19) Uani 1 1 d . . . . .
C83 C 0.4774(3) 0.1418(3) 0.6349(2) 0.0798(13) Uani 1 1 d . . . . .
N82 N 0.5465(2) 0.1113(2) 0.67292(15) 0.0694(9) Uani 1 1 d . . . . .
C82 C 0.5701(3) 0.0362(3) 0.69923(18) 0.0685(11) Uani 1 1 d . . . . .
H82 H 0.5421 -0.0070 0.6988 0.082 Uiso 1 1 calc R U . . .
N81 N 0.6010(2) 0.15747(19) 0.68271(13) 0.0621(8) Uani 1 1 d . . . . .
C81 C 0.6429(3) 0.0365(2) 0.72640(15) 0.0565(9) Uani 1 1 d . . . . .
N80 N 0.6596(2) 0.11079(18) 0.71542(12) 0.0543(7) Uani 1 1 d . . . . .
C80 C 0.7075(3) -0.0252(2) 0.76100(14) 0.0546(8) Uani 1 1 d . . . . .
H80A H 0.7078 -0.0845 0.7550 0.065 Uiso 1 1 calc R U . . .
H80B H 0.6914 -0.0111 0.7967 0.065 Uiso 1 1 calc R U . . .
C78 C 1.1148(3) 0.0444(3) 0.6061(2) 0.0853(14) Uani 1 1 d . . . . .
C77 C 1.1726(4) 0.0602(4) 0.5701(2) 0.104(2) Uani 1 1 d . . . . .
H77 H 1.2348 0.0447 0.5773 0.125 Uiso 1 1 calc R U . . .
C76 C 1.1407(4) 0.0973(4) 0.5250(2) 0.102(2) Uani 1 1 d . . . . .
H76 H 1.1815 0.1071 0.5010 0.122 Uiso 1 1 calc R U . . .
C75 C 1.0512(4) 0.1215(3) 0.5126(2) 0.0936(17) Uani 1 1 d . . . . .
H75 H 1.0314 0.1478 0.4806 0.112 Uiso 1 1 calc R U . . .
C74 C 0.9889(3) 0.1076(3) 0.54698(17) 0.0766(13) Uani 1 1 d . . . . .
C73 C 1.0251(3) 0.0684(3) 0.59255(17) 0.0767(13) Uani 1 1 d . . . . .
N72 N 0.9627(2) 0.0505(2) 0.62879(12) 0.0664(9) Uani 1 1 d . . . . .
C72 C 0.9413(3) -0.0215(2) 0.63498(14) 0.0618(10) Uani 1 1 d . . . . .
H72 H 0.9622 -0.0723 0.6159 0.074 Uiso 1 1 calc R U . . .
N71 N 0.9219(2) 0.10970(19) 0.66278(12) 0.0600(8) Uani 1 1 d . . . . .
C71 C 0.8833(3) -0.0063(2) 0.67445(13) 0.0522(8) Uani 1 1 d . . . . .
N70 N 0.8727(2) 0.07483(18) 0.69014(11) 0.0522(7) Uani 1 1 d . . . . .
C70 C 0.8295(3) -0.0556(2) 0.69927(13) 0.0530(8) Uani 1 1 d . . . . .
H70A H 0.8668 -0.1164 0.7042 0.064 Uiso 1 1 calc R U . . .
H70B H 0.7778 -0.0537 0.6776 0.064 Uiso 1 1 calc R U . . .
C900 C 1.1077(5) 0.9489(6) 0.7962(3) 0.119(2) Uani 1 1 d . . . . .
N900 N 1.0483(4) 0.9988(5) 0.7805(3) 0.142(3) Uani 1 1 d . . . . .
C702 C 0.6679(13) -0.1276(11) 0.9375(6) 0.289(8) Uani 1 1 d D U . . .
H70X H 0.6204 -0.1444 0.9542 0.434 Uiso 1 1 calc R U . . .
H70Y H 0.6478 -0.0653 0.9319 0.434 Uiso 1 1 calc R U . . .
H70W H 0.7216 -0.1445 0.9590 0.434 Uiso 1 1 calc R U . . .
C701 C 0.6877(6) -0.1678(7) 0.8919(5) 0.183(5) Uani 1 1 d D . . . .
H70C H 0.7420 -0.1599 0.8767 0.220 Uiso 1 1 calc R U . . .
H70D H 0.6371 -0.1467 0.8678 0.220 Uiso 1 1 calc R U . . .
N700 N 0.7154(4) -0.3327(4) 0.9091(3) 0.142(2) Uani 1 1 d . . . . .
C602 C 0.5255(14) 0.4229(12) 0.6453(7) 0.155(6) Uani 0.5 1 d D U P . .
H60A H 0.5478 0.3946 0.6782 0.187 Uiso 0.5 1 calc R U P . .
H60B H 0.4601 0.4504 0.6488 0.187 Uiso 0.5 1 calc R U P . .
C601 C 0.5383(15) 0.3600(7) 0.6108(6) 0.160(6) Uani 0.5 1 d D U P . .
H60X H 0.5121 0.3853 0.5783 0.240 Uiso 0.5 1 calc R U P . .
H60Y H 0.5093 0.3186 0.6226 0.240 Uiso 0.5 1 calc R U P . .
H60C H 0.6026 0.3307 0.6066 0.240 Uiso 0.5 1 calc R U P . .
N600 N 0.5786(5) 0.5441(5) 0.6393(3) 0.0664(18) Uani 0.5 1 d . . P . .
C600 C 0.5642(6) 0.4909(9) 0.6379(4) 0.084(3) Uani 0.5 1 d . . P . .
N400 N 0.75226(19) 0.23892(16) 0.74411(11) 0.0466(6) Uani 1 1 d . . . . .
C135 C 1.1688(6) 0.3125(4) 0.8296(3) 0.144(3) Uani 1 1 d . . . . .
H13A H 1.2069 0.3198 0.8018 0.216 Uiso 1 1 calc R U . . .
H13B H 1.1254 0.2865 0.8170 0.216 Uiso 1 1 calc R U . . .
H13C H 1.2059 0.2752 0.8560 0.216 Uiso 1 1 calc R U . . .
C134 C 1.1815(4) 0.4509(4) 0.8582(2) 0.0978(17) Uani 1 1 d . . . . .
H13D H 1.2005 0.4659 0.8250 0.147 Uiso 1 1 calc R U . . .
H13E H 1.2342 0.4175 0.8778 0.147 Uiso 1 1 calc R U . . .
H13F H 1.1500 0.5035 0.8762 0.147 Uiso 1 1 calc R U . . .
C133 C 1.1198(3) 0.3986(3) 0.85146(17) 0.0669(10) Uani 1 1 d . . . . .
H133 H 1.0721 0.4301 0.8268 0.080 Uiso 1 1 calc R U . . .
C132 C 0.7999(5) 0.4701(4) 1.0058(2) 0.115(2) Uani 1 1 d . . . . .
H13G H 0.7345 0.4935 1.0042 0.172 Uiso 1 1 calc R U . . .
H13H H 0.8243 0.5150 1.0162 0.172 Uiso 1 1 calc R U . . .
H13I H 0.8177 0.4223 1.0304 0.172 Uiso 1 1 calc R U . . .
C131 C 0.8364(3) 0.4380(2) 0.95359(17) 0.0690(11) Uani 1 1 d . . . . .
H131 H 0.8135 0.4869 0.9289 0.083 Uiso 1 1 calc R U . . .
C130 C 0.7989(3) 0.3672(3) 0.93801(18) 0.0698(11) Uani 1 1 d . . . . .
H13J H 0.7335 0.3880 0.9406 0.105 Uiso 1 1 calc R U . . .
H13K H 0.8232 0.3170 0.9604 0.105 Uiso 1 1 calc R U . . .
H13L H 0.8161 0.3512 0.9030 0.105 Uiso 1 1 calc R U . . .
C400 C 0.7984(2) 0.2913(2) 0.74590(13) 0.0465(7) Uani 1 1 d . . . . .
C129 C 1.1135(3) 0.0703(3) 0.95584(18) 0.0737(12) Uani 1 1 d . . . . .
H12A H 1.1634 0.0511 0.9321 0.111 Uiso 1 1 calc R U . . .
H12B H 1.1146 0.0230 0.9792 0.111 Uiso 1 1 calc R U . . .
H12C H 1.1192 0.1187 0.9751 0.111 Uiso 1 1 calc R U . . .
C128 C 1.0220(3) 0.1747(3) 0.89194(16) 0.0654(10) Uani 1 1 d . . . . .
H12D H 1.0707 0.1571 0.8673 0.098 Uiso 1 1 calc R U . . .
H12E H 1.0289 0.2214 0.9122 0.098 Uiso 1 1 calc R U . . .
H12F H 0.9644 0.1943 0.8741 0.098 Uiso 1 1 calc R U . . .
C127 C 1.0251(2) 0.0986(2) 0.92659(14) 0.0526(8) Uani 1 1 d . . . . .
H127 H 1.0232 0.0500 0.9050 0.063 Uiso 1 1 calc R U . . .
C126 C 0.6366(3) 0.2263(4) 0.9403(2) 0.0928(16) Uani 1 1 d . . . . .
H12G H 0.5791 0.2239 0.9276 0.139 Uiso 1 1 calc R U . . .
H12H H 0.6660 0.2498 0.9138 0.139 Uiso 1 1 calc R U . . .
H12I H 0.6264 0.2630 0.9699 0.139 Uiso 1 1 calc R U . . .
C125 C 0.6505(3) 0.0939(4) 0.9936(2) 0.0866(14) Uani 1 1 d . . . . .
H12J H 0.5931 0.0932 0.9799 0.130 Uiso 1 1 calc R U . . .
H12K H 0.6402 0.1264 1.0250 0.130 Uiso 1 1 calc R U . . .
H12L H 0.6889 0.0349 1.0007 0.130 Uiso 1 1 calc R U . . .
C124 C 0.6962(3) 0.1360(3) 0.95519(16) 0.0648(10) Uani 1 1 d . . . . .
H124 H 0.7080 0.1005 0.9241 0.078 Uiso 1 1 calc R U . . .
C123 C 0.6542(8) 0.1239(11) 0.5539(6) 0.248(7) Uani 1 1 d . U . . .
H12M H 0.7119 0.0878 0.5408 0.373 Uiso 1 1 calc R U . . .
H12N H 0.6644 0.1563 0.5827 0.373 Uiso 1 1 calc R U . . .
H12O H 0.6217 0.1639 0.5273 0.373 Uiso 1 1 calc R U . . .
C122 C 0.6039(6) 0.0034(8) 0.5308(4) 0.198(5) Uani 1 1 d . U . . .
H12P H 0.6661 -0.0323 0.5253 0.297 Uiso 1 1 calc R U . . .
H12Q H 0.5786 0.0327 0.4990 0.297 Uiso 1 1 calc R U . . .
H12R H 0.5688 -0.0330 0.5423 0.297 Uiso 1 1 calc R U . . .
C121 C 0.6010(5) 0.0692(7) 0.5705(3) 0.146(3) Uani 1 1 d . . . . .
H121 H 0.6311 0.0368 0.6014 0.175 Uiso 1 1 calc R U . . .
C120 C 0.3192(13) 0.1774(9) 0.7328(6) 0.270(9) Uani 1 1 d . . . . .
H12S H 0.3047 0.2072 0.7650 0.405 Uiso 1 1 calc R U . . .
H12T H 0.3533 0.1169 0.7394 0.405 Uiso 1 1 calc R U . . .
H12U H 0.2638 0.1815 0.7148 0.405 Uiso 1 1 calc R U . . .
C119 C 0.3418(10) 0.3095(8) 0.7112(6) 0.240(6) Uani 1 1 d . U . . .
H11A H 0.3434 0.3199 0.7475 0.360 Uiso 1 1 calc R U . . .
H11B H 0.2806 0.3353 0.6985 0.360 Uiso 1 1 calc R U . . .
H11C H 0.3817 0.3352 0.6933 0.360 Uiso 1 1 calc R U . . .
C118 C 0.3717(5) 0.2162(7) 0.7026(6) 0.180(5) Uani 1 1 d . . . . .
H118 H 0.4317 0.1956 0.7195 0.216 Uiso 1 1 calc R U . . .
C116 C 0.4806(6) 0.7088(7) 0.9256(4) 0.165(4) Uani 1 1 d . . . . .
H11D H 0.4567 0.7588 0.9030 0.247 Uiso 1 1 calc R U . . .
H11E H 0.5366 0.7102 0.9409 0.247 Uiso 1 1 calc R U . . .
H11F H 0.4371 0.7099 0.9523 0.247 Uiso 1 1 calc R U . . .
C115 C 0.4978(5) 0.6293(5) 0.8963(3) 0.116(2) Uani 1 1 d . . . . .
H115 H 0.5444 0.6299 0.8707 0.140 Uiso 1 1 calc R U . . .
C114 C 0.3132(6) 0.5418(6) 0.7103(5) 0.186(5) Uani 1 1 d . . . . .
H11G H 0.3287 0.5327 0.6745 0.279 Uiso 1 1 calc R U . . .
H11H H 0.2480 0.5633 0.7139 0.279 Uiso 1 1 calc R U . . .
H11I H 0.3372 0.4874 0.7292 0.279 Uiso 1 1 calc R U . . .
C113 C 0.3130(6) 0.6932(6) 0.7027(4) 0.159(3) Uani 1 1 d . . . . .
H11J H 0.3215 0.6842 0.6663 0.238 Uiso 1 1 calc R U . . .
H11K H 0.3428 0.7338 0.7137 0.238 Uiso 1 1 calc R U . . .
H11L H 0.2488 0.7164 0.7100 0.238 Uiso 1 1 calc R U . . .
C112 C 0.3533(5) 0.6073(5) 0.7312(4) 0.138(3) Uani 1 1 d . . . . .
H112 H 0.4185 0.5864 0.7229 0.165 Uiso 1 1 calc R U . . .
C111 C 0.8419(3) 0.2248(3) 0.55716(19) 0.0767(12) Uani 1 1 d . . . . .
H11M H 0.7771 0.2394 0.5523 0.115 Uiso 1 1 calc R U . . .
H11N H 0.8630 0.2676 0.5396 0.115 Uiso 1 1 calc R U . . .
H11O H 0.8553 0.2241 0.5934 0.115 Uiso 1 1 calc R U . . .
C110 C 0.8673(4) 0.1359(3) 0.47900(18) 0.0971(18) Uani 1 1 d . . . . .
H11P H 0.8028 0.1472 0.4747 0.146 Uiso 1 1 calc R U . . .
H11Q H 0.9000 0.0801 0.4648 0.146 Uiso 1 1 calc R U . . .
H11R H 0.8850 0.1809 0.4614 0.146 Uiso 1 1 calc R U . . .
C109 C 0.8895(4) 0.1353(3) 0.53539(16) 0.0771(13) Uani 1 1 d . . . . .
H109 H 0.8645 0.0936 0.5529 0.092 Uiso 1 1 calc R U . . .
C108 C 1.1896(7) 0.0605(7) 0.6857(3) 0.155(3) Uani 1 1 d . . . . .
H10C H 1.2138 0.0328 0.7181 0.232 Uiso 1 1 calc R U . . .
H10D H 1.1427 0.1151 0.6920 0.232 Uiso 1 1 calc R U . . .
H10E H 1.2377 0.0712 0.6659 0.232 Uiso 1 1 calc R U . . .
C107 C 1.2137(7) -0.0884(6) 0.6493(3) 0.178(5) Uani 1 1 d . . . . .
H10F H 1.2253 -0.1195 0.6819 0.267 Uiso 1 1 calc R U . . .
H10G H 1.2704 -0.0867 0.6348 0.267 Uiso 1 1 calc R U . . .
H10H H 1.1853 -0.1178 0.6262 0.267 Uiso 1 1 calc R U . . .
C106 C 1.1512(4) 0.0036(4) 0.6573(2) 0.1036(19) Uani 1 1 d . . . . .
H106 H 1.0989 -0.0010 0.6772 0.124 Uiso 1 1 calc R U . . .
C105 C 1.0429(4) 0.2980(4) 0.6033(2) 0.111(2) Uani 1 1 d . . . . .
H10I H 1.0779 0.2984 0.6338 0.167 Uiso 1 1 calc R U . . .
H10J H 1.0760 0.2500 0.5821 0.167 Uiso 1 1 calc R U . . .
H10K H 0.9854 0.2914 0.6129 0.167 Uiso 1 1 calc R U . . .
C104 C 1.0267(2) 0.3814(3) 0.57412(17) 0.0646(10) Uani 1 1 d . . . . .
H104 H 1.0040 0.4290 0.5986 0.078 Uiso 1 1 calc R U . . .
C103 C 1.1141(3) 0.3869(4) 0.5530(2) 0.0889(16) Uani 1 1 d . . . . .
H10L H 1.1542 0.3887 0.5809 0.133 Uiso 1 1 calc R U . . .
H10M H 1.1023 0.4391 0.5320 0.133 Uiso 1 1 calc R U . . .
H10N H 1.1424 0.3366 0.5324 0.133 Uiso 1 1 calc R U . . .
C102 C 0.6392(4) 0.4583(5) 0.4954(4) 0.153(3) Uani 1 1 d . . . . .
H10O H 0.5787 0.4860 0.5083 0.230 Uiso 1 1 calc R U . . .
H10P H 0.6592 0.3974 0.5051 0.230 Uiso 1 1 calc R U . . .
H10Q H 0.6387 0.4641 0.4584 0.230 Uiso 1 1 calc R U . . .
C101 C 0.6794(4) 0.5945(4) 0.4971(3) 0.111(2) Uani 1 1 d . . . . .
H10R H 0.6165 0.6257 0.5042 0.166 Uiso 1 1 calc R U . . .
H10S H 0.6895 0.5943 0.4605 0.166 Uiso 1 1 calc R U . . .
H10T H 0.7176 0.6227 0.5138 0.166 Uiso 1 1 calc R U . . .
N100 N 0.7466(2) 0.37127(16) 0.74239(11) 0.0500(7) Uani 1 1 d . . . . .
C100 C 0.7028(3) 0.5010(4) 0.5174(2) 0.0873(15) Uani 1 1 d . . . . .
H100 H 0.6945 0.5029 0.5549 0.105 Uiso 1 1 calc R U . . .
C700 C 0.7034(5) -0.2616(5) 0.9076(4) 0.127(3) Uani 1 1 d . . . . .
C901 C 1.1876(9) 0.8745(7) 0.8109(4) 0.174(4) Uani 1 1 d D . . . .
H90C H 1.1689 0.8317 0.8308 0.208 Uiso 1 1 calc R U . . .
H90D H 1.2193 0.8465 0.7803 0.208 Uiso 1 1 calc R U . . .
C902 C 1.2438(7) 0.9058(10) 0.8398(5) 0.217(6) Uani 1 1 d D . . . .
H90E H 1.3037 0.8632 0.8413 0.325 Uiso 1 1 calc R U . . .
H90F H 1.2198 0.9170 0.8741 0.325 Uiso 1 1 calc R U . . .
H90G H 1.2473 0.9592 0.8243 0.325 Uiso 1 1 calc R U . . .
N200 N 0.6684(3) 0.3697(3) 0.7258(3) 0.0500(15) Uani 0.610(9) 1 d . . P A 1
N300 N 0.6668(3) 0.2918(3) 0.7271(3) 0.0489(15) Uani 0.610(9) 1 d . . P A 1
C420 C 0.9573(5) 0.2804(4) 0.7280(3) 0.066(2) Uani 0.610(9) 1 d . . P A 1
H42A H 1.0194 0.2547 0.7396 0.099 Uiso 0.610(9) 1 calc R U P A 1
H42B H 0.9423 0.3430 0.7263 0.099 Uiso 0.610(9) 1 calc R U P A 1
H42C H 0.9506 0.2591 0.6944 0.099 Uiso 0.610(9) 1 calc R U P A 1
C410 C 0.8948(4) 0.2563(3) 0.7650(2) 0.0457(16) Uani 0.610(9) 1 d . . P A 1
H41A H 0.8994 0.2801 0.7986 0.055 Uiso 0.610(9) 1 calc R U P A 1
H41B H 0.9127 0.1931 0.7687 0.055 Uiso 0.610(9) 1 calc R U P A 1
N201 N 0.6611(6) 0.3626(5) 0.7625(5) 0.066(3) Uani 0.390(9) 1 d . . P A 2
N301 N 0.6739(6) 0.2796(5) 0.7629(5) 0.061(3) Uani 0.390(9) 1 d . . P A 2
C440 C 0.9600(10) 0.2258(7) 0.7619(5) 0.070(4) Uani 0.390(9) 1 d . . P A 2
H44A H 1.0205 0.2142 0.7483 0.105 Uiso 0.390(9) 1 calc R U P A 2
H44B H 0.9478 0.1715 0.7672 0.105 Uiso 0.390(9) 1 calc R U P A 2
H44C H 0.9555 0.2552 0.7942 0.105 Uiso 0.390(9) 1 calc R U P A 2
C430 C 0.8930(7) 0.2818(6) 0.7250(4) 0.055(3) Uani 0.390(9) 1 d . . P A 2
H43A H 0.9007 0.2552 0.6913 0.066 Uiso 0.390(9) 1 calc R U P A 2
H43B H 0.9013 0.3388 0.7216 0.066 Uiso 0.390(9) 1 calc R U P A 2
Cl3 Cl 0.4640(2) 0.90502(16) 0.77617(16) 0.0696(7) Uani 0.5 1 d . . P B 3
O30 O 0.4260(5) 0.9936(4) 0.7664(4) 0.102(2) Uani 0.5 1 d . . P B 3
O31 O 0.4026(5) 0.8641(4) 0.7568(3) 0.093(2) Uani 0.5 1 d . . P B 3
O32 O 0.5439(7) 0.8715(4) 0.7519(3) 0.084(2) Uani 0.5 1 d . . P B 3
O33 O 0.4627(11) 0.8874(11) 0.8274(6) 0.164(8) Uani 0.5 1 d . . P B 3
Cl4 Cl 0.5171(3) 0.88603(19) 0.79887(14) 0.0943(8) Uani 0.5 1 d . . P C 4
O40 O 0.4816(9) 0.8482(8) 0.8367(5) 0.104(4) Uani 0.5 1 d . . P C 4
O42 O 0.6024(10) 0.8352(9) 0.7876(8) 0.211(9) Uani 0.5 1 d . . P C 4
O41 O 0.5203(7) 0.9653(5) 0.8141(4) 0.124(3) Uani 0.5 1 d . . P C 4
O44 O 0.4552(15) 0.9003(12) 0.7493(6) 0.166(7) Uani 0.5 1 d . U P C 4


_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 N100 1.944(3) . ?
Cu1 N10 2.045(3) . ?
Cu1 N30 2.047(3) . ?
Cu1 N20 2.068(3) . ?
Cu1 N1 2.114(3) . ?
N1 C20 1.470(5) . ?
N1 C10 1.478(5) . ?
N1 C30 1.499(5) . ?
Cl1 O12 1.418(3) . ?
Cl1 O13 1.428(3) . ?
Cl1 O11 1.434(3) . ?
Cl1 O10 1.483(4) . ?
Cl2 O23 1.398(3) . ?
Cl2 O21 1.402(4) . ?
Cl2 O22 1.426(3) . ?
Cl2 O20 1.430(5) . ?
N2 C90 1.471(5) . ?
N2 C80 1.493(5) . ?
N2 C70 1.499(4) . ?
N2 Cu2 2.104(3) . ?
Cu2 N400 1.936(2) . ?
Cu2 N90 2.004(3) . ?
Cu2 N80 2.051(3) . ?
Cu2 N70 2.075(3) . ?
N10 N11 1.314(4) . ?
N10 C11 1.366(4) . ?
C10 C11 1.486(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
N11 N12 1.347(4) . ?
C11 C12 1.357(6) . ?
N12 C12 1.361(5) . ?
N12 C13 1.436(5) . ?
C12 H12 0.9500 . ?
C13 C18 1.390(6) . ?
C13 C14 1.402(5) . ?
C15 C16 1.372(7) . ?
C15 C14 1.387(6) . ?
C15 H15 0.9500 . ?
C14 C104 1.496(6) . ?
C16 C17 1.369(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.408(8) . ?
C17 H17 0.9500 . ?
C18 C100 1.507(7) . ?
N20 N21 1.313(4) . ?
N20 C21 1.372(4) . ?
C20 C21 1.515(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C150 C115 1.510(13) . ?
C150 H15A 0.9800 . ?
C150 H15B 0.9800 . ?
C150 H15C 0.9800 . ?
N21 N22 1.342(4) . ?
C21 C22 1.344(5) . ?
N22 C22 1.359(4) . ?
N22 C23 1.445(4) . ?
C22 H22 0.9500 . ?
C23 C28 1.378(5) . ?
C23 C24 1.417(5) . ?
C24 C25 1.384(6) . ?
C24 C131 1.507(6) . ?
C25 C26 1.373(7) . ?
C25 H25 0.9500 . ?
C27 C26 1.367(7) . ?
C27 C28 1.408(6) . ?
C27 H27 0.9500 . ?
C26 H26 0.9500 . ?
C28 C133 1.515(6) . ?
N30 N31 1.304(5) . ?
N30 C31 1.367(5) . ?
C30 C31 1.492(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
N31 N32 1.354(5) . ?
C31 C32 1.349(6) . ?
N32 C32 1.362(6) . ?
N32 C33 1.442(7) . ?
C32 H32 0.9500 . ?
C33 C38 1.382(9) . ?
C33 C34 1.387(10) . ?
C34 C35 1.415(8) . ?
C34 C115 1.496(10) . ?
C35 C36 1.320(12) . ?
C35 H35 0.9500 . ?
C38 C37 1.436(11) . ?
C38 C112 1.450(12) . ?
C37 C36 1.377(12) . ?
C37 H37 0.9500 . ?
C36 H36 0.9500 . ?
C98 C97 1.387(5) . ?
C98 C93 1.398(5) . ?
C98 C124 1.508(6) . ?
C97 C96 1.374(6) . ?
C97 H97 0.9500 . ?
C96 C95 1.376(6) . ?
C96 H96 0.9500 . ?
C95 C94 1.404(5) . ?
C95 H95 0.9500 . ?
C94 C93 1.385(5) . ?
C94 C127 1.515(5) . ?
C93 N92 1.446(4) . ?
N92 N91 1.338(4) . ?
N92 C92 1.360(4) . ?
C92 C91 1.363(5) . ?
C92 H92 0.9500 . ?
N91 N90 1.317(4) . ?
C91 N90 1.364(4) . ?
C91 C90 1.498(4) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C88 C83 1.380(7) . ?
C88 C87 1.393(10) . ?
C88 C118 1.481(14) . ?
C87 C86 1.325(11) . ?
C87 H87 0.9500 . ?
C86 C85 1.379(11) . ?
C86 H86 0.9500 . ?
C85 C84 1.397(8) . ?
C85 H85 0.9500 . ?
C84 C83 1.371(8) . ?
C84 C121 1.575(9) . ?
C83 N82 1.444(6) . ?
N82 N81 1.347(5) . ?
N82 C82 1.350(5) . ?
C82 C81 1.357(6) . ?
C82 H82 0.9500 . ?
N81 N80 1.309(4) . ?
C81 N80 1.356(4) . ?
C81 C80 1.487(5) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C78 C73 1.387(7) . ?
C78 C77 1.394(7) . ?
C78 C106 1.528(8) . ?
C77 C76 1.351(8) . ?
C77 H77 0.9500 . ?
C76 C75 1.377(8) . ?
C76 H76 0.9500 . ?
C75 C74 1.405(7) . ?
C75 H75 0.9500 . ?
C74 C73 1.390(7) . ?
C74 C109 1.517(7) . ?
C73 N72 1.465(5) . ?
N72 C72 1.339(5) . ?
N72 N71 1.342(4) . ?
C72 C71 1.359(5) . ?
C72 H72 0.9500 . ?
N71 N70 1.312(4) . ?
C71 N70 1.364(4) . ?
C71 C70 1.493(5) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C900 N900 1.105(9) . ?
C900 C901 1.494(14) . ?
C702 C701 1.372(13) . ?
C702 H70X 0.9800 . ?
C702 H70Y 0.9800 . ?
C702 H70W 0.9800 . ?
C701 C700 1.532(13) . ?
C701 H70C 0.9900 . ?
C701 H70D 0.9900 . ?
N700 C700 1.124(9) . ?
C602 C601 1.359(15) . ?
C602 C600 1.45(2) . ?
C602 H60A 0.9900 . ?
C602 H60B 0.9900 . ?
C601 H60X 0.9800 . ?
C601 H60Y 0.9800 . ?
C601 H60C 0.9800 . ?
N600 C600 0.974(13) . ?
N400 C400 1.296(4) . ?
N400 N301 1.305(9) . ?
N400 N300 1.419(6) . ?
C135 C133 1.504(8) . ?
C135 H13A 0.9800 . ?
C135 H13B 0.9800 . ?
C135 H13C 0.9800 . ?
C134 C133 1.506(6) . ?
C134 H13D 0.9800 . ?
C134 H13E 0.9800 . ?
C134 H13F 0.9800 . ?
C133 H133 1.0000 . ?
C132 C131 1.531(6) . ?
C132 H13G 0.9800 . ?
C132 H13H 0.9800 . ?
C132 H13I 0.9800 . ?
C131 C130 1.529(6) . ?
C131 H131 1.0000 . ?
C130 H13J 0.9800 . ?
C130 H13K 0.9800 . ?
C130 H13L 0.9800 . ?
C400 N100 1.309(4) . ?
C400 C410 1.526(8) . ?
C400 C430 1.550(12) . ?
C129 C127 1.527(6) . ?
C129 H12A 0.9800 . ?
C129 H12B 0.9800 . ?
C129 H12C 0.9800 . ?
C128 C127 1.525(5) . ?
C128 H12D 0.9800 . ?
C128 H12E 0.9800 . ?
C128 H12F 0.9800 . ?
C127 H127 1.0000 . ?
C126 C124 1.526(7) . ?
C126 H12G 0.9800 . ?
C126 H12H 0.9800 . ?
C126 H12I 0.9800 . ?
C125 C124 1.524(6) . ?
C125 H12J 0.9800 . ?
C125 H12K 0.9800 . ?
C125 H12L 0.9800 . ?
C124 H124 1.0000 . ?
C123 C121 1.475(15) . ?
C123 H12M 0.9800 . ?
C123 H12N 0.9800 . ?
C123 H12O 0.9800 . ?
C122 C121 1.513(13) . ?
C122 H12P 0.9800 . ?
C122 H12Q 0.9800 . ?
C122 H12R 0.9800 . ?
C121 H121 1.0000 . ?
C120 C118 1.431(16) . ?
C120 H12S 0.9800 . ?
C120 H12T 0.9800 . ?
C120 H12U 0.9800 . ?
C119 C118 1.476(13) . ?
C119 H11A 0.9800 . ?
C119 H11B 0.9800 . ?
C119 H11C 0.9800 . ?
C118 H118 1.0000 . ?
C116 C115 1.481(11) . ?
C116 H11D 0.9800 . ?
C116 H11E 0.9800 . ?
C116 H11F 0.9800 . ?
C115 H115 1.0000 . ?
C114 C112 1.525(10) . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C113 C112 1.535(11) . ?
C113 H11J 0.9800 . ?
C113 H11K 0.9800 . ?
C113 H11L 0.9800 . ?
C112 H112 1.0000 . ?
C111 C109 1.544(6) . ?
C111 H11M 0.9800 . ?
C111 H11N 0.9800 . ?
C111 H11O 0.9800 . ?
C110 C109 1.531(7) . ?
C110 H11P 0.9800 . ?
C110 H11Q 0.9800 . ?
C110 H11R 0.9800 . ?
C109 H109 1.0000 . ?
C108 C106 1.485(11) . ?
C108 H10C 0.9800 . ?
C108 H10D 0.9800 . ?
C108 H10E 0.9800 . ?
C107 C106 1.537(10) . ?
C107 H10F 0.9800 . ?
C107 H10G 0.9800 . ?
C107 H10H 0.9800 . ?
C106 H106 1.0000 . ?
C105 C104 1.510(6) . ?
C105 H10I 0.9800 . ?
C105 H10J 0.9800 . ?
C105 H10K 0.9800 . ?
C104 C103 1.515(6) . ?
C104 H104 1.0000 . ?
C103 H10L 0.9800 . ?
C103 H10M 0.9800 . ?
C103 H10N 0.9800 . ?
C102 C100 1.519(8) . ?
C102 H10O 0.9800 . ?
C102 H10P 0.9800 . ?
C102 H10Q 0.9800 . ?
C101 C100 1.549(8) . ?
C101 H10R 0.9800 . ?
C101 H10S 0.9800 . ?
C101 H10T 0.9800 . ?
N100 N200 1.317(6) . ?
N100 N201 1.497(11) . ?
C100 H100 1.0000 . ?
C901 C902 1.394(12) . ?
C901 H90C 0.9900 . ?
C901 H90D 0.9900 . ?
C902 H90E 0.9800 . ?
C902 H90F 0.9800 . ?
C902 H90G 0.9800 . ?
N200 N300 1.290(6) . ?
C420 C410 1.522(10) . ?
C420 H42A 0.9800 . ?
C420 H42B 0.9800 . ?
C420 H42C 0.9800 . ?
C410 H41A 0.9900 . ?
C410 H41B 0.9900 . ?
N201 N301 1.314(12) . ?
C440 C430 1.504(17) . ?
C440 H44A 0.9800 . ?
C440 H44B 0.9800 . ?
C440 H44C 0.9800 . ?
C430 H43A 0.9900 . ?
C430 H43B 0.9900 . ?
Cl3 O32 1.366(10) . ?
Cl3 O33 1.381(15) . ?
Cl3 O30 1.407(7) . ?
Cl3 O31 1.446(8) . ?
Cl4 O42 1.372(13) . ?
Cl4 O40 1.379(14) . ?
Cl4 O41 1.389(8) . ?
Cl4 O44 1.604(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N100 Cu1 N10 99.67(12) . . ?
N100 Cu1 N30 98.07(12) . . ?
N10 Cu1 N30 124.13(13) . . ?
N100 Cu1 N20 103.48(11) . . ?
N10 Cu1 N20 117.34(12) . . ?
N30 Cu1 N20 109.03(13) . . ?
N100 Cu1 N1 176.43(12) . . ?
N10 Cu1 N1 80.01(12) . . ?
N30 Cu1 N1 79.30(11) . . ?
N20 Cu1 N1 79.74(11) . . ?
C20 N1 C10 110.8(3) . . ?
C20 N1 C30 111.0(3) . . ?
C10 N1 C30 110.0(3) . . ?
C20 N1 Cu1 110.0(2) . . ?
C10 N1 Cu1 108.9(2) . . ?
C30 N1 Cu1 105.9(2) . . ?
O12 Cl1 O13 110.67(18) . . ?
O12 Cl1 O11 111.0(2) . . ?
O13 Cl1 O11 110.46(17) . . ?
O12 Cl1 O10 107.6(2) . . ?
O13 Cl1 O10 108.1(2) . . ?
O11 Cl1 O10 108.96(19) . . ?
O23 Cl2 O21 111.6(2) . . ?
O23 Cl2 O22 109.0(2) . . ?
O21 Cl2 O22 115.5(3) . . ?
O23 Cl2 O20 111.9(3) . . ?
O21 Cl2 O20 102.0(3) . . ?
O22 Cl2 O20 106.5(2) . . ?
C90 N2 C80 111.4(3) . . ?
C90 N2 C70 110.8(3) . . ?
C80 N2 C70 110.1(3) . . ?
C90 N2 Cu2 108.98(19) . . ?
C80 N2 Cu2 105.5(2) . . ?
C70 N2 Cu2 109.89(19) . . ?
N400 Cu2 N90 99.07(11) . . ?
N400 Cu2 N80 99.06(12) . . ?
N90 Cu2 N80 128.69(12) . . ?
N400 Cu2 N70 102.36(11) . . ?
N90 Cu2 N70 116.44(12) . . ?
N80 Cu2 N70 105.74(12) . . ?
N400 Cu2 N2 177.19(12) . . ?
N90 Cu2 N2 81.16(10) . . ?
N80 Cu2 N2 78.71(11) . . ?
N70 Cu2 N2 79.97(11) . . ?
N11 N10 C11 110.6(3) . . ?
N11 N10 Cu1 135.1(2) . . ?
C11 N10 Cu1 114.1(3) . . ?
N1 C10 C11 108.1(3) . . ?
N1 C10 H10A 110.1 . . ?
C11 C10 H10A 110.1 . . ?
N1 C10 H10B 110.1 . . ?
C11 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
N10 N11 N12 105.7(3) . . ?
C12 C11 N10 107.4(3) . . ?
C12 C11 C10 135.2(3) . . ?
N10 C11 C10 117.3(3) . . ?
N11 N12 C12 111.2(3) . . ?
N11 N12 C13 120.9(3) . . ?
C12 N12 C13 127.5(3) . . ?
C11 C12 N12 105.2(3) . . ?
C11 C12 H12 127.4 . . ?
N12 C12 H12 127.4 . . ?
C18 C13 C14 123.7(4) . . ?
C18 C13 N12 118.6(3) . . ?
C14 C13 N12 117.7(3) . . ?
C16 C15 C14 121.3(5) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C14 C13 117.1(4) . . ?
C15 C14 C104 120.8(4) . . ?
C13 C14 C104 122.1(4) . . ?
C17 C16 C15 120.1(5) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 122.1(5) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C13 C18 C17 115.6(4) . . ?
C13 C18 C100 122.1(5) . . ?
C17 C18 C100 122.2(4) . . ?
N21 N20 C21 109.9(3) . . ?
N21 N20 Cu1 135.8(2) . . ?
C21 N20 Cu1 114.0(2) . . ?
N1 C20 C21 108.9(3) . . ?
N1 C20 H20A 109.9 . . ?
C21 C20 H20A 109.9 . . ?
N1 C20 H20B 109.9 . . ?
C21 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
C115 C150 H15A 109.5 . . ?
C115 C150 H15B 109.5 . . ?
H15A C150 H15B 109.5 . . ?
C115 C150 H15C 109.5 . . ?
H15A C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?
N20 N21 N22 105.6(2) . . ?
C22 C21 N20 108.0(3) . . ?
C22 C21 C20 134.4(3) . . ?
N20 C21 C20 117.3(3) . . ?
N21 N22 C22 111.6(3) . . ?
N21 N22 C23 120.4(2) . . ?
C22 N22 C23 127.8(3) . . ?
C21 C22 N22 104.9(3) . . ?
C21 C22 H22 127.6 . . ?
N22 C22 H22 127.6 . . ?
C28 C23 C24 124.5(3) . . ?
C28 C23 N22 118.7(3) . . ?
C24 C23 N22 116.8(3) . . ?
C25 C24 C23 116.2(4) . . ?
C25 C24 C131 122.1(4) . . ?
C23 C24 C131 121.7(4) . . ?
C26 C25 C24 121.0(4) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C26 C27 C28 121.1(4) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C27 C26 C25 121.3(4) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C23 C28 C27 115.9(4) . . ?
C23 C28 C133 122.4(3) . . ?
C27 C28 C133 121.7(4) . . ?
N31 N30 C31 111.4(3) . . ?
N31 N30 Cu1 135.7(2) . . ?
C31 N30 Cu1 112.9(3) . . ?
C31 C30 N1 106.2(3) . . ?
C31 C30 H30A 110.5 . . ?
N1 C30 H30A 110.5 . . ?
C31 C30 H30B 110.5 . . ?
N1 C30 H30B 110.5 . . ?
H30A C30 H30B 108.7 . . ?
N30 N31 N32 104.7(3) . . ?
C32 C31 N30 107.5(4) . . ?
C32 C31 C30 135.2(4) . . ?
N30 C31 C30 117.4(3) . . ?
N31 N32 C32 111.7(4) . . ?
N31 N32 C33 120.1(4) . . ?
C32 N32 C33 128.2(4) . . ?
C31 C32 N32 104.7(4) . . ?
C31 C32 H32 127.7 . . ?
N32 C32 H32 127.7 . . ?
C38 C33 C34 125.2(6) . . ?
C38 C33 N32 116.7(7) . . ?
C34 C33 N32 118.0(5) . . ?
C33 C34 C35 116.6(7) . . ?
C33 C34 C115 121.8(5) . . ?
C35 C34 C115 121.6(8) . . ?
C36 C35 C34 120.2(9) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C33 C38 C37 114.9(8) . . ?
C33 C38 C112 122.8(6) . . ?
C37 C38 C112 122.3(7) . . ?
C36 C37 C38 119.8(7) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C35 C36 C37 123.3(8) . . ?
C35 C36 H36 118.3 . . ?
C37 C36 H36 118.3 . . ?
C97 C98 C93 116.2(3) . . ?
C97 C98 C124 121.3(3) . . ?
C93 C98 C124 122.4(3) . . ?
C96 C97 C98 121.5(3) . . ?
C96 C97 H97 119.3 . . ?
C98 C97 H97 119.3 . . ?
C97 C96 C95 120.8(3) . . ?
C97 C96 H96 119.6 . . ?
C95 C96 H96 119.6 . . ?
C96 C95 C94 120.6(3) . . ?
C96 C95 H95 119.7 . . ?
C94 C95 H95 119.7 . . ?
C93 C94 C95 116.5(3) . . ?
C93 C94 C127 122.1(3) . . ?
C95 C94 C127 121.3(3) . . ?
C94 C93 C98 124.4(3) . . ?
C94 C93 N92 118.7(3) . . ?
C98 C93 N92 116.9(3) . . ?
N91 N92 C92 112.0(3) . . ?
N91 N92 C93 119.9(2) . . ?
C92 N92 C93 128.1(3) . . ?
N92 C92 C91 104.6(3) . . ?
N92 C92 H92 127.7 . . ?
C91 C92 H92 127.7 . . ?
N90 N91 N92 105.4(2) . . ?
C92 C91 N90 107.4(3) . . ?
C92 C91 C90 135.4(3) . . ?
N90 C91 C90 117.1(3) . . ?
N91 N90 C91 110.6(3) . . ?
N91 N90 Cu2 134.5(2) . . ?
C91 N90 Cu2 114.8(2) . . ?
N2 C90 C91 109.3(3) . . ?
N2 C90 H90A 109.8 . . ?
C91 C90 H90A 109.8 . . ?
N2 C90 H90B 109.8 . . ?
C91 C90 H90B 109.8 . . ?
H90A C90 H90B 108.3 . . ?
C83 C88 C87 116.2(7) . . ?
C83 C88 C118 121.7(6) . . ?
C87 C88 C118 122.1(6) . . ?
C86 C87 C88 122.3(6) . . ?
C86 C87 H87 118.8 . . ?
C88 C87 H87 118.8 . . ?
C87 C86 C85 119.9(6) . . ?
C87 C86 H86 120.0 . . ?
C85 C86 H86 120.0 . . ?
C86 C85 C84 121.5(8) . . ?
C86 C85 H85 119.3 . . ?
C84 C85 H85 119.3 . . ?
C83 C84 C85 115.7(6) . . ?
C83 C84 C121 122.7(5) . . ?
C85 C84 C121 121.6(7) . . ?
C84 C83 C88 124.3(5) . . ?
C84 C83 N82 116.6(4) . . ?
C88 C83 N82 119.1(6) . . ?
N81 N82 C82 112.1(3) . . ?
N81 N82 C83 119.5(3) . . ?
C82 N82 C83 128.3(4) . . ?
N82 C82 C81 104.3(3) . . ?
N82 C82 H82 127.9 . . ?
C81 C82 H82 127.9 . . ?
N80 N81 N82 105.1(3) . . ?
N80 C81 C82 107.9(3) . . ?
N80 C81 C80 116.5(3) . . ?
C82 C81 C80 135.5(3) . . ?
N81 N80 C81 110.7(3) . . ?
N81 N80 Cu2 135.4(2) . . ?
C81 N80 Cu2 113.3(3) . . ?
C81 C80 N2 106.1(3) . . ?
C81 C80 H80A 110.5 . . ?
N2 C80 H80A 110.5 . . ?
C81 C80 H80B 110.5 . . ?
N2 C80 H80B 110.5 . . ?
H80A C80 H80B 108.7 . . ?
C73 C78 C77 116.3(5) . . ?
C73 C78 C106 123.7(4) . . ?
C77 C78 C106 120.0(5) . . ?
C76 C77 C78 120.4(6) . . ?
C76 C77 H77 119.8 . . ?
C78 C77 H77 119.8 . . ?
C77 C76 C75 122.3(5) . . ?
C77 C76 H76 118.9 . . ?
C75 C76 H76 118.9 . . ?
C76 C75 C74 120.6(5) . . ?
C76 C75 H75 119.7 . . ?
C74 C75 H75 119.7 . . ?
C73 C74 C75 115.0(5) . . ?
C73 C74 C109 122.8(4) . . ?
C75 C74 C109 122.3(4) . . ?
C78 C73 C74 125.5(4) . . ?
C78 C73 N72 117.8(4) . . ?
C74 C73 N72 116.7(4) . . ?
C72 N72 N71 111.9(3) . . ?
C72 N72 C73 128.5(3) . . ?
N71 N72 C73 119.6(3) . . ?
N72 C72 C71 105.3(3) . . ?
N72 C72 H72 127.4 . . ?
C71 C72 H72 127.4 . . ?
N70 N71 N72 105.4(3) . . ?
C72 C71 N70 107.0(3) . . ?
C72 C71 C70 134.1(3) . . ?
N70 C71 C70 118.8(3) . . ?
N71 N70 C71 110.4(3) . . ?
N71 N70 Cu2 135.9(2) . . ?
C71 N70 Cu2 113.5(2) . . ?
C71 C70 N2 109.0(3) . . ?
C71 C70 H70A 109.9 . . ?
N2 C70 H70A 109.9 . . ?
C71 C70 H70B 109.9 . . ?
N2 C70 H70B 109.9 . . ?
H70A C70 H70B 108.3 . . ?
N900 C900 C901 171.8(10) . . ?
C701 C702 H70X 109.5 . . ?
C701 C702 H70Y 109.5 . . ?
H70X C702 H70Y 109.5 . . ?
C701 C702 H70W 109.5 . . ?
H70X C702 H70W 109.5 . . ?
H70Y C702 H70W 109.5 . . ?
C702 C701 C700 101.6(13) . . ?
C702 C701 H70C 111.5 . . ?
C700 C701 H70C 111.5 . . ?
C702 C701 H70D 111.5 . . ?
C700 C701 H70D 111.5 . . ?
H70C C701 H70D 109.3 . . ?
C601 C602 C600 120.7(17) . . ?
C601 C602 H60A 107.2 . . ?
C600 C602 H60A 107.1 . . ?
C601 C602 H60B 107.1 . . ?
C600 C602 H60B 107.2 . . ?
H60A C602 H60B 106.8 . . ?
C602 C601 H60X 109.5 . . ?
C602 C601 H60Y 109.5 . . ?
H60X C601 H60Y 109.5 . . ?
C602 C601 H60C 109.5 . . ?
H60X C601 H60C 109.5 . . ?
H60Y C601 H60C 109.5 . . ?
N600 C600 C602 165.1(14) . . ?
C400 N400 N301 106.3(4) . . ?
C400 N400 N300 103.5(3) . . ?
C400 N400 Cu2 136.7(2) . . ?
N301 N400 Cu2 111.9(4) . . ?
N300 N400 Cu2 118.5(2) . . ?
C133 C135 H13A 109.5 . . ?
C133 C135 H13B 109.5 . . ?
H13A C135 H13B 109.5 . . ?
C133 C135 H13C 109.5 . . ?
H13A C135 H13C 109.5 . . ?
H13B C135 H13C 109.5 . . ?
C133 C134 H13D 109.5 . . ?
C133 C134 H13E 109.5 . . ?
H13D C134 H13E 109.5 . . ?
C133 C134 H13F 109.5 . . ?
H13D C134 H13F 109.5 . . ?
H13E C134 H13F 109.5 . . ?
C135 C133 C134 111.1(5) . . ?
C135 C133 C28 110.8(4) . . ?
C134 C133 C28 111.6(4) . . ?
C135 C133 H133 107.7 . . ?
C134 C133 H133 107.7 . . ?
C28 C133 H133 107.7 . . ?
C131 C132 H13G 109.5 . . ?
C131 C132 H13H 109.5 . . ?
H13G C132 H13H 109.5 . . ?
C131 C132 H13I 109.5 . . ?
H13G C132 H13I 109.5 . . ?
H13H C132 H13I 109.5 . . ?
C24 C131 C130 110.8(3) . . ?
C24 C131 C132 113.7(5) . . ?
C130 C131 C132 109.1(4) . . ?
C24 C131 H131 107.7 . . ?
C130 C131 H131 107.7 . . ?
C132 C131 H131 107.7 . . ?
C131 C130 H13J 109.5 . . ?
C131 C130 H13K 109.5 . . ?
H13J C130 H13K 109.5 . . ?
C131 C130 H13L 109.5 . . ?
H13J C130 H13L 109.5 . . ?
H13K C130 H13L 109.5 . . ?
N400 C400 N100 111.3(3) . . ?
N400 C400 C410 118.0(3) . . ?
N100 C400 C410 128.5(3) . . ?
N400 C400 C430 130.0(4) . . ?
N100 C400 C430 110.7(4) . . ?
C127 C129 H12A 109.5 . . ?
C127 C129 H12B 109.5 . . ?
H12A C129 H12B 109.5 . . ?
C127 C129 H12C 109.5 . . ?
H12A C129 H12C 109.5 . . ?
H12B C129 H12C 109.5 . . ?
C127 C128 H12D 109.5 . . ?
C127 C128 H12E 109.5 . . ?
H12D C128 H12E 109.5 . . ?
C127 C128 H12F 109.5 . . ?
H12D C128 H12F 109.5 . . ?
H12E C128 H12F 109.5 . . ?
C94 C127 C128 110.2(3) . . ?
C94 C127 C129 112.8(3) . . ?
C128 C127 C129 109.3(3) . . ?
C94 C127 H127 108.1 . . ?
C128 C127 H127 108.1 . . ?
C129 C127 H127 108.1 . . ?
C124 C126 H12G 109.5 . . ?
C124 C126 H12H 109.5 . . ?
H12G C126 H12H 109.5 . . ?
C124 C126 H12I 109.5 . . ?
H12G C126 H12I 109.5 . . ?
H12H C126 H12I 109.5 . . ?
C124 C125 H12J 109.5 . . ?
C124 C125 H12K 109.5 . . ?
H12J C125 H12K 109.5 . . ?
C124 C125 H12L 109.5 . . ?
H12J C125 H12L 109.5 . . ?
H12K C125 H12L 109.5 . . ?
C98 C124 C125 111.9(4) . . ?
C98 C124 C126 109.2(4) . . ?
C125 C124 C126 111.6(4) . . ?
C98 C124 H124 108.0 . . ?
C125 C124 H124 108.0 . . ?
C126 C124 H124 108.0 . . ?
C121 C123 H12M 109.5 . . ?
C121 C123 H12N 109.5 . . ?
H12M C123 H12N 109.5 . . ?
C121 C123 H12O 109.5 . . ?
H12M C123 H12O 109.5 . . ?
H12N C123 H12O 109.5 . . ?
C121 C122 H12P 109.5 . . ?
C121 C122 H12Q 109.5 . . ?
H12P C122 H12Q 109.5 . . ?
C121 C122 H12R 109.5 . . ?
H12P C122 H12R 109.5 . . ?
H12Q C122 H12R 109.5 . . ?
C123 C121 C122 110.1(10) . . ?
C123 C121 C84 114.2(10) . . ?
C122 C121 C84 111.6(7) . . ?
C123 C121 H121 106.8 . . ?
C122 C121 H121 106.8 . . ?
C84 C121 H121 106.8 . . ?
C118 C120 H12S 109.5 . . ?
C118 C120 H12T 109.5 . . ?
H12S C120 H12T 109.5 . . ?
C118 C120 H12U 109.5 . . ?
H12S C120 H12U 109.5 . . ?
H12T C120 H12U 109.5 . . ?
C118 C119 H11A 109.5 . . ?
C118 C119 H11B 109.5 . . ?
H11A C119 H11B 109.5 . . ?
C118 C119 H11C 109.5 . . ?
H11A C119 H11C 109.5 . . ?
H11B C119 H11C 109.5 . . ?
C120 C118 C119 109.4(9) . . ?
C120 C118 C88 119.9(9) . . ?
C119 C118 C88 115.6(12) . . ?
C120 C118 H118 103.1 . . ?
C119 C118 H118 103.1 . . ?
C88 C118 H118 103.1 . . ?
C115 C116 H11D 109.5 . . ?
C115 C116 H11E 109.5 . . ?
H11D C116 H11E 109.5 . . ?
C115 C116 H11F 109.5 . . ?
H11D C116 H11F 109.5 . . ?
H11E C116 H11F 109.5 . . ?
C116 C115 C34 112.8(6) . . ?
C116 C115 C150 113.3(10) . . ?
C34 C115 C150 110.8(8) . . ?
C116 C115 H115 106.5 . . ?
C34 C115 H115 106.5 . . ?
C150 C115 H115 106.5 . . ?
C112 C114 H11G 109.5 . . ?
C112 C114 H11H 109.5 . . ?
H11G C114 H11H 109.5 . . ?
C112 C114 H11I 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C112 C113 H11J 109.5 . . ?
C112 C113 H11K 109.5 . . ?
H11J C113 H11K 109.5 . . ?
C112 C113 H11L 109.5 . . ?
H11J C113 H11L 109.5 . . ?
H11K C113 H11L 109.5 . . ?
C38 C112 C114 115.9(9) . . ?
C38 C112 C113 111.3(7) . . ?
C114 C112 C113 109.2(8) . . ?
C38 C112 H112 106.6 . . ?
C114 C112 H112 106.6 . . ?
C113 C112 H112 106.6 . . ?
C109 C111 H11M 109.5 . . ?
C109 C111 H11N 109.5 . . ?
H11M C111 H11N 109.5 . . ?
C109 C111 H11O 109.5 . . ?
H11M C111 H11O 109.5 . . ?
H11N C111 H11O 109.5 . . ?
C109 C110 H11P 109.5 . . ?
C109 C110 H11Q 109.5 . . ?
H11P C110 H11Q 109.5 . . ?
C109 C110 H11R 109.5 . . ?
H11P C110 H11R 109.5 . . ?
H11Q C110 H11R 109.5 . . ?
C74 C109 C110 114.0(4) . . ?
C74 C109 C111 110.4(4) . . ?
C110 C109 C111 109.4(4) . . ?
C74 C109 H109 107.6 . . ?
C110 C109 H109 107.6 . . ?
C111 C109 H109 107.6 . . ?
C106 C108 H10C 109.5 . . ?
C106 C108 H10D 109.5 . . ?
H10C C108 H10D 109.5 . . ?
C106 C108 H10E 109.5 . . ?
H10C C108 H10E 109.5 . . ?
H10D C108 H10E 109.5 . . ?
C106 C107 H10F 109.5 . . ?
C106 C107 H10G 109.5 . . ?
H10F C107 H10G 109.5 . . ?
C106 C107 H10H 109.5 . . ?
H10F C107 H10H 109.5 . . ?
H10G C107 H10H 109.5 . . ?
C108 C106 C78 110.6(6) . . ?
C108 C106 C107 116.0(8) . . ?
C78 C106 C107 109.3(6) . . ?
C108 C106 H106 106.8 . . ?
C78 C106 H106 106.8 . . ?
C107 C106 H106 106.8 . . ?
C104 C105 H10I 109.5 . . ?
C104 C105 H10J 109.5 . . ?
H10I C105 H10J 109.5 . . ?
C104 C105 H10K 109.5 . . ?
H10I C105 H10K 109.5 . . ?
H10J C105 H10K 109.5 . . ?
C14 C104 C105 112.1(4) . . ?
C14 C104 C103 112.3(4) . . ?
C105 C104 C103 110.1(4) . . ?
C14 C104 H104 107.4 . . ?
C105 C104 H104 107.4 . . ?
C103 C104 H104 107.4 . . ?
C104 C103 H10L 109.5 . . ?
C104 C103 H10M 109.5 . . ?
H10L C103 H10M 109.5 . . ?
C104 C103 H10N 109.5 . . ?
H10L C103 H10N 109.5 . . ?
H10M C103 H10N 109.5 . . ?
C100 C102 H10O 109.5 . . ?
C100 C102 H10P 109.5 . . ?
H10O C102 H10P 109.5 . . ?
C100 C102 H10Q 109.5 . . ?
H10O C102 H10Q 109.5 . . ?
H10P C102 H10Q 109.5 . . ?
C100 C101 H10R 109.5 . . ?
C100 C101 H10S 109.5 . . ?
H10R C101 H10S 109.5 . . ?
C100 C101 H10T 109.5 . . ?
H10R C101 H10T 109.5 . . ?
H10S C101 H10T 109.5 . . ?
C400 N100 N200 106.5(3) . . ?
C400 N100 N201 100.2(4) . . ?
C400 N100 Cu1 138.2(2) . . ?
N200 N100 Cu1 113.5(3) . . ?
N201 N100 Cu1 117.8(4) . . ?
C18 C100 C102 111.4(5) . . ?
C18 C100 C101 111.3(4) . . ?
C102 C100 C101 110.4(5) . . ?
C18 C100 H100 107.9 . . ?
C102 C100 H100 107.9 . . ?
C101 C100 H100 107.9 . . ?
N700 C700 C701 166.4(10) . . ?
C902 C901 C900 107.7(10) . . ?
C902 C901 H90C 110.2 . . ?
C900 C901 H90C 110.2 . . ?
C902 C901 H90D 110.2 . . ?
C900 C901 H90D 110.2 . . ?
H90C C901 H90D 108.5 . . ?
C901 C902 H90E 109.5 . . ?
C901 C902 H90F 109.5 . . ?
H90E C902 H90F 109.5 . . ?
C901 C902 H90G 109.5 . . ?
H90E C902 H90G 109.5 . . ?
H90F C902 H90G 109.5 . . ?
N300 N200 N100 109.5(4) . . ?
N200 N300 N400 107.0(4) . . ?
C410 C420 H42A 109.5 . . ?
C410 C420 H42B 109.5 . . ?
H42A C420 H42B 109.5 . . ?
C410 C420 H42C 109.5 . . ?
H42A C420 H42C 109.5 . . ?
H42B C420 H42C 109.5 . . ?
C420 C410 C400 110.2(5) . . ?
C420 C410 H41A 109.6 . . ?
C400 C410 H41A 109.6 . . ?
C420 C410 H41B 109.6 . . ?
C400 C410 H41B 109.6 . . ?
H41A C410 H41B 108.1 . . ?
N301 N201 N100 104.6(7) . . ?
N400 N301 N201 110.0(8) . . ?
C430 C440 H44A 109.5 . . ?
C430 C440 H44B 109.5 . . ?
H44A C440 H44B 109.5 . . ?
C430 C440 H44C 109.5 . . ?
H44A C440 H44C 109.5 . . ?
H44B C440 H44C 109.5 . . ?
C440 C430 C400 107.4(9) . . ?
C440 C430 H43A 110.2 . . ?
C400 C430 H43A 110.2 . . ?
C440 C430 H43B 110.2 . . ?
C400 C430 H43B 110.2 . . ?
H43A C430 H43B 108.5 . . ?
O32 Cl3 O33 117.0(8) . . ?
O32 Cl3 O30 111.8(5) . . ?
O33 Cl3 O30 110.5(9) . . ?
O32 Cl3 O31 107.9(5) . . ?
O33 Cl3 O31 101.6(10) . . ?
O30 Cl3 O31 107.2(5) . . ?
O42 Cl4 O40 110.4(10) . . ?
O42 Cl4 O41 108.5(7) . . ?
O40 Cl4 O41 110.3(7) . . ?
O42 Cl4 O44 109.6(12) . . ?
O40 Cl4 O44 109.5(8) . . ?
O41 Cl4 O44 108.5(8) . . ?

_refine_diff_density_max         1.172
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.082



