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

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

data_965800
_database_code_depnum_ccdc_archive 'CCDC 965800'
_audit_update_record             
;
2017-07-04 deposited with the CCDC.
2017-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H144 Br Cu N8, 5(Br), 5(H2 O)'
_chemical_formula_sum            'C80 H154 Br6 Cu N8 O5'
_chemical_formula_weight         1851.11

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'
N N 0.0311 0.0180 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1 '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4175(5)
_cell_length_b                   17.1528(9)
_cell_length_c                   28.9801(16)
_cell_angle_alpha                79.223(3)
_cell_angle_beta                 89.723(4)
_cell_angle_gamma                82.329(3)
_cell_volume                     4556.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    143(2)
_cell_measurement_reflns_used    9944
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      69.30

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1938
_exptl_absorpt_coefficient_mu    3.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4386
_exptl_absorpt_correction_T_max  0.8043
_exptl_absorpt_process_details   twinabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      143(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14818
_diffrn_reflns_av_R_equivalents  0.1011
_diffrn_reflns_av_unetI/netI     0.0767
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_theta_min         2.65
_diffrn_reflns_theta_max         64.00
_reflns_number_total             14818
_reflns_number_gt                13333
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0836P)²+47.6866P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14818
_refine_ls_number_parameters     913
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0919
_refine_ls_wR_factor_ref         0.2348
_refine_ls_wR_factor_gt          0.2301
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.39367(13) 0.74113(7) 0.99297(4) 0.0267(3) Uani 1 1 d . . .
Br1 Br 0.65607(9) 0.68751(5) 0.97840(3) 0.0326(2) Uani 1 1 d . . .
Br2 Br 0.54833(10) 0.80073(5) 0.14781(3) 0.0360(2) Uani 1 1 d . . .
Br3 Br 0.89829(11) 0.96907(6) 0.78472(3) 0.0419(2) Uani 1 1 d . . .
Br4 Br 0.90541(11) 0.53879(7) 0.19747(4) 0.0485(3) Uani 1 1 d . . .
Br5 Br 0.48109(10) 0.69795(5) 0.81623(3) 0.0362(2) Uani 1 1 d . . .
Br6 Br 0.98053(10) 0.84098(6) 0.97971(3) 0.0396(2) Uani 1 1 d . . .
N1 N 0.4094(7) 0.8373(4) 0.9448(2) 0.0254(13) Uani 1 1 d . . .
N2 N 0.3185(7) 0.8260(4) 1.0303(2) 0.0274(14) Uani 1 1 d . . .
N3 N 0.3935(7) 0.6435(4) 1.0417(2) 0.0254(13) Uani 1 1 d . . .
N4 N 0.2856(7) 0.6742(4) 0.9561(2) 0.0255(13) Uani 1 1 d . . .
N5 N 0.4618(8) 0.9399(4) 0.7847(2) 0.0319(15) Uani 1 1 d . . .
N6 N -0.0275(7) 0.8475(4) 1.1417(2) 0.0279(14) Uani 1 1 d . . .
N7 N 0.4132(7) 0.5584(4) 1.2010(2) 0.0288(14) Uani 1 1 d . . .
N8 N -0.0656(7) 0.6935(4) 0.8436(2) 0.0309(15) Uani 1 1 d . . .
C1 C 0.4624(8) 0.8377(5) 0.9016(3) 0.0264(16) Uani 1 1 d . . .
H1 H 0.4726 0.7891 0.8898 0.032 Uiso 1 1 calc R . .
C2 C 0.5029(8) 0.9051(5) 0.8733(3) 0.0280(16) Uani 1 1 d . . .
C3 C 0.4946(9) 0.9745(5) 0.8924(3) 0.0312(17) Uani 1 1 d . . .
H3 H 0.5316 1.0204 0.8759 0.037 Uiso 1 1 calc R . .
C4 C 0.4321(8) 0.9759(5) 0.9355(3) 0.0272(16) Uani 1 1 d . . .
H4 H 0.4202 1.0239 0.9478 0.033 Uiso 1 1 calc R . .
C5 C 0.3863(8) 0.9062(5) 0.9611(3) 0.0254(16) Uani 1 1 d . . .
C6 C 0.3213(8) 0.9013(5) 1.0068(3) 0.0268(16) Uani 1 1 d . . .
C7 C 0.2602(9) 0.9670(5) 1.0249(3) 0.0311(17) Uani 1 1 d . . .
H7 H 0.2636 1.0197 1.0079 0.037 Uiso 1 1 calc R . .
C8 C 0.1948(9) 0.9554(5) 1.0675(3) 0.0319(18) Uani 1 1 d . . .
H8 H 0.1520 1.0000 1.0800 0.038 Uiso 1 1 calc R . .
C9 C 0.1915(8) 0.8785(5) 1.0920(3) 0.0254(16) Uani 1 1 d . . .
C10 C 0.2531(8) 0.8163(5) 1.0723(3) 0.0257(16) Uani 1 1 d . . .
H10 H 0.2501 0.7633 1.0890 0.031 Uiso 1 1 calc R . .
C11 C 0.4500(8) 0.6331(5) 1.0855(3) 0.0251(16) Uani 1 1 d . . .
H11 H 0.4774 0.6782 1.0961 0.030 Uiso 1 1 calc R . .
C12 C 0.4696(8) 0.5588(5) 1.1156(3) 0.0288(17) Uani 1 1 d . . .
C13 C 0.4359(8) 0.4932(5) 1.0982(3) 0.0284(17) Uani 1 1 d . . .
H13 H 0.4519 0.4413 1.1173 0.034 Uiso 1 1 calc R . .
C14 C 0.3797(9) 0.5025(5) 1.0535(3) 0.0314(18) Uani 1 1 d . . .
H14 H 0.3573 0.4577 1.0415 0.038 Uiso 1 1 calc R . .
C15 C 0.3564(8) 0.5793(5) 1.0263(3) 0.0277(16) Uani 1 1 d . . .
C16 C 0.2930(8) 0.5981(5) 0.9781(3) 0.0243(15) Uani 1 1 d . . .
C17 C 0.2409(9) 0.5409(5) 0.9558(3) 0.0307(17) Uani 1 1 d . . .
H17 H 0.2486 0.4864 0.9711 0.037 Uiso 1 1 calc R . .
C18 C 0.1792(9) 0.5651(5) 0.9121(3) 0.0344(19) Uani 1 1 d . . .
H18 H 0.1458 0.5270 0.8963 0.041 Uiso 1 1 calc R . .
C19 C 0.1652(9) 0.6462(5) 0.8905(3) 0.0305(17) Uani 1 1 d . . .
C20 C 0.2233(8) 0.6983(5) 0.9144(3) 0.0295(17) Uani 1 1 d . . .
H20 H 0.2177 0.7532 0.9001 0.035 Uiso 1 1 calc R . .
C21 C 0.5621(8) 0.8982(5) 0.8259(3) 0.0278(16) Uani 1 1 d . . .
H21A H 0.5840 0.8407 0.8242 0.033 Uiso 1 1 calc R . .
H21B H 0.6533 0.9213 0.8225 0.033 Uiso 1 1 calc R . .
C22 C 0.3163(9) 0.9159(6) 0.7910(3) 0.037(2) Uani 1 1 d . . .
H22A H 0.2496 0.9517 0.7680 0.056 Uiso 1 1 calc R . .
H22B H 0.2843 0.9196 0.8228 0.056 Uiso 1 1 calc R . .
H22C H 0.3187 0.8607 0.7862 0.056 Uiso 1 1 calc R . .
C23 C 0.4509(11) 1.0278(6) 0.7798(3) 0.041(2) Uani 1 1 d . . .
H23A H 0.4024 1.0444 0.8071 0.061 Uiso 1 1 calc R . .
H23B H 0.3960 1.0537 0.7511 0.061 Uiso 1 1 calc R . .
H23C H 0.5473 1.0437 0.7780 0.061 Uiso 1 1 calc R . .
C24 C 0.5305(9) 0.9133(6) 0.7411(3) 0.0348(19) Uani 1 1 d . . .
H24A H 0.6225 0.9353 0.7358 0.042 Uiso 1 1 calc R . .
H24B H 0.5524 0.8542 0.7475 0.042 Uiso 1 1 calc R . .
C25 C 0.4402(11) 0.9387(7) 0.6966(3) 0.044(2) Uani 1 1 d . . .
H25A H 0.4131 0.9976 0.6903 0.053 Uiso 1 1 calc R . .
H25B H 0.3514 0.9134 0.7002 0.053 Uiso 1 1 calc R . .
C26 C 0.5258(10) 0.9134(7) 0.6558(3) 0.043(2) Uani 1 1 d . . .
H26A H 0.5699 0.8569 0.6651 0.052 Uiso 1 1 calc R . .
H26B H 0.6041 0.9467 0.6486 0.052 Uiso 1 1 calc R . .
C27 C 0.4322(10) 0.9219(6) 0.6115(3) 0.044(2) Uani 1 1 d . . .
H27A H 0.3545 0.8881 0.6186 0.053 Uiso 1 1 calc R . .
H27B H 0.3872 0.9783 0.6023 0.053 Uiso 1 1 calc R . .
C28 C 0.5170(10) 0.8976(7) 0.5704(3) 0.043(2) Uani 1 1 d . . .
H28A H 0.5740 0.8445 0.5810 0.051 Uiso 1 1 calc R . .
H28B H 0.5848 0.9366 0.5602 0.051 Uiso 1 1 calc R . .
C29 C 0.4212(10) 0.8937(7) 0.5279(3) 0.044(2) Uani 1 1 d . . .
H29A H 0.3526 0.8552 0.5382 0.052 Uiso 1 1 calc R . .
H29B H 0.3651 0.9470 0.5169 0.052 Uiso 1 1 calc R . .
C30 C 0.5066(9) 0.8684(7) 0.4874(3) 0.040(2) Uani 1 1 d . . .
H30A H 0.5737 0.9077 0.4769 0.048 Uiso 1 1 calc R . .
H30B H 0.5646 0.8158 0.4988 0.048 Uiso 1 1 calc R . .
C31 C 0.4156(10) 0.8620(6) 0.4456(3) 0.039(2) Uani 1 1 d . . .
H31A H 0.3491 0.8225 0.4561 0.047 Uiso 1 1 calc R . .
H31B H 0.3571 0.9145 0.4344 0.047 Uiso 1 1 calc R . .
C32 C 0.5002(10) 0.8375(6) 0.4048(3) 0.038(2) Uani 1 1 d . . .
H32A H 0.5608 0.7856 0.4161 0.046 Uiso 1 1 calc R . .
H32B H 0.5647 0.8778 0.3936 0.046 Uiso 1 1 calc R . .
C33 C 0.4063(10) 0.8293(6) 0.3640(3) 0.041(2) Uani 1 1 d . . .
H33A H 0.3482 0.8816 0.3519 0.049 Uiso 1 1 calc R . .
H33B H 0.3396 0.7902 0.3754 0.049 Uiso 1 1 calc R . .
C34 C 0.4925(10) 0.8019(6) 0.3239(3) 0.039(2) Uani 1 1 d . . .
H34A H 0.5598 0.8407 0.3127 0.047 Uiso 1 1 calc R . .
H34B H 0.5501 0.7494 0.3359 0.047 Uiso 1 1 calc R . .
C35 C 0.4003(11) 0.7942(7) 0.2830(3) 0.048(2) Uani 1 1 d . . .
H35A H 0.3332 0.8435 0.2737 0.073 Uiso 1 1 calc R . .
H35B H 0.3464 0.7488 0.2923 0.073 Uiso 1 1 calc R . .
H35C H 0.4613 0.7852 0.2565 0.073 Uiso 1 1 calc R . .
C36 C 0.1285(8) 0.8654(5) 1.1405(3) 0.0288(17) Uani 1 1 d . . .
H36A H 0.1330 0.9138 1.1541 0.035 Uiso 1 1 calc R . .
H36B H 0.1886 0.8202 1.1607 0.035 Uiso 1 1 calc R . .
C37 C -0.1146(9) 0.9039(5) 1.1033(3) 0.0312(18) Uani 1 1 d . . .
H37A H -0.2150 0.8945 1.1056 0.047 Uiso 1 1 calc R . .
H37B H -0.0780 0.8949 1.0727 0.047 Uiso 1 1 calc R . .
H37C H -0.1079 0.9592 1.1063 0.047 Uiso 1 1 calc R . .
C38 C -0.0368(10) 0.7634(5) 1.1358(3) 0.0345(19) Uani 1 1 d . . .
H38A H 0.0095 0.7541 1.1066 0.052 Uiso 1 1 calc R . .
H38B H -0.1376 0.7553 1.1345 0.052 Uiso 1 1 calc R . .
H38C H 0.0118 0.7258 1.1625 0.052 Uiso 1 1 calc R . .
C39 C -0.0912(9) 0.8620(5) 1.1885(3) 0.0333(18) Uani 1 1 d . . .
H39A H -0.1017 0.9203 1.1883 0.040 Uiso 1 1 calc R . .
H39B H -0.1887 0.8462 1.1902 0.040 Uiso 1 1 calc R . .
C40 C -0.0095(9) 0.8194(5) 1.2326(3) 0.0354(19) Uani 1 1 d . . .
H40A H 0.0869 0.8365 1.2327 0.042 Uiso 1 1 calc R . .
H40B H 0.0025 0.7609 1.2338 0.042 Uiso 1 1 calc R . .
C41 C -0.0907(10) 0.8393(6) 1.2750(3) 0.039(2) Uani 1 1 d . . .
H41A H -0.1698 0.8063 1.2806 0.047 Uiso 1 1 calc R . .
H41B H -0.1341 0.8962 1.2677 0.047 Uiso 1 1 calc R . .
C42 C -0.0008(11) 0.8260(7) 1.3197(3) 0.046(2) Uani 1 1 d . . .
H42A H 0.0761 0.8606 1.3148 0.056 Uiso 1 1 calc R . .
H42B H 0.0451 0.7696 1.3268 0.056 Uiso 1 1 calc R . .
C43 C -0.0891(10) 0.8442(7) 1.3616(3) 0.044(2) Uani 1 1 d . . .
H43A H -0.1476 0.8974 1.3526 0.053 Uiso 1 1 calc R . .
H43B H -0.1555 0.8038 1.3698 0.053 Uiso 1 1 calc R . .
C44 C 0.0027(11) 0.8442(7) 1.4047(3) 0.046(2) Uani 1 1 d . . .
H44A H 0.0599 0.7907 1.4139 0.056 Uiso 1 1 calc R . .
H44B H 0.0705 0.8838 1.3963 0.056 Uiso 1 1 calc R . .
C45 C -0.0828(10) 0.8636(7) 1.4462(3) 0.047(2) Uani 1 1 d . . .
H45A H -0.1455 0.8218 1.4559 0.057 Uiso 1 1 calc R . .
H45B H -0.1454 0.9152 1.4361 0.057 Uiso 1 1 calc R . .
C46 C 0.0086(11) 0.8697(7) 1.4889(3) 0.045(2) Uani 1 1 d . . .
H46A H 0.0694 0.8177 1.4996 0.054 Uiso 1 1 calc R . .
H46B H 0.0731 0.9107 1.4791 0.054 Uiso 1 1 calc R . .
C47 C -0.0793(10) 0.8913(7) 1.5297(3) 0.044(2) Uani 1 1 d . . .
H47A H -0.1444 0.8506 1.5391 0.053 Uiso 1 1 calc R . .
H47B H -0.1394 0.9435 1.5189 0.053 Uiso 1 1 calc R . .
C48 C 0.0104(11) 0.8969(7) 1.5729(3) 0.046(2) Uani 1 1 d . . .
H48A H 0.0704 0.8448 1.5838 0.055 Uiso 1 1 calc R . .
H48B H 0.0755 0.9377 1.5636 0.055 Uiso 1 1 calc R . .
C49 C -0.0794(11) 0.9185(7) 1.6130(3) 0.051(3) Uani 1 1 d . . .
H49A H -0.1445 0.8778 1.6224 0.061 Uiso 1 1 calc R . .
H49B H -0.1391 0.9708 1.6023 0.061 Uiso 1 1 calc R . .
C50 C 0.0132(14) 0.9235(9) 1.6557(4) 0.067(3) Uani 1 1 d . . .
H50A H 0.0875 0.9575 1.6455 0.101 Uiso 1 1 calc R . .
H50B H 0.0585 0.8696 1.6701 0.101 Uiso 1 1 calc R . .
H50C H -0.0473 0.9464 1.6787 0.101 Uiso 1 1 calc R . .
C51 C 0.5292(8) 0.5507(6) 1.1648(3) 0.0330(18) Uani 1 1 d . . .
H51A H 0.5921 0.5924 1.1652 0.040 Uiso 1 1 calc R . .
H51B H 0.5887 0.4978 1.1737 0.040 Uiso 1 1 calc R . .
C52 C 0.3212(11) 0.6383(5) 1.1885(3) 0.038(2) Uani 1 1 d . . .
H52A H 0.2472 0.6426 1.2121 0.057 Uiso 1 1 calc R . .
H52B H 0.2757 0.6432 1.1576 0.057 Uiso 1 1 calc R . .
H52C H 0.3808 0.6812 1.1877 0.057 Uiso 1 1 calc R . .
C53 C 0.3201(9) 0.4953(5) 1.2037(3) 0.0334(18) Uani 1 1 d . . .
H53A H 0.2887 0.4922 1.1720 0.050 Uiso 1 1 calc R . .
H53B H 0.2362 0.5079 1.2225 0.050 Uiso 1 1 calc R . .
H53C H 0.3734 0.4437 1.2185 0.050 Uiso 1 1 calc R . .
C54 C 0.4900(10) 0.5538(6) 1.2475(3) 0.038(2) Uani 1 1 d . . .
H54A H 0.5465 0.5991 1.2446 0.046 Uiso 1 1 calc R . .
H54B H 0.5584 0.5037 1.2538 0.046 Uiso 1 1 calc R . .
C55 C 0.3931(11) 0.5557(7) 1.2896(3) 0.046(2) Uani 1 1 d . . .
H55A H 0.3486 0.5058 1.2967 0.055 Uiso 1 1 calc R . .
H55B H 0.3157 0.6015 1.2823 0.055 Uiso 1 1 calc R . .
C56 C 0.4817(12) 0.5637(7) 1.3319(3) 0.046(2) Uani 1 1 d . . .
H56A H 0.5507 0.5145 1.3416 0.055 Uiso 1 1 calc R . .
H56B H 0.5368 0.6094 1.3233 0.055 Uiso 1 1 calc R . .
C57 C 0.3851(13) 0.5771(7) 1.3728(3) 0.054(3) Uani 1 1 d . . .
H57A H 0.3350 0.5296 1.3826 0.065 Uiso 1 1 calc R . .
H57B H 0.3116 0.6238 1.3621 0.065 Uiso 1 1 calc R . .
C58 C 0.4677(12) 0.5914(7) 1.4152(3) 0.048(2) Uani 1 1 d . . .
H58A H 0.5223 0.6370 1.4050 0.057 Uiso 1 1 calc R . .
H58B H 0.5374 0.5434 1.4270 0.057 Uiso 1 1 calc R . .
C59 C 0.3674(13) 0.6098(7) 1.4557(3) 0.055(3) Uani 1 1 d . . .
H59A H 0.2983 0.6581 1.4438 0.065 Uiso 1 1 calc R . .
H59B H 0.3121 0.5645 1.4655 0.065 Uiso 1 1 calc R . .
C60 C 0.4467(13) 0.6233(7) 1.4977(3) 0.053(3) Uani 1 1 d . . .
H60A H 0.5022 0.6685 1.4879 0.064 Uiso 1 1 calc R . .
H60B H 0.5157 0.5750 1.5096 0.064 Uiso 1 1 calc R . .
C61 C 0.3498(14) 0.6414(8) 1.5372(4) 0.059(3) Uani 1 1 d . . .
H61A H 0.2942 0.5963 1.5471 0.071 Uiso 1 1 calc R . .
H61B H 0.2808 0.6898 1.5253 0.071 Uiso 1 1 calc R . .
C62 C 0.4305(15) 0.6550(7) 1.5798(4) 0.061(3) Uani 1 1 d . . .
H62A H 0.5001 0.6069 1.5915 0.073 Uiso 1 1 calc R . .
H62B H 0.4851 0.7006 1.5701 0.073 Uiso 1 1 calc R . .
C63 C 0.3321(15) 0.6722(8) 1.6193(4) 0.065(3) Uani 1 1 d . . .
H63A H 0.2758 0.6271 1.6282 0.078 Uiso 1 1 calc R . .
H63B H 0.2638 0.7208 1.6074 0.078 Uiso 1 1 calc R . .
C64 C 0.4090(18) 0.6846(10) 1.6634(4) 0.080(4) Uani 1 1 d . . .
H64A H 0.4802 0.6371 1.6750 0.096 Uiso 1 1 calc R . .
H64B H 0.4610 0.7316 1.6553 0.096 Uiso 1 1 calc R . .
C65 C 0.304(2) 0.6974(15) 1.7019(6) 0.131(9) Uani 1 1 d . . .
H65A H 0.2549 0.6500 1.7107 0.197 Uiso 1 1 calc R . .
H65B H 0.2328 0.7442 1.6904 0.197 Uiso 1 1 calc R . .
H65C H 0.3553 0.7064 1.7293 0.197 Uiso 1 1 calc R . .
C66 C 0.0975(8) 0.6757(5) 0.8426(3) 0.0312(18) Uani 1 1 d . . .
H66A H 0.1239 0.6348 0.8229 0.037 Uiso 1 1 calc R . .
H66B H 0.1363 0.7250 0.8278 0.037 Uiso 1 1 calc R . .
C67 C -0.1297(9) 0.6210(5) 0.8622(3) 0.0356(19) Uani 1 1 d . . .
H67A H -0.2338 0.6319 0.8572 0.053 Uiso 1 1 calc R . .
H67B H -0.1073 0.6046 0.8959 0.053 Uiso 1 1 calc R . .
H67C H -0.0906 0.5779 0.8458 0.053 Uiso 1 1 calc R . .
C68 C -0.1134(10) 0.7559(5) 0.8731(3) 0.0361(19) Uani 1 1 d . . .
H68A H -0.0769 0.7366 0.9054 0.054 Uiso 1 1 calc R . .
H68B H -0.2184 0.7657 0.8731 0.054 Uiso 1 1 calc R . .
H68C H -0.0760 0.8058 0.8600 0.054 Uiso 1 1 calc R . .
C69 C -0.1234(9) 0.7288(5) 0.7927(3) 0.0334(18) Uani 1 1 d . . .
H69A H -0.2294 0.7357 0.7930 0.040 Uiso 1 1 calc R . .
H69B H -0.0937 0.7826 0.7830 0.040 Uiso 1 1 calc R . .
C70 C -0.0744(14) 0.6796(7) 0.7565(3) 0.055(3) Uani 1 1 d . . .
H70A H 0.0288 0.6824 0.7511 0.066 Uiso 1 1 calc R . .
H70B H -0.0855 0.6230 0.7690 0.066 Uiso 1 1 calc R . .
C71 C -0.1543(11) 0.7058(6) 0.7106(3) 0.042(2) Uani 1 1 d . . .
H71A H -0.1585 0.7646 0.7009 0.051 Uiso 1 1 calc R . .
H71B H -0.2539 0.6936 0.7148 0.051 Uiso 1 1 calc R . .
C72 C -0.0880(17) 0.6664(9) 0.6720(4) 0.081(5) Uani 1 1 d . . .
H72A H 0.0078 0.6837 0.6665 0.097 Uiso 1 1 calc R . .
H72B H -0.0723 0.6080 0.6843 0.097 Uiso 1 1 calc R . .
C73 C -0.1603(12) 0.6785(7) 0.6258(4) 0.053(3) Uani 1 1 d . . .
H73A H -0.1921 0.7366 0.6158 0.063 Uiso 1 1 calc R . .
H73B H -0.2477 0.6518 0.6301 0.063 Uiso 1 1 calc R . .
C74 C -0.0796(17) 0.6501(9) 0.5867(4) 0.075(4) Uani 1 1 d . . .
H74A H -0.0372 0.5939 0.5985 0.089 Uiso 1 1 calc R . .
H74B H 0.0012 0.6818 0.5801 0.089 Uiso 1 1 calc R . .
C75 C -0.1535(14) 0.6525(8) 0.5409(4) 0.062(3) Uani 1 1 d . . .
H75A H -0.2340 0.6206 0.5473 0.074 Uiso 1 1 calc R . .
H75B H -0.1960 0.7087 0.5290 0.074 Uiso 1 1 calc R . .
C76 C -0.0721(18) 0.6246(9) 0.5029(4) 0.078(4) Uani 1 1 d . . .
H76A H 0.0071 0.6574 0.4964 0.094 Uiso 1 1 calc R . .
H76B H -0.0273 0.5692 0.5155 0.094 Uiso 1 1 calc R . .
C77 C -0.1365(15) 0.6233(10) 0.4581(4) 0.074(4) Uani 1 1 d . . .
H77A H -0.1875 0.6778 0.4465 0.088 Uiso 1 1 calc R . .
H77B H -0.2107 0.5871 0.4643 0.088 Uiso 1 1 calc R . .
C78 C -0.0502(16) 0.5999(9) 0.4186(4) 0.073(4) Uani 1 1 d . . .
H78A H 0.0217 0.6374 0.4114 0.087 Uiso 1 1 calc R . .
H78B H 0.0034 0.5461 0.4303 0.087 Uiso 1 1 calc R . .
C79 C -0.1204(18) 0.5969(12) 0.3741(5) 0.097(6) Uani 1 1 d . . .
H79A H -0.1729 0.6508 0.3621 0.117 Uiso 1 1 calc R . .
H79B H -0.1931 0.5599 0.3812 0.117 Uiso 1 1 calc R . .
C80 C -0.0329(19) 0.5726(9) 0.3356(4) 0.081(4) Uani 1 1 d . . .
H80A H 0.0460 0.5313 0.3487 0.121 Uiso 1 1 calc R . .
H80B H 0.0062 0.6192 0.3179 0.121 Uiso 1 1 calc R . .
H80C H -0.0926 0.5513 0.3147 0.121 Uiso 1 1 calc R . .
O1W O 0.6457(7) 0.8528(4) 0.0330(2) 0.0398(14) Uani 1 1 d . . .
H1WA H 0.5676 0.8720 0.0180 0.048 Uiso 1 1 d R . .
H1WB H 0.6854 0.8148 0.0203 0.048 Uiso 1 1 d R . .
O2W O 0.1160(7) 0.9045(4) 0.8782(2) 0.0465(16) Uani 1 1 d . . .
H2WA H 0.1501 0.9091 0.9045 0.070 Uiso 1 1 d R . .
H2WB H 0.0457 0.9412 0.8700 0.070 Uiso 1 1 d R . .
O3W O 0.1127(8) 0.5945(5) 0.1076(2) 0.0514(17) Uani 1 1 d . . .
H3WA H 0.0501 0.5992 0.0859 0.062 Uiso 1 1 d R . .
H3WB H 0.0713 0.5957 0.1337 0.062 Uiso 1 1 d R . .
O4W O 0.9954(8) 0.6491(5) 0.0183(3) 0.0566(19) Uani 1 1 d . . .
H4WA H 1.0374 0.6905 0.0109 0.068 Uiso 1 1 d R . .
H4WB H 0.9081 0.6632 0.0124 0.068 Uiso 1 1 d R . .
O5W O 0.7276(8) 0.6903(4) 0.2426(3) 0.0539(18) Uani 1 1 d . . .
H5WA H 0.7022 0.7349 0.2244 0.065 Uiso 1 1 d R . .
H5WB H 0.7970 0.6627 0.2318 0.065 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.974(7) . ?
Cu1 N3 1.979(7) . ?
Cu1 N2 2.024(7) . ?
Cu1 N4 2.068(6) . ?
Cu1 Br1 2.5805(14) . ?
N1 C5 1.342(10) . ?
N1 C1 1.346(10) . ?
N2 C6 1.347(11) . ?
N2 C10 1.354(10) . ?
N3 C11 1.349(10) . ?
N3 C15 1.350(10) . ?
N4 C20 1.314(11) . ?
N4 C16 1.335(10) . ?
N5 C23 1.478(12) . ?
N5 C22 1.483(11) . ?
N5 C21 1.530(10) . ?
N5 C24 1.533(10) . ?
N6 C37 1.498(10) . ?
N6 C38 1.498(11) . ?
N6 C39 1.529(10) . ?
N6 C36 1.540(10) . ?
N7 C53 1.473(11) . ?
N7 C52 1.504(11) . ?
N7 C54 1.518(10) . ?
N7 C51 1.520(10) . ?
N8 C67 1.466(11) . ?
N8 C68 1.514(10) . ?
N8 C66 1.527(10) . ?
N8 C69 1.557(11) . ?
C1 C2 1.384(12) . ?
C1 H1 0.9500 . ?
C2 C3 1.395(12) . ?
C2 C21 1.502(11) . ?
C3 C4 1.381(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.403(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.450(11) . ?
C6 C7 1.387(12) . ?
C7 C8 1.369(12) . ?
C7 H7 0.9500 . ?
C8 C9 1.382(12) . ?
C8 H8 0.9500 . ?
C9 C10 1.364(11) . ?
C9 C36 1.511(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(12) . ?
C12 C51 1.510(11) . ?
C13 C14 1.373(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.483(11) . ?
C16 C17 1.408(11) . ?
C17 C18 1.366(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.404(13) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(12) . ?
C19 C66 1.498(12) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.507(12) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.528(12) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.534(13) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.522(13) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.546(13) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.519(12) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.516(12) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.515(12) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.520(12) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.523(13) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.508(13) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.508(13) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.511(12) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.516(13) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.526(13) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.521(13) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.508(13) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.540(13) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.513(13) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.540(13) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.506(13) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.540(15) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.521(13) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.526(13) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.521(14) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.533(14) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.555(14) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.503(15) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.511(15) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.523(16) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.516(17) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.535(16) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.52(2) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.499(12) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.496(13) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.504(14) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.471(15) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.482(16) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.495(15) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.457(17) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.439(16) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.487(17) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.463(18) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.474(19) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
O2W H2WA 0.8498 . ?
O2W H2WB 0.8514 . ?
O3W H3WA 0.8499 . ?
O3W H3WB 0.8500 . ?
O4W H4WA 0.8500 . ?
O4W H4WB 0.8345 . ?
O5W H5WA 0.8501 . ?
O5W H5WB 0.8501 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N3 175.8(3) . . ?
N1 Cu1 N2 81.1(3) . . ?
N3 Cu1 N2 100.2(3) . . ?
N1 Cu1 N4 101.6(3) . . ?
N3 Cu1 N4 80.6(3) . . ?
N2 Cu1 N4 130.5(3) . . ?
N1 Cu1 Br1 89.37(19) . . ?
N3 Cu1 Br1 86.69(19) . . ?
N2 Cu1 Br1 128.69(19) . . ?
N4 Cu1 Br1 100.78(18) . . ?
C5 N1 C1 119.4(7) . . ?
C5 N1 Cu1 113.9(5) . . ?
C1 N1 Cu1 125.7(5) . . ?
C6 N2 C10 117.8(7) . . ?
C6 N2 Cu1 113.5(5) . . ?
C10 N2 Cu1 128.3(6) . . ?
C11 N3 C15 118.8(7) . . ?
C11 N3 Cu1 124.9(5) . . ?
C15 N3 Cu1 115.2(5) . . ?
C20 N4 C16 120.9(7) . . ?
C20 N4 Cu1 126.9(6) . . ?
C16 N4 Cu1 112.0(5) . . ?
C23 N5 C22 109.0(7) . . ?
C23 N5 C21 110.4(6) . . ?
C22 N5 C21 111.4(6) . . ?
C23 N5 C24 110.2(7) . . ?
C22 N5 C24 110.4(7) . . ?
C21 N5 C24 105.4(6) . . ?
C37 N6 C38 108.6(6) . . ?
C37 N6 C39 107.6(6) . . ?
C38 N6 C39 110.4(6) . . ?
C37 N6 C36 110.1(6) . . ?
C38 N6 C36 111.7(6) . . ?
C39 N6 C36 108.4(6) . . ?
C53 N7 C52 108.3(7) . . ?
C53 N7 C54 111.4(7) . . ?
C52 N7 C54 108.8(7) . . ?
C53 N7 C51 111.6(7) . . ?
C52 N7 C51 110.3(6) . . ?
C54 N7 C51 106.4(6) . . ?
C67 N8 C68 108.5(7) . . ?
C67 N8 C66 111.3(7) . . ?
C68 N8 C66 111.7(6) . . ?
C67 N8 C69 109.8(6) . . ?
C68 N8 C69 106.8(6) . . ?
C66 N8 C69 108.7(6) . . ?
N1 C1 C2 123.3(7) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C1 C2 C3 117.2(7) . . ?
C1 C2 C21 118.6(7) . . ?
C3 C2 C21 124.0(7) . . ?
C4 C3 C2 119.5(8) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 119.7(7) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 120.2(7) . . ?
N1 C5 C6 115.8(7) . . ?
C4 C5 C6 123.9(7) . . ?
N2 C6 C7 121.5(7) . . ?
N2 C6 C5 114.2(7) . . ?
C7 C6 C5 124.3(7) . . ?
C8 C7 C6 119.5(8) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C9 119.7(7) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C10 C9 C8 118.0(7) . . ?
C10 C9 C36 122.0(7) . . ?
C8 C9 C36 119.9(7) . . ?
N2 C10 C9 123.6(8) . . ?
N2 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
N3 C11 C12 122.4(7) . . ?
N3 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C13 C12 C11 117.6(7) . . ?
C13 C12 C51 121.9(8) . . ?
C11 C12 C51 120.5(7) . . ?
C14 C13 C12 120.7(8) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 118.5(8) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 H14 120.8 . . ?
N3 C15 C14 122.0(7) . . ?
N3 C15 C16 114.0(7) . . ?
C14 C15 C16 124.0(7) . . ?
N4 C16 C17 120.3(7) . . ?
N4 C16 C15 116.0(7) . . ?
C17 C16 C15 123.7(7) . . ?
C18 C17 C16 119.0(7) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C19 119.9(7) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 117.2(8) . . ?
C20 C19 C66 120.8(8) . . ?
C18 C19 C66 121.9(7) . . ?
N4 C20 C19 122.4(8) . . ?
N4 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
C2 C21 N5 114.2(6) . . ?
C2 C21 H21A 108.7 . . ?
N5 C21 H21A 108.7 . . ?
C2 C21 H21B 108.7 . . ?
N5 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
N5 C22 H22A 109.5 . . ?
N5 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N5 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N5 C23 H23A 109.5 . . ?
N5 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N5 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 N5 115.0(7) . . ?
C25 C24 H24A 108.5 . . ?
N5 C24 H24A 108.5 . . ?
C25 C24 H24B 108.5 . . ?
N5 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
C24 C25 C26 109.2(8) . . ?
C24 C25 H25A 109.8 . . ?
C26 C25 H25A 109.8 . . ?
C24 C25 H25B 109.8 . . ?
C26 C25 H25B 109.8 . . ?
H25A C25 H25B 108.3 . . ?
C25 C26 C27 112.2(8) . . ?
C25 C26 H26A 109.2 . . ?
C27 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
C27 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C28 C27 C26 112.5(8) . . ?
C28 C27 H27A 109.1 . . ?
C26 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
C26 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
C27 C28 C29 113.1(8) . . ?
C27 C28 H28A 108.9 . . ?
C29 C28 H28A 108.9 . . ?
C27 C28 H28B 108.9 . . ?
C29 C28 H28B 108.9 . . ?
H28A C28 H28B 107.8 . . ?
C30 C29 C28 112.8(8) . . ?
C30 C29 H29A 109.0 . . ?
C28 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
C28 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C31 C30 C29 114.2(7) . . ?
C31 C30 H30A 108.7 . . ?
C29 C30 H30A 108.7 . . ?
C31 C30 H30B 108.7 . . ?
C29 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C32 C31 C30 114.5(7) . . ?
C32 C31 H31A 108.6 . . ?
C30 C31 H31A 108.6 . . ?
C32 C31 H31B 108.6 . . ?
C30 C31 H31B 108.6 . . ?
H31A C31 H31B 107.6 . . ?
C31 C32 C33 113.4(8) . . ?
C31 C32 H32A 108.9 . . ?
C33 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
C33 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C32 C33 C34 112.8(8) . . ?
C32 C33 H33A 109.0 . . ?
C34 C33 H33A 109.0 . . ?
C32 C33 H33B 109.0 . . ?
C34 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C35 C34 C33 113.2(8) . . ?
C35 C34 H34A 108.9 . . ?
C33 C34 H34A 108.9 . . ?
C35 C34 H34B 108.9 . . ?
C33 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C9 C36 N6 114.5(6) . . ?
C9 C36 H36A 108.6 . . ?
N6 C36 H36A 108.6 . . ?
C9 C36 H36B 108.6 . . ?
N6 C36 H36B 108.6 . . ?
H36A C36 H36B 107.6 . . ?
N6 C37 H37A 109.5 . . ?
N6 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N6 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N6 C38 H38A 109.5 . . ?
N6 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N6 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 N6 117.1(7) . . ?
C40 C39 H39A 108.0 . . ?
N6 C39 H39A 108.0 . . ?
C40 C39 H39B 108.0 . . ?
N6 C39 H39B 108.0 . . ?
H39A C39 H39B 107.3 . . ?
C39 C40 C41 109.4(7) . . ?
C39 C40 H40A 109.8 . . ?
C41 C40 H40A 109.8 . . ?
C39 C40 H40B 109.8 . . ?
C41 C40 H40B 109.8 . . ?
H40A C40 H40B 108.3 . . ?
C40 C41 C42 114.7(8) . . ?
C40 C41 H41A 108.6 . . ?
C42 C41 H41A 108.6 . . ?
C40 C41 H41B 108.6 . . ?
C42 C41 H41B 108.6 . . ?
H41A C41 H41B 107.6 . . ?
C41 C42 C43 112.5(8) . . ?
C41 C42 H42A 109.1 . . ?
C43 C42 H42A 109.1 . . ?
C41 C42 H42B 109.1 . . ?
C43 C42 H42B 109.1 . . ?
H42A C42 H42B 107.8 . . ?
C44 C43 C42 112.9(8) . . ?
C44 C43 H43A 109.0 . . ?
C42 C43 H43A 109.0 . . ?
C44 C43 H43B 109.0 . . ?
C42 C43 H43B 109.0 . . ?
H43A C43 H43B 107.8 . . ?
C45 C44 C43 113.6(8) . . ?
C45 C44 H44A 108.8 . . ?
C43 C44 H44A 108.8 . . ?
C45 C44 H44B 108.8 . . ?
C43 C44 H44B 108.8 . . ?
H44A C44 H44B 107.7 . . ?
C44 C45 C46 114.4(8) . . ?
C44 C45 H45A 108.7 . . ?
C46 C45 H45A 108.7 . . ?
C44 C45 H45B 108.7 . . ?
C46 C45 H45B 108.7 . . ?
H45A C45 H45B 107.6 . . ?
C47 C46 C45 113.5(8) . . ?
C47 C46 H46A 108.9 . . ?
C45 C46 H46A 108.9 . . ?
C47 C46 H46B 108.9 . . ?
C45 C46 H46B 108.9 . . ?
H46A C46 H46B 107.7 . . ?
C46 C47 C48 114.2(8) . . ?
C46 C47 H47A 108.7 . . ?
C48 C47 H47A 108.7 . . ?
C46 C47 H47B 108.7 . . ?
C48 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?
C49 C48 C47 113.2(8) . . ?
C49 C48 H48A 108.9 . . ?
C47 C48 H48A 108.9 . . ?
C49 C48 H48B 108.9 . . ?
C47 C48 H48B 108.9 . . ?
H48A C48 H48B 107.7 . . ?
C48 C49 C50 112.0(9) . . ?
C48 C49 H49A 109.2 . . ?
C50 C49 H49A 109.2 . . ?
C48 C49 H49B 109.2 . . ?
C50 C49 H49B 109.2 . . ?
H49A C49 H49B 107.9 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C12 C51 N7 113.0(6) . . ?
C12 C51 H51A 109.0 . . ?
N7 C51 H51A 109.0 . . ?
C12 C51 H51B 109.0 . . ?
N7 C51 H51B 109.0 . . ?
H51A C51 H51B 107.8 . . ?
N7 C52 H52A 109.5 . . ?
N7 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N7 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N7 C53 H53A 109.5 . . ?
N7 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N7 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N7 C54 C55 115.2(7) . . ?
N7 C54 H54A 108.5 . . ?
C55 C54 H54A 108.5 . . ?
N7 C54 H54B 108.5 . . ?
C55 C54 H54B 108.5 . . ?
H54A C54 H54B 107.5 . . ?
C54 C55 C56 109.2(8) . . ?
C54 C55 H55A 109.8 . . ?
C56 C55 H55A 109.8 . . ?
C54 C55 H55B 109.8 . . ?
C56 C55 H55B 109.8 . . ?
H55A C55 H55B 108.3 . . ?
C57 C56 C55 110.6(9) . . ?
C57 C56 H56A 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C57 C56 H56B 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 108.1 . . ?
C56 C57 C58 112.8(10) . . ?
C56 C57 H57A 109.0 . . ?
C58 C57 H57A 109.0 . . ?
C56 C57 H57B 109.0 . . ?
C58 C57 H57B 109.0 . . ?
H57A C57 H57B 107.8 . . ?
C57 C58 C59 112.5(9) . . ?
C57 C58 H58A 109.1 . . ?
C59 C58 H58A 109.1 . . ?
C57 C58 H58B 109.1 . . ?
C59 C58 H58B 109.1 . . ?
H58A C58 H58B 107.8 . . ?
C60 C59 C58 113.2(10) . . ?
C60 C59 H59A 108.9 . . ?
C58 C59 H59A 108.9 . . ?
C60 C59 H59B 108.9 . . ?
C58 C59 H59B 108.9 . . ?
H59A C59 H59B 107.7 . . ?
C59 C60 C61 113.5(10) . . ?
C59 C60 H60A 108.9 . . ?
C61 C60 H60A 108.9 . . ?
C59 C60 H60B 108.9 . . ?
C61 C60 H60B 108.9 . . ?
H60A C60 H60B 107.7 . . ?
C60 C61 C62 113.4(11) . . ?
C60 C61 H61A 108.9 . . ?
C62 C61 H61A 108.9 . . ?
C60 C61 H61B 108.9 . . ?
C62 C61 H61B 108.9 . . ?
H61A C61 H61B 107.7 . . ?
C63 C62 C61 112.8(11) . . ?
C63 C62 H62A 109.0 . . ?
C61 C62 H62A 109.0 . . ?
C63 C62 H62B 109.0 . . ?
C61 C62 H62B 109.0 . . ?
H62A C62 H62B 107.8 . . ?
C62 C63 C64 114.7(12) . . ?
C62 C63 H63A 108.6 . . ?
C64 C63 H63A 108.6 . . ?
C62 C63 H63B 108.6 . . ?
C64 C63 H63B 108.6 . . ?
H63A C63 H63B 107.6 . . ?
C65 C64 C63 111.2(14) . . ?
C65 C64 H64A 109.4 . . ?
C63 C64 H64A 109.4 . . ?
C65 C64 H64B 109.4 . . ?
C63 C64 H64B 109.4 . . ?
H64A C64 H64B 108.0 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C19 C66 N8 113.1(7) . . ?
C19 C66 H66A 108.9 . . ?
N8 C66 H66A 108.9 . . ?
C19 C66 H66B 108.9 . . ?
N8 C66 H66B 108.9 . . ?
H66A C66 H66B 107.8 . . ?
N8 C67 H67A 109.5 . . ?
N8 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
N8 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N8 C68 H68A 109.5 . . ?
N8 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
N8 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 N8 115.3(7) . . ?
C70 C69 H69A 108.5 . . ?
N8 C69 H69A 108.5 . . ?
C70 C69 H69B 108.5 . . ?
N8 C69 H69B 108.5 . . ?
H69A C69 H69B 107.5 . . ?
C71 C70 C69 113.8(8) . . ?
C71 C70 H70A 108.8 . . ?
C69 C70 H70A 108.8 . . ?
C71 C70 H70B 108.8 . . ?
C69 C70 H70B 108.8 . . ?
H70A C70 H70B 107.7 . . ?
C70 C71 C72 113.5(9) . . ?
C70 C71 H71A 108.9 . . ?
C72 C71 H71A 108.9 . . ?
C70 C71 H71B 108.9 . . ?
C72 C71 H71B 108.9 . . ?
H71A C71 H71B 107.7 . . ?
C73 C72 C71 120.9(10) . . ?
C73 C72 H72A 107.1 . . ?
C71 C72 H72A 107.1 . . ?
C73 C72 H72B 107.1 . . ?
C71 C72 H72B 107.1 . . ?
H72A C72 H72B 106.8 . . ?
C72 C73 C74 118.5(10) . . ?
C72 C73 H73A 107.7 . . ?
C74 C73 H73A 107.7 . . ?
C72 C73 H73B 107.7 . . ?
C74 C73 H73B 107.7 . . ?
H73A C73 H73B 107.1 . . ?
C73 C74 C75 120.2(12) . . ?
C73 C74 H74A 107.3 . . ?
C75 C74 H74A 107.3 . . ?
C73 C74 H74B 107.3 . . ?
C75 C74 H74B 107.3 . . ?
H74A C74 H74B 106.9 . . ?
C76 C75 C74 119.4(11) . . ?
C76 C75 H75A 107.5 . . ?
C74 C75 H75A 107.5 . . ?
C76 C75 H75B 107.5 . . ?
C74 C75 H75B 107.5 . . ?
H75A C75 H75B 107.0 . . ?
C77 C76 C75 122.6(13) . . ?
C77 C76 H76A 106.7 . . ?
C75 C76 H76A 106.7 . . ?
C77 C76 H76B 106.7 . . ?
C75 C76 H76B 106.7 . . ?
H76A C76 H76B 106.6 . . ?
C76 C77 C78 121.9(12) . . ?
C76 C77 H77A 106.8 . . ?
C78 C77 H77A 106.8 . . ?
C76 C77 H77B 106.8 . . ?
C78 C77 H77B 106.8 . . ?
H77A C77 H77B 106.7 . . ?
C79 C78 C77 120.2(13) . . ?
C79 C78 H78A 107.3 . . ?
C77 C78 H78A 107.3 . . ?
C79 C78 H78B 107.3 . . ?
C77 C78 H78B 107.3 . . ?
H78A C78 H78B 106.9 . . ?
C78 C79 C80 119.3(14) . . ?
C78 C79 H79A 107.5 . . ?
C80 C79 H79A 107.5 . . ?
C78 C79 H79B 107.5 . . ?
C80 C79 H79B 107.5 . . ?
H79A C79 H79B 107.0 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
H1WA O1W H1WB 107.7 . . ?
H2WA O2W H2WB 109.4 . . ?
H3WA O3W H3WB 109.5 . . ?
H4WA O4W H4WB 107.5 . . ?
H5WA O5W H5WB 112.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Cu1 N1 C5 -99(4) . . . . ?
N2 Cu1 N1 C5 9.3(5) . . . . ?
N4 Cu1 N1 C5 139.0(5) . . . . ?
Br1 Cu1 N1 C5 -120.1(5) . . . . ?
N3 Cu1 N1 C1 69(4) . . . . ?
N2 Cu1 N1 C1 177.7(7) . . . . ?
N4 Cu1 N1 C1 -52.6(7) . . . . ?
Br1 Cu1 N1 C1 48.3(6) . . . . ?
N1 Cu1 N2 C6 -2.6(5) . . . . ?
N3 Cu1 N2 C6 173.3(5) . . . . ?
N4 Cu1 N2 C6 -100.3(6) . . . . ?
Br1 Cu1 N2 C6 79.4(6) . . . . ?
N1 Cu1 N2 C10 169.3(7) . . . . ?
N3 Cu1 N2 C10 -14.8(7) . . . . ?
N4 Cu1 N2 C10 71.5(7) . . . . ?
Br1 Cu1 N2 C10 -108.8(6) . . . . ?
N1 Cu1 N3 C11 59(4) . . . . ?
N2 Cu1 N3 C11 -49.1(6) . . . . ?
N4 Cu1 N3 C11 -178.9(6) . . . . ?
Br1 Cu1 N3 C11 79.6(6) . . . . ?
N1 Cu1 N3 C15 -109(4) . . . . ?
N2 Cu1 N3 C15 142.9(5) . . . . ?
N4 Cu1 N3 C15 13.2(5) . . . . ?
Br1 Cu1 N3 C15 -88.3(5) . . . . ?
N1 Cu1 N4 C20 -10.7(7) . . . . ?
N3 Cu1 N4 C20 172.9(7) . . . . ?
N2 Cu1 N4 C20 77.4(7) . . . . ?
Br1 Cu1 N4 C20 -102.3(6) . . . . ?
N1 Cu1 N4 C16 164.8(5) . . . . ?
N3 Cu1 N4 C16 -11.6(5) . . . . ?
N2 Cu1 N4 C16 -107.0(5) . . . . ?
Br1 Cu1 N4 C16 73.2(5) . . . . ?
C5 N1 C1 C2 3.8(12) . . . . ?
Cu1 N1 C1 C2 -164.1(6) . . . . ?
N1 C1 C2 C3 3.6(12) . . . . ?
N1 C1 C2 C21 179.4(7) . . . . ?
C1 C2 C3 C4 -7.4(12) . . . . ?
C21 C2 C3 C4 177.0(8) . . . . ?
C2 C3 C4 C5 4.2(12) . . . . ?
C1 N1 C5 C4 -7.2(11) . . . . ?
Cu1 N1 C5 C4 162.1(6) . . . . ?
C1 N1 C5 C6 176.5(7) . . . . ?
Cu1 N1 C5 C6 -14.3(8) . . . . ?
C3 C4 C5 N1 3.2(12) . . . . ?
C3 C4 C5 C6 179.2(7) . . . . ?
C10 N2 C6 C7 0.3(11) . . . . ?
Cu1 N2 C6 C7 173.1(6) . . . . ?
C10 N2 C6 C5 -176.9(7) . . . . ?
Cu1 N2 C6 C5 -4.1(8) . . . . ?
N1 C5 C6 N2 12.2(10) . . . . ?
C4 C5 C6 N2 -164.0(7) . . . . ?
N1 C5 C6 C7 -165.0(7) . . . . ?
C4 C5 C6 C7 18.9(12) . . . . ?
N2 C6 C7 C8 -0.3(12) . . . . ?
C5 C6 C7 C8 176.6(8) . . . . ?
C6 C7 C8 C9 0.5(12) . . . . ?
C7 C8 C9 C10 -0.6(12) . . . . ?
C7 C8 C9 C36 175.8(7) . . . . ?
C6 N2 C10 C9 -0.5(11) . . . . ?
Cu1 N2 C10 C9 -172.1(6) . . . . ?
C8 C9 C10 N2 0.7(12) . . . . ?
C36 C9 C10 N2 -175.7(7) . . . . ?
C15 N3 C11 C12 -0.9(11) . . . . ?
Cu1 N3 C11 C12 -168.5(6) . . . . ?
N3 C11 C12 C13 3.5(11) . . . . ?
N3 C11 C12 C51 -178.2(7) . . . . ?
C11 C12 C13 C14 -2.7(12) . . . . ?
C51 C12 C13 C14 179.0(7) . . . . ?
C12 C13 C14 C15 -0.5(12) . . . . ?
C11 N3 C15 C14 -2.4(11) . . . . ?
Cu1 N3 C15 C14 166.3(6) . . . . ?
C11 N3 C15 C16 178.9(6) . . . . ?
Cu1 N3 C15 C16 -12.4(8) . . . . ?
C13 C14 C15 N3 3.1(12) . . . . ?
C13 C14 C15 C16 -178.3(7) . . . . ?
C20 N4 C16 C17 3.5(11) . . . . ?
Cu1 N4 C16 C17 -172.3(6) . . . . ?
C20 N4 C16 C15 -175.8(7) . . . . ?
Cu1 N4 C16 C15 8.4(8) . . . . ?
N3 C15 C16 N4 2.2(10) . . . . ?
C14 C15 C16 N4 -176.4(7) . . . . ?
N3 C15 C16 C17 -177.1(7) . . . . ?
C14 C15 C16 C17 4.2(12) . . . . ?
N4 C16 C17 C18 -1.9(12) . . . . ?
C15 C16 C17 C18 177.4(8) . . . . ?
C16 C17 C18 C19 -1.7(13) . . . . ?
C17 C18 C19 C20 3.4(12) . . . . ?
C17 C18 C19 C66 -179.6(8) . . . . ?
C16 N4 C20 C19 -1.6(11) . . . . ?
Cu1 N4 C20 C19 173.5(6) . . . . ?
C18 C19 C20 N4 -1.8(12) . . . . ?
C66 C19 C20 N4 -178.9(7) . . . . ?
C1 C2 C21 N5 109.0(8) . . . . ?
C3 C2 C21 N5 -75.5(10) . . . . ?
C23 N5 C21 C2 70.5(9) . . . . ?
C22 N5 C21 C2 -50.7(9) . . . . ?
C24 N5 C21 C2 -170.4(7) . . . . ?
C23 N5 C24 C25 -68.4(10) . . . . ?
C22 N5 C24 C25 52.1(10) . . . . ?
C21 N5 C24 C25 172.5(8) . . . . ?
N5 C24 C25 C26 176.1(8) . . . . ?
C24 C25 C26 C27 168.6(9) . . . . ?
C25 C26 C27 C28 179.3(9) . . . . ?
C26 C27 C28 C29 171.3(9) . . . . ?
C27 C28 C29 C30 -179.3(9) . . . . ?
C28 C29 C30 C31 178.6(9) . . . . ?
C29 C30 C31 C32 179.6(9) . . . . ?
C30 C31 C32 C33 178.4(9) . . . . ?
C31 C32 C33 C34 -178.1(8) . . . . ?
C32 C33 C34 C35 -179.6(9) . . . . ?
C10 C9 C36 N6 -85.4(9) . . . . ?
C8 C9 C36 N6 98.3(8) . . . . ?
C37 N6 C36 C9 -44.9(8) . . . . ?
C38 N6 C36 C9 75.9(8) . . . . ?
C39 N6 C36 C9 -162.3(7) . . . . ?
C37 N6 C39 C40 -172.3(7) . . . . ?
C38 N6 C39 C40 69.4(9) . . . . ?
C36 N6 C39 C40 -53.3(9) . . . . ?
N6 C39 C40 C41 -178.5(7) . . . . ?
C39 C40 C41 C42 -159.4(8) . . . . ?
C40 C41 C42 C43 -178.0(9) . . . . ?
C41 C42 C43 C44 -170.7(9) . . . . ?
C42 C43 C44 C45 178.9(10) . . . . ?
C43 C44 C45 C46 -175.9(10) . . . . ?
C44 C45 C46 C47 178.6(10) . . . . ?
C45 C46 C47 C48 179.5(10) . . . . ?
C46 C47 C48 C49 180.0(10) . . . . ?
C47 C48 C49 C50 179.8(11) . . . . ?
C13 C12 C51 N7 -88.9(10) . . . . ?
C11 C12 C51 N7 92.8(9) . . . . ?
C53 N7 C51 C12 61.5(9) . . . . ?
C52 N7 C51 C12 -58.9(9) . . . . ?
C54 N7 C51 C12 -176.8(7) . . . . ?
C53 N7 C54 C55 -54.9(10) . . . . ?
C52 N7 C54 C55 64.4(10) . . . . ?
C51 N7 C54 C55 -176.7(8) . . . . ?
N7 C54 C55 C56 -171.2(8) . . . . ?
C54 C55 C56 C57 172.4(9) . . . . ?
C55 C56 C57 C58 -176.0(9) . . . . ?
C56 C57 C58 C59 176.7(9) . . . . ?
C57 C58 C59 C60 179.5(10) . . . . ?
C58 C59 C60 C61 179.8(10) . . . . ?
C59 C60 C61 C62 179.9(10) . . . . ?
C60 C61 C62 C63 -179.4(10) . . . . ?
C61 C62 C63 C64 178.8(12) . . . . ?
C62 C63 C64 C65 -177.3(15) . . . . ?
C20 C19 C66 N8 -98.2(9) . . . . ?
C18 C19 C66 N8 84.9(10) . . . . ?
C67 N8 C66 C19 -62.7(9) . . . . ?
C68 N8 C66 C19 58.8(9) . . . . ?
C69 N8 C66 C19 176.3(7) . . . . ?
C67 N8 C69 C70 -68.7(10) . . . . ?
C68 N8 C69 C70 173.8(9) . . . . ?
C66 N8 C69 C70 53.2(10) . . . . ?
N8 C69 C70 C71 168.1(9) . . . . ?
C69 C70 C71 C72 169.6(12) . . . . ?
C70 C71 C72 C73 173.4(13) . . . . ?
C71 C72 C73 C74 169.5(14) . . . . ?
C72 C73 C74 C75 173.0(14) . . . . ?
C73 C74 C75 C76 179.8(14) . . . . ?
C74 C75 C76 C77 178.5(15) . . . . ?
C75 C76 C77 C78 175.8(15) . . . . ?
C76 C77 C78 C79 178.0(17) . . . . ?
C77 C78 C79 C80 -179.3(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        64.00
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         1.156
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.162
_exptl_crystal_recrystallization_method 'Vapour deposition'
####################################################################### 
# 
# 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_dm15272
_audit_block_doi                 10.5517/ccdc.csd.cc1mnww1
_database_code_depnum_ccdc_archive 'CCDC 1509634'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C6CE02197B 2017
_audit_update_record             
;
2016-10-13 deposited with the CCDC.
2017-08-24 downloaded from the CCDC.
;
_audit_creation_date             2015-11-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C80 H150 Cu2 N8 O4, 6(Br), 8(H2 O)'
_chemical_formula_sum            'C80 H166 Br6 Cu2 N8 O12'
_chemical_formula_weight         2038.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Br Br -0.6763 1.2805 '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'
N N 0.0311 0.0180 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   30.2435(5)
_cell_length_b                   9.4252(2)
_cell_length_c                   18.2742(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.5450(10)
_cell_angle_gamma                90
_cell_volume                     4966.75(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7455
_cell_measurement_temperature    130
_cell_measurement_theta_max      68.63
_cell_measurement_theta_min      3.07
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.788
_exptl_absorpt_correction_T_max  0.7532
_exptl_absorpt_correction_T_min  0.4104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1356 before and 0.0615 after correction. The Ratio of minimum to maximum transmission is 0.5449. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2132
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26082
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.592
_diffrn_reflns_theta_min         1.532
_diffrn_ambient_temperature      130
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7673
_reflns_number_total             8946
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.816
_refine_diff_density_min         -1.619
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         8946
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0562
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1005P)²+5.8132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1537
_refine_ls_wR_factor_ref         0.1608
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O1(H1)
2.b Free rotating group:
 O3(H3A,H3B), O4(H4A,H4B), O5(H5A,H5B), O6(H6A,H6B)
2.c Rotating group:
 O2(H2A,H2B)
2.d Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,
 H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B),
 C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C26(H26A,H26B), C29(H29A,H29B),
  C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,
 H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B),
 C39(H39A,H39B)
2.e Aromatic/amide H refined with riding coordinates:
 C1(H1A), C3(H3), C4(H4), C7(H7), C8(H8), C10(H10)
2.f Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C25(H25A,H25B,H25C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.49814(2) -0.13350(6) 0.46052(3) 0.01926(15) Uani 1 1 d . . . . .
O1 O 0.45574(8) -0.0029(3) 0.48735(15) 0.0242(5) Uani 1 1 d . . . . .
H1 H 0.4364 0.0260 0.4459 0.036 Uiso 1 1 d R . . . .
O2 O 0.49054(13) -0.0746(4) 0.3356(2) 0.0521(10) Uani 1 1 d . . . . .
H2A H 0.4854 0.0106 0.3159 0.078 Uiso 1 1 d GR . . . .
H2B H 0.4922 -0.1343 0.2999 0.078 Uiso 1 1 d GR . . . .
N1 N 0.45146(11) -0.2870(3) 0.42158(17) 0.0201(6) Uani 1 1 d . . . . .
N2 N 0.54170(10) -0.2894(3) 0.45124(16) 0.0200(6) Uani 1 1 d . . . . .
N3 N 0.29472(11) -0.3148(4) 0.29466(17) 0.0233(6) Uani 1 1 d . . . . .
N4 N 0.68527(10) -0.3307(4) 0.41021(16) 0.0212(6) Uani 1 1 d . . . . .
C1 C 0.40581(12) -0.2745(4) 0.4091(2) 0.0208(7) Uani 1 1 d . . . . .
H1A H 0.3938 -0.1874 0.4209 0.025 Uiso 1 1 calc R . . . .
C2 C 0.37535(12) -0.3855(4) 0.37915(19) 0.0207(7) Uani 1 1 d . . . . .
C3 C 0.39358(13) -0.5136(4) 0.3638(2) 0.0250(8) Uani 1 1 d . . . . .
H3 H 0.3738 -0.5920 0.3444 0.030 Uiso 1 1 calc R . . . .
C4 C 0.44129(13) -0.5253(4) 0.3772(2) 0.0252(8) Uani 1 1 d . . . . .
H4 H 0.4543 -0.6118 0.3667 0.030 Uiso 1 1 calc R . . . .
C5 C 0.46922(12) -0.4112(4) 0.40555(19) 0.0207(7) Uani 1 1 d . . . . .
C6 C 0.52025(12) -0.4122(4) 0.42245(18) 0.0190(7) Uani 1 1 d . . . . .
C7 C 0.54493(13) -0.5295(4) 0.41029(19) 0.0231(7) Uani 1 1 d . . . . .
H7 H 0.5294 -0.6154 0.3908 0.028 Uiso 1 1 calc R . . . .
C8 C 0.59270(13) -0.5186(4) 0.42719(19) 0.0233(7) Uani 1 1 d . . . . .
H8 H 0.6103 -0.5982 0.4203 0.028 Uiso 1 1 calc R . . . .
C9 C 0.61489(12) -0.3909(4) 0.45436(18) 0.0209(7) Uani 1 1 d . . . . .
C10 C 0.58780(12) -0.2786(4) 0.46606(19) 0.0203(7) Uani 1 1 d . . . . .
H10 H 0.6025 -0.1914 0.4852 0.024 Uiso 1 1 calc R . . . .
C11 C 0.32464(12) -0.3727(4) 0.37115(19) 0.0223(7) Uani 1 1 d . . . . .
H11A H 0.3211 -0.3100 0.4125 0.027 Uiso 1 1 calc R . . . .
H11B H 0.3128 -0.4676 0.3790 0.027 Uiso 1 1 calc R . . . .
C12 C 0.29529(13) -0.4132(5) 0.2304(2) 0.0287(8) Uani 1 1 d . . . . .
H12A H 0.3270 -0.4211 0.2274 0.043 Uiso 1 1 calc GR . . . .
H12B H 0.2750 -0.3756 0.1819 0.043 Uiso 1 1 calc GR . . . .
H12C H 0.2842 -0.5070 0.2400 0.043 Uiso 1 1 calc GR . . . .
C13 C 0.31192(14) -0.1718(5) 0.2781(3) 0.0327(9) Uani 1 1 d . . . . .
H13A H 0.3152 -0.1087 0.3220 0.049 Uiso 1 1 calc GR . . . .
H13B H 0.2897 -0.1308 0.2324 0.049 Uiso 1 1 calc GR . . . .
H13C H 0.3421 -0.1828 0.2690 0.049 Uiso 1 1 calc GR . . . .
C14 C 0.24557(13) -0.2946(4) 0.2992(2) 0.0273(8) Uani 1 1 d . . . . .
H14A H 0.2465 -0.2239 0.3397 0.033 Uiso 1 1 calc R . . . .
H14B H 0.2263 -0.2544 0.2498 0.033 Uiso 1 1 calc R . . . .
C15 C 0.22211(12) -0.4267(5) 0.3157(2) 0.0281(8) Uani 1 1 d . . . . .
H15A H 0.2416 -0.4717 0.3635 0.034 Uiso 1 1 calc R . . . .
H15B H 0.2179 -0.4954 0.2732 0.034 Uiso 1 1 calc R . . . .
C16 C 0.17495(13) -0.3870(5) 0.3245(2) 0.0319(9) Uani 1 1 d . . . . .
H16A H 0.1796 -0.3195 0.3677 0.038 Uiso 1 1 calc R . . . .
H16B H 0.1562 -0.3388 0.2772 0.038 Uiso 1 1 calc R . . . .
C17 C 0.14859(13) -0.5157(5) 0.3392(2) 0.0329(9) Uani 1 1 d . . . . .
H17A H 0.1677 -0.5651 0.3859 0.040 Uiso 1 1 calc R . . . .
H17B H 0.1434 -0.5822 0.2955 0.040 Uiso 1 1 calc R . . . .
C18 C 0.10190(14) -0.4768(6) 0.3498(3) 0.0376(10) Uani 1 1 d . . . . .
H18A H 0.1074 -0.4152 0.3956 0.045 Uiso 1 1 calc R . . . .
H18B H 0.0839 -0.4211 0.3047 0.045 Uiso 1 1 calc R . . . .
C19 C 0.07312(14) -0.6034(5) 0.3593(2) 0.0347(10) Uani 1 1 d . . . . .
H19A H 0.0912 -0.6605 0.4037 0.042 Uiso 1 1 calc R . . . .
H19B H 0.0667 -0.6639 0.3129 0.042 Uiso 1 1 calc R . . . .
C20 C 0.02729(14) -0.5607(5) 0.3716(3) 0.0377(10) Uani 1 1 d . . . . .
H20A H 0.0339 -0.5066 0.4201 0.045 Uiso 1 1 calc R . . . .
H20B H 0.0105 -0.4969 0.3293 0.045 Uiso 1 1 calc R . . . .
C21 C -0.00398(14) -0.6848(5) 0.3750(2) 0.0352(10) Uani 1 1 d . . . . .
H21A H 0.0130 -0.7501 0.4163 0.042 Uiso 1 1 calc R . . . .
H21B H -0.0115 -0.7374 0.3259 0.042 Uiso 1 1 calc R . . . .
C22 C -0.04887(14) -0.6402(6) 0.3894(3) 0.0392(11) Uani 1 1 d . . . . .
H22A H -0.0413 -0.5902 0.4393 0.047 Uiso 1 1 calc R . . . .
H22B H -0.0653 -0.5722 0.3490 0.047 Uiso 1 1 calc R . . . .
C23 C -0.08113(15) -0.7628(6) 0.3904(3) 0.0387(10) Uani 1 1 d . . . . .
H23A H -0.0644 -0.8315 0.4302 0.046 Uiso 1 1 calc R . . . .
H23B H -0.0889 -0.8118 0.3402 0.046 Uiso 1 1 calc R . . . .
C24 C -0.12604(15) -0.7208(6) 0.4061(3) 0.0457(13) Uani 1 1 d . . . . .
H24A H -0.1183 -0.6719 0.4564 0.055 Uiso 1 1 calc R . . . .
H24B H -0.1429 -0.6524 0.3663 0.055 Uiso 1 1 calc R . . . .
C25 C -0.15765(16) -0.8446(7) 0.4070(3) 0.0511(14) Uani 1 1 d . . . . .
H25A H -0.1653 -0.8941 0.3576 0.077 Uiso 1 1 calc GR . . . .
H25B H -0.1862 -0.8098 0.4157 0.077 Uiso 1 1 calc GR . . . .
H25C H -0.1419 -0.9102 0.4482 0.077 Uiso 1 1 calc GR . . . .
C26 C 0.66671(12) -0.3773(4) 0.47483(19) 0.0219(7) Uani 1 1 d . . . . .
H26A H 0.6807 -0.4703 0.4941 0.026 Uiso 1 1 calc R . . . .
H26B H 0.6772 -0.3084 0.5174 0.026 Uiso 1 1 calc R . . . .
C27 C 0.67062(13) -0.4350(4) 0.34534(19) 0.0255(8) Uani 1 1 d . . . . .
H27A H 0.6814 -0.5301 0.3642 0.038 Uiso 1 1 calc GR . . . .
H27B H 0.6841 -0.4079 0.3049 0.038 Uiso 1 1 calc GR . . . .
H27C H 0.6367 -0.4353 0.3245 0.038 Uiso 1 1 calc GR . . . .
C28 C 0.66731(14) -0.1871(5) 0.3812(2) 0.0300(8) Uani 1 1 d . . . . .
H28A H 0.6333 -0.1891 0.3633 0.045 Uiso 1 1 calc GR . . . .
H28B H 0.6790 -0.1604 0.3387 0.045 Uiso 1 1 calc GR . . . .
H28C H 0.6778 -0.1175 0.4228 0.045 Uiso 1 1 calc GR . . . .
C29 C 0.73788(12) -0.3304(5) 0.4453(2) 0.0278(8) Uani 1 1 d . . . . .
H29A H 0.7460 -0.2629 0.4888 0.033 Uiso 1 1 calc R . . . .
H29B H 0.7477 -0.4261 0.4663 0.033 Uiso 1 1 calc R . . . .
C30 C 0.76550(14) -0.2913(6) 0.3910(3) 0.0402(11) Uani 1 1 d . . . . .
H30A H 0.7563 -0.1954 0.3697 0.048 Uiso 1 1 calc R . . . .
H30B H 0.7584 -0.3594 0.3478 0.048 Uiso 1 1 calc R . . . .
C31 C 0.81732(14) -0.2934(6) 0.4327(2) 0.0363(10) Uani 1 1 d . . . . .
H31A H 0.8261 -0.3879 0.4561 0.044 Uiso 1 1 calc R . . . .
H31B H 0.8245 -0.2222 0.4745 0.044 Uiso 1 1 calc R . . . .
C32 C 0.84579(15) -0.2611(6) 0.3786(3) 0.0413(11) Uani 1 1 d . . . . .
H32A H 0.8342 -0.1723 0.3504 0.050 Uiso 1 1 calc R . . . .
H32B H 0.8413 -0.3385 0.3404 0.050 Uiso 1 1 calc R . . . .
C33 C 0.89754(14) -0.2452(6) 0.4200(2) 0.0369(10) Uani 1 1 d . . . . .
H33A H 0.9019 -0.1732 0.4610 0.044 Uiso 1 1 calc R . . . .
H33B H 0.9097 -0.3366 0.4446 0.044 Uiso 1 1 calc R . . . .
C34 C 0.92535(14) -0.2016(6) 0.3667(2) 0.0393(11) Uani 1 1 d . . . . .
H34A H 0.9113 -0.1150 0.3385 0.047 Uiso 1 1 calc R . . . .
H34B H 0.9231 -0.2778 0.3284 0.047 Uiso 1 1 calc R . . . .
C35 C 0.97647(13) -0.1726(6) 0.4077(2) 0.0347(9) Uani 1 1 d . . . . .
H35A H 0.9909 -0.2597 0.4350 0.042 Uiso 1 1 calc R . . . .
H35B H 0.9789 -0.0975 0.4465 0.042 Uiso 1 1 calc R . . . .
C36 C 1.00325(15) -0.1265(6) 0.3530(2) 0.0375(10) Uani 1 1 d . . . . .
H36A H 1.0017 -0.2034 0.3154 0.045 Uiso 1 1 calc R . . . .
H36B H 0.9879 -0.0420 0.3241 0.045 Uiso 1 1 calc R . . . .
C37 C 1.05389(14) -0.0914(5) 0.3929(2) 0.0356(10) Uani 1 1 d . . . . .
H37A H 1.0691 -0.1756 0.4223 0.043 Uiso 1 1 calc R . . . .
H37B H 1.0554 -0.0137 0.4300 0.043 Uiso 1 1 calc R . . . .
C38 C 1.08089(15) -0.0471(6) 0.3382(2) 0.0381(10) Uani 1 1 d . . . . .
H38A H 1.0798 -0.1253 0.3015 0.046 Uiso 1 1 calc R . . . .
H38B H 1.0655 0.0363 0.3083 0.046 Uiso 1 1 calc R . . . .
C39 C 1.13105(15) -0.0105(6) 0.3783(3) 0.0408(11) Uani 1 1 d . . . . .
H39A H 1.1467 -0.0943 0.4076 0.049 Uiso 1 1 calc R . . . .
H39B H 1.1323 0.0669 0.4155 0.049 Uiso 1 1 calc R . . . .
C40 C 1.15752(18) 0.0358(7) 0.3231(3) 0.0524(13) Uani 1 1 d . . . . .
H40A H 1.1555 -0.0388 0.2848 0.079 Uiso 1 1 calc GR . . . .
H40B H 1.1901 0.0522 0.3518 0.079 Uiso 1 1 calc GR . . . .
H40C H 1.1439 0.1236 0.2971 0.079 Uiso 1 1 calc GR . . . .
Br1 Br 0.28974(2) 0.22217(4) 0.32829(2) 0.02750(13) Uani 1 1 d . . . . .
Br2 Br 0.45526(2) 0.21684(5) 0.24812(2) 0.03535(15) Uani 1 1 d . . . . .
Br3 Br 0.26717(2) -0.23283(6) 0.02434(3) 0.04162(15) Uani 1 1 d . . . . .
O3 O 0.32375(14) -0.0282(5) 0.4629(2) 0.0569(10) Uani 1 1 d . . . . .
H3A H 0.3069 -0.0853 0.4787 0.085 Uiso 1 1 d G . . . .
H3B H 0.3066 0.0302 0.4314 0.085 Uiso 1 1 d G . . . .
O4 O 0.59522(13) 0.2540(6) 0.2748(2) 0.0595(11) Uani 1 1 d . . . . .
H4A H 0.5885 0.1819 0.2992 0.089 Uiso 1 1 d G . . . .
H4B H 0.5702 0.3026 0.2535 0.089 Uiso 1 1 d G . . . .
O5 O 0.60625(10) 0.5898(4) 0.14494(18) 0.0409(8) Uani 1 1 d . . . . .
H5A H 0.5932 0.6260 0.1770 0.061 Uiso 1 1 d G . . . .
H5B H 0.6321 0.6343 0.1489 0.061 Uiso 1 1 d G . . . .
O6 O 0.40560(14) 0.6185(5) 0.0857(2) 0.0585(10) Uani 1 1 d . . . . .
H6A H 0.3818 0.5947 0.0473 0.088 Uiso 1 1 d G . . . .
H6B H 0.4309 0.5890 0.0774 0.088 Uiso 1 1 d G . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu1 2.8860(10) 3_656 ?
Cu1 O1 1.944(2) . ?
Cu1 O1 1.925(3) 3_656 ?
Cu1 O2 2.293(3) . ?
Cu1 N1 1.997(3) . ?
Cu1 N2 2.014(3) . ?
O1 Cu1 1.925(3) 3_656 ?
O1 H1 0.8500 . ?
O2 H2A 0.8738 . ?
O2 H2B 0.8734 . ?
N1 C1 1.335(5) . ?
N1 C5 1.356(5) . ?
N2 C6 1.353(5) . ?
N2 C10 1.342(5) . ?
N3 C11 1.519(4) . ?
N3 C12 1.500(5) . ?
N3 C13 1.509(5) . ?
N3 C14 1.525(5) . ?
N4 C26 1.518(4) . ?
N4 C27 1.501(5) . ?
N4 C28 1.495(5) . ?
N4 C29 1.525(4) . ?
C1 H1A 0.9500 . ?
C1 C2 1.392(5) . ?
C2 C3 1.391(5) . ?
C2 C11 1.501(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.369(5) . ?
C5 C6 1.480(5) . ?
C6 C7 1.389(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.395(5) . ?
C9 C10 1.393(5) . ?
C9 C26 1.503(5) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.508(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.529(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.519(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.526(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.518(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.524(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.517(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.518(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.516(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.523(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.512(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.522(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.522(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.525(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.526(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.522(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.526(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.527(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.521(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.528(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.513(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.529(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O3 H3A 0.8499 . ?
O3 H3B 0.8507 . ?
O4 H4A 0.8704 . ?
O4 H4B 0.8697 . ?
O5 H5A 0.8698 . ?
O5 H5B 0.8703 . ?
O6 H6A 0.8701 . ?
O6 H6B 0.8702 . ?

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
O1 Cu1 Cu1 42.01(7) 3_656 3_656 ?
O1 Cu1 Cu1 41.50(8) . 3_656 ?
O1 Cu1 O1 83.50(11) 3_656 . ?
O1 Cu1 O2 99.87(14) 3_656 . ?
O1 Cu1 O2 102.83(11) . . ?
O1 Cu1 N1 171.64(12) 3_656 . ?
O1 Cu1 N1 95.70(12) . . ?
O1 Cu1 N2 97.72(12) 3_656 . ?
O1 Cu1 N2 168.80(12) . . ?
O2 Cu1 Cu1 105.30(10) . 3_656 ?
N1 Cu1 Cu1 136.61(9) . 3_656 ?
N1 Cu1 O2 88.43(14) . . ?
N1 Cu1 N2 81.46(13) . . ?
N2 Cu1 Cu1 138.61(9) . 3_656 ?
N2 Cu1 O2 87.98(12) . . ?
Cu1 O1 Cu1 96.50(11) 3_656 . ?
Cu1 O1 H1 107.9 . . ?
Cu1 O1 H1 115.3 3_656 . ?
Cu1 O2 H2A 125.7 . . ?
Cu1 O2 H2B 125.2 . . ?
H2A O2 H2B 109.2 . . ?
C1 N1 Cu1 125.5(3) . . ?
C1 N1 C5 119.7(3) . . ?
C5 N1 Cu1 114.8(2) . . ?
C6 N2 Cu1 114.1(2) . . ?
C10 N2 Cu1 126.4(3) . . ?
C10 N2 C6 119.4(3) . . ?
C11 N3 C14 108.4(3) . . ?
C12 N3 C11 110.7(3) . . ?
C12 N3 C13 108.0(3) . . ?
C12 N3 C14 111.2(3) . . ?
C13 N3 C11 111.1(3) . . ?
C13 N3 C14 107.4(3) . . ?
C26 N4 C29 104.9(3) . . ?
C27 N4 C26 109.5(3) . . ?
C27 N4 C29 110.8(3) . . ?
C28 N4 C26 111.0(3) . . ?
C28 N4 C27 108.9(3) . . ?
C28 N4 C29 111.7(3) . . ?
N1 C1 H1A 119.0 . . ?
N1 C1 C2 121.9(3) . . ?
C2 C1 H1A 119.0 . . ?
C1 C2 C11 120.9(3) . . ?
C3 C2 C1 118.4(3) . . ?
C3 C2 C11 120.4(3) . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.0(3) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 121.4(3) . . ?
N1 C5 C6 114.6(3) . . ?
C4 C5 C6 124.0(3) . . ?
N2 C6 C5 115.1(3) . . ?
N2 C6 C7 121.7(3) . . ?
C7 C6 C5 123.3(3) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 C6 118.6(4) . . ?
C8 C7 H7 120.7 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0(3) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C26 121.0(3) . . ?
C10 C9 C8 117.9(3) . . ?
C10 C9 C26 121.0(3) . . ?
N2 C10 C9 122.3(3) . . ?
N2 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
N3 C11 H11A 108.5 . . ?
N3 C11 H11B 108.5 . . ?
C2 C11 N3 115.2(3) . . ?
C2 C11 H11A 108.5 . . ?
C2 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 H14A 108.4 . . ?
N3 C14 H14B 108.4 . . ?
H14A C14 H14B 107.4 . . ?
C15 C14 N3 115.7(3) . . ?
C15 C14 H14A 108.4 . . ?
C15 C14 H14B 108.4 . . ?
C14 C15 H15A 109.8 . . ?
C14 C15 H15B 109.8 . . ?
C14 C15 C16 109.3(4) . . ?
H15A C15 H15B 108.3 . . ?
C16 C15 H15A 109.8 . . ?
C16 C15 H15B 109.8 . . ?
C15 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 C15 112.3(4) . . ?
C17 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
C16 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
C16 C17 C18 112.7(4) . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
C17 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 C17 114.2(4) . . ?
C19 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
C18 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
C18 C19 C20 112.8(4) . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
C19 C20 H20A 108.7 . . ?
C19 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C21 C20 C19 114.1(4) . . ?
C21 C20 H20A 108.7 . . ?
C21 C20 H20B 108.7 . . ?
C20 C21 H21A 108.9 . . ?
C20 C21 H21B 108.9 . . ?
C20 C21 C22 113.3(4) . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
C21 C22 H22A 108.8 . . ?
C21 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 C21 113.8(4) . . ?
C23 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
C22 C23 H23A 108.6 . . ?
C22 C23 H23B 108.6 . . ?
C22 C23 C24 114.7(4) . . ?
H23A C23 H23B 107.6 . . ?
C24 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
C23 C24 H24A 108.8 . . ?
C23 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C25 C24 C23 113.8(5) . . ?
C25 C24 H24A 108.8 . . ?
C25 C24 H24B 108.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 H26A 108.4 . . ?
N4 C26 H26B 108.4 . . ?
C9 C26 N4 115.7(3) . . ?
C9 C26 H26A 108.4 . . ?
C9 C26 H26B 108.4 . . ?
H26A C26 H26B 107.4 . . ?
N4 C27 H27A 109.5 . . ?
N4 C27 H27B 109.5 . . ?
N4 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 H28A 109.5 . . ?
N4 C28 H28B 109.5 . . ?
N4 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C29 H29A 108.3 . . ?
N4 C29 H29B 108.3 . . ?
H29A C29 H29B 107.4 . . ?
C30 C29 N4 115.8(3) . . ?
C30 C29 H29A 108.3 . . ?
C30 C29 H29B 108.3 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 C31 110.8(3) . . ?
H30A C30 H30B 108.1 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C30 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
C30 C31 C32 111.8(3) . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 H31A 109.3 . . ?
C32 C31 H31B 109.3 . . ?
C31 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
C31 C32 C33 113.2(4) . . ?
H32A C32 H32B 107.8 . . ?
C33 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
C32 C33 H33A 109.0 . . ?
C32 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C34 C33 C32 113.0(4) . . ?
C34 C33 H33A 109.0 . . ?
C34 C33 H33B 109.0 . . ?
C33 C34 H34A 108.7 . . ?
C33 C34 H34B 108.7 . . ?
C33 C34 C35 114.1(4) . . ?
H34A C34 H34B 107.6 . . ?
C35 C34 H34A 108.7 . . ?
C35 C34 H34B 108.7 . . ?
C34 C35 H35A 109.0 . . ?
C34 C35 H35B 109.0 . . ?
C34 C35 C36 112.9(3) . . ?
H35A C35 H35B 107.8 . . ?
C36 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
C35 C36 H36A 108.8 . . ?
C35 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
C37 C36 C35 113.8(3) . . ?
C37 C36 H36A 108.8 . . ?
C37 C36 H36B 108.8 . . ?
C36 C37 H37A 108.8 . . ?
C36 C37 H37B 108.8 . . ?
C36 C37 C38 113.9(4) . . ?
H37A C37 H37B 107.7 . . ?
C38 C37 H37A 108.8 . . ?
C38 C37 H37B 108.8 . . ?
C37 C38 H38A 108.8 . . ?
C37 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
C39 C38 C37 113.6(4) . . ?
C39 C38 H38A 108.8 . . ?
C39 C38 H38B 108.8 . . ?
C38 C39 H39A 109.0 . . ?
C38 C39 H39B 109.0 . . ?
C38 C39 C40 113.1(4) . . ?
H39A C39 H39B 107.8 . . ?
C40 C39 H39A 109.0 . . ?
C40 C39 H39B 109.0 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
H3A O3 H3B 109.4 . . ?
H4A O4 H4B 109.5 . . ?
H5A O5 H5B 109.5 . . ?
H6A O6 H6B 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O5 0.85 1.87 2.718(4) 179.8 2_645
O4 H4A O6 0.87 2.14 2.858(6) 139.3 2_645
O6 H6B O1 0.87 2.16 2.892(4) 141.2 4_565

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C1 C2 177.6(3) . . . . ?
Cu1 N1 C5 C4 -178.9(3) . . . . ?
Cu1 N1 C5 C6 2.1(4) . . . . ?
Cu1 N2 C6 C5 -1.9(4) . . . . ?
Cu1 N2 C6 C7 178.3(2) . . . . ?
Cu1 N2 C10 C9 -176.8(2) . . . . ?
N1 C1 C2 C3 1.5(5) . . . . ?
N1 C1 C2 C11 175.3(3) . . . . ?
N1 C5 C6 N2 -0.1(4) . . . . ?
N1 C5 C6 C7 179.7(3) . . . . ?
N2 C6 C7 C8 -1.0(5) . . . . ?
N3 C14 C15 C16 175.7(3) . . . . ?
N4 C29 C30 C31 179.5(4) . . . . ?
C1 N1 C5 C4 -0.5(5) . . . . ?
C1 N1 C5 C6 -179.5(3) . . . . ?
C1 C2 C3 C4 -1.4(5) . . . . ?
C1 C2 C11 N3 91.0(4) . . . . ?
C2 C3 C4 C5 0.4(5) . . . . ?
C3 C2 C11 N3 -95.3(4) . . . . ?
C3 C4 C5 N1 0.6(5) . . . . ?
C3 C4 C5 C6 179.5(3) . . . . ?
C4 C5 C6 N2 -179.1(3) . . . . ?
C4 C5 C6 C7 0.7(5) . . . . ?
C5 N1 C1 C2 -0.5(5) . . . . ?
C5 C6 C7 C8 179.2(3) . . . . ?
C6 N2 C10 C9 -1.4(5) . . . . ?
C6 C7 C8 C9 -1.3(5) . . . . ?
C7 C8 C9 C10 2.1(5) . . . . ?
C7 C8 C9 C26 178.6(3) . . . . ?
C8 C9 C10 N2 -0.9(5) . . . . ?
C8 C9 C26 N4 90.1(4) . . . . ?
C10 N2 C6 C5 -177.9(3) . . . . ?
C10 N2 C6 C7 2.3(5) . . . . ?
C10 C9 C26 N4 -93.6(4) . . . . ?
C11 N3 C14 C15 -59.7(4) . . . . ?
C11 C2 C3 C4 -175.2(3) . . . . ?
C12 N3 C11 C2 63.5(4) . . . . ?
C12 N3 C14 C15 62.2(4) . . . . ?
C13 N3 C11 C2 -56.5(4) . . . . ?
C13 N3 C14 C15 -179.8(3) . . . . ?
C14 N3 C11 C2 -174.3(3) . . . . ?
C14 C15 C16 C17 178.5(3) . . . . ?
C15 C16 C17 C18 178.8(3) . . . . ?
C16 C17 C18 C19 176.1(3) . . . . ?
C17 C18 C19 C20 178.6(3) . . . . ?
C18 C19 C20 C21 175.4(4) . . . . ?
C19 C20 C21 C22 178.4(4) . . . . ?
C20 C21 C22 C23 178.1(4) . . . . ?
C21 C22 C23 C24 179.1(4) . . . . ?
C22 C23 C24 C25 -179.9(4) . . . . ?
C26 N4 C29 C30 178.1(4) . . . . ?
C26 C9 C10 N2 -177.3(3) . . . . ?
C27 N4 C26 C9 -59.2(4) . . . . ?
C27 N4 C29 C30 60.0(5) . . . . ?
C28 N4 C26 C9 61.1(4) . . . . ?
C28 N4 C29 C30 -61.6(5) . . . . ?
C29 N4 C26 C9 -178.2(3) . . . . ?
C29 C30 C31 C32 177.4(4) . . . . ?
C30 C31 C32 C33 173.3(5) . . . . ?
C31 C32 C33 C34 -175.5(5) . . . . ?
C32 C33 C34 C35 175.0(5) . . . . ?
C33 C34 C35 C36 -179.0(4) . . . . ?
C34 C35 C36 C37 177.7(4) . . . . ?
C35 C36 C37 C38 179.3(4) . . . . ?
C36 C37 C38 C39 179.2(4) . . . . ?
C37 C38 C39 C40 -179.2(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
