# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# 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_2
_audit_block_doi                 10.5517/cc1j4sdv
_database_code_depnum_ccdc_archive 'CCDC 1404777'
_audit_update_record             
;
2015-06-03 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H50 N10 O16 Zn4'
_chemical_formula_weight         1716.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Zn Zn 0.2839 1.4301 '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                   17.855(4)
_cell_length_b                   19.680(4)
_cell_length_c                   20.206(4)
_cell_angle_alpha                65.56(3)
_cell_angle_beta                 66.40(3)
_cell_angle_gamma                64.63(3)
_cell_volume                     5621.5(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5537
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      23.00

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.014
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1744
_exptl_absorpt_coefficient_mu    0.895
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            43014
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_sigmaI/netI    0.0900
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         25.00
_reflns_number_total             19745
_reflns_number_gt                11395
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          SQUEEZE

_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)+(0.0670P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         19745
_refine_ls_number_parameters     1055
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1342
_refine_ls_wR_factor_gt          0.1244
_refine_ls_goodness_of_fit_ref   0.892
_refine_ls_restrained_S_all      0.892
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.4910(5) 0.6573(6) 1.0727(5) 0.047(2) Uani 0.50 1 d PD . 1
O1' O 0.4591(7) 0.7115(6) 1.1045(6) 0.127(4) Uani 0.50 1 d P . 2
O2' O 0.5273(10) 0.6027(7) 1.0889(6) 0.098(4) Uani 0.50 1 d P . 2
O2 O 0.5552(4) 0.5754(3) 1.1621(4) 0.0618(18) Uani 0.50 1 d PD . 1
O3 O 0.8862(2) 0.74685(16) 0.87720(18) 0.0554(8) Uani 1 1 d . . .
O4 O 0.8033(2) 0.84259(16) 0.93076(17) 0.0599(9) Uani 1 1 d . . .
O5 O 1.2584(2) 0.5867(2) 1.1384(2) 0.0841(12) Uani 1 1 d . . .
O6 O 1.33565(19) 0.66502(16) 1.06525(16) 0.0512(8) Uani 1 1 d . . .
O7 O 0.9517(2) 0.86116(18) 0.92891(18) 0.0616(9) Uani 1 1 d . . .
O8 O 1.03505(19) 0.78101(17) 0.85956(18) 0.0559(8) Uani 1 1 d . . .
O9 O 1.32626(19) 1.08389(15) 0.59636(17) 0.0515(8) Uani 1 1 d . . .
O10 O 1.2529(2) 1.17639(18) 0.51666(19) 0.0673(10) Uani 1 1 d . . .
O11 O 0.9416(2) 0.98858(17) 0.79862(17) 0.0585(9) Uani 1 1 d . . .
O12 O 1.00402(18) 0.90688(15) 0.72834(16) 0.0492(8) Uani 1 1 d . . .
O13 O 0.5639(3) 1.1488(2) 0.5135(2) 0.0920(13) Uani 1 1 d . . .
O14 O 0.4965(2) 1.06805(19) 0.5988(2) 0.0706(10) Uani 1 1 d . . .
O15 O 0.85746(18) 0.87358(15) 0.74493(17) 0.0497(8) Uani 1 1 d . . .
O16 O 0.79215(19) 0.97059(17) 0.79895(18) 0.0568(8) Uani 1 1 d . . .
N1 N 1.0322(2) 0.74088(16) 0.72621(18) 0.0384(8) Uani 1 1 d . . .
N2 N 1.3618(2) 0.25172(16) 0.54422(18) 0.0377(8) Uani 1 1 d . . .
N3 N 1.3541(2) 0.59019(16) 0.24325(18) 0.0363(8) Uani 1 1 d . . .
N4 N 1.2035(2) 0.51651(16) 0.60257(18) 0.0473(10) Uani 1 1 d . . .
H4B H 1.1912 0.4867 0.6481 0.057 Uiso 1 1 calc R . .
N5 N 1.2075(2) 0.62498(17) 0.50617(19) 0.0499(10) Uani 1 1 d . . .
N6 N 0.7848(2) 1.00183(17) 0.94160(18) 0.0402(8) Uani 1 1 d . . .
N7 N 0.4583(2) 1.14434(16) 1.42837(17) 0.0333(8) Uani 1 1 d . . .
N8 N 0.4568(2) 1.48317(16) 1.13155(18) 0.0380(8) Uani 1 1 d . . .
N9 N 0.6075(3) 1.22188(17) 1.06878(19) 0.0570(12) Uani 1 1 d . . .
H9B H 0.6141 1.2523 1.0231 0.068 Uiso 1 1 calc R . .
N10 N 0.6156(3) 1.11210(16) 1.16443(19) 0.0559(11) Uani 1 1 d . . .
C1 C 0.5544(6) 0.6252(7) 1.1004(5) 0.041(3) Uani 0.50 1 d PDU . 1
C1' C 0.5274(15) 0.6631(10) 1.0864(10) 0.068(4) Uani 0.50 1 d PU . 2
C2 C 0.6202(4) 0.6697(4) 1.0531(3) 0.0808(18) Uani 1 1 d . . .
C3 C 0.6041(4) 0.7459(4) 1.0142(4) 0.093(2) Uani 1 1 d . . .
H3A H 0.5474 0.7770 1.0145 0.112 Uiso 1 1 calc R . .
C4 C 0.6705(3) 0.7807(3) 0.9725(3) 0.0841(18) Uani 1 1 d . . .
H4A H 0.6569 0.8341 0.9466 0.101 Uiso 1 1 calc R . .
C5 C 0.7540(3) 0.7364(3) 0.9700(2) 0.0499(12) Uani 1 1 d . . .
C6 C 0.7743(3) 0.6552(3) 1.0113(3) 0.0588(13) Uani 1 1 d . . .
C7 C 0.7047(4) 0.6227(3) 1.0532(3) 0.0699(16) Uani 1 1 d . . .
C8 C 0.7281(6) 0.5407(4) 1.0968(4) 0.115(3) Uani 1 1 d . . .
H8A H 0.6855 0.5169 1.1266 0.138 Uiso 1 1 calc R . .
C9 C 0.8132(8) 0.4975(5) 1.0946(5) 0.150(4) Uani 1 1 d . . .
H9A H 0.8272 0.4443 1.1210 0.180 Uiso 1 1 calc R . .
C10 C 0.8779(5) 0.5310(4) 1.0546(4) 0.131(3) Uani 1 1 d . . .
H10A H 0.9344 0.5007 1.0555 0.157 Uiso 1 1 calc R . .
C11 C 0.8600(4) 0.6069(3) 1.0144(3) 0.088(2) Uani 1 1 d . . .
H11A H 0.9046 0.6287 0.9878 0.106 Uiso 1 1 calc R . .
C12 C 0.8209(3) 0.7779(3) 0.9227(2) 0.0462(11) Uani 1 1 d . . .
C13 C 1.2695(3) 0.6442(3) 1.0852(3) 0.0487(11) Uani 1 1 d . . .
C14 C 1.2070(3) 0.6913(2) 1.0382(2) 0.0462(11) Uani 1 1 d . . .
C15 C 1.2063(3) 0.6631(3) 0.9889(3) 0.0654(15) Uani 1 1 d . . .
H15A H 1.2472 0.6158 0.9818 0.079 Uiso 1 1 calc R . .
C16 C 1.1452(3) 0.7033(3) 0.9477(3) 0.0619(14) Uani 1 1 d . . .
H16A H 1.1461 0.6818 0.9141 0.074 Uiso 1 1 calc R . .
C17 C 1.0846(3) 0.7729(2) 0.9555(2) 0.0431(10) Uani 1 1 d . . .
C18 C 1.0840(3) 0.8064(2) 1.0061(2) 0.0444(11) Uani 1 1 d . . .
C19 C 1.1457(3) 0.7642(2) 1.0489(2) 0.0471(11) Uani 1 1 d . . .
C20 C 1.1446(3) 0.7953(3) 1.1018(3) 0.0649(14) Uani 1 1 d . . .
H20A H 1.1847 0.7676 1.1298 0.078 Uiso 1 1 calc R . .
C21 C 1.0864(4) 0.8641(3) 1.1117(3) 0.0857(19) Uani 1 1 d . . .
H21A H 1.0868 0.8840 1.1460 0.103 Uiso 1 1 calc R . .
C22 C 1.0258(4) 0.9053(3) 1.0709(4) 0.0848(19) Uani 1 1 d . . .
H22A H 0.9853 0.9524 1.0789 0.102 Uiso 1 1 calc R . .
C23 C 1.0240(3) 0.8789(2) 1.0201(3) 0.0672(15) Uani 1 1 d . . .
H23A H 0.9826 0.9085 0.9934 0.081 Uiso 1 1 calc R . .
C24 C 1.0186(3) 0.8088(2) 0.9115(2) 0.0420(10) Uani 1 1 d . . .
C25 C 1.2620(3) 1.1153(2) 0.5699(3) 0.0467(11) Uani 1 1 d . . .
C26 C 1.1933(3) 1.0759(2) 0.6108(2) 0.0403(10) Uani 1 1 d . . .
C27 C 1.1764(3) 1.0467(2) 0.6876(3) 0.0525(12) Uani 1 1 d . . .
H27A H 1.2096 1.0488 0.7119 0.063 Uiso 1 1 calc R . .
C28 C 1.1093(3) 1.0132(2) 0.7307(2) 0.0501(11) Uani 1 1 d . . .
H28A H 1.0976 0.9947 0.7830 0.060 Uiso 1 1 calc R . .
C29 C 1.0615(3) 1.0077(2) 0.6958(2) 0.0369(10) Uani 1 1 d . . .
C30 C 1.0776(3) 1.0378(2) 0.6151(2) 0.0400(10) Uani 1 1 d . . .
C31 C 1.1443(3) 1.0725(2) 0.5724(2) 0.0405(10) Uani 1 1 d . . .
C32 C 1.1592(3) 1.1010(3) 0.4933(3) 0.0584(13) Uani 1 1 d . . .
H32A H 1.2032 1.1232 0.4642 0.070 Uiso 1 1 calc R . .
C33 C 1.1115(4) 1.0969(3) 0.4590(3) 0.0748(16) Uani 1 1 d . . .
H33A H 1.1236 1.1152 0.4066 0.090 Uiso 1 1 calc R . .
C34 C 1.0436(4) 1.0655(3) 0.5010(3) 0.0754(16) Uani 1 1 d . . .
H34A H 1.0093 1.0649 0.4768 0.090 Uiso 1 1 calc R . .
C35 C 1.0278(3) 1.0359(2) 0.5774(3) 0.0545(12) Uani 1 1 d . . .
H35A H 0.9834 1.0140 0.6050 0.065 Uiso 1 1 calc R . .
C36 C 0.9968(3) 0.9645(2) 0.7439(2) 0.0379(10) Uani 1 1 d . . .
C37 C 0.5566(3) 1.0934(3) 0.5727(3) 0.0573(13) Uani 1 1 d . . .
C38 C 0.6236(3) 1.0555(2) 0.6166(3) 0.0493(11) Uani 1 1 d . . .
C39 C 0.6349(3) 0.9794(3) 0.6603(3) 0.0646(14) Uani 1 1 d . . .
H39A H 0.6023 0.9524 0.6614 0.078 Uiso 1 1 calc R . .
C40 C 0.6943(3) 0.9406(3) 0.7038(3) 0.0604(14) Uani 1 1 d . . .
H40A H 0.7007 0.8884 0.7327 0.072 Uiso 1 1 calc R . .
C41 C 0.7425(3) 0.9785(2) 0.7039(2) 0.0429(10) Uani 1 1 d . . .
C42 C 0.7338(3) 1.0582(2) 0.6577(2) 0.0417(10) Uani 1 1 d . . .
C43 C 0.6746(3) 1.0959(2) 0.6134(2) 0.0470(11) Uani 1 1 d . . .
C44 C 0.6689(3) 1.1754(2) 0.5671(3) 0.0624(14) Uani 1 1 d . . .
H44A H 0.6300 1.2019 0.5379 0.075 Uiso 1 1 calc R . .
C45 C 0.7179(4) 1.2123(3) 0.5648(3) 0.0756(16) Uani 1 1 d . . .
H45A H 0.7126 1.2639 0.5347 0.091 Uiso 1 1 calc R . .
C46 C 0.7769(4) 1.1732(3) 0.6075(3) 0.0740(16) Uani 1 1 d . . .
H46A H 0.8119 1.1989 0.6045 0.089 Uiso 1 1 calc R . .
C47 C 0.7848(3) 1.0990(3) 0.6532(3) 0.0569(13) Uani 1 1 d . . .
H47A H 0.8240 1.0747 0.6820 0.068 Uiso 1 1 calc R . .
C48 C 0.8022(3) 0.9379(2) 0.7524(2) 0.0406(10) Uani 1 1 d . . .
C49 C 1.0563(3) 0.7710(2) 0.6521(2) 0.0552(13) Uani 1 1 d . . .
H49A H 1.0395 0.8254 0.6317 0.066 Uiso 1 1 calc R . .
C50 C 1.1053(3) 0.7251(2) 0.6037(2) 0.0596(14) Uani 1 1 d . . .
H50A H 1.1213 0.7488 0.5519 0.072 Uiso 1 1 calc R . .
C51 C 1.1306(3) 0.6438(2) 0.6325(2) 0.0461(12) Uani 1 1 d . . .
C52 C 1.1049(3) 0.6127(2) 0.7097(2) 0.0679(16) Uani 1 1 d . . .
H52A H 1.1202 0.5585 0.7316 0.082 Uiso 1 1 calc R . .
C53 C 1.0565(3) 0.6624(2) 0.7539(2) 0.0578(14) Uani 1 1 d . . .
H53A H 1.0397 0.6404 0.8059 0.069 Uiso 1 1 calc R . .
C54 C 1.1808(3) 0.5964(2) 0.5804(2) 0.0469(12) Uani 1 1 d . . .
C55 C 1.2846(3) 0.2766(2) 0.5903(2) 0.0518(13) Uani 1 1 d . . .
H55A H 1.2555 0.2405 0.6230 0.062 Uiso 1 1 calc R . .
C56 C 1.2464(3) 0.3539(2) 0.5913(2) 0.0515(13) Uani 1 1 d . . .
H56A H 1.1926 0.3692 0.6244 0.062 Uiso 1 1 calc R . .
C57 C 1.2885(3) 0.4084(2) 0.5429(2) 0.0415(11) Uani 1 1 d . . .
C58 C 1.3695(3) 0.3822(2) 0.4954(2) 0.0444(11) Uani 1 1 d . . .
H58A H 1.4003 0.4168 0.4621 0.053 Uiso 1 1 calc R . .
C59 C 1.4028(3) 0.3044(2) 0.4987(2) 0.0414(10) Uani 1 1 d . . .
H59A H 1.4573 0.2871 0.4673 0.050 Uiso 1 1 calc R . .
C60 C 1.2495(3) 0.4924(2) 0.5394(2) 0.0438(11) Uani 1 1 d . . .
C61 C 1.2503(3) 0.5603(2) 0.4799(2) 0.0417(11) Uani 1 1 d . . .
C62 C 1.2858(3) 0.5704(2) 0.3989(2) 0.0372(10) Uani 1 1 d . . .
C63 C 1.3211(3) 0.6303(2) 0.3505(2) 0.0548(13) Uani 1 1 d . . .
H63A H 1.3222 0.6653 0.3697 0.066 Uiso 1 1 calc R . .
C64 C 1.3541(3) 0.6382(2) 0.2755(2) 0.0519(12) Uani 1 1 d . . .
H64A H 1.3778 0.6785 0.2447 0.062 Uiso 1 1 calc R . .
C65 C 1.3179(3) 0.5333(2) 0.2895(2) 0.0414(10) Uani 1 1 d . . .
H65A H 1.3156 0.5003 0.2687 0.050 Uiso 1 1 calc R . .
C66 C 1.2840(3) 0.5219(2) 0.3662(2) 0.0410(10) Uani 1 1 d . . .
H66A H 1.2600 0.4816 0.3960 0.049 Uiso 1 1 calc R . .
C67 C 0.7855(3) 0.9743(2) 1.0139(3) 0.0584(14) Uani 1 1 d . . .
H67A H 0.8189 0.9227 1.0315 0.070 Uiso 1 1 calc R . .
C68 C 0.7392(3) 1.0187(2) 1.0635(2) 0.0674(16) Uani 1 1 d . . .
H68A H 0.7413 0.9977 1.1135 0.081 Uiso 1 1 calc R . .
C69 C 0.6890(3) 1.0959(2) 1.0371(2) 0.0508(12) Uani 1 1 d . . .
C70 C 0.6875(3) 1.1239(2) 0.9633(2) 0.0565(14) Uani 1 1 d . . .
H70A H 0.6544 1.1752 0.9443 0.068 Uiso 1 1 calc R . .
C71 C 0.7358(3) 1.0753(2) 0.9168(2) 0.0478(12) Uani 1 1 d . . .
H71A H 0.7340 1.0947 0.8668 0.057 Uiso 1 1 calc R . .
C72 C 0.6379(3) 1.1422(2) 1.0909(2) 0.0559(14) Uani 1 1 d . . .
C73 C 0.5329(3) 1.0935(2) 1.4009(2) 0.0413(11) Uani 1 1 d . . .
H73A H 0.5611 1.0510 1.4350 0.050 Uiso 1 1 calc R . .
C74 C 0.5692(3) 1.1011(2) 1.3260(2) 0.0480(12) Uani 1 1 d . . .
H74A H 0.6204 1.0639 1.3097 0.058 Uiso 1 1 calc R . .
C75 C 0.5296(3) 1.1642(2) 1.2740(2) 0.0459(11) Uani 1 1 d . . .
C76 C 0.4505(3) 1.2162(2) 1.3018(2) 0.0482(12) Uani 1 1 d . . .
H76A H 0.4204 1.2582 1.2688 0.058 Uiso 1 1 calc R . .
C77 C 0.4182(3) 1.2043(2) 1.3777(2) 0.0449(11) Uani 1 1 d . . .
H77A H 0.3658 1.2394 1.3956 0.054 Uiso 1 1 calc R . .
C78 C 0.5681(3) 1.1748(2) 1.1926(2) 0.0521(13) Uani 1 1 d . . .
C79 C 0.5642(3) 1.2443(2) 1.1331(2) 0.0511(13) Uani 1 1 d . . .
C80 C 0.5272(3) 1.3276(2) 1.1317(2) 0.0445(11) Uani 1 1 d . . .
C81 C 0.5419(3) 1.3527(2) 1.1774(3) 0.0552(13) Uani 1 1 d . . .
H81A H 0.5761 1.3172 1.2098 0.066 Uiso 1 1 calc R . .
C82 C 0.5067(3) 1.4298(2) 1.1760(3) 0.0548(13) Uani 1 1 d . . .
H82A H 0.5181 1.4457 1.2075 0.066 Uiso 1 1 calc R . .
C83 C 0.4428(3) 1.4593(2) 1.0863(2) 0.0488(12) Uani 1 1 d . . .
H83A H 0.4082 1.4961 1.0546 0.059 Uiso 1 1 calc R . .
C84 C 0.4773(3) 1.3823(2) 1.0840(2) 0.0525(12) Uani 1 1 d . . .
H84A H 0.4669 1.3679 1.0509 0.063 Uiso 1 1 calc R . .
Zn1 Zn 0.95857(3) 0.81237(2) 0.79321(2) 0.02923(12) Uani 1 1 d . . .
Zn2 Zn 0.85788(3) 0.93039(2) 0.87510(2) 0.03055(12) Uani 1 1 d . . .
Zn3 Zn 1.40924(3) 0.59775(2) 0.13367(2) 0.03122(12) Uani 1 1 d . . .
Zn4 Zn 1.41237(3) 0.13817(2) 0.53954(2) 0.02994(12) 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
O1 C1 1.264(9) . ?
O1 Zn3 1.962(10) 1_456 ?
O1' C1' 1.21(2) . ?
O2' C1' 1.169(15) . ?
O2' Zn3 1.962(13) 1_456 ?
O2 C1 1.228(8) . ?
O3 C12 1.255(5) . ?
O3 Zn1 2.018(3) . ?
O4 C12 1.238(5) . ?
O4 Zn2 2.039(3) . ?
O5 C13 1.221(5) . ?
O6 C13 1.275(5) . ?
O6 Zn3 1.959(3) 1_556 ?
O7 C24 1.234(5) . ?
O7 Zn2 2.030(3) . ?
O8 C24 1.256(5) . ?
O8 Zn1 2.025(3) . ?
O9 C25 1.263(5) . ?
O9 Zn4 1.950(3) 1_565 ?
O10 C25 1.238(5) . ?
O11 C36 1.257(5) . ?
O11 Zn2 2.021(3) . ?
O12 C36 1.241(4) . ?
O12 Zn1 2.064(3) . ?
O13 C37 1.248(5) . ?
O14 C37 1.211(5) . ?
O14 Zn4 1.972(3) 1_465 ?
O15 C48 1.252(4) . ?
O15 Zn1 2.058(3) . ?
O16 C48 1.264(5) . ?
O16 Zn2 2.003(3) . ?
N1 C49 1.321(5) . ?
N1 C53 1.338(5) . ?
N1 Zn1 2.026(3) . ?
N2 C59 1.333(5) . ?
N2 C55 1.333(5) . ?
N2 Zn4 2.048(3) . ?
N3 C65 1.347(5) . ?
N3 C64 1.351(5) . ?
N3 Zn3 2.000(3) . ?
N4 C54 1.361(4) . ?
N4 C60 1.362(5) . ?
N4 H4B 0.8600 . ?
N5 C54 1.324(5) . ?
N5 C61 1.374(4) . ?
N6 C71 1.332(5) . ?
N6 C67 1.335(5) . ?
N6 Zn2 2.018(3) . ?
N7 C73 1.345(4) . ?
N7 C77 1.347(5) . ?
N7 Zn4 2.029(3) 1_466 ?
N8 C83 1.326(5) . ?
N8 C82 1.327(5) . ?
N8 Zn3 2.054(3) 1_466 ?
N9 C72 1.355(4) . ?
N9 C79 1.364(5) . ?
N9 H9B 0.8600 . ?
N10 C72 1.310(5) . ?
N10 C78 1.365(5) . ?
C1 C2 1.533(12) . ?
C1' C2 1.56(2) . ?
C1' Zn3 2.590(18) 1_456 ?
C2 C3 1.336(8) . ?
C2 C7 1.392(8) . ?
C3 C4 1.416(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.359(6) . ?
C4 H4A 0.9300 . ?
C5 C6 1.423(6) . ?
C5 C12 1.511(6) . ?
C6 C11 1.425(7) . ?
C6 C7 1.437(7) . ?
C7 C8 1.447(8) . ?
C8 C9 1.379(10) . ?
C8 H8A 0.9300 . ?
C9 C10 1.373(10) . ?
C9 H9A 0.9300 . ?
C10 C11 1.337(7) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C13 C14 1.497(6) . ?
C14 C15 1.331(6) . ?
C14 C19 1.423(5) . ?
C15 C16 1.396(6) . ?
C15 H15A 0.9300 . ?
C16 C17 1.357(5) . ?
C16 H16A 0.9300 . ?
C17 C18 1.423(6) . ?
C17 C24 1.511(6) . ?
C18 C19 1.427(6) . ?
C18 C23 1.430(5) . ?
C19 C20 1.425(6) . ?
C20 C21 1.344(6) . ?
C20 H20A 0.9300 . ?
C21 C22 1.384(7) . ?
C21 H21A 0.9300 . ?
C22 C23 1.345(7) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
C25 C26 1.503(5) . ?
C26 C27 1.366(6) . ?
C26 C31 1.416(6) . ?
C27 C28 1.413(6) . ?
C27 H27A 0.9300 . ?
C28 C29 1.363(6) . ?
C28 H28A 0.9300 . ?
C29 C30 1.437(5) . ?
C29 C36 1.502(5) . ?
C30 C35 1.402(6) . ?
C30 C31 1.421(5) . ?
C31 C32 1.410(6) . ?
C32 C33 1.336(7) . ?
C32 H32A 0.9300 . ?
C33 C34 1.400(7) . ?
C33 H33A 0.9300 . ?
C34 C35 1.359(6) . ?
C34 H34A 0.9300 . ?
C35 H35A 0.9300 . ?
C37 C38 1.520(6) . ?
C38 C39 1.360(6) . ?
C38 C43 1.413(6) . ?
C39 C40 1.406(6) . ?
C39 H39A 0.9300 . ?
C40 C41 1.362(6) . ?
C40 H40A 0.9300 . ?
C41 C42 1.431(5) . ?
C41 C48 1.480(6) . ?
C42 C47 1.408(6) . ?
C42 C43 1.416(6) . ?
C43 C44 1.436(6) . ?
C44 C45 1.332(7) . ?
C44 H44A 0.9300 . ?
C45 C46 1.391(7) . ?
C45 H45A 0.9300 . ?
C46 C47 1.348(6) . ?
C46 H46A 0.9300 . ?
C47 H47A 0.9300 . ?
C49 C50 1.380(5) . ?
C49 H49A 0.9300 . ?
C50 C51 1.388(5) . ?
C50 H50A 0.9300 . ?
C51 C52 1.377(5) . ?
C51 C54 1.456(5) . ?
C52 C53 1.373(5) . ?
C52 H52A 0.9300 . ?
C53 H53A 0.9300 . ?
C55 C56 1.381(5) . ?
C55 H55A 0.9300 . ?
C56 C57 1.379(5) . ?
C56 H56A 0.9300 . ?
C57 C58 1.393(5) . ?
C57 C60 1.478(5) . ?
C58 C59 1.367(5) . ?
C58 H58A 0.9300 . ?
C59 H59A 0.9300 . ?
C60 C61 1.379(5) . ?
C61 C62 1.459(5) . ?
C62 C66 1.384(5) . ?
C62 C63 1.391(5) . ?
C63 C64 1.355(6) . ?
C63 H63A 0.9300 . ?
C64 H64A 0.9300 . ?
C65 C66 1.377(5) . ?
C65 H65A 0.9300 . ?
C66 H66A 0.9300 . ?
C67 C68 1.377(6) . ?
C67 H67A 0.9300 . ?
C68 C69 1.394(5) . ?
C68 H68A 0.9300 . ?
C69 C70 1.366(6) . ?
C69 C72 1.470(5) . ?
C70 C71 1.388(5) . ?
C70 H70A 0.9300 . ?
C71 H71A 0.9300 . ?
C73 C74 1.359(5) . ?
C73 H73A 0.9300 . ?
C74 C75 1.381(6) . ?
C74 H74A 0.9300 . ?
C75 C76 1.400(5) . ?
C75 C78 1.469(5) . ?
C76 C77 1.361(5) . ?
C76 H76A 0.9300 . ?
C77 H77A 0.9300 . ?
C78 C79 1.394(5) . ?
C79 C80 1.474(5) . ?
C80 C81 1.361(6) . ?
C80 C84 1.374(6) . ?
C81 C82 1.363(5) . ?
C81 H81A 0.9300 . ?
C82 H82A 0.9300 . ?
C83 C84 1.384(5) . ?
C83 H83A 0.9300 . ?
C84 H84A 0.9300 . ?
Zn1 Zn2 2.9302(12) . ?
Zn3 O6 1.959(3) 1_554 ?
Zn3 O1 1.962(10) 1_654 ?
Zn3 O2' 1.962(13) 1_654 ?
Zn3 N8 2.054(3) 1_644 ?
Zn3 C1' 2.590(18) 1_654 ?
Zn4 O9 1.950(3) 1_545 ?
Zn4 O14 1.972(3) 1_645 ?
Zn4 N7 2.029(3) 1_644 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 Zn3 107.8(8) . 1_456 ?
C1' O2' Zn3 109.0(16) . 1_456 ?
C12 O3 Zn1 119.7(3) . . ?
C12 O4 Zn2 133.5(3) . . ?
C13 O6 Zn3 111.4(3) . 1_556 ?
C24 O7 Zn2 129.9(3) . . ?
C24 O8 Zn1 126.6(3) . . ?
C25 O9 Zn4 112.5(3) . 1_565 ?
C36 O11 Zn2 121.6(2) . . ?
C36 O12 Zn1 131.1(3) . . ?
C37 O14 Zn4 107.7(3) . 1_465 ?
C48 O15 Zn1 125.9(3) . . ?
C48 O16 Zn2 127.6(3) . . ?
C49 N1 C53 117.2(3) . . ?
C49 N1 Zn1 120.3(2) . . ?
C53 N1 Zn1 122.4(3) . . ?
C59 N2 C55 117.6(3) . . ?
C59 N2 Zn4 121.3(3) . . ?
C55 N2 Zn4 121.0(3) . . ?
C65 N3 C64 116.6(3) . . ?
C65 N3 Zn3 120.3(3) . . ?
C64 N3 Zn3 123.0(3) . . ?
C54 N4 C60 107.4(3) . . ?
C54 N4 H4B 126.3 . . ?
C60 N4 H4B 126.3 . . ?
C54 N5 C61 105.1(3) . . ?
C71 N6 C67 118.3(3) . . ?
C71 N6 Zn2 123.2(3) . . ?
C67 N6 Zn2 118.5(3) . . ?
C73 N7 C77 116.9(3) . . ?
C73 N7 Zn4 122.2(3) . 1_466 ?
C77 N7 Zn4 120.6(3) . 1_466 ?
C83 N8 C82 117.5(3) . . ?
C83 N8 Zn3 123.7(3) . 1_466 ?
C82 N8 Zn3 118.8(3) . 1_466 ?
C72 N9 C79 106.5(3) . . ?
C72 N9 H9B 126.7 . . ?
C79 N9 H9B 126.7 . . ?
C72 N10 C78 105.5(3) . . ?
O2 C1 O1 124.1(10) . . ?
O2 C1 C2 125.8(8) . . ?
O1 C1 C2 109.1(9) . . ?
O2' C1' O1' 119(2) . . ?
O2' C1' C2 111.5(18) . . ?
O1' C1' C2 129.7(12) . . ?
O2' C1' Zn3 45.8(12) . 1_456 ?
O1' C1' Zn3 73.1(10) . 1_456 ?
C2 C1' Zn3 157.2(10) . 1_456 ?
C3 C2 C7 119.4(5) . . ?
C3 C2 C1 127.1(7) . . ?
C7 C2 C1 113.5(6) . . ?
C3 C2 C1' 100.8(9) . . ?
C7 C2 C1' 139.7(9) . . ?
C1 C2 C1' 26.2(6) . . ?
C2 C3 C4 122.1(6) . . ?
C2 C3 H3A 119.0 . . ?
C4 C3 H3A 119.0 . . ?
C5 C4 C3 120.3(5) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C4 C5 C6 119.7(4) . . ?
C4 C5 C12 116.8(4) . . ?
C6 C5 C12 123.5(4) . . ?
C5 C6 C11 122.2(4) . . ?
C5 C6 C7 118.0(5) . . ?
C11 C6 C7 119.8(5) . . ?
C2 C7 C6 120.6(5) . . ?
C2 C7 C8 123.5(6) . . ?
C6 C7 C8 115.9(6) . . ?
C9 C8 C7 120.5(7) . . ?
C9 C8 H8A 119.7 . . ?
C7 C8 H8A 119.7 . . ?
C10 C9 C8 121.8(7) . . ?
C10 C9 H9A 119.1 . . ?
C8 C9 H9A 119.1 . . ?
C11 C10 C9 120.4(8) . . ?
C11 C10 H10A 119.8 . . ?
C9 C10 H10A 119.8 . . ?
C10 C11 C6 121.5(6) . . ?
C10 C11 H11A 119.2 . . ?
C6 C11 H11A 119.2 . . ?
O4 C12 O3 125.8(4) . . ?
O4 C12 C5 115.3(4) . . ?
O3 C12 C5 118.8(4) . . ?
O5 C13 O6 122.1(4) . . ?
O5 C13 C14 120.8(4) . . ?
O6 C13 C14 117.1(4) . . ?
C15 C14 C19 120.2(4) . . ?
C15 C14 C13 119.8(4) . . ?
C19 C14 C13 119.9(4) . . ?
C14 C15 C16 121.2(4) . . ?
C14 C15 H15A 119.4 . . ?
C16 C15 H15A 119.4 . . ?
C17 C16 C15 121.8(5) . . ?
C17 C16 H16A 119.1 . . ?
C15 C16 H16A 119.1 . . ?
C16 C17 C18 119.1(4) . . ?
C16 C17 C24 117.2(4) . . ?
C18 C17 C24 123.6(4) . . ?
C17 C18 C19 118.6(4) . . ?
C17 C18 C23 125.2(4) . . ?
C19 C18 C23 116.1(4) . . ?
C14 C19 C20 121.2(4) . . ?
C14 C19 C18 119.1(4) . . ?
C20 C19 C18 119.7(4) . . ?
C21 C20 C19 120.8(5) . . ?
C21 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
C20 C21 C22 120.0(5) . . ?
C20 C21 H21A 120.0 . . ?
C22 C21 H21A 120.0 . . ?
C23 C22 C21 121.7(5) . . ?
C23 C22 H22A 119.2 . . ?
C21 C22 H22A 119.2 . . ?
C22 C23 C18 121.6(5) . . ?
C22 C23 H23A 119.2 . . ?
C18 C23 H23A 119.2 . . ?
O7 C24 O8 123.6(4) . . ?
O7 C24 C17 119.7(4) . . ?
O8 C24 C17 116.6(4) . . ?
O10 C25 O9 123.3(4) . . ?
O10 C25 C26 121.4(4) . . ?
O9 C25 C26 115.3(4) . . ?
C27 C26 C31 120.6(4) . . ?
C27 C26 C25 117.3(4) . . ?
C31 C26 C25 121.9(4) . . ?
C26 C27 C28 120.9(4) . . ?
C26 C27 H27A 119.6 . . ?
C28 C27 H27A 119.6 . . ?
C29 C28 C27 120.3(4) . . ?
C29 C28 H28A 119.8 . . ?
C27 C28 H28A 119.8 . . ?
C28 C29 C30 120.3(4) . . ?
C28 C29 C36 117.8(4) . . ?
C30 C29 C36 121.8(4) . . ?
C35 C30 C31 119.0(4) . . ?
C35 C30 C29 122.0(4) . . ?
C31 C30 C29 119.0(4) . . ?
C32 C31 C26 123.3(4) . . ?
C32 C31 C30 117.8(4) . . ?
C26 C31 C30 118.9(4) . . ?
C33 C32 C31 121.6(4) . . ?
C33 C32 H32A 119.2 . . ?
C31 C32 H32A 119.2 . . ?
C32 C33 C34 120.8(5) . . ?
C32 C33 H33A 119.6 . . ?
C34 C33 H33A 119.6 . . ?
C35 C34 C33 119.8(5) . . ?
C35 C34 H34A 120.1 . . ?
C33 C34 H34A 120.1 . . ?
C34 C35 C30 121.0(4) . . ?
C34 C35 H35A 119.5 . . ?
C30 C35 H35A 119.5 . . ?
O12 C36 O11 125.4(4) . . ?
O12 C36 C29 118.0(4) . . ?
O11 C36 C29 116.5(3) . . ?
O14 C37 O13 122.7(5) . . ?
O14 C37 C38 116.9(4) . . ?
O13 C37 C38 120.4(5) . . ?
C39 C38 C43 119.1(4) . . ?
C39 C38 C37 118.3(4) . . ?
C43 C38 C37 122.6(4) . . ?
C38 C39 C40 121.8(4) . . ?
C38 C39 H39A 119.1 . . ?
C40 C39 H39A 119.1 . . ?
C41 C40 C39 120.7(4) . . ?
C41 C40 H40A 119.7 . . ?
C39 C40 H40A 119.7 . . ?
C40 C41 C42 119.3(4) . . ?
C40 C41 C48 120.1(4) . . ?
C42 C41 C48 120.6(4) . . ?
C47 C42 C43 119.2(4) . . ?
C47 C42 C41 121.6(4) . . ?
C43 C42 C41 119.2(4) . . ?
C38 C43 C42 119.8(4) . . ?
C38 C43 C44 122.9(4) . . ?
C42 C43 C44 117.3(4) . . ?
C45 C44 C43 121.7(5) . . ?
C45 C44 H44A 119.1 . . ?
C43 C44 H44A 119.1 . . ?
C44 C45 C46 119.8(5) . . ?
C44 C45 H45A 120.1 . . ?
C46 C45 H45A 120.1 . . ?
C47 C46 C45 121.7(5) . . ?
C47 C46 H46A 119.2 . . ?
C45 C46 H46A 119.2 . . ?
C46 C47 C42 120.3(5) . . ?
C46 C47 H47A 119.9 . . ?
C42 C47 H47A 119.9 . . ?
O15 C48 O16 125.3(4) . . ?
O15 C48 C41 117.6(4) . . ?
O16 C48 C41 117.1(4) . . ?
N1 C49 C50 122.8(4) . . ?
N1 C49 H49A 118.6 . . ?
C50 C49 H49A 118.6 . . ?
C49 C50 C51 119.9(4) . . ?
C49 C50 H50A 120.0 . . ?
C51 C50 H50A 120.0 . . ?
C52 C51 C50 117.1(3) . . ?
C52 C51 C54 123.8(3) . . ?
C50 C51 C54 119.1(4) . . ?
C53 C52 C51 119.4(4) . . ?
C53 C52 H52A 120.3 . . ?
C51 C52 H52A 120.3 . . ?
N1 C53 C52 123.6(4) . . ?
N1 C53 H53A 118.2 . . ?
C52 C53 H53A 118.2 . . ?
N5 C54 N4 111.6(3) . . ?
N5 C54 C51 124.8(3) . . ?
N4 C54 C51 123.5(4) . . ?
N2 C55 C56 122.4(4) . . ?
N2 C55 H55A 118.8 . . ?
C56 C55 H55A 118.8 . . ?
C57 C56 C55 119.6(4) . . ?
C57 C56 H56A 120.2 . . ?
C55 C56 H56A 120.2 . . ?
C56 C57 C58 117.9(3) . . ?
C56 C57 C60 122.1(4) . . ?
C58 C57 C60 120.0(3) . . ?
C59 C58 C57 118.5(4) . . ?
C59 C58 H58A 120.8 . . ?
C57 C58 H58A 120.8 . . ?
N2 C59 C58 124.0(4) . . ?
N2 C59 H59A 118.0 . . ?
C58 C59 H59A 118.0 . . ?
N4 C60 C61 105.7(3) . . ?
N4 C60 C57 122.1(3) . . ?
C61 C60 C57 132.2(4) . . ?
N5 C61 C60 110.2(3) . . ?
N5 C61 C62 120.0(3) . . ?
C60 C61 C62 129.8(3) . . ?
C66 C62 C63 116.6(4) . . ?
C66 C62 C61 121.5(3) . . ?
C63 C62 C61 121.8(4) . . ?
C64 C63 C62 120.6(4) . . ?
C64 C63 H63A 119.7 . . ?
C62 C63 H63A 119.7 . . ?
N3 C64 C63 123.1(4) . . ?
N3 C64 H64A 118.5 . . ?
C63 C64 H64A 118.5 . . ?
N3 C65 C66 123.0(4) . . ?
N3 C65 H65A 118.5 . . ?
C66 C65 H65A 118.5 . . ?
C65 C66 C62 120.0(4) . . ?
C65 C66 H66A 120.0 . . ?
C62 C66 H66A 120.0 . . ?
N6 C67 C68 123.1(4) . . ?
N6 C67 H67A 118.5 . . ?
C68 C67 H67A 118.5 . . ?
C67 C68 C69 118.4(4) . . ?
C67 C68 H68A 120.8 . . ?
C69 C68 H68A 120.8 . . ?
C70 C69 C68 118.5(4) . . ?
C70 C69 C72 123.3(4) . . ?
C68 C69 C72 118.1(4) . . ?
C69 C70 C71 119.6(4) . . ?
C69 C70 H70A 120.2 . . ?
C71 C70 H70A 120.2 . . ?
N6 C71 C70 122.1(4) . . ?
N6 C71 H71A 119.0 . . ?
C70 C71 H71A 119.0 . . ?
N10 C72 N9 112.7(3) . . ?
N10 C72 C69 124.5(3) . . ?
N9 C72 C69 122.7(4) . . ?
N7 C73 C74 123.3(4) . . ?
N7 C73 H73A 118.4 . . ?
C74 C73 H73A 118.4 . . ?
C73 C74 C75 119.7(4) . . ?
C73 C74 H74A 120.2 . . ?
C75 C74 H74A 120.2 . . ?
C74 C75 C76 117.7(4) . . ?
C74 C75 C78 121.0(4) . . ?
C76 C75 C78 121.3(4) . . ?
C77 C76 C75 119.0(4) . . ?
C77 C76 H76A 120.5 . . ?
C75 C76 H76A 120.5 . . ?
N7 C77 C76 123.4(4) . . ?
N7 C77 H77A 118.3 . . ?
C76 C77 H77A 118.3 . . ?
N10 C78 C79 109.3(4) . . ?
N10 C78 C75 121.5(3) . . ?
C79 C78 C75 129.1(3) . . ?
N9 C79 C78 105.8(3) . . ?
N9 C79 C80 122.2(3) . . ?
C78 C79 C80 131.9(4) . . ?
C81 C80 C84 117.9(3) . . ?
C81 C80 C79 120.9(4) . . ?
C84 C80 C79 121.2(4) . . ?
C80 C81 C82 120.3(4) . . ?
C80 C81 H81A 119.9 . . ?
C82 C81 H81A 119.9 . . ?
N8 C82 C81 122.7(4) . . ?
N8 C82 H82A 118.7 . . ?
C81 C82 H82A 118.7 . . ?
N8 C83 C84 123.0(4) . . ?
N8 C83 H83A 118.5 . . ?
C84 C83 H83A 118.5 . . ?
C80 C84 C83 118.6(4) . . ?
C80 C84 H84A 120.7 . . ?
C83 C84 H84A 120.7 . . ?
O3 Zn1 O8 90.29(13) . . ?
O3 Zn1 N1 101.29(13) . . ?
O8 Zn1 N1 101.14(13) . . ?
O3 Zn1 O15 88.63(13) . . ?
O8 Zn1 O15 160.09(12) . . ?
N1 Zn1 O15 98.57(13) . . ?
O3 Zn1 O12 160.00(12) . . ?
O8 Zn1 O12 87.78(13) . . ?
N1 Zn1 O12 98.61(12) . . ?
O15 Zn1 O12 86.48(12) . . ?
O3 Zn1 Zn2 85.01(9) . . ?
O8 Zn1 Zn2 80.59(9) . . ?
N1 Zn1 Zn2 173.41(9) . . ?
O15 Zn1 Zn2 79.51(8) . . ?
O12 Zn1 Zn2 75.04(8) . . ?
O16 Zn2 N6 102.22(13) . . ?
O16 Zn2 O11 89.56(14) . . ?
N6 Zn2 O11 101.42(12) . . ?
O16 Zn2 O7 158.46(12) . . ?
N6 Zn2 O7 99.30(14) . . ?
O11 Zn2 O7 87.03(14) . . ?
O16 Zn2 O4 88.23(14) . . ?
N6 Zn2 O4 99.59(13) . . ?
O11 Zn2 O4 158.86(12) . . ?
O7 Zn2 O4 87.35(14) . . ?
O16 Zn2 Zn1 80.35(9) . . ?
N6 Zn2 Zn1 173.58(9) . . ?
O11 Zn2 Zn1 84.40(8) . . ?
O7 Zn2 Zn1 78.15(9) . . ?
O4 Zn2 Zn1 74.51(9) . . ?
O6 Zn3 O1 90.0(2) 1_554 1_654 ?
O6 Zn3 O2' 112.9(4) 1_554 1_654 ?
O1 Zn3 O2' 29.0(3) 1_654 1_654 ?
O6 Zn3 N3 116.68(13) 1_554 . ?
O1 Zn3 N3 120.6(3) 1_654 . ?
O2' Zn3 N3 118.9(4) 1_654 . ?
O6 Zn3 N8 111.45(14) 1_554 1_644 ?
O1 Zn3 N8 114.1(3) 1_654 1_644 ?
O2' Zn3 N8 88.5(3) 1_654 1_644 ?
N3 Zn3 N8 103.97(13) . 1_644 ?
O6 Zn3 C1' 103.7(5) 1_554 1_654 ?
O1 Zn3 C1' 15.1(5) 1_654 1_654 ?
O2' Zn3 C1' 25.3(5) 1_654 1_654 ?
N3 Zn3 C1' 107.7(4) . 1_654 ?
N8 Zn3 C1' 113.6(4) 1_644 1_654 ?
O9 Zn4 O14 97.03(14) 1_545 1_645 ?
O9 Zn4 N7 114.07(14) 1_545 1_644 ?
O14 Zn4 N7 114.30(14) 1_645 1_644 ?
O9 Zn4 N2 110.57(13) 1_545 . ?
O14 Zn4 N2 114.53(15) 1_645 . ?
N7 Zn4 N2 106.39(12) 1_644 . ?

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
Zn3 O1 C1 O2 -12.0(19) 1_456 . . . ?
Zn3 O1 C1 C2 179.1(6) 1_456 . . . ?
Zn3 O2' C1' O1' -6(3) 1_456 . . . ?
Zn3 O2' C1' C2 178.5(9) 1_456 . . . ?
O2 C1 C2 C3 -139.2(11) . . . . ?
O1 C1 C2 C3 29.5(16) . . . . ?
O2 C1 C2 C7 40.5(15) . . . . ?
O1 C1 C2 C7 -150.8(10) . . . . ?
O2 C1 C2 C1' -141(3) . . . . ?
O1 C1 C2 C1' 28.0(14) . . . . ?
O2' C1' C2 C3 144.1(18) . . . . ?
O1' C1' C2 C3 -31(2) . . . . ?
Zn3 C1' C2 C3 147(3) 1_456 . . . ?
O2' C1' C2 C7 -35(3) . . . . ?
O1' C1' C2 C7 149.2(17) . . . . ?
Zn3 C1' C2 C7 -33(4) 1_456 . . . ?
O2' C1' C2 C1 -37.1(12) . . . . ?
O1' C1' C2 C1 148(4) . . . . ?
Zn3 C1' C2 C1 -34.4(18) 1_456 . . . ?
C7 C2 C3 C4 0.2(10) . . . . ?
C1 C2 C3 C4 179.8(8) . . . . ?
C1' C2 C3 C4 -179.5(8) . . . . ?
C2 C3 C4 C5 1.0(10) . . . . ?
C3 C4 C5 C6 -1.6(9) . . . . ?
C3 C4 C5 C12 178.5(5) . . . . ?
C4 C5 C6 C11 -176.4(5) . . . . ?
C12 C5 C6 C11 3.4(8) . . . . ?
C4 C5 C6 C7 1.2(7) . . . . ?
C12 C5 C6 C7 -179.0(4) . . . . ?
C3 C2 C7 C6 -0.6(9) . . . . ?
C1 C2 C7 C6 179.7(7) . . . . ?
C1' C2 C7 C6 178.9(11) . . . . ?
C3 C2 C7 C8 176.6(6) . . . . ?
C1 C2 C7 C8 -3.1(9) . . . . ?
C1' C2 C7 C8 -3.9(15) . . . . ?
C5 C6 C7 C2 0.0(8) . . . . ?
C11 C6 C7 C2 177.6(5) . . . . ?
C5 C6 C7 C8 -177.5(5) . . . . ?
C11 C6 C7 C8 0.2(8) . . . . ?
C2 C7 C8 C9 -179.7(8) . . . . ?
C6 C7 C8 C9 -2.3(11) . . . . ?
C7 C8 C9 C10 3.4(15) . . . . ?
C8 C9 C10 C11 -2.0(15) . . . . ?
C9 C10 C11 C6 -0.3(12) . . . . ?
C5 C6 C11 C10 178.7(6) . . . . ?
C7 C6 C11 C10 1.1(9) . . . . ?
Zn2 O4 C12 O3 5.9(8) . . . . ?
Zn2 O4 C12 C5 -171.0(3) . . . . ?
Zn1 O3 C12 O4 -14.2(6) . . . . ?
Zn1 O3 C12 C5 162.5(3) . . . . ?
C4 C5 C12 O4 45.1(6) . . . . ?
C6 C5 C12 O4 -134.7(5) . . . . ?
C4 C5 C12 O3 -132.0(5) . . . . ?
C6 C5 C12 O3 48.2(7) . . . . ?
Zn3 O6 C13 O5 -3.4(6) 1_556 . . . ?
Zn3 O6 C13 C14 179.3(3) 1_556 . . . ?
O5 C13 C14 C15 -74.7(6) . . . . ?
O6 C13 C14 C15 102.6(6) . . . . ?
O5 C13 C14 C19 102.2(5) . . . . ?
O6 C13 C14 C19 -80.5(5) . . . . ?
C19 C14 C15 C16 -1.0(8) . . . . ?
C13 C14 C15 C16 175.9(5) . . . . ?
C14 C15 C16 C17 0.6(8) . . . . ?
C15 C16 C17 C18 1.0(7) . . . . ?
C15 C16 C17 C24 -176.5(4) . . . . ?
C16 C17 C18 C19 -2.0(6) . . . . ?
C24 C17 C18 C19 175.2(4) . . . . ?
C16 C17 C18 C23 -179.7(5) . . . . ?
C24 C17 C18 C23 -2.4(7) . . . . ?
C15 C14 C19 C20 179.4(5) . . . . ?
C13 C14 C19 C20 2.5(7) . . . . ?
C15 C14 C19 C18 -0.1(7) . . . . ?
C13 C14 C19 C18 -177.0(4) . . . . ?
C17 C18 C19 C14 1.6(6) . . . . ?
C23 C18 C19 C14 179.5(4) . . . . ?
C17 C18 C19 C20 -177.9(4) . . . . ?
C23 C18 C19 C20 0.0(6) . . . . ?
C14 C19 C20 C21 -179.8(5) . . . . ?
C18 C19 C20 C21 -0.3(8) . . . . ?
C19 C20 C21 C22 0.8(9) . . . . ?
C20 C21 C22 C23 -1.0(10) . . . . ?
C21 C22 C23 C18 0.7(10) . . . . ?
C17 C18 C23 C22 177.6(5) . . . . ?
C19 C18 C23 C22 -0.2(8) . . . . ?
Zn2 O7 C24 O8 -10.4(6) . . . . ?
Zn2 O7 C24 C17 171.6(3) . . . . ?
Zn1 O8 C24 O7 -0.8(6) . . . . ?
Zn1 O8 C24 C17 177.3(3) . . . . ?
C16 C17 C24 O7 163.5(4) . . . . ?
C18 C17 C24 O7 -13.9(6) . . . . ?
C16 C17 C24 O8 -14.7(6) . . . . ?
C18 C17 C24 O8 168.0(4) . . . . ?
Zn4 O9 C25 O10 -4.0(6) 1_565 . . . ?
Zn4 O9 C25 C26 179.6(3) 1_565 . . . ?
O10 C25 C26 C27 -139.0(5) . . . . ?
O9 C25 C26 C27 37.5(5) . . . . ?
O10 C25 C26 C31 37.8(6) . . . . ?
O9 C25 C26 C31 -145.7(4) . . . . ?
C31 C26 C27 C28 -0.7(6) . . . . ?
C25 C26 C27 C28 176.1(4) . . . . ?
C26 C27 C28 C29 1.7(7) . . . . ?
C27 C28 C29 C30 -1.6(6) . . . . ?
C27 C28 C29 C36 174.2(4) . . . . ?
C28 C29 C30 C35 -177.6(4) . . . . ?
C36 C29 C30 C35 6.7(6) . . . . ?
C28 C29 C30 C31 0.6(6) . . . . ?
C36 C29 C30 C31 -175.1(3) . . . . ?
C27 C26 C31 C32 -179.4(4) . . . . ?
C25 C26 C31 C32 3.9(6) . . . . ?
C27 C26 C31 C30 -0.3(6) . . . . ?
C25 C26 C31 C30 -177.0(3) . . . . ?
C35 C30 C31 C32 -2.2(6) . . . . ?
C29 C30 C31 C32 179.5(4) . . . . ?
C35 C30 C31 C26 178.6(4) . . . . ?
C29 C30 C31 C26 0.4(5) . . . . ?
C26 C31 C32 C33 -179.8(5) . . . . ?
C30 C31 C32 C33 1.1(7) . . . . ?
C31 C32 C33 C34 1.4(8) . . . . ?
C32 C33 C34 C35 -2.6(8) . . . . ?
C33 C34 C35 C30 1.4(8) . . . . ?
C31 C30 C35 C34 1.0(6) . . . . ?
C29 C30 C35 C34 179.2(4) . . . . ?
Zn1 O12 C36 O11 -18.7(7) . . . . ?
Zn1 O12 C36 C29 158.4(3) . . . . ?
Zn2 O11 C36 O12 3.6(6) . . . . ?
Zn2 O11 C36 C29 -173.5(3) . . . . ?
C28 C29 C36 O12 -121.4(4) . . . . ?
C30 C29 C36 O12 54.3(5) . . . . ?
C28 C29 C36 O11 56.0(5) . . . . ?
C30 C29 C36 O11 -128.3(4) . . . . ?
Zn4 O14 C37 O13 -7.4(7) 1_465 . . . ?
Zn4 O14 C37 C38 171.4(3) 1_465 . . . ?
O14 C37 C38 C39 27.4(7) . . . . ?
O13 C37 C38 C39 -153.8(5) . . . . ?
O14 C37 C38 C43 -153.0(5) . . . . ?
O13 C37 C38 C43 25.8(7) . . . . ?
C43 C38 C39 C40 1.6(8) . . . . ?
C37 C38 C39 C40 -178.8(5) . . . . ?
C38 C39 C40 C41 0.5(8) . . . . ?
C39 C40 C41 C42 -1.6(7) . . . . ?
C39 C40 C41 C48 177.5(4) . . . . ?
C40 C41 C42 C47 -177.2(4) . . . . ?
C48 C41 C42 C47 3.7(6) . . . . ?
C40 C41 C42 C43 0.5(6) . . . . ?
C48 C41 C42 C43 -178.5(4) . . . . ?
C39 C38 C43 C42 -2.6(7) . . . . ?
C37 C38 C43 C42 177.8(4) . . . . ?
C39 C38 C43 C44 178.1(5) . . . . ?
C37 C38 C43 C44 -1.5(7) . . . . ?
C47 C42 C43 C38 179.4(4) . . . . ?
C41 C42 C43 C38 1.5(6) . . . . ?
C47 C42 C43 C44 -1.3(6) . . . . ?
C41 C42 C43 C44 -179.1(4) . . . . ?
C38 C43 C44 C45 -179.8(5) . . . . ?
C42 C43 C44 C45 0.9(7) . . . . ?
C43 C44 C45 C46 0.6(9) . . . . ?
C44 C45 C46 C47 -1.7(9) . . . . ?
C45 C46 C47 C42 1.3(8) . . . . ?
C43 C42 C47 C46 0.2(7) . . . . ?
C41 C42 C47 C46 178.0(5) . . . . ?
Zn1 O15 C48 O16 -10.5(6) . . . . ?
Zn1 O15 C48 C41 170.8(3) . . . . ?
Zn2 O16 C48 O15 -1.2(6) . . . . ?
Zn2 O16 C48 C41 177.5(3) . . . . ?
C40 C41 C48 O15 55.4(6) . . . . ?
C42 C41 C48 O15 -125.6(4) . . . . ?
C40 C41 C48 O16 -123.4(5) . . . . ?
C42 C41 C48 O16 55.6(6) . . . . ?
C53 N1 C49 C50 -0.7(7) . . . . ?
Zn1 N1 C49 C50 -179.0(4) . . . . ?
N1 C49 C50 C51 0.6(8) . . . . ?
C49 C50 C51 C52 -0.2(8) . . . . ?
C49 C50 C51 C54 178.8(5) . . . . ?
C50 C51 C52 C53 -0.1(8) . . . . ?
C54 C51 C52 C53 -179.0(5) . . . . ?
C49 N1 C53 C52 0.4(8) . . . . ?
Zn1 N1 C53 C52 178.7(4) . . . . ?
C51 C52 C53 N1 0.0(9) . . . . ?
C61 N5 C54 N4 -0.8(5) . . . . ?
C61 N5 C54 C51 -178.8(5) . . . . ?
C60 N4 C54 N5 1.8(6) . . . . ?
C60 N4 C54 C51 179.8(4) . . . . ?
C52 C51 C54 N5 -178.7(5) . . . . ?
C50 C51 C54 N5 2.4(8) . . . . ?
C52 C51 C54 N4 3.6(8) . . . . ?
C50 C51 C54 N4 -175.3(5) . . . . ?
C59 N2 C55 C56 0.9(7) . . . . ?
Zn4 N2 C55 C56 -175.8(4) . . . . ?
N2 C55 C56 C57 0.4(7) . . . . ?
C55 C56 C57 C58 -1.1(7) . . . . ?
C55 C56 C57 C60 177.7(4) . . . . ?
C56 C57 C58 C59 0.4(7) . . . . ?
C60 C57 C58 C59 -178.3(4) . . . . ?
C55 N2 C59 C58 -1.6(7) . . . . ?
Zn4 N2 C59 C58 175.1(3) . . . . ?
C57 C58 C59 N2 0.9(7) . . . . ?
C54 N4 C60 C61 -2.0(5) . . . . ?
C54 N4 C60 C57 176.8(4) . . . . ?
C56 C57 C60 N4 40.2(7) . . . . ?
C58 C57 C60 N4 -141.1(5) . . . . ?
C56 C57 C60 C61 -141.5(5) . . . . ?
C58 C57 C60 C61 37.2(8) . . . . ?
C54 N5 C61 C60 -0.5(5) . . . . ?
C54 N5 C61 C62 177.6(4) . . . . ?
N4 C60 C61 N5 1.5(5) . . . . ?
C57 C60 C61 N5 -177.0(5) . . . . ?
N4 C60 C61 C62 -176.3(4) . . . . ?
C57 C60 C61 C62 5.2(9) . . . . ?
N5 C61 C62 C66 -142.5(4) . . . . ?
C60 C61 C62 C66 35.1(7) . . . . ?
N5 C61 C62 C63 35.9(6) . . . . ?
C60 C61 C62 C63 -146.5(5) . . . . ?
C66 C62 C63 C64 -1.9(7) . . . . ?
C61 C62 C63 C64 179.7(4) . . . . ?
C65 N3 C64 C63 1.0(6) . . . . ?
Zn3 N3 C64 C63 -176.1(4) . . . . ?
C62 C63 C64 N3 0.7(7) . . . . ?
C64 N3 C65 C66 -1.6(6) . . . . ?
Zn3 N3 C65 C66 175.6(3) . . . . ?
N3 C65 C66 C62 0.4(6) . . . . ?
C63 C62 C66 C65 1.3(6) . . . . ?
C61 C62 C66 C65 179.7(4) . . . . ?
C71 N6 C67 C68 -1.1(7) . . . . ?
Zn2 N6 C67 C68 178.8(4) . . . . ?
N6 C67 C68 C69 0.2(8) . . . . ?
C67 C68 C69 C70 0.4(8) . . . . ?
C67 C68 C69 C72 178.4(5) . . . . ?
C68 C69 C70 C71 -0.2(8) . . . . ?
C72 C69 C70 C71 -178.1(5) . . . . ?
C67 N6 C71 C70 1.3(7) . . . . ?
Zn2 N6 C71 C70 -178.6(4) . . . . ?
C69 C70 C71 N6 -0.7(8) . . . . ?
C78 N10 C72 N9 -0.2(6) . . . . ?
C78 N10 C72 C69 -179.0(5) . . . . ?
C79 N9 C72 N10 1.6(6) . . . . ?
C79 N9 C72 C69 -179.6(5) . . . . ?
C70 C69 C72 N10 157.0(5) . . . . ?
C68 C69 C72 N10 -21.0(8) . . . . ?
C70 C69 C72 N9 -21.7(8) . . . . ?
C68 C69 C72 N9 160.4(5) . . . . ?
C77 N7 C73 C74 1.3(6) . . . . ?
Zn4 N7 C73 C74 -173.2(3) 1_466 . . . ?
N7 C73 C74 C75 1.0(7) . . . . ?
C73 C74 C75 C76 -3.0(7) . . . . ?
C73 C74 C75 C78 178.8(4) . . . . ?
C74 C75 C76 C77 2.7(7) . . . . ?
C78 C75 C76 C77 -179.1(4) . . . . ?
C73 N7 C77 C76 -1.6(6) . . . . ?
Zn4 N7 C77 C76 173.0(3) 1_466 . . . ?
C75 C76 C77 N7 -0.4(7) . . . . ?
C72 N10 C78 C79 -1.3(6) . . . . ?
C72 N10 C78 C75 178.5(5) . . . . ?
C74 C75 C78 N10 31.9(7) . . . . ?
C76 C75 C78 N10 -146.3(5) . . . . ?
C74 C75 C78 C79 -148.3(5) . . . . ?
C76 C75 C78 C79 33.5(8) . . . . ?
C72 N9 C79 C78 -2.3(6) . . . . ?
C72 N9 C79 C80 175.4(5) . . . . ?
N10 C78 C79 N9 2.2(6) . . . . ?
C75 C78 C79 N9 -177.6(5) . . . . ?
N10 C78 C79 C80 -175.1(5) . . . . ?
C75 C78 C79 C80 5.1(10) . . . . ?
N9 C79 C80 C81 -130.8(5) . . . . ?
C78 C79 C80 C81 46.1(8) . . . . ?
N9 C79 C80 C84 48.9(7) . . . . ?
C78 C79 C80 C84 -134.2(6) . . . . ?
C84 C80 C81 C82 0.9(7) . . . . ?
C79 C80 C81 C82 -179.4(4) . . . . ?
C83 N8 C82 C81 -1.2(7) . . . . ?
Zn3 N8 C82 C81 -179.1(4) 1_466 . . . ?
C80 C81 C82 N8 0.6(8) . . . . ?
C82 N8 C83 C84 0.3(7) . . . . ?
Zn3 N8 C83 C84 178.1(3) 1_466 . . . ?
C81 C80 C84 C83 -1.6(7) . . . . ?
C79 C80 C84 C83 178.7(4) . . . . ?
N8 C83 C84 C80 1.1(7) . . . . ?
C12 O3 Zn1 O8 92.2(3) . . . . ?
C12 O3 Zn1 N1 -166.4(3) . . . . ?
C12 O3 Zn1 O15 -67.9(3) . . . . ?
C12 O3 Zn1 O12 7.9(6) . . . . ?
C12 O3 Zn1 Zn2 11.7(3) . . . . ?
C24 O8 Zn1 O3 -78.5(4) . . . . ?
C24 O8 Zn1 N1 179.9(3) . . . . ?
C24 O8 Zn1 O15 8.3(6) . . . . ?
C24 O8 Zn1 O12 81.6(4) . . . . ?
C24 O8 Zn1 Zn2 6.4(3) . . . . ?
C49 N1 Zn1 O3 146.4(4) . . . . ?
C53 N1 Zn1 O3 -31.8(4) . . . . ?
C49 N1 Zn1 O8 -121.0(4) . . . . ?
C53 N1 Zn1 O8 60.7(4) . . . . ?
C49 N1 Zn1 O15 56.1(4) . . . . ?
C53 N1 Zn1 O15 -122.1(4) . . . . ?
C49 N1 Zn1 O12 -31.6(4) . . . . ?
C53 N1 Zn1 O12 150.1(4) . . . . ?
C49 N1 Zn1 Zn2 -16.4(11) . . . . ?
C53 N1 Zn1 Zn2 165.4(7) . . . . ?
C48 O15 Zn1 O3 96.6(3) . . . . ?
C48 O15 Zn1 O8 9.5(6) . . . . ?
C48 O15 Zn1 N1 -162.2(3) . . . . ?
C48 O15 Zn1 O12 -64.0(3) . . . . ?
C48 O15 Zn1 Zn2 11.4(3) . . . . ?
C36 O12 Zn1 O3 20.8(6) . . . . ?
C36 O12 Zn1 O8 -64.0(4) . . . . ?
C36 O12 Zn1 N1 -164.9(4) . . . . ?
C36 O12 Zn1 O15 97.0(4) . . . . ?
C36 O12 Zn1 Zn2 16.9(3) . . . . ?
C48 O16 Zn2 N6 -166.8(4) . . . . ?
C48 O16 Zn2 O11 91.6(4) . . . . ?
C48 O16 Zn2 O7 10.9(6) . . . . ?
C48 O16 Zn2 O4 -67.4(4) . . . . ?
C48 O16 Zn2 Zn1 7.2(3) . . . . ?
C71 N6 Zn2 O16 -28.7(4) . . . . ?
C67 N6 Zn2 O16 151.4(3) . . . . ?
C71 N6 Zn2 O11 63.3(4) . . . . ?
C67 N6 Zn2 O11 -116.6(4) . . . . ?
C71 N6 Zn2 O7 152.2(3) . . . . ?
C67 N6 Zn2 O7 -27.7(4) . . . . ?
C71 N6 Zn2 O4 -119.0(4) . . . . ?
C67 N6 Zn2 O4 61.1(4) . . . . ?
C71 N6 Zn2 Zn1 -141.8(8) . . . . ?
C67 N6 Zn2 Zn1 38.3(12) . . . . ?
C36 O11 Zn2 O16 -74.2(3) . . . . ?
C36 O11 Zn2 N6 -176.6(3) . . . . ?
C36 O11 Zn2 O7 84.5(3) . . . . ?
C36 O11 Zn2 O4 9.7(6) . . . . ?
C36 O11 Zn2 Zn1 6.1(3) . . . . ?
C24 O7 Zn2 O16 7.5(6) . . . . ?
C24 O7 Zn2 N6 -174.9(4) . . . . ?
C24 O7 Zn2 O11 -73.8(4) . . . . ?
C24 O7 Zn2 O4 85.8(4) . . . . ?
C24 O7 Zn2 Zn1 11.1(4) . . . . ?
C12 O4 Zn2 O16 83.3(4) . . . . ?
C12 O4 Zn2 N6 -174.6(4) . . . . ?
C12 O4 Zn2 O11 -0.9(7) . . . . ?
C12 O4 Zn2 O7 -75.6(4) . . . . ?
C12 O4 Zn2 Zn1 2.8(4) . . . . ?
O3 Zn1 Zn2 O16 -96.80(14) . . . . ?
O8 Zn1 Zn2 O16 172.07(13) . . . . ?
N1 Zn1 Zn2 O16 66.3(9) . . . . ?
O15 Zn1 Zn2 O16 -7.27(13) . . . . ?
O12 Zn1 Zn2 O16 81.87(13) . . . . ?
O3 Zn1 Zn2 N6 17.4(9) . . . . ?
O8 Zn1 Zn2 N6 -73.7(9) . . . . ?
N1 Zn1 Zn2 N6 -180(100) . . . . ?
O15 Zn1 Zn2 N6 106.9(9) . . . . ?
O12 Zn1 Zn2 N6 -163.9(9) . . . . ?
O3 Zn1 Zn2 O11 172.69(14) . . . . ?
O8 Zn1 Zn2 O11 81.57(14) . . . . ?
N1 Zn1 Zn2 O11 -24.2(9) . . . . ?
O15 Zn1 Zn2 O11 -97.78(13) . . . . ?
O12 Zn1 Zn2 O11 -8.64(13) . . . . ?
O3 Zn1 Zn2 O7 84.56(14) . . . . ?
O8 Zn1 Zn2 O7 -6.57(13) . . . . ?
N1 Zn1 Zn2 O7 -112.4(9) . . . . ?
O15 Zn1 Zn2 O7 174.09(13) . . . . ?
O12 Zn1 Zn2 O7 -96.77(14) . . . . ?
O3 Zn1 Zn2 O4 -5.96(14) . . . . ?
O8 Zn1 Zn2 O4 -97.09(14) . . . . ?
N1 Zn1 Zn2 O4 157.1(9) . . . . ?
O15 Zn1 Zn2 O4 83.57(13) . . . . ?
O12 Zn1 Zn2 O4 172.70(13) . . . . ?
C65 N3 Zn3 O6 91.2(3) . . . 1_554 ?
C64 N3 Zn3 O6 -91.8(4) . . . 1_554 ?
C65 N3 Zn3 O1 -161.5(4) . . . 1_654 ?
C64 N3 Zn3 O1 15.5(5) . . . 1_654 ?
C65 N3 Zn3 O2' -128.0(5) . . . 1_654 ?
C64 N3 Zn3 O2' 49.0(5) . . . 1_654 ?
C65 N3 Zn3 N8 -31.9(3) . . . 1_644 ?
C64 N3 Zn3 N8 145.1(3) . . . 1_644 ?
C65 N3 Zn3 C1' -152.8(6) . . . 1_654 ?
C64 N3 Zn3 C1' 24.2(6) . . . 1_654 ?
C59 N2 Zn4 O9 -167.4(3) . . . 1_545 ?
C55 N2 Zn4 O9 9.1(4) . . . 1_545 ?
C59 N2 Zn4 O14 84.3(3) . . . 1_645 ?
C55 N2 Zn4 O14 -99.2(4) . . . 1_645 ?
C59 N2 Zn4 N7 -43.0(3) . . . 1_644 ?
C55 N2 Zn4 N7 133.5(3) . . . 1_644 ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.159 0.439 0.542 2488.5 274.8
_platon_squeeze_details          
; ?
;


_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.071
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1525217'
_audit_update_record             
;
2017-08-29 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C90 H64 Cd4 N12 O18'
_chemical_formula_weight         2051.13

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'
Cd Cd 0.1185 4.6533 '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'
H H 0.0000 0.0000 '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                   17.0707(2)
_cell_length_b                   20.2756(3)
_cell_length_c                   20.5249(3)
_cell_angle_alpha                91.6837(14)
_cell_angle_beta                 107.8671(13)
_cell_angle_gamma                94.2364(12)
_cell_volume                     6732.81(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    28701
_cell_measurement_theta_min      3.5780
_cell_measurement_theta_max      73.6360

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.012
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2048
_exptl_absorpt_coefficient_mu    5.397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.27336
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
SuperNova, Dual, Cu at zero, AtlasS2
;
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            45294
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.35
_diffrn_reflns_theta_max         67.08
_reflns_number_total             24048
_reflns_number_gt                20864
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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)+(0.1466P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         24048
_refine_ls_number_parameters     1109
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0637
_refine_ls_wR_factor_ref         0.1858
_refine_ls_wR_factor_gt          0.1795
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.003
_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
Cd1 Cd 0.626978(11) 0.775356(9) 0.320809(10) 0.02467(9) Uani 1 1 d . . .
Cd2 Cd 0.802283(11) 0.673254(10) 0.329653(10) 0.02540(9) Uani 1 1 d . . .
Cd3 Cd 0.199506(10) 0.323629(9) 0.167337(9) 0.02379(9) Uani 1 1 d . . .
Cd4 Cd 0.377880(11) 0.220158(9) 0.184995(10) 0.02425(9) Uani 1 1 d . . .
C1 C 0.66256(18) 0.93159(15) 0.30414(17) 0.0429(7) Uani 1 1 d . . .
H1 H 0.6290 0.9203 0.2595 0.051 Uiso 1 1 calc R . .
C2 C 0.69004(19) 0.99737(15) 0.32190(18) 0.0474(7) Uani 1 1 d . . .
H2A H 0.6750 1.0291 0.2896 0.057 Uiso 1 1 calc R . .
C3 C 0.7398(2) 1.01583(16) 0.3874(2) 0.0461(8) Uani 1 1 d . . .
C4 C 0.7625(3) 0.96525(17) 0.4331(2) 0.0687(12) Uani 1 1 d . . .
H4 H 0.7979 0.9748 0.4773 0.082 Uiso 1 1 calc R . .
C5 C 0.7312(2) 0.90148(18) 0.4109(2) 0.0627(10) Uani 1 1 d . . .
H5 H 0.7454 0.8686 0.4420 0.075 Uiso 1 1 calc R . .
C6 C 0.7723(2) 1.08433(18) 0.4104(2) 0.0532(10) Uani 1 1 d . . .
C7 C 0.7380(2) 1.14304(17) 0.3903(2) 0.0506(10) Uani 1 1 d . . .
C8 C 0.8596(2) 1.16313(18) 0.4670(2) 0.0574(12) Uani 1 1 d . . .
C9 C 0.6587(2) 1.15892(16) 0.34222(19) 0.0428(8) Uani 1 1 d . . .
C10 C 0.58611(18) 1.12322(16) 0.34066(17) 0.0443(7) Uani 1 1 d . . .
H10 H 0.5868 1.0884 0.3693 0.053 Uiso 1 1 calc R . .
C11 C 0.51212(16) 1.13988(16) 0.29581(16) 0.0417(7) Uani 1 1 d . . .
H11 H 0.4635 1.1153 0.2947 0.050 Uiso 1 1 calc R . .
C12 C 0.57849(18) 1.22439(18) 0.2561(2) 0.0538(9) Uani 1 1 d . . .
H12 H 0.5768 1.2590 0.2271 0.065 Uiso 1 1 calc R . .
C13 C 0.65445(18) 1.21029(17) 0.3001(2) 0.0551(9) Uani 1 1 d . . .
H13 H 0.7023 1.2358 0.3009 0.066 Uiso 1 1 calc R . .
C14 C 0.9342(2) 1.19977(18) 0.5146(2) 0.0549(11) Uani 1 1 d . . .
C15 C 0.9426(3) 1.2671(2) 0.5217(4) 0.106(3) Uani 1 1 d . . .
H15 H 0.9003 1.2916 0.4973 0.127 Uiso 1 1 calc R . .
C16 C 1.0146(3) 1.2985(2) 0.5657(3) 0.087(2) Uani 1 1 d . . .
H16 H 1.0195 1.3446 0.5699 0.104 Uiso 1 1 calc R . .
C17 C 1.0691(2) 1.2023(2) 0.5942(3) 0.0606(12) Uani 1 1 d . . .
H17 H 1.1125 1.1793 0.6193 0.073 Uiso 1 1 calc R . .
C18 C 0.9997(3) 1.16674(19) 0.5503(3) 0.0688(15) Uani 1 1 d . . .
H18A H 0.9976 1.1209 0.5452 0.083 Uiso 1 1 calc R . .
C19 C 0.25384(17) 0.08851(15) 0.16262(18) 0.0439(7) Uani 1 1 d . . .
H19 H 0.2218 0.1189 0.1748 0.053 Uiso 1 1 calc R . .
C20 C 0.21922(17) 0.02457(15) 0.1428(2) 0.0480(8) Uani 1 1 d . . .
H20 H 0.1647 0.0129 0.1407 0.058 Uiso 1 1 calc R . .
C21 C 0.26641(18) -0.02226(15) 0.12616(17) 0.0361(7) Uani 1 1 d . . .
C22 C 0.34754(17) -0.00078(14) 0.12954(18) 0.0426(7) Uani 1 1 d . . .
H22 H 0.3814 -0.0301 0.1183 0.051 Uiso 1 1 calc R . .
C23 C 0.37646(16) 0.06369(15) 0.14946(16) 0.0403(6) Uani 1 1 d . . .
H23 H 0.4308 0.0769 0.1523 0.048 Uiso 1 1 calc R . .
C24 C 0.23101(19) -0.08979(16) 0.10237(19) 0.0408(7) Uani 1 1 d . . .
C25 C 0.14217(19) -0.16623(17) 0.0416(2) 0.0440(8) Uani 1 1 d . . .
C26 C 0.26477(19) -0.14960(15) 0.11827(19) 0.0390(7) Uani 1 1 d . . .
C27 C 0.0672(2) -0.20129(18) -0.0075(2) 0.0454(8) Uani 1 1 d . . .
C28 C 0.0066(3) -0.1672(2) -0.0477(3) 0.0772(18) Uani 1 1 d . . .
H28 H 0.0116 -0.1212 -0.0438 0.093 Uiso 1 1 calc R . .
C29 C -0.0616(3) -0.2001(2) -0.0938(3) 0.0743(16) Uani 1 1 d . . .
H29 H -0.1007 -0.1755 -0.1223 0.089 Uiso 1 1 calc R . .
C30 C -0.0168(3) -0.2988(2) -0.0589(3) 0.0732(16) Uani 1 1 d . . .
H30 H -0.0242 -0.3448 -0.0623 0.088 Uiso 1 1 calc R . .
C31 C 0.0538(3) -0.2681(2) -0.0117(3) 0.0758(16) Uani 1 1 d . . .
H31 H 0.0919 -0.2934 0.0171 0.091 Uiso 1 1 calc R . .
C32 C 0.34302(18) -0.16629(15) 0.16616(17) 0.0359(7) Uani 1 1 d . . .
C33 C 0.38156(17) -0.12861(16) 0.22641(17) 0.0452(7) Uani 1 1 d . . .
H33 H 0.3580 -0.0918 0.2378 0.054 Uiso 1 1 calc R . .
C34 C 0.45629(17) -0.14673(15) 0.26977(16) 0.0408(6) Uani 1 1 d . . .
H34 H 0.4823 -0.1209 0.3099 0.049 Uiso 1 1 calc R . .
C35 C 0.45431(19) -0.23542(17) 0.19979(19) 0.0518(8) Uani 1 1 d . . .
H35 H 0.4791 -0.2724 0.1905 0.062 Uiso 1 1 calc R . .
C36 C 0.37936(18) -0.22186(18) 0.15265(19) 0.0519(8) Uani 1 1 d . . .
H36 H 0.3547 -0.2493 0.1135 0.062 Uiso 1 1 calc R . .
C37 C 0.60557(19) 0.62303(16) 0.27761(18) 0.0392(7) Uani 1 1 d . . .
C38 C 0.54869(16) 0.56069(13) 0.25196(16) 0.0364(6) Uani 1 1 d D . .
C39 C 0.50048(18) 0.53946(15) 0.29058(17) 0.0512(8) Uani 1 1 d D . .
H39 H 0.5017 0.5648 0.3295 0.061 Uiso 1 1 calc R . .
C40 C 0.4496(2) 0.48068(17) 0.2730(2) 0.0545(9) Uani 1 1 d D . .
H40 H 0.4161 0.4683 0.2996 0.065 Uiso 1 1 calc R . .
C41 C 0.44746(17) 0.44041(14) 0.21731(16) 0.0366(6) Uani 1 1 d D . .
C44 C 0.39546(18) 0.37546(16) 0.20507(18) 0.0375(7) Uani 1 1 d . . .
C49 C 0.7127(2) 0.76942(16) 0.21420(16) 0.0353(6) Uani 1 1 d . . .
C50 C 0.72635(19) 0.75966(16) 0.14509(15) 0.0339(6) Uani 1 1 d . . .
C51 C 0.7170(3) 0.69848(18) 0.1158(2) 0.0586(10) Uani 1 1 d . . .
H51 H 0.7037 0.6629 0.1391 0.070 Uiso 1 1 calc R . .
C52 C 0.7266(3) 0.68601(17) 0.05110(19) 0.0560(9) Uani 1 1 d . . .
H52 H 0.7195 0.6428 0.0324 0.067 Uiso 1 1 calc R . .
C53 C 0.74654(18) 0.73737(16) 0.01553(15) 0.0345(6) Uani 1 1 d . . .
C54 C 0.75921(18) 0.80336(15) 0.04535(14) 0.0377(6) Uani 1 1 d . . .
C55 C 0.74909(19) 0.81462(16) 0.11089(15) 0.0408(6) Uani 1 1 d . . .
C56 C 0.75583(19) 0.71942(16) -0.05303(15) 0.0335(6) Uani 1 1 d . . .
C57 C 0.7631(3) 0.87921(19) 0.14180(19) 0.0685(11) Uani 1 1 d . . .
H57 H 0.7535 0.8866 0.1835 0.082 Uiso 1 1 calc R . .
C58 C 0.7906(5) 0.9315(2) 0.1110(3) 0.106(2) Uani 1 1 d . . .
H58 H 0.8040 0.9733 0.1334 0.127 Uiso 1 1 calc R . .
C59 C 0.7983(4) 0.9211(2) 0.0456(3) 0.0981(19) Uani 1 1 d . . .
H59 H 0.8135 0.9572 0.0237 0.118 Uiso 1 1 calc R . .
C60 C 0.7843(3) 0.85960(18) 0.01290(19) 0.0603(10) Uani 1 1 d . . .
H60 H 0.7909 0.8541 -0.0302 0.072 Uiso 1 1 calc R . .
C61 C 0.8902(2) 0.5873(2) 0.2833(2) 0.0528(10) Uani 1 1 d . . .
C62 C 0.9422(3) 0.5435(2) 0.2562(2) 0.0616(11) Uani 1 1 d . . .
C63 C 0.9842(4) 0.4988(3) 0.2988(3) 0.0966(19) Uani 1 1 d . . .
H63 H 0.9770 0.4950 0.3417 0.116 Uiso 1 1 calc R . .
C64 C 1.0379(4) 0.4584(3) 0.2801(3) 0.0946(19) Uani 1 1 d . . .
H64 H 1.0656 0.4287 0.3108 0.114 Uiso 1 1 calc R . .
C65 C 1.0504(3) 0.4620(2) 0.2171(2) 0.0629(11) Uani 1 1 d . . .
C66 C 1.0068(3) 0.5079(3) 0.1711(3) 0.0722(12) Uani 1 1 d U . .
C67 C 0.9513(3) 0.5471(3) 0.1903(3) 0.0732(12) Uani 1 1 d U . .
C68 C 1.1084(2) 0.4156(2) 0.2012(2) 0.0538(10) Uani 1 1 d . . .
C69 C 0.9053(4) 0.5921(4) 0.1367(3) 0.1076(18) Uani 1 1 d U . .
H69 H 0.8684 0.6188 0.1473 0.129 Uiso 1 1 calc R . .
C70 C 0.9157(5) 0.5949(4) 0.0747(3) 0.132(2) Uani 1 1 d U . .
H70 H 0.8845 0.6221 0.0430 0.158 Uiso 1 1 calc R . .
C71 C 0.9733(5) 0.5571(5) 0.0562(4) 0.139(2) Uani 1 1 d U . .
H71 H 0.9791 0.5591 0.0127 0.166 Uiso 1 1 calc R . .
C72 C 1.0204(4) 0.5175(4) 0.1034(3) 0.1146(19) Uani 1 1 d U . .
H72 H 1.0617 0.4961 0.0929 0.138 Uiso 1 1 calc R . .
C73 C 0.2914(2) 0.24187(16) 0.29117(16) 0.0380(7) Uani 1 1 d . . .
C74 C 0.2821(2) 0.26042(18) 0.36011(15) 0.0385(7) Uani 1 1 d . . .
C75 C 0.2224(2) 0.22547(19) 0.37966(17) 0.0498(8) Uani 1 1 d . . .
H75 H 0.1874 0.1928 0.3498 0.060 Uiso 1 1 calc R . .
C76 C 0.2133(2) 0.2384(2) 0.44461(18) 0.0558(9) Uani 1 1 d . . .
H76 H 0.1733 0.2133 0.4576 0.067 Uiso 1 1 calc R . .
C77 C 0.2617(2) 0.28689(16) 0.48853(15) 0.0360(6) Uani 1 1 d . . .
C78 C 0.3249(2) 0.32509(17) 0.47090(16) 0.0436(7) Uani 1 1 d . . .
C79 C 0.3355(2) 0.31065(18) 0.40621(15) 0.0448(7) Uani 1 1 d . . .
C80 C 0.2472(2) 0.30132(17) 0.55585(17) 0.0363(7) Uani 1 1 d . . .
C81 C 0.3778(3) 0.3745(2) 0.51627(19) 0.0664(11) Uani 1 1 d . . .
H81 H 0.3703 0.3839 0.5585 0.080 Uiso 1 1 calc R . .
C82 C 0.4398(4) 0.4089(3) 0.4994(3) 0.110(2) Uani 1 1 d . . .
H82 H 0.4755 0.4403 0.5305 0.132 Uiso 1 1 calc R . .
C83 C 0.4493(4) 0.3963(4) 0.4341(3) 0.120(3) Uani 1 1 d . . .
H83 H 0.4897 0.4215 0.4216 0.144 Uiso 1 1 calc R . .
C84 C 0.4004(3) 0.3477(3) 0.3890(2) 0.0776(14) Uani 1 1 d . . .
H84 H 0.4093 0.3388 0.3472 0.093 Uiso 1 1 calc R . .
C85 C 0.5241(3) 0.7686(3) 0.4336(3) 0.0860(16) Uani 1 1 d . . .
H85 H 0.4910 0.7333 0.4064 0.103 Uiso 1 1 calc R . .
C86 C 0.4420(7) 0.7527(7) 0.5117(7) 0.217(7) Uani 1 1 d . . .
H86A H 0.3988 0.7814 0.5084 0.325 Uiso 1 1 calc R . .
H86B H 0.4638 0.7403 0.5582 0.325 Uiso 1 1 calc R . .
H86C H 0.4202 0.7136 0.4822 0.325 Uiso 1 1 calc R . .
C87 C 0.5578(6) 0.8410(5) 0.5362(4) 0.122(3) Uani 1 1 d . . .
H87A H 0.6108 0.8463 0.5290 0.183 Uiso 1 1 calc R . .
H87B H 0.5648 0.8313 0.5830 0.183 Uiso 1 1 calc R . .
H87C H 0.5310 0.8812 0.5262 0.183 Uiso 1 1 calc R . .
C88 C 0.4498(5) 0.2166(7) 0.0559(5) 0.158(4) Uani 1 1 d U . .
H88A H 0.4414 0.2614 0.0565 0.189 Uiso 1 1 calc R . .
C46 C 0.5922(4) 0.5026(2) 0.0944(2) 0.298(11) Uani 1 1 d GD . .
H46 H 0.6246 0.5162 0.0673 0.358 Uiso 1 1 calc R . .
C47 C 0.5415(3) 0.4438(2) 0.07703(19) 0.305(11) Uani 1 1 d GD . .
H47 H 0.5399 0.4181 0.0383 0.366 Uiso 1 1 calc R . .
C48 C 0.4931(3) 0.42356(15) 0.11752(17) 0.139(4) Uani 1 1 d GD . .
H48 H 0.4591 0.3842 0.1059 0.167 Uiso 1 1 calc R . .
C42 C 0.49548(17) 0.46209(12) 0.17535(13) 0.0584(10) Uani 1 1 d GD . .
C43 C 0.54623(16) 0.52089(11) 0.19270(11) 0.0637(11) Uani 1 1 d GD . .
C45 C 0.5946(3) 0.54117(16) 0.1522(2) 0.175(5) Uani 1 1 d GD . .
H45 H 0.6286 0.5805 0.1638 0.210 Uiso 1 1 calc R . .
C89 C 0.4605(8) 0.1549(6) -0.0444(8) 0.182(5) Uani 1 1 d . . .
H89A H 0.5091 0.1313 -0.0307 0.273 Uiso 1 1 calc R . .
H89B H 0.4518 0.1687 -0.0902 0.273 Uiso 1 1 calc R . .
H89C H 0.4136 0.1265 -0.0428 0.273 Uiso 1 1 calc R . .
C90 C 0.5032(8) 0.2689(6) -0.0241(9) 0.232(8) Uani 1 1 d . . .
H90A H 0.5092 0.2585 -0.0682 0.349 Uiso 1 1 calc R . .
H90B H 0.5561 0.2841 0.0076 0.349 Uiso 1 1 calc R . .
H90C H 0.4661 0.3030 -0.0281 0.349 Uiso 1 1 calc R . .
N1 N 0.68177(17) 0.88338(13) 0.34781(15) 0.0395(6) Uani 1 1 d . . .
N2 N 0.79504(18) 1.19191(14) 0.4263(2) 0.0569(10) Uani 1 1 d . . .
H2B H 0.7907 1.2338 0.4236 0.068 Uiso 1 1 calc R . .
N3 N 0.84810(19) 1.09725(15) 0.4593(2) 0.0588(10) Uani 1 1 d . . .
N4 N 0.50807(15) 1.19014(14) 0.25396(15) 0.0378(6) Uani 1 1 d . . .
N5 N 1.07623(17) 1.26734(14) 0.60187(17) 0.0431(7) Uani 1 1 d . . .
N6 N 0.33047(15) 0.10906(13) 0.16516(14) 0.0349(5) Uani 1 1 d . . .
N7 N 0.15425(17) -0.10082(14) 0.05423(18) 0.0470(7) Uani 1 1 d . . .
N8 N 0.20717(16) -0.19694(13) 0.07835(17) 0.0444(7) Uani 1 1 d . . .
H8A H 0.2118 -0.2389 0.0771 0.053 Uiso 1 1 calc R . .
N9 N -0.07425(16) -0.26517(14) -0.09946(16) 0.0406(6) Uani 1 1 d . . .
N10 N 0.49173(15) -0.19903(14) 0.25634(15) 0.0386(6) Uani 1 1 d . . .
N11 N 0.5073(4) 0.7869(3) 0.4911(3) 0.0983(17) Uani 1 1 d . . .
N12 N 0.4706(3) 0.2108(5) 0.0003(3) 0.110(2) Uani 1 1 d . . .
O1 O 0.57668(15) 0.66926(11) 0.30398(14) 0.0456(6) Uani 1 1 d . . .
O2 O 0.67566(15) 0.62547(14) 0.26965(16) 0.0548(7) Uani 1 1 d . . .
O3 O 0.32725(15) 0.37492(13) 0.21711(14) 0.0468(6) Uani 1 1 d . . .
O4 O 0.42494(16) 0.32559(11) 0.18803(17) 0.0517(7) Uani 1 1 d . . .
O5 O 0.64169(18) 0.77884(18) 0.21390(15) 0.0577(7) Uani 1 1 d . . .
O6 O 0.77296(17) 0.76689(13) 0.26680(12) 0.0454(6) Uani 1 1 d . . .
O7 O 0.74255(12) 0.76053(12) -0.09960(10) 0.0351(5) Uani 1 1 d . . .
O8 O 0.77839(19) 0.66314(13) -0.06157(13) 0.0481(6) Uani 1 1 d . . .
O9 O 0.8755(2) 0.57448(17) 0.33682(19) 0.0701(9) Uani 1 1 d . . .
O10 O 0.8665(3) 0.6373(2) 0.2535(2) 0.0963(15) Uani 1 1 d . . .
O11 O 1.1303(3) 0.3701(2) 0.2380(2) 0.0892(13) Uani 1 1 d . . .
O12 O 1.12999(19) 0.42324(15) 0.14919(18) 0.0616(7) Uani 1 1 d . . .
O13 O 0.22778(18) 0.23793(12) 0.23948(12) 0.0457(6) Uani 1 1 d . . .
O14 O 0.3609(2) 0.22925(18) 0.28962(15) 0.0602(8) Uani 1 1 d . . .
O15 O 0.2234(2) 0.35537(13) 0.56709(14) 0.0555(7) Uani 1 1 d . . .
O16 O 0.25541(12) 0.25549(12) 0.59751(10) 0.0345(5) Uani 1 1 d . . .
O17 O 0.57744(19) 0.79369(17) 0.41483(15) 0.0565(7) Uani 1 1 d . . .
O18 O 0.4374(2) 0.2042(2) 0.09678(16) 0.0637(8) 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
Cd1 O1 2.233(2) . ?
Cd1 O5 2.286(3) . ?
Cd1 N1 2.299(3) . ?
Cd1 O16 2.327(2) 2_666 ?
Cd1 O17 2.363(3) . ?
Cd1 N10 2.386(2) 1_565 ?
Cd2 O2 2.262(2) . ?
Cd2 O10 2.297(4) . ?
Cd2 O6 2.325(2) . ?
Cd2 N5 2.339(3) 2_776 ?
Cd2 O15 2.372(2) 2_666 ?
Cd2 O9 2.423(3) . ?
Cd2 O16 2.506(2) 2_666 ?
Cd2 C61 2.713(4) . ?
Cd3 O3 2.262(2) . ?
Cd3 O13 2.298(2) . ?
Cd3 O8 2.334(3) 2_665 ?
Cd3 O11 2.349(4) 1_455 ?
Cd3 N9 2.370(3) 2 ?
Cd3 O12 2.399(3) 1_455 ?
Cd3 O7 2.603(2) 2_665 ?
Cd3 C68 2.720(4) 1_455 ?
Cd4 O4 2.220(2) . ?
Cd4 O14 2.258(3) . ?
Cd4 N6 2.317(3) . ?
Cd4 O7 2.324(2) 2_665 ?
Cd4 O18 2.357(3) . ?
Cd4 N4 2.374(2) 1_545 ?
C1 N1 1.336(4) . ?
C1 C2 1.381(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.376(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.404(5) . ?
C3 C6 1.465(5) . ?
C4 C5 1.370(5) . ?
C4 H4 0.9300 . ?
C5 N1 1.334(4) . ?
C5 H5 0.9300 . ?
C6 N3 1.374(4) . ?
C6 C7 1.383(5) . ?
C7 N2 1.360(4) . ?
C7 C9 1.474(4) . ?
C8 N3 1.333(5) . ?
C8 N2 1.346(5) . ?
C8 C14 1.477(5) . ?
C9 C13 1.364(5) . ?
C9 C10 1.380(5) . ?
C10 C11 1.387(4) . ?
C10 H10 0.9300 . ?
C11 N4 1.344(4) . ?
C11 H11 0.9300 . ?
C12 N4 1.331(4) . ?
C12 C13 1.390(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.362(6) . ?
C14 C18 1.368(5) . ?
C15 C16 1.379(6) . ?
C15 H15 0.9300 . ?
C16 N5 1.306(5) . ?
C16 H16 0.9300 . ?
C17 N5 1.315(5) . ?
C17 C18 1.384(5) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9300 . ?
C19 N6 1.328(4) . ?
C19 C20 1.380(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.390(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.401(4) . ?
C21 C24 1.461(4) . ?
C22 C23 1.367(4) . ?
C22 H22 0.9300 . ?
C23 N6 1.346(4) . ?
C23 H23 0.9300 . ?
C24 N7 1.376(4) . ?
C24 C26 1.386(5) . ?
C25 N7 1.332(5) . ?
C25 N8 1.343(4) . ?
C25 C27 1.480(4) . ?
C26 N8 1.371(4) . ?
C26 C32 1.465(4) . ?
C27 C31 1.353(6) . ?
C27 C28 1.357(5) . ?
C28 C29 1.367(6) . ?
C28 H28 0.9300 . ?
C29 N9 1.317(5) . ?
C29 H29 0.9300 . ?
C30 N9 1.322(5) . ?
C30 C31 1.385(5) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.385(4) . ?
C32 C36 1.386(5) . ?
C33 C34 1.395(4) . ?
C33 H33 0.9300 . ?
C34 N10 1.322(4) . ?
C34 H34 0.9300 . ?
C35 N10 1.313(4) . ?
C35 C36 1.399(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 O2 1.254(4) . ?
C37 O1 1.272(4) . ?
C37 C38 1.511(4) . ?
C38 C39 1.363(5) . ?
C38 C43 1.428(4) . ?
C39 C40 1.391(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.375(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.417(4) . ?
C41 C44 1.502(4) . ?
C44 O4 1.249(4) . ?
C44 O3 1.262(4) . ?
C49 O5 1.239(5) . ?
C49 O6 1.247(4) . ?
C49 C50 1.516(4) . ?
C50 C51 1.340(5) . ?
C50 C55 1.426(4) . ?
C51 C52 1.404(5) . ?
C51 H51 0.9300 . ?
C52 C53 1.370(4) . ?
C52 H52 0.9300 . ?
C53 C54 1.428(4) . ?
C53 C56 1.501(4) . ?
C54 C55 1.422(4) . ?
C54 C60 1.440(4) . ?
C55 C57 1.409(5) . ?
C56 O8 1.255(4) . ?
C56 O7 1.266(4) . ?
C57 C58 1.377(6) . ?
C57 H57 0.9300 . ?
C58 C59 1.400(7) . ?
C58 H58 0.9300 . ?
C59 C60 1.368(6) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C61 O10 1.230(7) . ?
C61 O9 1.230(6) . ?
C61 C62 1.508(5) . ?
C62 C63 1.363(8) . ?
C62 C67 1.412(7) . ?
C63 C64 1.403(7) . ?
C63 H63 0.9300 . ?
C64 C65 1.377(7) . ?
C64 H64 0.9300 . ?
C65 C66 1.427(7) . ?
C65 C68 1.512(5) . ?
C66 C67 1.418(6) . ?
C66 C72 1.492(8) . ?
C67 C69 1.513(8) . ?
C68 O11 1.217(6) . ?
C68 O12 1.241(6) . ?
C68 Cd3 2.720(4) 1_655 ?
C69 C70 1.340(9) . ?
C69 H69 0.9300 . ?
C70 C71 1.421(9) . ?
C70 H70 0.9300 . ?
C71 C72 1.376(9) . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
C73 O14 1.241(5) . ?
C73 O13 1.260(4) . ?
C73 C74 1.512(4) . ?
C74 C75 1.365(5) . ?
C74 C79 1.428(5) . ?
C75 C76 1.408(5) . ?
C75 H75 0.9300 . ?
C76 C77 1.353(5) . ?
C76 H76 0.9300 . ?
C77 C78 1.424(4) . ?
C77 C80 1.501(4) . ?
C78 C81 1.408(5) . ?
C78 C79 1.419(4) . ?
C79 C84 1.432(5) . ?
C80 O15 1.236(5) . ?
C80 O16 1.268(4) . ?
C81 C82 1.362(6) . ?
C81 H81 0.9300 . ?
C82 C83 1.417(7) . ?
C82 H82 0.9300 . ?
C83 C84 1.370(6) . ?
C83 H83 0.9300 . ?
C84 H84 0.9300 . ?
C85 O17 1.181(6) . ?
C85 N11 1.346(8) . ?
C85 H85 0.9300 . ?
C86 N11 1.446(10) . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C87 N11 1.454(11) . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C88 O18 0.962(9) . ?
C88 N12 1.300(10) . ?
C88 H88A 0.9300 . ?
C46 C47 1.3900 . ?
C46 C45 1.3900 . ?
C46 H46 0.9300 . ?
C47 C48 1.3900 . ?
C47 H47 0.9300 . ?
C48 C42 1.3900 . ?
C48 H48 0.9300 . ?
C42 C43 1.3900 . ?
C43 C45 1.3900 . ?
C45 H45 0.9300 . ?
C89 N12 1.402(14) . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C90 N12 1.434(14) . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
N2 H2B 0.8600 . ?
N4 Cd4 2.374(2) 1_565 ?
N5 Cd2 2.339(3) 2_776 ?
N8 H8A 0.8600 . ?
N9 Cd3 2.370(3) 2 ?
N10 Cd1 2.386(2) 1_545 ?
O7 Cd4 2.324(2) 2_665 ?
O7 Cd3 2.603(2) 2_665 ?
O8 Cd3 2.334(3) 2_665 ?
O11 Cd3 2.349(4) 1_655 ?
O12 Cd3 2.399(3) 1_655 ?
O15 Cd2 2.372(2) 2_666 ?
O16 Cd1 2.327(2) 2_666 ?
O16 Cd2 2.506(2) 2_666 ?

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 Cd1 O5 92.86(12) . . ?
O1 Cd1 N1 175.21(10) . . ?
O5 Cd1 N1 91.58(12) . . ?
O1 Cd1 O16 89.16(9) . 2_666 ?
O5 Cd1 O16 112.53(9) . 2_666 ?
N1 Cd1 O16 87.48(9) . 2_666 ?
O1 Cd1 O17 93.33(11) . . ?
O5 Cd1 O17 161.43(12) . . ?
N1 Cd1 O17 82.98(11) . . ?
O16 Cd1 O17 85.05(9) 2_666 . ?
O1 Cd1 N10 86.59(10) . 1_565 ?
O5 Cd1 N10 80.01(11) . 1_565 ?
N1 Cd1 N10 95.95(10) . 1_565 ?
O16 Cd1 N10 166.97(9) 2_666 1_565 ?
O17 Cd1 N10 82.90(11) . 1_565 ?
O2 Cd2 O10 95.20(16) . . ?
O2 Cd2 O6 89.07(10) . . ?
O10 Cd2 O6 88.31(13) . . ?
O2 Cd2 N5 172.22(11) . 2_776 ?
O10 Cd2 N5 91.90(17) . 2_776 ?
O6 Cd2 N5 87.96(10) . 2_776 ?
O2 Cd2 O15 89.40(11) . 2_666 ?
O10 Cd2 O15 141.29(13) . 2_666 ?
O6 Cd2 O15 130.26(9) . 2_666 ?
N5 Cd2 O15 87.04(12) 2_776 2_666 ?
O2 Cd2 O9 97.05(12) . . ?
O10 Cd2 O9 53.76(14) . . ?
O6 Cd2 O9 141.90(11) . . ?
N5 Cd2 O9 89.71(12) 2_776 . ?
O15 Cd2 O9 87.53(11) 2_666 . ?
O2 Cd2 O16 92.40(9) . 2_666 ?
O10 Cd2 O16 163.35(14) . 2_666 ?
O6 Cd2 O16 77.01(8) . 2_666 ?
N5 Cd2 O16 79.92(9) 2_776 2_666 ?
O15 Cd2 O16 53.40(8) 2_666 2_666 ?
O9 Cd2 O16 139.72(10) . 2_666 ?
O2 Cd2 C61 96.63(11) . . ?
O10 Cd2 C61 26.81(16) . . ?
O6 Cd2 C61 115.07(13) . . ?
N5 Cd2 C61 91.15(11) 2_776 . ?
O15 Cd2 C61 114.48(13) 2_666 . ?
O9 Cd2 C61 26.95(13) . . ?
O16 Cd2 C61 164.93(11) 2_666 . ?
O3 Cd3 O13 91.48(10) . . ?
O3 Cd3 O8 87.78(10) . 2_665 ?
O13 Cd3 O8 129.77(10) . 2_665 ?
O3 Cd3 O11 99.19(15) . 1_455 ?
O13 Cd3 O11 88.84(12) . 1_455 ?
O8 Cd3 O11 140.78(12) 2_665 1_455 ?
O3 Cd3 N9 170.20(11) . 2 ?
O13 Cd3 N9 91.15(10) . 2 ?
O8 Cd3 N9 83.28(11) 2_665 2 ?
O11 Cd3 N9 90.30(15) 1_455 2 ?
O3 Cd3 O12 95.61(10) . 1_455 ?
O13 Cd3 O12 142.46(10) . 1_455 ?
O8 Cd3 O12 87.40(10) 2_665 1_455 ?
O11 Cd3 O12 53.64(13) 1_455 1_455 ?
N9 Cd3 O12 88.03(11) 2 1_455 ?
O3 Cd3 O7 91.22(8) . 2_665 ?
O13 Cd3 O7 77.14(8) . 2_665 ?
O8 Cd3 O7 52.69(8) 2_665 2_665 ?
O11 Cd3 O7 162.78(14) 1_455 2_665 ?
N9 Cd3 O7 80.17(9) 2 2_665 ?
O12 Cd3 O7 139.23(9) 1_455 2_665 ?
O3 Cd3 C68 99.16(11) . 1_455 ?
O13 Cd3 C68 115.31(13) . 1_455 ?
O8 Cd3 C68 114.35(12) 2_665 1_455 ?
O11 Cd3 C68 26.52(15) 1_455 1_455 ?
N9 Cd3 C68 88.24(11) 2 1_455 ?
O12 Cd3 C68 27.15(13) 1_455 1_455 ?
O7 Cd3 C68 163.33(10) 2_665 1_455 ?
O4 Cd4 O14 93.77(13) . . ?
O4 Cd4 N6 171.28(11) . . ?
O14 Cd4 N6 94.94(12) . . ?
O4 Cd4 O7 90.46(9) . 2_665 ?
O14 Cd4 O7 110.95(10) . 2_665 ?
N6 Cd4 O7 86.02(8) . 2_665 ?
O4 Cd4 O18 85.49(13) . . ?
O14 Cd4 O18 162.07(12) . . ?
N6 Cd4 O18 86.36(12) . . ?
O7 Cd4 O18 86.98(10) 2_665 . ?
O4 Cd4 N4 92.41(10) . 1_545 ?
O14 Cd4 N4 79.98(11) . 1_545 ?
N6 Cd4 N4 89.53(9) . 1_545 ?
O7 Cd4 N4 168.49(9) 2_665 1_545 ?
O18 Cd4 N4 82.15(11) . 1_545 ?
N1 C1 C2 123.3(3) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 119.9(3) . . ?
C3 C2 H2A 120.1 . . ?
C1 C2 H2A 120.1 . . ?
C2 C3 C4 117.3(3) . . ?
C2 C3 C6 123.4(3) . . ?
C4 C3 C6 119.3(3) . . ?
C5 C4 C3 118.5(3) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
N1 C5 C4 124.5(3) . . ?
N1 C5 H5 117.8 . . ?
C4 C5 H5 117.8 . . ?
N3 C6 C7 110.0(3) . . ?
N3 C6 C3 120.1(3) . . ?
C7 C6 C3 129.9(3) . . ?
N2 C7 C6 105.5(3) . . ?
N2 C7 C9 120.9(3) . . ?
C6 C7 C9 133.6(3) . . ?
N3 C8 N2 111.7(3) . . ?
N3 C8 C14 123.9(3) . . ?
N2 C8 C14 124.4(3) . . ?
C13 C9 C10 118.3(3) . . ?
C13 C9 C7 121.5(3) . . ?
C10 C9 C7 120.2(3) . . ?
C9 C10 C11 119.1(3) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
N4 C11 C10 122.5(3) . . ?
N4 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
N4 C12 C13 122.3(3) . . ?
N4 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
C9 C13 C12 119.9(3) . . ?
C9 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C18 117.6(3) . . ?
C15 C14 C8 121.8(3) . . ?
C18 C14 C8 120.5(3) . . ?
C14 C15 C16 119.1(4) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.5 . . ?
N5 C16 C15 123.7(4) . . ?
N5 C16 H16 118.1 . . ?
C15 C16 H16 118.1 . . ?
N5 C17 C18 122.8(3) . . ?
N5 C17 H17 118.6 . . ?
C18 C17 H17 118.6 . . ?
C14 C18 C17 119.3(4) . . ?
C14 C18 H18A 120.3 . . ?
C17 C18 H18A 120.3 . . ?
N6 C19 C20 123.5(3) . . ?
N6 C19 H19 118.2 . . ?
C20 C19 H19 118.2 . . ?
C19 C20 C21 119.5(3) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C20 C21 C22 117.0(3) . . ?
C20 C21 C24 121.1(3) . . ?
C22 C21 C24 121.8(3) . . ?
C23 C22 C21 119.4(3) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
N6 C23 C22 123.5(3) . . ?
N6 C23 H23 118.3 . . ?
C22 C23 H23 118.3 . . ?
N7 C24 C26 109.7(3) . . ?
N7 C24 C21 120.3(3) . . ?
C26 C24 C21 129.9(3) . . ?
N7 C25 N8 111.7(3) . . ?
N7 C25 C27 124.7(3) . . ?
N8 C25 C27 123.6(3) . . ?
N8 C26 C24 105.4(3) . . ?
N8 C26 C32 122.3(3) . . ?
C24 C26 C32 132.3(3) . . ?
C31 C27 C28 117.1(3) . . ?
C31 C27 C25 121.8(3) . . ?
C28 C27 C25 121.0(3) . . ?
C27 C28 C29 120.5(4) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
N9 C29 C28 122.7(4) . . ?
N9 C29 H29 118.6 . . ?
C28 C29 H29 118.6 . . ?
N9 C30 C31 122.6(4) . . ?
N9 C30 H30 118.7 . . ?
C31 C30 H30 118.7 . . ?
C27 C31 C30 119.8(4) . . ?
C27 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C33 C32 C36 118.2(3) . . ?
C33 C32 C26 121.6(3) . . ?
C36 C32 C26 120.2(3) . . ?
C32 C33 C34 118.9(3) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
N10 C34 C33 122.8(3) . . ?
N10 C34 H34 118.6 . . ?
C33 C34 H34 118.6 . . ?
N10 C35 C36 123.9(3) . . ?
N10 C35 H35 118.1 . . ?
C36 C35 H35 118.1 . . ?
C32 C36 C35 117.9(3) . . ?
C32 C36 H36 121.0 . . ?
C35 C36 H36 121.0 . . ?
O2 C37 O1 125.8(3) . . ?
O2 C37 C38 117.8(3) . . ?
O1 C37 C38 116.4(3) . . ?
C39 C38 C43 118.4(2) . . ?
C39 C38 C37 117.3(3) . . ?
C43 C38 C37 124.2(3) . . ?
C38 C39 C40 121.3(3) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 H39 119.3 . . ?
C41 C40 C39 121.6(3) . . ?
C41 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?
C40 C41 C42 118.1(2) . . ?
C40 C41 C44 118.1(3) . . ?
C42 C41 C44 123.8(3) . . ?
O4 C44 O3 125.0(3) . . ?
O4 C44 C41 117.9(3) . . ?
O3 C44 C41 116.9(3) . . ?
O5 C49 O6 124.9(3) . . ?
O5 C49 C50 117.0(3) . . ?
O6 C49 C50 118.1(3) . . ?
C51 C50 C55 119.5(3) . . ?
C51 C50 C49 119.5(3) . . ?
C55 C50 C49 121.0(3) . . ?
C50 C51 C52 122.5(3) . . ?
C50 C51 H51 118.7 . . ?
C52 C51 H51 118.7 . . ?
C53 C52 C51 120.1(3) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C52 C53 C54 119.5(3) . . ?
C52 C53 C56 116.5(3) . . ?
C54 C53 C56 124.0(3) . . ?
C55 C54 C53 119.2(3) . . ?
C55 C54 C60 117.8(3) . . ?
C53 C54 C60 123.0(3) . . ?
C57 C55 C54 120.0(3) . . ?
C57 C55 C50 120.9(3) . . ?
C54 C55 C50 119.1(3) . . ?
O8 C56 O7 121.9(3) . . ?
O8 C56 C53 117.6(3) . . ?
O7 C56 C53 120.4(3) . . ?
C58 C57 C55 120.9(4) . . ?
C58 C57 H57 119.6 . . ?
C55 C57 H57 119.6 . . ?
C57 C58 C59 119.2(4) . . ?
C57 C58 H58 120.4 . . ?
C59 C58 H58 120.4 . . ?
C60 C59 C58 122.0(4) . . ?
C60 C59 H59 119.0 . . ?
C58 C59 H59 119.0 . . ?
C59 C60 C54 119.9(3) . . ?
C59 C60 H60 120.1 . . ?
C54 C60 H60 120.1 . . ?
O10 C61 O9 120.7(4) . . ?
O10 C61 C62 119.5(4) . . ?
O9 C61 C62 119.7(4) . . ?
O10 C61 Cd2 57.4(2) . . ?
O9 C61 Cd2 63.3(2) . . ?
C62 C61 Cd2 176.1(3) . . ?
C63 C62 C67 118.3(4) . . ?
C63 C62 C61 117.7(4) . . ?
C67 C62 C61 124.0(4) . . ?
C62 C63 C64 122.3(5) . . ?
C62 C63 H63 118.9 . . ?
C64 C63 H63 118.9 . . ?
C65 C64 C63 121.1(5) . . ?
C65 C64 H64 119.4 . . ?
C63 C64 H64 119.4 . . ?
C64 C65 C66 118.0(4) . . ?
C64 C65 C68 117.3(5) . . ?
C66 C65 C68 124.7(4) . . ?
C67 C66 C65 119.9(4) . . ?
C67 C66 C72 118.7(5) . . ?
C65 C66 C72 121.3(4) . . ?
C62 C67 C66 120.3(5) . . ?
C62 C67 C69 123.9(4) . . ?
C66 C67 C69 115.8(5) . . ?
O11 C68 O12 121.3(4) . . ?
O11 C68 C65 119.5(4) . . ?
O12 C68 C65 119.2(4) . . ?
O11 C68 Cd3 59.5(2) . 1_655 ?
O12 C68 Cd3 61.9(2) . 1_655 ?
C65 C68 Cd3 174.4(3) . 1_655 ?
C70 C69 C67 122.6(5) . . ?
C70 C69 H69 118.7 . . ?
C67 C69 H69 118.7 . . ?
C69 C70 C71 121.6(6) . . ?
C69 C70 H70 119.2 . . ?
C71 C70 H70 119.2 . . ?
C72 C71 C70 119.2(6) . . ?
C72 C71 H71 120.4 . . ?
C70 C71 H71 120.4 . . ?
C71 C72 C66 121.7(5) . . ?
C71 C72 H72 119.2 . . ?
C66 C72 H72 119.2 . . ?
O14 C73 O13 124.3(3) . . ?
O14 C73 C74 117.7(3) . . ?
O13 C73 C74 118.0(3) . . ?
C75 C74 C79 119.3(3) . . ?
C75 C74 C73 118.1(3) . . ?
C79 C74 C73 122.6(3) . . ?
C74 C75 C76 120.6(3) . . ?
C74 C75 H75 119.7 . . ?
C76 C75 H75 119.7 . . ?
C77 C76 C75 121.2(3) . . ?
C77 C76 H76 119.4 . . ?
C75 C76 H76 119.4 . . ?
C76 C77 C78 120.7(3) . . ?
C76 C77 C80 119.4(3) . . ?
C78 C77 C80 119.8(3) . . ?
C81 C78 C79 119.9(3) . . ?
C81 C78 C77 122.1(3) . . ?
C79 C78 C77 118.0(3) . . ?
C78 C79 C74 120.1(3) . . ?
C78 C79 C84 118.3(3) . . ?
C74 C79 C84 121.6(3) . . ?
O15 C80 O16 122.5(3) . . ?
O15 C80 C77 119.4(3) . . ?
O16 C80 C77 117.9(3) . . ?
C82 C81 C78 121.1(4) . . ?
C82 C81 H81 119.4 . . ?
C78 C81 H81 119.4 . . ?
C81 C82 C83 119.4(4) . . ?
C81 C82 H82 120.3 . . ?
C83 C82 H82 120.3 . . ?
C84 C83 C82 121.4(4) . . ?
C84 C83 H83 119.3 . . ?
C82 C83 H83 119.3 . . ?
C83 C84 C79 119.9(4) . . ?
C83 C84 H84 120.1 . . ?
C79 C84 H84 120.1 . . ?
O17 C85 N11 125.3(7) . . ?
O17 C85 H85 117.4 . . ?
N11 C85 H85 117.4 . . ?
N11 C86 H86A 109.5 . . ?
N11 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
N11 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
N11 C87 H87A 109.5 . . ?
N11 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
N11 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
O18 C88 N12 159.3(15) . . ?
O18 C88 H88A 100.3 . . ?
N12 C88 H88A 100.3 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C42 120.0 . . ?
C47 C48 H48 120.0 . . ?
C42 C48 H48 120.0 . . ?
C43 C42 C48 120.0 . . ?
C43 C42 C41 120.2(2) . . ?
C48 C42 C41 119.7(2) . . ?
C42 C43 C45 120.0 . . ?
C42 C43 C38 120.2(2) . . ?
C45 C43 C38 119.8(2) . . ?
C43 C45 C46 120.0 . . ?
C43 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
N12 C89 H89A 109.5 . . ?
N12 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
N12 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
N12 C90 H90A 109.5 . . ?
N12 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
N12 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C5 N1 C1 116.5(3) . . ?
C5 N1 Cd1 120.2(2) . . ?
C1 N1 Cd1 123.1(2) . . ?
C8 N2 C7 107.9(3) . . ?
C8 N2 H2B 126.1 . . ?
C7 N2 H2B 126.1 . . ?
C8 N3 C6 104.8(3) . . ?
C12 N4 C11 117.8(3) . . ?
C12 N4 Cd4 121.9(2) . 1_565 ?
C11 N4 Cd4 120.15(19) . 1_565 ?
C16 N5 C17 117.4(3) . . ?
C16 N5 Cd2 120.3(3) . 2_776 ?
C17 N5 Cd2 122.1(2) . 2_776 ?
C19 N6 C23 117.1(3) . . ?
C19 N6 Cd4 121.1(2) . . ?
C23 N6 Cd4 121.50(19) . . ?
C25 N7 C24 105.3(3) . . ?
C25 N8 C26 107.9(3) . . ?
C25 N8 H8A 126.1 . . ?
C26 N8 H8A 126.1 . . ?
C29 N9 C30 117.2(3) . . ?
C29 N9 Cd3 123.7(2) . 2 ?
C30 N9 Cd3 118.6(2) . 2 ?
C35 N10 C34 118.1(3) . . ?
C35 N10 Cd1 117.2(2) . 1_545 ?
C34 N10 Cd1 124.2(2) . 1_545 ?
C85 N11 C86 122.2(9) . . ?
C85 N11 C87 119.8(6) . . ?
C86 N11 C87 118.0(8) . . ?
C88 N12 C89 128.9(11) . . ?
C88 N12 C90 118.6(10) . . ?
C89 N12 C90 112.3(8) . . ?
C37 O1 Cd1 125.9(2) . . ?
C37 O2 Cd2 134.8(2) . . ?
C44 O3 Cd3 134.9(2) . . ?
C44 O4 Cd4 127.8(2) . . ?
C49 O5 Cd1 112.4(2) . . ?
C49 O6 Cd2 124.4(2) . . ?
C56 O7 Cd4 131.02(19) . 2_665 ?
C56 O7 Cd3 86.04(19) . 2_665 ?
Cd4 O7 Cd3 99.22(7) 2_665 2_665 ?
C56 O8 Cd3 98.8(2) . 2_665 ?
C61 O9 Cd2 89.8(3) . . ?
C61 O10 Cd2 95.8(3) . . ?
C68 O11 Cd3 94.0(3) . 1_655 ?
C68 O12 Cd3 91.0(3) . 1_655 ?
C73 O13 Cd3 121.0(2) . . ?
C73 O14 Cd4 116.5(2) . . ?
C80 O15 Cd2 95.5(2) . 2_666 ?
C80 O16 Cd1 130.2(2) . 2_666 ?
C80 O16 Cd2 88.4(2) . 2_666 ?
Cd1 O16 Cd2 100.80(8) 2_666 2_666 ?
C85 O17 Cd1 135.2(4) . . ?
C88 O18 Cd4 153.2(8) . . ?

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
N1 C1 C2 C3 0.0(6) . . . . ?
C1 C2 C3 C4 2.0(6) . . . . ?
C1 C2 C3 C6 179.4(4) . . . . ?
C2 C3 C4 C5 -2.9(7) . . . . ?
C6 C3 C4 C5 179.7(4) . . . . ?
C3 C4 C5 N1 1.8(8) . . . . ?
C2 C3 C6 N3 -147.7(4) . . . . ?
C4 C3 C6 N3 29.6(7) . . . . ?
C2 C3 C6 C7 32.2(8) . . . . ?
C4 C3 C6 C7 -150.5(5) . . . . ?
N3 C6 C7 N2 1.6(6) . . . . ?
C3 C6 C7 N2 -178.3(5) . . . . ?
N3 C6 C7 C9 -178.0(5) . . . . ?
C3 C6 C7 C9 2.0(10) . . . . ?
N2 C7 C9 C13 40.8(7) . . . . ?
C6 C7 C9 C13 -139.6(6) . . . . ?
N2 C7 C9 C10 -136.8(4) . . . . ?
C6 C7 C9 C10 42.8(8) . . . . ?
C13 C9 C10 C11 1.2(6) . . . . ?
C7 C9 C10 C11 178.8(3) . . . . ?
C9 C10 C11 N4 -0.7(5) . . . . ?
C10 C9 C13 C12 -1.5(6) . . . . ?
C7 C9 C13 C12 -179.1(4) . . . . ?
N4 C12 C13 C9 1.3(7) . . . . ?
N3 C8 C14 C15 -178.7(6) . . . . ?
N2 C8 C14 C15 1.3(10) . . . . ?
N3 C8 C14 C18 5.0(9) . . . . ?
N2 C8 C14 C18 -175.1(6) . . . . ?
C18 C14 C15 C16 -2.0(11) . . . . ?
C8 C14 C15 C16 -178.4(7) . . . . ?
C14 C15 C16 N5 -0.4(13) . . . . ?
C15 C14 C18 C17 3.1(10) . . . . ?
C8 C14 C18 C17 179.6(5) . . . . ?
N5 C17 C18 C14 -2.0(10) . . . . ?
N6 C19 C20 C21 1.8(6) . . . . ?
C19 C20 C21 C22 -1.0(5) . . . . ?
C19 C20 C21 C24 -177.5(3) . . . . ?
C20 C21 C22 C23 0.8(5) . . . . ?
C24 C21 C22 C23 177.3(3) . . . . ?
C21 C22 C23 N6 -1.3(5) . . . . ?
C20 C21 C24 N7 44.6(5) . . . . ?
C22 C21 C24 N7 -131.8(4) . . . . ?
C20 C21 C24 C26 -139.0(4) . . . . ?
C22 C21 C24 C26 44.6(6) . . . . ?
N7 C24 C26 N8 0.5(5) . . . . ?
C21 C24 C26 N8 -176.2(4) . . . . ?
N7 C24 C26 C32 -178.9(4) . . . . ?
C21 C24 C26 C32 4.4(8) . . . . ?
N7 C25 C27 C31 -171.2(5) . . . . ?
N8 C25 C27 C31 9.7(8) . . . . ?
N7 C25 C27 C28 5.0(8) . . . . ?
N8 C25 C27 C28 -174.1(5) . . . . ?
C31 C27 C28 C29 -4.9(10) . . . . ?
C25 C27 C28 C29 178.7(6) . . . . ?
C27 C28 C29 N9 3.4(11) . . . . ?
C28 C27 C31 C30 4.3(9) . . . . ?
C25 C27 C31 C30 -179.3(5) . . . . ?
N9 C30 C31 C27 -2.3(11) . . . . ?
N8 C26 C32 C33 -148.7(4) . . . . ?
C24 C26 C32 C33 30.6(6) . . . . ?
N8 C26 C32 C36 29.6(6) . . . . ?
C24 C26 C32 C36 -151.1(4) . . . . ?
C36 C32 C33 C34 2.0(5) . . . . ?
C26 C32 C33 C34 -179.6(3) . . . . ?
C32 C33 C34 N10 -0.9(5) . . . . ?
C33 C32 C36 C35 -2.0(5) . . . . ?
C26 C32 C36 C35 179.7(3) . . . . ?
N10 C35 C36 C32 0.7(6) . . . . ?
O2 C37 C38 C39 142.3(3) . . . . ?
O1 C37 C38 C39 -39.4(4) . . . . ?
O2 C37 C38 C43 -33.6(4) . . . . ?
O1 C37 C38 C43 144.7(3) . . . . ?
C43 C38 C39 C40 -0.3(2) . . . . ?
C37 C38 C39 C40 -176.5(3) . . . . ?
C38 C39 C40 C41 2.1(4) . . . . ?
C39 C40 C41 C42 -3.5(5) . . . . ?
C39 C40 C41 C44 175.6(3) . . . . ?
C40 C41 C44 O4 -137.5(4) . . . . ?
C42 C41 C44 O4 41.5(5) . . . . ?
C40 C41 C44 O3 38.2(4) . . . . ?
C42 C41 C44 O3 -142.9(3) . . . . ?
O5 C49 C50 C51 -90.0(5) . . . . ?
O6 C49 C50 C51 89.4(4) . . . . ?
O5 C49 C50 C55 90.1(4) . . . . ?
O6 C49 C50 C55 -90.4(4) . . . . ?
C55 C50 C51 C52 -1.8(6) . . . . ?
C49 C50 C51 C52 178.4(4) . . . . ?
C50 C51 C52 C53 0.2(7) . . . . ?
C51 C52 C53 C54 1.4(6) . . . . ?
C51 C52 C53 C56 179.8(4) . . . . ?
C52 C53 C54 C55 -1.4(5) . . . . ?
C56 C53 C54 C55 -179.7(3) . . . . ?
C52 C53 C54 C60 176.8(4) . . . . ?
C56 C53 C54 C60 -1.5(5) . . . . ?
C53 C54 C55 C57 178.6(4) . . . . ?
C60 C54 C55 C57 0.3(5) . . . . ?
C53 C54 C55 C50 -0.1(5) . . . . ?
C60 C54 C55 C50 -178.4(3) . . . . ?
C51 C50 C55 C57 -177.1(4) . . . . ?
C49 C50 C55 C57 2.8(5) . . . . ?
C51 C50 C55 C54 1.7(5) . . . . ?
C49 C50 C55 C54 -178.4(3) . . . . ?
C52 C53 C56 O8 -28.4(5) . . . . ?
C54 C53 C56 O8 149.9(3) . . . . ?
C52 C53 C56 O7 152.7(3) . . . . ?
C54 C53 C56 O7 -28.9(5) . . . . ?
C54 C55 C57 C58 -3.4(7) . . . . ?
C50 C55 C57 C58 175.4(5) . . . . ?
C55 C57 C58 C59 5.2(10) . . . . ?
C57 C58 C59 C60 -4.2(11) . . . . ?
C58 C59 C60 C54 1.2(10) . . . . ?
C55 C54 C60 C59 0.7(7) . . . . ?
C53 C54 C60 C59 -177.5(5) . . . . ?
O2 Cd2 C61 O10 88.4(4) . . . . ?
O6 Cd2 C61 O10 -3.7(4) . . . . ?
N5 Cd2 C61 O10 -91.9(4) 2_776 . . . ?
O15 Cd2 C61 O10 -179.2(4) 2_666 . . . ?
O9 Cd2 C61 O10 -179.0(5) . . . . ?
O16 Cd2 C61 O10 -145.1(4) 2_666 . . . ?
O2 Cd2 C61 O9 -92.5(3) . . . . ?
O10 Cd2 C61 O9 179.0(5) . . . . ?
O6 Cd2 C61 O9 175.4(3) . . . . ?
N5 Cd2 C61 O9 87.1(3) 2_776 . . . ?
O15 Cd2 C61 O9 -0.2(3) 2_666 . . . ?
O16 Cd2 C61 O9 33.9(6) 2_666 . . . ?
O2 Cd2 C61 C62 128(5) . . . . ?
O10 Cd2 C61 C62 39(5) . . . . ?
O6 Cd2 C61 C62 36(5) . . . . ?
N5 Cd2 C61 C62 -53(5) 2_776 . . . ?
O15 Cd2 C61 C62 -140(5) 2_666 . . . ?
O9 Cd2 C61 C62 -140(5) . . . . ?
O16 Cd2 C61 C62 -106(5) 2_666 . . . ?
O10 C61 C62 C63 163.8(6) . . . . ?
O9 C61 C62 C63 -12.4(7) . . . . ?
Cd2 C61 C62 C63 126(5) . . . . ?
O10 C61 C62 C67 -14.8(7) . . . . ?
O9 C61 C62 C67 169.0(5) . . . . ?
Cd2 C61 C62 C67 -53(5) . . . . ?
C67 C62 C63 C64 2.3(10) . . . . ?
C61 C62 C63 C64 -176.3(6) . . . . ?
C62 C63 C64 C65 -0.3(12) . . . . ?
C63 C64 C65 C66 -0.3(10) . . . . ?
C63 C64 C65 C68 -179.0(6) . . . . ?
C64 C65 C66 C67 -1.3(9) . . . . ?
C68 C65 C66 C67 177.3(5) . . . . ?
C64 C65 C66 C72 176.6(6) . . . . ?
C68 C65 C66 C72 -4.8(9) . . . . ?
C63 C62 C67 C66 -3.8(9) . . . . ?
C61 C62 C67 C66 174.7(5) . . . . ?
C63 C62 C67 C69 177.1(6) . . . . ?
C61 C62 C67 C69 -4.4(9) . . . . ?
C65 C66 C67 C62 3.4(9) . . . . ?
C72 C66 C67 C62 -174.5(6) . . . . ?
C65 C66 C67 C69 -177.5(5) . . . . ?
C72 C66 C67 C69 4.6(9) . . . . ?
C64 C65 C68 O11 12.5(8) . . . . ?
C66 C65 C68 O11 -166.2(5) . . . . ?
C64 C65 C68 O12 -170.4(5) . . . . ?
C66 C65 C68 O12 11.0(7) . . . . ?
C64 C65 C68 Cd3 90(4) . . . 1_655 ?
C66 C65 C68 Cd3 -88(4) . . . 1_655 ?
C62 C67 C69 C70 179.4(7) . . . . ?
C66 C67 C69 C70 0.3(11) . . . . ?
C67 C69 C70 C71 -2.3(15) . . . . ?
C69 C70 C71 C72 -1.0(16) . . . . ?
C70 C71 C72 C66 6.2(14) . . . . ?
C67 C66 C72 C71 -8.1(12) . . . . ?
C65 C66 C72 C71 174.0(8) . . . . ?
O14 C73 C74 C75 -126.2(4) . . . . ?
O13 C73 C74 C75 51.4(4) . . . . ?
O14 C73 C74 C79 51.0(5) . . . . ?
O13 C73 C74 C79 -131.5(3) . . . . ?
C79 C74 C75 C76 -0.2(6) . . . . ?
C73 C74 C75 C76 177.1(4) . . . . ?
C74 C75 C76 C77 1.9(7) . . . . ?
C75 C76 C77 C78 -1.7(6) . . . . ?
C75 C76 C77 C80 177.0(4) . . . . ?
C76 C77 C78 C81 -178.1(4) . . . . ?
C80 C77 C78 C81 3.2(5) . . . . ?
C76 C77 C78 C79 -0.2(5) . . . . ?
C80 C77 C78 C79 -178.8(3) . . . . ?
C81 C78 C79 C74 179.8(4) . . . . ?
C77 C78 C79 C74 1.8(5) . . . . ?
C81 C78 C79 C84 -0.3(6) . . . . ?
C77 C78 C79 C84 -178.3(4) . . . . ?
C75 C74 C79 C78 -1.6(5) . . . . ?
C73 C74 C79 C78 -178.7(3) . . . . ?
C75 C74 C79 C84 178.5(4) . . . . ?
C73 C74 C79 C84 1.4(6) . . . . ?
C76 C77 C80 O15 -114.5(4) . . . . ?
C78 C77 C80 O15 64.2(5) . . . . ?
C76 C77 C80 O16 61.5(5) . . . . ?
C78 C77 C80 O16 -119.8(3) . . . . ?
C79 C78 C81 C82 -0.4(8) . . . . ?
C77 C78 C81 C82 177.6(5) . . . . ?
C78 C81 C82 C83 2.3(11) . . . . ?
C81 C82 C83 C84 -3.7(13) . . . . ?
C82 C83 C84 C79 3.0(12) . . . . ?
C78 C79 C84 C83 -1.0(8) . . . . ?
C74 C79 C84 C83 178.9(6) . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C46 C47 C48 C42 0.0 . . . . ?
C47 C48 C42 C43 0.0 . . . . ?
C47 C48 C42 C41 -178.6(3) . . . . ?
C40 C41 C42 C43 3.2(4) . . . . ?
C44 C41 C42 C43 -175.7(3) . . . . ?
C40 C41 C42 C48 -178.2(2) . . . . ?
C44 C41 C42 C48 2.8(3) . . . . ?
C48 C42 C43 C45 0.0 . . . . ?
C41 C42 C43 C45 178.6(3) . . . . ?
C48 C42 C43 C38 179.83(9) . . . . ?
C41 C42 C43 C38 -1.6(3) . . . . ?
C39 C38 C43 C42 0.13(13) . . . . ?
C37 C38 C43 C42 176.0(3) . . . . ?
C39 C38 C43 C45 179.96(13) . . . . ?
C37 C38 C43 C45 -4.2(3) . . . . ?
C42 C43 C45 C46 0.0 . . . . ?
C38 C43 C45 C46 -179.83(9) . . . . ?
C47 C46 C45 C43 0.0 . . . . ?
C4 C5 N1 C1 0.2(7) . . . . ?
C4 C5 N1 Cd1 -175.6(4) . . . . ?
C2 C1 N1 C5 -1.2(5) . . . . ?
C2 C1 N1 Cd1 174.6(3) . . . . ?
O1 Cd1 N1 C5 15.7(13) . . . . ?
O5 Cd1 N1 C5 -142.3(3) . . . . ?
O16 Cd1 N1 C5 -29.8(3) 2_666 . . . ?
O17 Cd1 N1 C5 55.5(3) . . . . ?
N10 Cd1 N1 C5 137.6(3) 1_565 . . . ?
O1 Cd1 N1 C1 -159.9(11) . . . . ?
O5 Cd1 N1 C1 42.1(3) . . . . ?
O16 Cd1 N1 C1 154.6(3) 2_666 . . . ?
O17 Cd1 N1 C1 -120.0(3) . . . . ?
N10 Cd1 N1 C1 -38.0(3) 1_565 . . . ?
N3 C8 N2 C7 0.4(6) . . . . ?
C14 C8 N2 C7 -179.6(5) . . . . ?
C6 C7 N2 C8 -1.2(6) . . . . ?
C9 C7 N2 C8 178.5(5) . . . . ?
N2 C8 N3 C6 0.6(6) . . . . ?
C14 C8 N3 C6 -179.4(5) . . . . ?
C7 C6 N3 C8 -1.4(6) . . . . ?
C3 C6 N3 C8 178.6(5) . . . . ?
C13 C12 N4 C11 -0.7(6) . . . . ?
C13 C12 N4 Cd4 175.0(3) . . . 1_565 ?
C10 C11 N4 C12 0.4(5) . . . . ?
C10 C11 N4 Cd4 -175.4(3) . . . 1_565 ?
C15 C16 N5 C17 1.6(11) . . . . ?
C15 C16 N5 Cd2 176.8(6) . . . 2_776 ?
C18 C17 N5 C16 -0.3(9) . . . . ?
C18 C17 N5 Cd2 -175.5(5) . . . 2_776 ?
C20 C19 N6 C23 -2.2(5) . . . . ?
C20 C19 N6 Cd4 171.8(3) . . . . ?
C22 C23 N6 C19 1.9(5) . . . . ?
C22 C23 N6 Cd4 -172.1(3) . . . . ?
O4 Cd4 N6 C19 -115.6(6) . . . . ?
O14 Cd4 N6 C19 61.6(3) . . . . ?
O7 Cd4 N6 C19 -49.1(3) 2_665 . . . ?
O18 Cd4 N6 C19 -136.4(3) . . . . ?
N4 Cd4 N6 C19 141.5(3) 1_545 . . . ?
O4 Cd4 N6 C23 58.2(7) . . . . ?
O14 Cd4 N6 C23 -124.7(2) . . . . ?
O7 Cd4 N6 C23 124.6(2) 2_665 . . . ?
O18 Cd4 N6 C23 37.4(2) . . . . ?
N4 Cd4 N6 C23 -44.8(2) 1_545 . . . ?
N8 C25 N7 C24 -0.7(5) . . . . ?
C27 C25 N7 C24 -179.9(4) . . . . ?
C26 C24 N7 C25 0.1(5) . . . . ?
C21 C24 N7 C25 177.1(4) . . . . ?
N7 C25 N8 C26 1.0(5) . . . . ?
C27 C25 N8 C26 -179.8(4) . . . . ?
C24 C26 N8 C25 -0.9(5) . . . . ?
C32 C26 N8 C25 178.6(4) . . . . ?
C28 C29 N9 C30 -1.1(9) . . . . ?
C28 C29 N9 Cd3 171.2(5) . . . 2 ?
C31 C30 N9 C29 0.5(9) . . . . ?
C31 C30 N9 Cd3 -172.1(5) . . . 2 ?
C36 C35 N10 C34 0.4(6) . . . . ?
C36 C35 N10 Cd1 -172.4(3) . . . 1_545 ?
C33 C34 N10 C35 -0.4(5) . . . . ?
C33 C34 N10 Cd1 171.9(2) . . . 1_545 ?
O17 C85 N11 C86 -178.5(8) . . . . ?
O17 C85 N11 C87 -1.0(10) . . . . ?
O18 C88 N12 C89 28(3) . . . . ?
O18 C88 N12 C90 -157(3) . . . . ?
O2 C37 O1 Cd1 15.8(5) . . . . ?
C38 C37 O1 Cd1 -162.4(2) . . . . ?
O5 Cd1 O1 C37 45.1(3) . . . . ?
N1 Cd1 O1 C37 -112.9(12) . . . . ?
O16 Cd1 O1 C37 -67.4(3) 2_666 . . . ?
O17 Cd1 O1 C37 -152.4(3) . . . . ?
N10 Cd1 O1 C37 124.9(3) 1_565 . . . ?
O1 C37 O2 Cd2 34.8(6) . . . . ?
C38 C37 O2 Cd2 -147.1(3) . . . . ?
O10 Cd2 O2 C37 -179.1(4) . . . . ?
O6 Cd2 O2 C37 -90.9(4) . . . . ?
N5 Cd2 O2 C37 -23.3(11) 2_776 . . . ?
O15 Cd2 O2 C37 39.4(4) 2_666 . . . ?
O9 Cd2 O2 C37 126.8(4) . . . . ?
O16 Cd2 O2 C37 -13.9(4) 2_666 . . . ?
C61 Cd2 O2 C37 154.0(4) . . . . ?
O4 C44 O3 Cd3 -42.2(5) . . . . ?
C41 C44 O3 Cd3 142.5(3) . . . . ?
O13 Cd3 O3 C44 93.5(3) . . . . ?
O8 Cd3 O3 C44 -36.2(3) 2_665 . . . ?
O11 Cd3 O3 C44 -177.4(3) 1_455 . . . ?
N9 Cd3 O3 C44 -12.0(8) 2 . . . ?
O12 Cd3 O3 C44 -123.4(3) 1_455 . . . ?
O7 Cd3 O3 C44 16.4(3) 2_665 . . . ?
C68 Cd3 O3 C44 -150.5(3) 1_455 . . . ?
O3 C44 O4 Cd4 -7.9(5) . . . . ?
C41 C44 O4 Cd4 167.4(2) . . . . ?
O14 Cd4 O4 C44 -46.8(3) . . . . ?
N6 Cd4 O4 C44 130.4(6) . . . . ?
O7 Cd4 O4 C44 64.2(3) 2_665 . . . ?
O18 Cd4 O4 C44 151.2(3) . . . . ?
N4 Cd4 O4 C44 -126.9(3) 1_545 . . . ?
O6 C49 O5 Cd1 -8.9(5) . . . . ?
C50 C49 O5 Cd1 170.5(2) . . . . ?
O1 Cd1 O5 C49 -96.1(3) . . . . ?
N1 Cd1 O5 C49 82.1(3) . . . . ?
O16 Cd1 O5 C49 -5.8(3) 2_666 . . . ?
O17 Cd1 O5 C49 154.6(3) . . . . ?
N10 Cd1 O5 C49 177.9(3) 1_565 . . . ?
O5 C49 O6 Cd2 82.6(4) . . . . ?
C50 C49 O6 Cd2 -96.8(3) . . . . ?
O2 Cd2 O6 C49 -11.6(3) . . . . ?
O10 Cd2 O6 C49 83.6(3) . . . . ?
N5 Cd2 O6 C49 175.6(3) 2_776 . . . ?
O15 Cd2 O6 C49 -100.1(3) 2_666 . . . ?
O9 Cd2 O6 C49 88.6(3) . . . . ?
O16 Cd2 O6 C49 -104.3(3) 2_666 . . . ?
C61 Cd2 O6 C49 85.2(3) . . . . ?
O8 C56 O7 Cd4 91.9(4) . . . 2_665 ?
C53 C56 O7 Cd4 -89.3(3) . . . 2_665 ?
O8 C56 O7 Cd3 -6.9(3) . . . 2_665 ?
C53 C56 O7 Cd3 171.9(3) . . . 2_665 ?
O7 C56 O8 Cd3 7.7(3) . . . 2_665 ?
C53 C56 O8 Cd3 -171.1(2) . . . 2_665 ?
O10 C61 O9 Cd2 0.9(5) . . . . ?
C62 C61 O9 Cd2 177.1(3) . . . . ?
O2 Cd2 O9 C61 90.8(3) . . . . ?
O10 Cd2 O9 C61 -0.5(3) . . . . ?
O6 Cd2 O9 C61 -6.8(4) . . . . ?
N5 Cd2 O9 C61 -93.1(3) 2_776 . . . ?
O15 Cd2 O9 C61 179.9(3) 2_666 . . . ?
O16 Cd2 O9 C61 -167.0(2) 2_666 . . . ?
O9 C61 O10 Cd2 -1.0(5) . . . . ?
C62 C61 O10 Cd2 -177.1(3) . . . . ?
O2 Cd2 O10 C61 -94.4(4) . . . . ?
O6 Cd2 O10 C61 176.7(4) . . . . ?
N5 Cd2 O10 C61 88.8(4) 2_776 . . . ?
O15 Cd2 O10 C61 1.2(5) 2_666 . . . ?
O9 Cd2 O10 C61 0.5(3) . . . . ?
O16 Cd2 O10 C61 148.8(3) 2_666 . . . ?
O12 C68 O11 Cd3 -3.4(5) . . . 1_655 ?
C65 C68 O11 Cd3 173.7(3) . . . 1_655 ?
O11 C68 O12 Cd3 3.4(5) . . . 1_655 ?
C65 C68 O12 Cd3 -173.8(4) . . . 1_655 ?
O14 C73 O13 Cd3 -83.7(4) . . . . ?
C74 C73 O13 Cd3 98.9(3) . . . . ?
O3 Cd3 O13 C73 11.4(3) . . . . ?
O8 Cd3 O13 C73 99.7(3) 2_665 . . . ?
O11 Cd3 O13 C73 -87.8(3) 1_455 . . . ?
N9 Cd3 O13 C73 -178.1(3) 2 . . . ?
O12 Cd3 O13 C73 -89.8(3) 1_455 . . . ?
O7 Cd3 O13 C73 102.3(3) 2_665 . . . ?
C68 Cd3 O13 C73 -89.5(3) 1_455 . . . ?
O13 C73 O14 Cd4 13.4(5) . . . . ?
C74 C73 O14 Cd4 -169.2(2) . . . . ?
O4 Cd4 O14 C73 93.2(3) . . . . ?
N6 Cd4 O14 C73 -86.3(3) . . . . ?
O7 Cd4 O14 C73 1.3(3) 2_665 . . . ?
O18 Cd4 O14 C73 -179.8(4) . . . . ?
N4 Cd4 O14 C73 -175.0(3) 1_545 . . . ?
O16 C80 O15 Cd2 -4.4(4) . . . 2_666 ?
C77 C80 O15 Cd2 171.4(3) . . . 2_666 ?
O15 C80 O16 Cd1 -98.7(4) . . . 2_666 ?
C77 C80 O16 Cd1 85.5(4) . . . 2_666 ?
O15 C80 O16 Cd2 4.2(4) . . . 2_666 ?
C77 C80 O16 Cd2 -171.7(3) . . . 2_666 ?
N11 C85 O17 Cd1 178.6(4) . . . . ?
O1 Cd1 O17 C85 -23.5(5) . . . . ?
O5 Cd1 O17 C85 85.7(6) . . . . ?
N1 Cd1 O17 C85 159.5(5) . . . . ?
O16 Cd1 O17 C85 -112.4(5) 2_666 . . . ?
N10 Cd1 O17 C85 62.6(5) 1_565 . . . ?
N12 C88 O18 Cd4 -160.6(15) . . . . ?
O4 Cd4 O18 C88 -42.3(16) . . . . ?
O14 Cd4 O18 C88 -130.6(15) . . . . ?
N6 Cd4 O18 C88 134.6(16) . . . . ?
O7 Cd4 O18 C88 48.4(16) 2_665 . . . ?
N4 Cd4 O18 C88 -135.4(16) 1_545 . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 -0.001 0.004 3292.5 1628.6
_platon_squeeze_details          
; ?
;


_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        67.08
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.146
_refine_diff_density_min         -3.849
_refine_diff_density_rms         0.172
####################################################################### 
# 
# 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_1
_audit_block_doi                 10.5517/cc1j4sfw
_database_code_depnum_ccdc_archive 'CCDC 1404778'
_audit_update_record             
;
2015-06-03 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H30 Mn N10 O4'
_chemical_formula_weight         865.76

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'
Mn Mn 0.3368 0.7283 '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                   10.300(2)
_cell_length_b                   11.877(2)
_cell_length_c                   16.851(3)
_cell_angle_alpha                74.00(3)
_cell_angle_beta                 85.73(3)
_cell_angle_gamma                85.08(3)
_cell_volume                     1971.6(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5002
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      27.92

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             890
_exptl_absorpt_coefficient_mu    0.397
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            17482
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         28.29
_reflns_number_total             9651
_reflns_number_gt                7809
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0133P)²+4.7195P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9651
_refine_ls_number_parameters     604
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_ref         0.1441
_refine_ls_wR_factor_gt          0.1387
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.127
_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
Mn1 Mn 0.02054(4) 0.24230(4) 0.25582(3) 0.02102(11) Uani 1 1 d . . .
O1 O 0.0159(3) 0.1507(2) 0.16240(15) 0.0411(6) Uani 1 1 d . . .
O2 O 0.1469(3) 0.2355(3) 0.0576(2) 0.0616(9) Uani 1 1 d . . .
O3 O -0.0014(2) 0.3198(2) 0.35768(15) 0.0387(6) Uani 1 1 d . . .
O4 O -0.1876(2) 0.2939(3) 0.43410(17) 0.0463(7) Uani 1 1 d . . .
N1 N -0.1322(3) 0.1140(2) 0.31912(16) 0.0304(6) Uani 1 1 d . . .
N2 N -0.8172(3) 0.1091(2) 0.31764(17) 0.0309(6) Uani 1 1 d . . .
N3 N -0.3937(4) -0.6570(3) 0.6816(2) 0.0535(9) Uani 1 1 d . . .
N4 N -0.5599(3) -0.2517(2) 0.49313(16) 0.0302(6) Uani 1 1 d . . .
H4A H -0.6369 -0.2767 0.5046 0.036 Uiso 1 1 calc R . .
N5 N -0.3450(3) -0.2477(3) 0.49387(18) 0.0364(7) Uani 1 1 d . . .
N6 N 0.1786(3) 0.3716(2) 0.19935(17) 0.0317(6) Uani 1 1 d . . .
N7 N 0.8647(3) 0.3727(2) 0.18601(17) 0.0308(6) Uani 1 1 d . . .
N8 N 0.4408(5) 1.1396(3) -0.1736(2) 0.0639(11) Uani 1 1 d . . .
N9 N 0.6050(3) 0.7315(2) 0.00859(17) 0.0315(6) Uani 1 1 d . . .
H9A H 0.6817 0.7541 -0.0087 0.038 Uiso 1 1 calc R . .
N10 N 0.3887(3) 0.7343(3) 0.02314(18) 0.0365(7) Uani 1 1 d . . .
C1 C 0.0686(3) 0.1613(3) 0.0915(2) 0.0297(7) Uani 1 1 d . . .
C2 C 0.0255(4) 0.1170(3) -0.0414(2) 0.0374(8) Uani 1 1 d . . .
C3 C 0.0320(3) 0.0772(3) 0.04479(19) 0.0300(7) Uani 1 1 d . . .
C4 C 0.0072(4) -0.0384(3) 0.0859(2) 0.0380(8) Uani 1 1 d . . .
C5' C 0.0588(7) 0.2371(6) -0.0887(4) 0.0345(14) Uani 0.50 1 d P . .
H5' H 0.0804 0.2889 -0.0600 0.041 Uiso 0.50 1 calc PR . .
C5 C 0.0053(9) -0.0855(6) 0.1746(4) 0.0459(19) Uani 0.50 1 d P . .
H5 H 0.0272 -0.0363 0.2052 0.055 Uiso 0.50 1 calc PR . .
C6' C 0.0589(8) 0.2742(6) -0.1739(5) 0.0418(17) Uani 0.50 1 d P . .
H6' H 0.0807 0.3499 -0.2019 0.050 Uiso 0.50 1 calc PR . .
C6 C -0.0262(10) -0.1975(7) 0.2179(5) 0.056(2) Uani 0.50 1 d P . .
H6 H -0.0256 -0.2214 0.2753 0.067 Uiso 0.50 1 calc PR . .
C7 C -0.0810(3) 0.3363(3) 0.41474(19) 0.0278(6) Uani 1 1 d . . .
C8 C -0.0492(3) 0.5401(3) 0.4213(2) 0.0327(7) Uani 1 1 d . . .
C9 C -0.0396(3) 0.4201(3) 0.45980(18) 0.0273(6) Uani 1 1 d . . .
C10 C 0.0084(3) 0.3794(3) 0.53868(19) 0.0324(7) Uani 1 1 d . . .
C11 C 0.0147(6) 0.2629(6) 0.5822(4) 0.0331(14) Uani 0.50 1 d P . .
H11 H -0.0146 0.2089 0.5580 0.040 Uiso 0.50 1 calc PR . .
C11' C -0.1002(7) 0.5809(6) 0.3423(4) 0.0331(14) Uani 0.50 1 d P . .
H11' H -0.1299 0.5278 0.3175 0.040 Uiso 0.50 1 calc PR . .
C12' C -0.1064(8) 0.6978(7) 0.3020(5) 0.0466(19) Uani 0.50 1 d P . .
H12' H -0.1394 0.7245 0.2497 0.056 Uiso 0.50 1 calc PR . .
C12 C 0.0621(8) 0.2227(6) 0.6594(5) 0.0436(18) Uani 0.50 1 d P . .
H12 H 0.0651 0.1429 0.6864 0.052 Uiso 0.50 1 calc PR . .
C13 C -0.2302(3) 0.0904(3) 0.2791(2) 0.0344(7) Uani 1 1 d . . .
H13 H -0.2377 0.1304 0.2237 0.041 Uiso 1 1 calc R . .
C14 C -0.3199(3) 0.0100(3) 0.3162(2) 0.0353(8) Uani 1 1 d . . .
H14 H -0.3887 -0.0008 0.2869 0.042 Uiso 1 1 calc R . .
C15 C -0.3065(3) -0.0551(3) 0.3978(2) 0.0322(7) Uani 1 1 d . . .
C16 C -0.2022(3) -0.0337(3) 0.4381(2) 0.0367(8) Uani 1 1 d . . .
H16 H -0.1873 -0.0773 0.4920 0.044 Uiso 1 1 calc R . .
C17 C -0.1211(3) 0.0525(3) 0.3974(2) 0.0338(7) Uani 1 1 d . . .
H17 H -0.0548 0.0687 0.4264 0.041 Uiso 1 1 calc R . .
C18 C -0.3951(3) -0.1456(3) 0.4413(2) 0.0324(7) Uani 1 1 d . . .
C19 C -0.5288(3) -0.1461(3) 0.4405(2) 0.0298(7) Uani 1 1 d . . .
C20 C -0.6266(3) -0.0589(3) 0.39684(19) 0.0291(6) Uani 1 1 d . . .
C21 C -0.6160(3) 0.0601(3) 0.3850(2) 0.0338(7) Uani 1 1 d . . .
H21 H -0.5435 0.0864 0.4025 0.041 Uiso 1 1 calc R . .
C22 C -0.7133(3) 0.1397(3) 0.3472(2) 0.0324(7) Uani 1 1 d . . .
H22 H -0.7059 0.2189 0.3422 0.039 Uiso 1 1 calc R . .
C23 C -0.8247(4) -0.0059(3) 0.3280(3) 0.0457(10) Uani 1 1 d . . .
H23 H -0.8953 -0.0296 0.3068 0.055 Uiso 1 1 calc R . .
C24 C -0.7352(3) -0.0917(3) 0.3679(3) 0.0416(9) Uani 1 1 d . . .
H24 H -0.7478 -0.1706 0.3753 0.050 Uiso 1 1 calc R . .
C25 C -0.4470(3) -0.3101(3) 0.5241(2) 0.0313(7) Uani 1 1 d . . .
C26 C -0.4344(3) -0.4278(3) 0.5804(2) 0.0325(7) Uani 1 1 d . . .
C27 C -0.5365(4) -0.5006(3) 0.6056(2) 0.0377(8) Uani 1 1 d . . .
H27 H -0.6205 -0.4744 0.5891 0.045 Uiso 1 1 calc R . .
C28 C -0.5113(4) -0.6129(3) 0.6556(2) 0.0461(9) Uani 1 1 d . . .
H28 H -0.5808 -0.6607 0.6722 0.055 Uiso 1 1 calc R . .
C29 C -0.2977(4) -0.5860(4) 0.6575(3) 0.0526(10) Uani 1 1 d . . .
H29 H -0.2149 -0.6146 0.6754 0.063 Uiso 1 1 calc R . .
C30 C -0.3116(4) -0.4727(3) 0.6077(2) 0.0458(9) Uani 1 1 d . . .
H30 H -0.2401 -0.4270 0.5926 0.055 Uiso 1 1 calc R . .
C31 C 0.2959(3) 0.3409(3) 0.16929(19) 0.0303(7) Uani 1 1 d . . .
H31 H 0.3181 0.2615 0.1753 0.036 Uiso 1 1 calc R . .
C32 C 0.3862(3) 0.4203(3) 0.1299(2) 0.0304(7) Uani 1 1 d . . .
H32 H 0.4676 0.3939 0.1117 0.036 Uiso 1 1 calc R . .
C33 C 0.3547(3) 0.5391(3) 0.1175(2) 0.0300(7) Uani 1 1 d . . .
C34 C 0.2322(3) 0.5718(3) 0.1480(2) 0.0400(8) Uani 1 1 d . . .
H34 H 0.2060 0.6508 0.1407 0.048 Uiso 1 1 calc R . .
C35 C 0.1502(4) 0.4864(3) 0.1889(2) 0.0412(8) Uani 1 1 d . . .
H35 H 0.0702 0.5101 0.2106 0.049 Uiso 1 1 calc R . .
C36 C 0.4406(3) 0.6292(3) 0.0709(2) 0.0308(7) Uani 1 1 d . . .
C37 C 0.5763(3) 0.6267(3) 0.0636(2) 0.0289(7) Uani 1 1 d . . .
C38 C 0.6757(3) 0.5397(3) 0.10419(19) 0.0270(6) Uani 1 1 d . . .
C39 C 0.7896(3) 0.5092(3) 0.0625(2) 0.0325(7) Uani 1 1 d . . .
H39 H 0.8049 0.5448 0.0064 0.039 Uiso 1 1 calc R . .
C40 C 0.8792(3) 0.4258(3) 0.1054(2) 0.0331(7) Uani 1 1 d . . .
H40 H 0.9538 0.4053 0.0764 0.040 Uiso 1 1 calc R . .
C41 C 0.7548(3) 0.4018(3) 0.2260(2) 0.0322(7) Uani 1 1 d . . .
H41 H 0.7424 0.3654 0.2822 0.039 Uiso 1 1 calc R . .
C42 C 0.6602(3) 0.4825(3) 0.1882(2) 0.0317(7) Uani 1 1 d . . .
H42 H 0.5854 0.4992 0.2185 0.038 Uiso 1 1 calc R . .
C43 C 0.4896(3) 0.7932(3) -0.0136(2) 0.0339(7) Uani 1 1 d . . .
C44 C 0.4767(4) 0.9117(3) -0.0699(2) 0.0360(8) Uani 1 1 d . . .
C45 C 0.5817(4) 0.9732(4) -0.1102(3) 0.0513(10) Uani 1 1 d . . .
H45 H 0.6666 0.9398 -0.1030 0.062 Uiso 1 1 calc R . .
C46 C 0.5584(5) 1.0852(4) -0.1614(3) 0.0596(12) Uani 1 1 d . . .
H46 H 0.6297 1.1248 -0.1891 0.072 Uiso 1 1 calc R . .
C47 C 0.3424(5) 1.0791(4) -0.1344(3) 0.0637(13) Uani 1 1 d . . .
H47 H 0.2587 1.1148 -0.1426 0.076 Uiso 1 1 calc R . .
C48 C 0.3540(4) 0.9676(4) -0.0826(3) 0.0507(10) Uani 1 1 d . . .
H48 H 0.2804 0.9304 -0.0565 0.061 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O3 2.150(2) . ?
Mn1 O1 2.151(2) . ?
Mn1 N1 2.280(3) . ?
Mn1 N7 2.283(3) 1_455 ?
Mn1 N2 2.298(3) 1_655 ?
Mn1 N6 2.303(3) . ?
O1 C1 1.254(4) . ?
O2 C1 1.236(4) . ?
O3 C7 1.262(4) . ?
O4 C7 1.232(4) . ?
N1 C17 1.328(4) . ?
N1 C13 1.344(4) . ?
N2 C22 1.331(4) . ?
N2 C23 1.337(4) . ?
N2 Mn1 2.298(3) 1_455 ?
N3 C29 1.322(6) . ?
N3 C28 1.334(5) . ?
N4 C25 1.364(4) . ?
N4 C19 1.370(4) . ?
N4 H4A 0.8600 . ?
N5 C25 1.326(4) . ?
N5 C18 1.375(4) . ?
N6 C35 1.335(5) . ?
N6 C31 1.336(4) . ?
N7 C40 1.334(4) . ?
N7 C41 1.344(4) . ?
N7 Mn1 2.283(3) 1_655 ?
N8 C47 1.321(6) . ?
N8 C46 1.325(6) . ?
N9 C43 1.363(4) . ?
N9 C37 1.372(4) . ?
N9 H9A 0.8600 . ?
N10 C43 1.320(4) . ?
N10 C36 1.374(4) . ?
C1 C3 1.516(4) . ?
C2 C3 1.402(4) . ?
C2 C4 1.423(5) 2 ?
C2 C5' 1.485(8) . ?
C3 C4 1.394(5) . ?
C4 C2 1.423(5) 2 ?
C4 C5 1.443(8) . ?
C5' C6' 1.381(10) . ?
C5' H5' 0.9300 . ?
C5 C6 1.383(10) . ?
C5 H5 0.9300 . ?
C6' C6 1.399(11) 2 ?
C6' H6' 0.9300 . ?
C6 C6' 1.399(11) 2 ?
C6 C12' 1.808(12) 1_545 ?
C6 C12 2.016(11) 2_556 ?
C6 H6 0.9300 . ?
C7 C9 1.512(4) . ?
C8 C9 1.393(5) . ?
C8 C11' 1.410(7) . ?
C8 C10 1.418(4) 2_566 ?
C9 C10 1.396(4) . ?
C10 C11 1.374(7) . ?
C10 C8 1.418(4) 2_566 ?
C11 C12 1.368(10) . ?
C11 H11 0.9300 . ?
C11' C12' 1.365(10) . ?
C11' H11' 0.9300 . ?
C12' C12 1.407(11) 2_566 ?
C12' C6 1.808(12) 1_565 ?
C12' H12' 0.9300 . ?
C12 C12' 1.407(11) 2_566 ?
C12 C6 2.016(11) 2_556 ?
C12 H12 0.9300 . ?
C13 C14 1.376(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.390(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.389(5) . ?
C15 C18 1.470(4) . ?
C16 C17 1.375(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.378(4) . ?
C19 C20 1.463(4) . ?
C20 C24 1.378(5) . ?
C20 C21 1.385(5) . ?
C21 C22 1.380(5) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.376(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.458(4) . ?
C26 C27 1.386(5) . ?
C26 C30 1.390(5) . ?
C27 C28 1.382(5) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.379(5) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.381(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.382(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.391(5) . ?
C33 C36 1.462(4) . ?
C34 C35 1.376(5) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.393(4) . ?
C37 C38 1.456(4) . ?
C38 C39 1.394(4) . ?
C38 C42 1.395(4) . ?
C39 C40 1.380(4) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C42 1.367(5) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.466(4) . ?
C44 C48 1.380(5) . ?
C44 C45 1.385(5) . ?
C45 C46 1.385(6) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C48 1.371(6) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?

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
O3 Mn1 O1 171.07(9) . . ?
O3 Mn1 N1 89.76(10) . . ?
O1 Mn1 N1 81.47(10) . . ?
O3 Mn1 N7 91.63(10) . 1_455 ?
O1 Mn1 N7 86.96(11) . 1_455 ?
N1 Mn1 N7 91.44(10) . 1_455 ?
O3 Mn1 N2 91.98(10) . 1_655 ?
O1 Mn1 N2 89.71(10) . 1_655 ?
N1 Mn1 N2 90.05(10) . 1_655 ?
N7 Mn1 N2 176.11(10) 1_455 1_655 ?
O3 Mn1 N6 87.45(10) . . ?
O1 Mn1 N6 101.37(10) . . ?
N1 Mn1 N6 176.68(10) . . ?
N7 Mn1 N6 90.45(10) 1_455 . ?
N2 Mn1 N6 88.24(10) 1_655 . ?
C1 O1 Mn1 135.2(2) . . ?
C7 O3 Mn1 142.9(2) . . ?
C17 N1 C13 117.0(3) . . ?
C17 N1 Mn1 119.9(2) . . ?
C13 N1 Mn1 122.9(2) . . ?
C22 N2 C23 116.0(3) . . ?
C22 N2 Mn1 123.2(2) . 1_455 ?
C23 N2 Mn1 120.9(2) . 1_455 ?
C29 N3 C28 116.2(3) . . ?
C25 N4 C19 107.7(3) . . ?
C25 N4 H4A 126.2 . . ?
C19 N4 H4A 126.2 . . ?
C25 N5 C18 105.3(3) . . ?
C35 N6 C31 116.2(3) . . ?
C35 N6 Mn1 119.3(2) . . ?
C31 N6 Mn1 124.2(2) . . ?
C40 N7 C41 117.0(3) . . ?
C40 N7 Mn1 122.5(2) . 1_655 ?
C41 N7 Mn1 120.5(2) . 1_655 ?
C47 N8 C46 115.7(4) . . ?
C43 N9 C37 107.3(3) . . ?
C43 N9 H9A 126.3 . . ?
C37 N9 H9A 126.3 . . ?
C43 N10 C36 105.7(3) . . ?
O2 C1 O1 124.4(3) . . ?
O2 C1 C3 118.6(3) . . ?
O1 C1 C3 117.0(3) . . ?
C3 C2 C4 119.4(3) . 2 ?
C3 C2 C5' 122.1(4) . . ?
C4 C2 C5' 118.4(4) 2 . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 C1 121.1(3) . . ?
C2 C3 C1 118.9(3) . . ?
C3 C4 C2 120.6(3) . 2 ?
C3 C4 C5 123.9(4) . . ?
C2 C4 C5 115.4(4) 2 . ?
C6' C5' C2 122.1(6) . . ?
C6' C5' H5' 118.9 . . ?
C2 C5' H5' 118.9 . . ?
C6 C5 C4 125.6(6) . . ?
C6 C5 H5 117.2 . . ?
C4 C5 H5 117.2 . . ?
C5' C6' C6 119.7(7) . 2 ?
C5' C6' H6' 120.2 . . ?
C6 C6' H6' 120.2 2 . ?
C5 C6 C6' 118.8(7) . 2 ?
C5 C6 C12' 153.6(8) . 1_545 ?
C6' C6 C12' 81.6(6) 2 1_545 ?
C5 C6 C12 115.3(6) . 2_556 ?
C6' C6 C12 124.3(6) 2 2_556 ?
C12' C6 C12 42.7(4) 1_545 2_556 ?
C5 C6 H6 120.6 . . ?
C6' C6 H6 120.6 2 . ?
C12' C6 H6 42.6 1_545 . ?
C12 C6 H6 13.5 2_556 . ?
O4 C7 O3 126.2(3) . . ?
O4 C7 C9 118.9(3) . . ?
O3 C7 C9 114.8(3) . . ?
C9 C8 C11' 119.4(4) . . ?
C9 C8 C10 120.3(3) . 2_566 ?
C11' C8 C10 120.3(4) . 2_566 ?
C8 C9 C10 119.6(3) . . ?
C8 C9 C7 119.0(3) . . ?
C10 C9 C7 121.4(3) . . ?
C11 C10 C9 122.9(4) . . ?
C11 C10 C8 117.0(4) . 2_566 ?
C9 C10 C8 120.1(3) . 2_566 ?
C12 C11 C10 123.1(6) . . ?
C12 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
C12' C11' C8 120.5(6) . . ?
C12' C11' H11' 119.7 . . ?
C8 C11' H11' 119.7 . . ?
C11' C12' C12 119.2(7) . 2_566 ?
C11' C12' C6 141.0(7) . 1_565 ?
C12 C12' C6 76.5(6) 2_566 1_565 ?
C11' C12' H12' 120.4 . . ?
C12 C12' H12' 120.4 2_566 . ?
C6 C12' H12' 57.5 1_565 . ?
C11 C12 C12' 119.8(7) . 2_566 ?
C11 C12 C6 147.1(7) . 2_556 ?
C12' C12 C6 60.7(5) 2_566 2_556 ?
C11 C12 H12 120.1 . . ?
C12' C12 H12 120.1 2_566 . ?
C6 C12 H12 69.6 2_556 . ?
N1 C13 C14 123.2(3) . . ?
N1 C13 H13 118.4 . . ?
C14 C13 H13 118.4 . . ?
C13 C14 C15 119.3(3) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C14 C15 C16 117.3(3) . . ?
C14 C15 C18 122.9(3) . . ?
C16 C15 C18 119.7(3) . . ?
C17 C16 C15 119.4(3) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
N1 C17 C16 123.7(3) . . ?
N1 C17 H17 118.2 . . ?
C16 C17 H17 118.2 . . ?
N5 C18 C19 110.4(3) . . ?
N5 C18 C15 119.3(3) . . ?
C19 C18 C15 130.2(3) . . ?
N4 C19 C18 105.3(3) . . ?
N4 C19 C20 122.9(3) . . ?
C18 C19 C20 131.8(3) . . ?
C24 C20 C21 117.1(3) . . ?
C24 C20 C19 121.5(3) . . ?
C21 C20 C19 121.3(3) . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
N2 C22 C21 123.5(3) . . ?
N2 C22 H22 118.3 . . ?
C21 C22 H22 118.3 . . ?
N2 C23 C24 124.5(3) . . ?
N2 C23 H23 117.8 . . ?
C24 C23 H23 117.8 . . ?
C23 C24 C20 119.1(3) . . ?
C23 C24 H24 120.5 . . ?
C20 C24 H24 120.5 . . ?
N5 C25 N4 111.2(3) . . ?
N5 C25 C26 122.6(3) . . ?
N4 C25 C26 126.1(3) . . ?
C27 C26 C30 117.4(3) . . ?
C27 C26 C25 124.1(3) . . ?
C30 C26 C25 118.4(3) . . ?
C28 C27 C26 118.9(4) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
N3 C28 C27 124.1(4) . . ?
N3 C28 H28 117.9 . . ?
C27 C28 H28 117.9 . . ?
N3 C29 C30 124.6(4) . . ?
N3 C29 H29 117.7 . . ?
C30 C29 H29 117.7 . . ?
C29 C30 C26 118.8(4) . . ?
C29 C30 H30 120.6 . . ?
C26 C30 H30 120.6 . . ?
N6 C31 C32 123.7(3) . . ?
N6 C31 H31 118.1 . . ?
C32 C31 H31 118.1 . . ?
C31 C32 C33 119.6(3) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C32 C33 C34 117.0(3) . . ?
C32 C33 C36 123.1(3) . . ?
C34 C33 C36 119.9(3) . . ?
C35 C34 C33 119.4(3) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
N6 C35 C34 124.0(3) . . ?
N6 C35 H35 118.0 . . ?
C34 C35 H35 118.0 . . ?
N10 C36 C37 109.8(3) . . ?
N10 C36 C33 120.2(3) . . ?
C37 C36 C33 130.0(3) . . ?
N9 C37 C36 105.4(3) . . ?
N9 C37 C38 123.1(3) . . ?
C36 C37 C38 131.5(3) . . ?
C39 C38 C42 116.8(3) . . ?
C39 C38 C37 122.7(3) . . ?
C42 C38 C37 120.5(3) . . ?
C40 C39 C38 119.2(3) . . ?
C40 C39 H39 120.4 . . ?
C38 C39 H39 120.4 . . ?
N7 C40 C39 123.7(3) . . ?
N7 C40 H40 118.2 . . ?
C39 C40 H40 118.2 . . ?
N7 C41 C42 123.1(3) . . ?
N7 C41 H41 118.4 . . ?
C42 C41 H41 118.4 . . ?
C41 C42 C38 120.1(3) . . ?
C41 C42 H42 119.9 . . ?
C38 C42 H42 119.9 . . ?
N10 C43 N9 111.8(3) . . ?
N10 C43 C44 123.3(3) . . ?
N9 C43 C44 124.9(3) . . ?
C48 C44 C45 117.2(3) . . ?
C48 C44 C43 119.0(3) . . ?
C45 C44 C43 123.7(3) . . ?
C44 C45 C46 118.9(4) . . ?
C44 C45 H45 120.6 . . ?
C46 C45 H45 120.6 . . ?
N8 C46 C45 124.1(4) . . ?
N8 C46 H46 117.9 . . ?
C45 C46 H46 117.9 . . ?
N8 C47 C48 125.1(5) . . ?
N8 C47 H47 117.5 . . ?
C48 C47 H47 117.5 . . ?
C47 C48 C44 118.9(4) . . ?
C47 C48 H48 120.6 . . ?
C44 C48 H48 120.6 . . ?

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
O3 Mn1 O1 C1 164.8(6) . . . . ?
N1 Mn1 O1 C1 175.6(3) . . . . ?
N7 Mn1 O1 C1 83.7(3) 1_455 . . . ?
N2 Mn1 O1 C1 -94.3(3) 1_655 . . . ?
N6 Mn1 O1 C1 -6.1(4) . . . . ?
O1 Mn1 O3 C7 -15.2(9) . . . . ?
N1 Mn1 O3 C7 -25.9(4) . . . . ?
N7 Mn1 O3 C7 65.5(4) 1_455 . . . ?
N2 Mn1 O3 C7 -116.0(4) 1_655 . . . ?
N6 Mn1 O3 C7 155.9(4) . . . . ?
O3 Mn1 N1 C17 -50.8(3) . . . . ?
O1 Mn1 N1 C17 130.9(3) . . . . ?
N7 Mn1 N1 C17 -142.4(3) 1_455 . . . ?
N2 Mn1 N1 C17 41.2(3) 1_655 . . . ?
N6 Mn1 N1 C17 -18(2) . . . . ?
O3 Mn1 N1 C13 134.1(3) . . . . ?
O1 Mn1 N1 C13 -44.2(3) . . . . ?
N7 Mn1 N1 C13 42.5(3) 1_455 . . . ?
N2 Mn1 N1 C13 -133.9(3) 1_655 . . . ?
N6 Mn1 N1 C13 167.1(17) . . . . ?
O3 Mn1 N6 C35 -53.9(3) . . . . ?
O1 Mn1 N6 C35 124.7(3) . . . . ?
N1 Mn1 N6 C35 -86.9(19) . . . . ?
N7 Mn1 N6 C35 37.7(3) 1_455 . . . ?
N2 Mn1 N6 C35 -146.0(3) 1_655 . . . ?
O3 Mn1 N6 C31 131.9(3) . . . . ?
O1 Mn1 N6 C31 -49.5(3) . . . . ?
N1 Mn1 N6 C31 98.9(18) . . . . ?
N7 Mn1 N6 C31 -136.4(3) 1_455 . . . ?
N2 Mn1 N6 C31 39.9(3) 1_655 . . . ?
Mn1 O1 C1 O2 2.0(6) . . . . ?
Mn1 O1 C1 C3 -177.6(2) . . . . ?
C4 C2 C3 C4 0.3(6) 2 . . . ?
C5' C2 C3 C4 -176.2(4) . . . . ?
C4 C2 C3 C1 179.2(3) 2 . . . ?
C5' C2 C3 C1 2.8(6) . . . . ?
O2 C1 C3 C4 145.2(4) . . . . ?
O1 C1 C3 C4 -35.2(5) . . . . ?
O2 C1 C3 C2 -33.7(5) . . . . ?
O1 C1 C3 C2 145.8(3) . . . . ?
C2 C3 C4 C2 -0.3(6) . . . 2 ?
C1 C3 C4 C2 -179.2(3) . . . 2 ?
C2 C3 C4 C5 -176.8(5) . . . . ?
C1 C3 C4 C5 4.2(7) . . . . ?
C3 C2 C5' C6' 176.6(6) . . . . ?
C4 C2 C5' C6' 0.0(8) 2 . . . ?
C3 C4 C5 C6 176.1(8) . . . . ?
C2 C4 C5 C6 -0.7(11) 2 . . . ?
C2 C5' C6' C6 0.3(11) . . . 2 ?
C4 C5 C6 C6' 0.3(15) . . . 2 ?
C4 C5 C6 C12' -136.6(14) . . . 1_545 ?
C4 C5 C6 C12 -165.7(7) . . . 2_556 ?
Mn1 O3 C7 O4 7.7(6) . . . . ?
Mn1 O3 C7 C9 -169.9(3) . . . . ?
C11' C8 C9 C10 -178.7(4) . . . . ?
C10 C8 C9 C10 1.1(6) 2_566 . . . ?
C11' C8 C9 C7 1.5(6) . . . . ?
C10 C8 C9 C7 -178.6(3) 2_566 . . . ?
O4 C7 C9 C8 -102.2(4) . . . . ?
O3 C7 C9 C8 75.6(4) . . . . ?
O4 C7 C9 C10 78.0(4) . . . . ?
O3 C7 C9 C10 -104.1(4) . . . . ?
C8 C9 C10 C11 176.7(4) . . . . ?
C7 C9 C10 C11 -3.6(6) . . . . ?
C8 C9 C10 C8 -1.1(6) . . . 2_566 ?
C7 C9 C10 C8 178.6(3) . . . 2_566 ?
C9 C10 C11 C12 179.8(6) . . . . ?
C8 C10 C11 C12 -2.4(9) 2_566 . . . ?
C9 C8 C11' C12' -177.6(6) . . . . ?
C10 C8 C11' C12' 2.5(9) 2_566 . . . ?
C8 C11' C12' C12 -0.5(12) . . . 2_566 ?
C8 C11' C12' C6 104.9(10) . . . 1_565 ?
C10 C11 C12 C12' 0.5(12) . . . 2_566 ?
C10 C11 C12 C6 81.8(13) . . . 2_556 ?
C17 N1 C13 C14 2.3(5) . . . . ?
Mn1 N1 C13 C14 177.6(3) . . . . ?
N1 C13 C14 C15 -3.2(6) . . . . ?
C13 C14 C15 C16 0.6(5) . . . . ?
C13 C14 C15 C18 -177.8(3) . . . . ?
C14 C15 C16 C17 2.6(5) . . . . ?
C18 C15 C16 C17 -178.9(3) . . . . ?
C13 N1 C17 C16 1.2(5) . . . . ?
Mn1 N1 C17 C16 -174.2(3) . . . . ?
C15 C16 C17 N1 -3.6(6) . . . . ?
C25 N5 C18 C19 0.6(4) . . . . ?
C25 N5 C18 C15 179.2(3) . . . . ?
C14 C15 C18 N5 140.7(4) . . . . ?
C16 C15 C18 N5 -37.7(5) . . . . ?
C14 C15 C18 C19 -41.0(6) . . . . ?
C16 C15 C18 C19 140.6(4) . . . . ?
C25 N4 C19 C18 0.5(4) . . . . ?
C25 N4 C19 C20 -178.9(3) . . . . ?
N5 C18 C19 N4 -0.7(4) . . . . ?
C15 C18 C19 N4 -179.1(4) . . . . ?
N5 C18 C19 C20 178.6(3) . . . . ?
C15 C18 C19 C20 0.3(7) . . . . ?
N4 C19 C20 C24 -35.9(5) . . . . ?
C18 C19 C20 C24 144.8(4) . . . . ?
N4 C19 C20 C21 142.1(3) . . . . ?
C18 C19 C20 C21 -37.2(6) . . . . ?
C24 C20 C21 C22 1.3(5) . . . . ?
C19 C20 C21 C22 -176.8(3) . . . . ?
C23 N2 C22 C21 1.4(5) . . . . ?
Mn1 N2 C22 C21 179.5(3) 1_455 . . . ?
C20 C21 C22 N2 -2.8(5) . . . . ?
C22 N2 C23 C24 1.4(6) . . . . ?
Mn1 N2 C23 C24 -176.7(3) 1_455 . . . ?
N2 C23 C24 C20 -2.8(7) . . . . ?
C21 C20 C24 C23 1.3(6) . . . . ?
C19 C20 C24 C23 179.4(4) . . . . ?
C18 N5 C25 N4 -0.2(4) . . . . ?
C18 N5 C25 C26 177.4(3) . . . . ?
C19 N4 C25 N5 -0.2(4) . . . . ?
C19 N4 C25 C26 -177.8(3) . . . . ?
N5 C25 C26 C27 -172.3(3) . . . . ?
N4 C25 C26 C27 5.0(6) . . . . ?
N5 C25 C26 C30 4.5(5) . . . . ?
N4 C25 C26 C30 -178.2(4) . . . . ?
C30 C26 C27 C28 -0.3(5) . . . . ?
C25 C26 C27 C28 176.5(3) . . . . ?
C29 N3 C28 C27 0.7(6) . . . . ?
C26 C27 C28 N3 -0.2(6) . . . . ?
C28 N3 C29 C30 -0.7(7) . . . . ?
N3 C29 C30 C26 0.2(7) . . . . ?
C27 C26 C30 C29 0.3(6) . . . . ?
C25 C26 C30 C29 -176.7(4) . . . . ?
C35 N6 C31 C32 0.5(5) . . . . ?
Mn1 N6 C31 C32 174.8(2) . . . . ?
N6 C31 C32 C33 -2.2(5) . . . . ?
C31 C32 C33 C34 1.5(5) . . . . ?
C31 C32 C33 C36 -175.3(3) . . . . ?
C32 C33 C34 C35 0.7(5) . . . . ?
C36 C33 C34 C35 177.5(3) . . . . ?
C31 N6 C35 C34 1.8(6) . . . . ?
Mn1 N6 C35 C34 -172.8(3) . . . . ?
C33 C34 C35 N6 -2.4(6) . . . . ?
C43 N10 C36 C37 1.2(4) . . . . ?
C43 N10 C36 C33 -176.9(3) . . . . ?
C32 C33 C36 N10 144.9(3) . . . . ?
C34 C33 C36 N10 -31.8(5) . . . . ?
C32 C33 C36 C37 -32.8(6) . . . . ?
C34 C33 C36 C37 150.5(4) . . . . ?
C43 N9 C37 C36 1.2(4) . . . . ?
C43 N9 C37 C38 -176.8(3) . . . . ?
N10 C36 C37 N9 -1.5(4) . . . . ?
C33 C36 C37 N9 176.4(3) . . . . ?
N10 C36 C37 C38 176.2(3) . . . . ?
C33 C36 C37 C38 -5.9(6) . . . . ?
N9 C37 C38 C39 -43.2(5) . . . . ?
C36 C37 C38 C39 139.5(4) . . . . ?
N9 C37 C38 C42 136.8(3) . . . . ?
C36 C37 C38 C42 -40.5(5) . . . . ?
C42 C38 C39 C40 0.1(5) . . . . ?
C37 C38 C39 C40 -179.9(3) . . . . ?
C41 N7 C40 C39 1.4(5) . . . . ?
Mn1 N7 C40 C39 -176.6(3) 1_655 . . . ?
C38 C39 C40 N7 -1.2(5) . . . . ?
C40 N7 C41 C42 -0.5(5) . . . . ?
Mn1 N7 C41 C42 177.6(3) 1_655 . . . ?
N7 C41 C42 C38 -0.5(5) . . . . ?
C39 C38 C42 C41 0.7(5) . . . . ?
C37 C38 C42 C41 -179.3(3) . . . . ?
C36 N10 C43 N9 -0.4(4) . . . . ?
C36 N10 C43 C44 -179.2(3) . . . . ?
C37 N9 C43 N10 -0.5(4) . . . . ?
C37 N9 C43 C44 178.2(3) . . . . ?
N10 C43 C44 C48 3.1(6) . . . . ?
N9 C43 C44 C48 -175.5(4) . . . . ?
N10 C43 C44 C45 -178.4(4) . . . . ?
N9 C43 C44 C45 3.0(6) . . . . ?
C48 C44 C45 C46 -0.9(6) . . . . ?
C43 C44 C45 C46 -179.4(4) . . . . ?
C47 N8 C46 C45 -1.4(7) . . . . ?
C44 C45 C46 N8 1.4(7) . . . . ?
C46 N8 C47 C48 1.0(8) . . . . ?
N8 C47 C48 C44 -0.7(8) . . . . ?
C45 C44 C48 C47 0.6(6) . . . . ?
C43 C44 C48 C47 179.1(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        28.29
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.068
